From 511a539c23a60edc42303d5f299c141179157671 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Mon, 22 Jun 2020 17:01:38 -0400 Subject: [PATCH 001/151] Metal chemistry, grain growth --- src/clib/Make.config.objects | 9 +- src/clib/Make.mach.hive-gcc | 90 + src/clib/Make.mach.linux-gnu | 12 +- src/clib/Make.mach.win10 | 89 + src/clib/calc_grain_size_increment_1d.F | 405 + src/clib/calc_rates_dust_pop3_c30.c | 25483 ++++++++++++++++++ src/clib/calc_rates_dust_pop3_f13.c | 19873 ++++++++++++++ src/clib/calc_rates_g.F | 22 + src/clib/calc_rates_md.c | 2307 ++ src/clib/calculate_cooling_time.c | 489 +- src/clib/calculate_gamma.c | 49 + src/clib/calculate_pressure.c | 49 + src/clib/calculate_temperature.c | 49 + src/clib/cool1d_multi_g.F | 1058 +- src/clib/cool_multi_time_g.F | 338 +- src/clib/gaussj_g.F | 84 + src/clib/grackle.h | 55 + src/clib/grackle_chemistry_data.h | 200 + src/clib/grackle_fortran_interface.def | 70 + src/clib/grackle_types.h | 38 + src/clib/initialize_chemistry_data.c | 80 +- src/clib/lookup_cool_rates0d.F | 1976 ++ src/clib/lookup_dust_rates1d.F | 323 + src/clib/scopy.sh | 47 + src/clib/set_default_chemistry_parameters.c | 33 + src/clib/solve_chemistry.c | 628 +- src/clib/solve_rate_cool_g.F | 4130 ++- 27 files changed, 57938 insertions(+), 48 deletions(-) create mode 100644 src/clib/Make.mach.hive-gcc create mode 100644 src/clib/Make.mach.win10 create mode 100644 src/clib/calc_grain_size_increment_1d.F create mode 100644 src/clib/calc_rates_dust_pop3_c30.c create mode 100644 src/clib/calc_rates_dust_pop3_f13.c create mode 100644 src/clib/calc_rates_md.c create mode 100644 src/clib/gaussj_g.F create mode 100644 src/clib/lookup_cool_rates0d.F create mode 100644 src/clib/lookup_dust_rates1d.F create mode 100644 src/clib/scopy.sh diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index 6fe06ca9..2d7bd5c8 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -23,8 +23,14 @@ OBJS_CONFIG_LIB = \ calc_temp1d_cloudy_g.lo \ calc_temp_cloudy_g.lo \ calc_rates_g.lo \ + calc_rates_md.lo \ + calc_rates_dust_pop3_c30.lo \ + calc_rates_dust_pop3_f13.lo \ + lookup_cool_rates0d.lo \ calc_tdust_1d_g.lo \ calc_tdust_3d_g.lo \ + calc_grain_size_increment_1d.lo \ + lookup_dust_rates1d.lo \ cie_thin_cooling_rate_g.lo \ colh2diss_g.lo \ coll_rates_g.lo \ @@ -39,4 +45,5 @@ OBJS_CONFIG_LIB = \ set_default_chemistry_parameters.lo \ solve_chemistry.lo \ solve_rate_cool_g.lo \ - update_UVbackground_rates.lo + update_UVbackground_rates.lo \ + gaussj_g.lo diff --git a/src/clib/Make.mach.hive-gcc b/src/clib/Make.mach.hive-gcc new file mode 100644 index 00000000..b2e0e01f --- /dev/null +++ b/src/clib/Make.mach.hive-gcc @@ -0,0 +1,90 @@ +#======================================================================= +# +# FILE: Make.mach.linux-gnu +# +# DESCRIPTION: Makefile settings for a machine running Ubuntu 8.04 +# +# AUTHOR: Rick Wagner (rick@ucsd.edu) +# +# DATE: 2008-09-16 +# +# This configuration assumes that build-essentials, gfortran, +# OpenMPI and HDF5 have been installed using apt-get. +# +#======================================================================= + +MACH_TEXT = Georgia Tech HIVE (GNU) +MACH_VALID = 1 +MACH_FILE = Make.mach.hive-gcc + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = $(HOME)/usr/local/ +#LOCAL_HDF5_INSTALL = /storage/home/hhive1/jw254/local/ +#LOCAL_HDF5_INSTALL = /usr/local/pacerepov1/hdf5/1.8.19/mvapich2-2.1/intel-15.0 + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CC_NOMPI = gcc # C compiler +MACH_CXX_NOMPI = g++ # C++ compiler +MACH_FC_NOMPI = gfortran # Fortran 77 +MACH_F90_NOMPI = gfortran # Fortran 90 +MACH_LD_NOMPI = gcc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC \ + -DSWITCH_TO_NR_SCHEME \ + -DGRACKLE_MD + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_CPPFLAGS = -P -traditional +MACH_CFLAGS = +MACH_CXXFLAGS = +MACH_FFLAGS = -fno-second-underscore -ffixed-line-length-132 +MACH_F90FLAGS = -fno-second-underscore +MACH_LDFLAGS = + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = -Wall -g +MACH_OPT_DEBUG = -g +MACH_OPT_HIGH = -O2 +MACH_OPT_AGGRESSIVE = -O3 -g + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes + +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries +LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.linux-gnu b/src/clib/Make.mach.linux-gnu index b5311a74..a24c5c8b 100644 --- a/src/clib/Make.mach.linux-gnu +++ b/src/clib/Make.mach.linux-gnu @@ -36,13 +36,15 @@ MACH_LIBTOOL = libtool # Machine-dependent defines #----------------------------------------------------------------------- -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC \ + -DSWITCH_TO_NR_SCHEME \ + -DGRACKLE_MD #----------------------------------------------------------------------- # Compiler flag settings #----------------------------------------------------------------------- -MACH_OMPFLAGS = -fopenmp +MACH_OMPFLAGS = #-fopenmp MACH_CPPFLAGS = -P -traditional MACH_CFLAGS = MACH_CXXFLAGS = @@ -63,7 +65,7 @@ MACH_OPT_AGGRESSIVE = -O3 -g # Includes #----------------------------------------------------------------------- -LOCAL_INCLUDES_HDF5 = -I/usr/include/hdf5/serial # HDF5 includes +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) @@ -71,7 +73,7 @@ MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) # Libraries #----------------------------------------------------------------------- -LOCAL_LIBS_HDF5 = -L/usr/lib/x86_64-linux-gnu/ -lhdf5_serial -lz # HDF5 libraries +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) @@ -80,6 +82,6 @@ MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) # Installation #----------------------------------------------------------------------- -MACH_INSTALL_PREFIX = $(HOME)/local +MACH_INSTALL_PREFIX = $(HOME)/usr/local MACH_INSTALL_LIB_DIR = MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.win10 b/src/clib/Make.mach.win10 new file mode 100644 index 00000000..81111c77 --- /dev/null +++ b/src/clib/Make.mach.win10 @@ -0,0 +1,89 @@ +#======================================================================= +# +# FILE: Make.mach.linux-gnu +# +# DESCRIPTION: Makefile settings for a machine running Ubuntu +# +# AUTHOR: Rick Wagner (rick@ucsd.edu) +# +# DATE: 2008-09-16 +# +# This configuration assumes that build-essentials, gfortran, +# OpenMPI and HDF5 have been installed using apt-get. +# +#======================================================================= + +MACH_TEXT = Use apt-get to install libhdf5-serial-dev gfortran +MACH_VALID = 1 +MACH_FILE = Make.mach.linux-gnu + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = $(HOME)/usr/local + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CC_NOMPI = gcc # C compiler +MACH_CXX_NOMPI = g++ # C++ compiler +MACH_FC_NOMPI = gfortran # Fortran 77 +MACH_F90_NOMPI = gfortran # Fortran 90 +MACH_LD_NOMPI = gcc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC \ + -DSWITCH_TO_NR_SCHEME \ + -DGRACKLE_MD + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_OMPFLAGS = #-fopenmp +MACH_CPPFLAGS = -P -traditional +MACH_CFLAGS = +MACH_CXXFLAGS = +MACH_FFLAGS = -fno-second-underscore -ffixed-line-length-132 +MACH_F90FLAGS = -fno-second-underscore +MACH_LDFLAGS = + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = -Wall -g +MACH_OPT_DEBUG = -g +MACH_OPT_HIGH = -O2 +MACH_OPT_AGGRESSIVE = -O3 -g + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes + +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries +LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F new file mode 100644 index 00000000..95fa6ad6 --- /dev/null +++ b/src/clib/calc_grain_size_increment_1d.F @@ -0,0 +1,405 @@ +#ifdef GRACKLE_MD +#include "phys_const.def" + +! Compute grain size increment + + subroutine calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , metal, metal_SN1, metal_SN2 + & , SN1_fSiM, SN1_fFeM, SN1_fMg2SiO4, SN1_fMgSiO3 + & , SN1_fFe3O4, SN1_fAC, SN1_fSiO2D, SN1_fMgO + & , SN1_fFeS, SN1_fAl2O3 + & , SN1_r0SiM, SN1_r0FeM, SN1_r0Mg2SiO4, SN1_r0MgSiO3 + & , SN1_r0Fe3O4, SN1_r0AC, SN1_r0SiO2D, SN1_r0MgO + & , SN1_r0FeS, SN1_r0Al2O3 + & , SN1_a0SiM, SN1_a0FeM, SN1_a0Mg2SiO4, SN1_a0MgSiO3 + & , SN1_a0Fe3O4, SN1_a0AC, SN1_a0SiO2D, SN1_a0MgO + & , SN1_a0FeS, SN1_a0Al2O3 + & , SN1_v0SiM, SN1_v0FeM, SN1_v0Mg2SiO4, SN1_v0MgSiO3 + & , SN1_v0Fe3O4, SN1_v0AC, SN1_v0SiO2D, SN1_v0MgO + & , SN1_v0FeS, SN1_v0Al2O3 + & , SN1_N + & , SN1_RSiM, SN1_RFeM, SN1_RMg2SiO4, SN1_RMgSiO3 + & , SN1_RFe3O4, SN1_RAC, SN1_RSiO2D, SN1_RMgO + & , SN1_RFeS, SN1_RAl2O3 + & , SN2_fSiM, SN2_fFeM, SN2_fMg2SiO4, SN2_fMgSiO3 + & , SN2_fFe3O4, SN2_fAC, SN2_fSiO2D, SN2_fMgO + & , SN2_fFeS, SN2_fAl2O3 + & , SN2_r0SiM, SN2_r0FeM, SN2_r0Mg2SiO4, SN2_r0MgSiO3 + & , SN2_r0Fe3O4, SN2_r0AC, SN2_r0SiO2D, SN2_r0MgO + & , SN2_r0FeS, SN2_r0Al2O3 + & , SN2_a0SiM, SN2_a0FeM, SN2_a0Mg2SiO4, SN2_a0MgSiO3 + & , SN2_a0Fe3O4, SN2_a0AC, SN2_a0SiO2D, SN2_a0MgO + & , SN2_a0FeS, SN2_a0Al2O3 + & , SN2_v0SiM, SN2_v0FeM, SN2_v0Mg2SiO4, SN2_v0MgSiO3 + & , SN2_v0Fe3O4, SN2_v0AC, SN2_v0SiO2D, SN2_v0MgO + & , SN2_v0FeS, SN2_v0Al2O3 + & , SN2_N + & , SN2_RSiM, SN2_RFeM, SN2_RMg2SiO4, SN2_RMgSiO3 + & , SN2_RFe3O4, SN2_RAC, SN2_RSiO2D, SN2_RMgO + & , SN2_RFeS, SN2_RAl2O3 + & , FSN1_SiM, FSN1_FeM, FSN1_Mg2SiO4, FSN1_MgSiO3 + & , FSN1_Fe3O4, FSN1_AC, FSN1_SiO2D, FSN1_MgO + & , FSN1_FeS, FSN1_Al2O3 + & , FSN2_SiM, FSN2_FeM, FSN2_Mg2SiO4, FSN2_MgSiO3 + & , FSN2_Fe3O4, FSN2_AC, FSN2_SiO2D, FSN2_MgO + & , FSN2_FeS, FSN2_Al2O3 + & ) + + implicit NONE +#include "grackle_fortran_types.def" + +! in + logical itmask(in) + integer igrgr + integer in, jn, kn, is, ie, j, k + R_PREC SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + & , metal(in,jn,kn) + & , metal_SN1(in,jn,kn), metal_SN2(in,jn,kn) +! table + real*8 SN1_fSiM, SN1_fFeM, SN1_fMg2SiO4, SN1_fMgSiO3 + & , SN1_fFe3O4, SN1_fAC, SN1_fSiO2D, SN1_fMgO + & , SN1_fFeS, SN1_fAl2O3 + real*8 SN1_r0SiM, SN1_r0FeM, SN1_r0Mg2SiO4, SN1_r0MgSiO3 + & , SN1_r0Fe3O4, SN1_r0AC, SN1_r0SiO2D, SN1_r0MgO + & , SN1_r0FeS, SN1_r0Al2O3 + real*8 SN1_a0SiM, SN1_a0FeM, SN1_a0Mg2SiO4, SN1_a0MgSiO3 + & , SN1_a0Fe3O4, SN1_a0AC, SN1_a0SiO2D, SN1_a0MgO + & , SN1_a0FeS, SN1_a0Al2O3 + real*8 SN1_v0SiM, SN1_v0FeM, SN1_v0Mg2SiO4, SN1_v0MgSiO3 + & , SN1_v0Fe3O4, SN1_v0AC, SN1_v0SiO2D, SN1_v0MgO + & , SN1_v0FeS, SN1_v0Al2O3 + integer SN1_N(3) + real*8 SN1_RSiM(SN1_N(3)), SN1_RFeM(SN1_N(3)) + & , SN1_RMg2SiO4(SN1_N(3)), SN1_RMgSiO3(SN1_N(3)) + & , SN1_RFe3O4(SN1_N(3)), SN1_RAC(SN1_N(3)) + & , SN1_RSiO2D(SN1_N(3)), SN1_RMgO(SN1_N(3)) + & , SN1_RFeS(SN1_N(3)), SN1_RAl2O3(SN1_N(3)) + real*8 SN2_fSiM, SN2_fFeM, SN2_fMg2SiO4, SN2_fMgSiO3 + & , SN2_fFe3O4, SN2_fAC, SN2_fSiO2D, SN2_fMgO + & , SN2_fFeS, SN2_fAl2O3 + real*8 SN2_r0SiM, SN2_r0FeM, SN2_r0Mg2SiO4, SN2_r0MgSiO3 + & , SN2_r0Fe3O4, SN2_r0AC, SN2_r0SiO2D, SN2_r0MgO + & , SN2_r0FeS, SN2_r0Al2O3 + real*8 SN2_a0SiM, SN2_a0FeM, SN2_a0Mg2SiO4, SN2_a0MgSiO3 + & , SN2_a0Fe3O4, SN2_a0AC, SN2_a0SiO2D, SN2_a0MgO + & , SN2_a0FeS, SN2_a0Al2O3 + real*8 SN2_v0SiM, SN2_v0FeM, SN2_v0Mg2SiO4, SN2_v0MgSiO3 + & , SN2_v0Fe3O4, SN2_v0AC, SN2_v0SiO2D, SN2_v0MgO + & , SN2_v0FeS, SN2_v0Al2O3 + integer SN2_N(3) + real*8 SN2_RSiM(SN2_N(3)), SN2_RFeM(SN2_N(3)) + & , SN2_RMg2SiO4(SN2_N(3)), SN2_RMgSiO3(SN2_N(3)) + & , SN2_RFe3O4(SN2_N(3)), SN2_RAC(SN2_N(3)) + & , SN2_RSiO2D(SN2_N(3)), SN2_RMgO(SN2_N(3)) + & , SN2_RFeS(SN2_N(3)), SN2_RAl2O3(SN2_N(3)) +! out + real*8 FSN1_SiM(in), FSN1_FeM(in), FSN1_Mg2SiO4(in) + & , FSN1_MgSiO3(in), FSN1_Fe3O4(in), FSN1_AC(in) + & , FSN1_SiO2D(in), FSN1_MgO(in), FSN1_FeS(in) + & , FSN1_Al2O3(in) + real*8 FSN2_SiM(in), FSN2_FeM(in), FSN2_Mg2SiO4(in) + & , FSN2_MgSiO3(in), FSN2_Fe3O4(in), FSN2_AC(in) + & , FSN2_SiO2D(in), FSN2_MgO(in), FSN2_FeS(in) + & , FSN2_Al2O3(in) + + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , SiM, metal_SN1, metal_SN2 + & , SN1_fSiM + & , SN1_r0SiM, SN1_a0SiM, SN1_v0SiM + & , SN1_N, SN1_RSiM + & , SN2_fSiM + & , SN2_r0SiM, SN2_a0SiM, SN2_v0SiM + & , SN2_N, SN2_RSiM + & , FSN1_SiM, FSN2_SiM + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , FeM, metal_SN1, metal_SN2 + & , SN1_fFeM + & , SN1_r0FeM, SN1_a0FeM, SN1_v0FeM + & , SN1_N, SN1_RFeM + & , SN2_fFeM + & , SN2_r0FeM, SN2_a0FeM, SN2_v0FeM + & , SN2_N, SN2_RFeM + & , FSN1_FeM, FSN2_FeM + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , Mg2SiO4, metal_SN1, metal_SN2 + & , SN1_fMg2SiO4 + & , SN1_r0Mg2SiO4, SN1_a0Mg2SiO4, SN1_v0Mg2SiO4 + & , SN1_N, SN1_RMg2SiO4 + & , SN2_fMg2SiO4 + & , SN2_r0Mg2SiO4, SN2_a0Mg2SiO4, SN2_v0Mg2SiO4 + & , SN2_N, SN2_RMg2SiO4 + & , FSN1_Mg2SiO4, FSN2_Mg2SiO4 + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , MgSiO3, metal_SN1, metal_SN2 + & , SN1_fMgSiO3 + & , SN1_r0MgSiO3, SN1_a0MgSiO3, SN1_v0MgSiO3 + & , SN1_N, SN1_RMgSiO3 + & , SN2_fMgSiO3 + & , SN2_r0MgSiO3, SN2_a0MgSiO3, SN2_v0MgSiO3 + & , SN2_N, SN2_RMgSiO3 + & , FSN1_MgSiO3, FSN2_MgSiO3 + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , Fe3O4, metal_SN1, metal_SN2 + & , SN1_fFe3O4 + & , SN1_r0Fe3O4, SN1_a0Fe3O4, SN1_v0Fe3O4 + & , SN1_N, SN1_RFe3O4 + & , SN2_fFe3O4 + & , SN2_r0Fe3O4, SN2_a0Fe3O4, SN2_v0Fe3O4 + & , SN2_N, SN2_RFe3O4 + & , FSN1_Fe3O4, FSN2_Fe3O4 + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , AC, metal_SN1, metal_SN2 + & , SN1_fAC + & , SN1_r0AC, SN1_a0AC, SN1_v0AC + & , SN1_N, SN1_RAC + & , SN2_fAC + & , SN2_r0AC, SN2_a0AC, SN2_v0AC + & , SN2_N, SN2_RAC + & , FSN1_AC, FSN2_AC + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , SiO2D, metal_SN1, metal_SN2 + & , SN1_fSiO2D + & , SN1_r0SiO2D, SN1_a0SiO2D, SN1_v0SiO2D + & , SN1_N, SN1_RSiO2D + & , SN2_fSiO2D + & , SN2_r0SiO2D, SN2_a0SiO2D, SN2_v0SiO2D + & , SN2_N, SN2_RSiO2D + & , FSN1_SiO2D, FSN2_SiO2D + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , MgO, metal_SN1, metal_SN2 + & , SN1_fMgO + & , SN1_r0MgO, SN1_a0MgO, SN1_v0MgO + & , SN1_N, SN1_RMgO + & , SN2_fMgO + & , SN2_r0MgO, SN2_a0MgO, SN2_v0MgO + & , SN2_N, SN2_RMgO + & , FSN1_MgO, FSN2_MgO + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , FeS, metal_SN1, metal_SN2 + & , SN1_fFeS + & , SN1_r0FeS, SN1_a0FeS, SN1_v0FeS + & , SN1_N, SN1_RFeS + & , SN2_fFeS + & , SN2_r0FeS, SN2_a0FeS, SN2_v0FeS + & , SN2_N, SN2_RFeS + & , FSN1_FeS, FSN2_FeS + & ) + + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , Al2O3, metal_SN1, metal_SN2 + & , SN1_fAl2O3 + & , SN1_r0Al2O3, SN1_a0Al2O3, SN1_v0Al2O3 + & , SN1_N, SN1_RAl2O3 + & , SN2_fAl2O3 + & , SN2_r0Al2O3, SN2_a0Al2O3, SN2_v0Al2O3 + & , SN2_N, SN2_RAl2O3 + & , FSN1_Al2O3, FSN2_Al2O3 + & ) + + return + end + +!======================================================================= +!////////////// CALC_GRAIN_SIZE_INCREMENT_SPECIES_1D \\\\\\\\\\\\\\\\\\ + + subroutine calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , gr, metal_SN1, metal_SN2 + & , SN1_fgr + & , SN1_r0gr, SN1_a0gr, SN1_v0gr + & , SN1_N, SN1_Rgr + & , SN2_fgr + & , SN2_r0gr, SN2_a0gr, SN2_v0gr + & , SN2_N, SN2_Rgr + & , FSN1_gr, FSN2_gr + & ) + + + implicit NONE +! input + logical itmask(in) + integer igrgr + integer in, jn, kn, is, ie, j, k + R_PREC gr(in,jn,kn) + R_PREC metal_SN1(in,jn,kn), metal_SN2(in,jn,kn) + integer SN1_N(3) + real*8 SN1_fgr, SN1_r0gr, SN1_a0gr, SN1_v0gr, SN1_Rgr(SN1_N(3)) + integer SN2_N(3) + real*8 SN2_fgr, SN2_r0gr, SN2_a0gr, SN2_v0gr, SN2_Rgr(SN2_N(3)) +! output + real*8 FSN1_gr(in), FSN2_gr(in) +! local + integer i + real*8 coef0, coef1, coef2, coef3 + real*8 dr + real*8 d_SN1, n_SN1 + real*8 d_SN2, n_SN2 + real*8 dRgr, dRgr2, dRgr3 + real*8 pi + parameter (pi = 3.14159265358979323846d0) + real*8 a2r, m2r + parameter (a2r = 4.d0 * pi) + parameter (m2r = 4.d0 * pi / 3.d0) + + do i = is+1, ie+1 + if ( itmask(i) ) then + + if(igrgr .eq. 0) then + + FSN1_gr(i) = 0.d0 + FSN2_gr(i) = 0.d0 + + else + + if( SN1_fgr .gt. 0.d0) then + d_SN1 = SN1_fgr * metal_SN1(i,j,k) + n_SN1 = d_SN1 / SN1_v0gr + else + d_SN1 = 0.d0 + n_SN1 = 0.d0 + endif + if( SN2_fgr .gt. 0.d0) then + d_SN2 = SN2_fgr * metal_SN2(i,j,k) + n_SN2 = d_SN2 / SN2_v0gr + else + d_SN2 = 0.d0 + n_SN2 = 0.d0 + endif + + if ( (d_SN1 + d_SN2) .gt. 0.d0 ) then + coef0 = d_SN1 + d_SN2 - gr(i,j,k) + coef1 = n_SN1 * SN1_a0gr + & + n_SN2 * SN2_a0gr + coef2 =(n_SN1 * SN1_r0gr + & + n_SN2 * SN2_r0gr + & ) * a2r + coef3 =(n_SN1 + n_SN2) * m2r + call solve_cubic_equation( + & coef2/coef3, coef1/coef3, coef0/coef3, dr) + dRgr = min(max(dr, 0.d0), SN1_Rgr(SN1_N(3))) + else + dRgr = 0.d0 + endif + + dRgr2 = dRgr * dRgr + dRgr3 = dRgr2 * dRgr + + if (SN1_v0gr .gt. 0.d0) then + FSN1_gr(i) = log10( + & ( SN1_v0gr + & + SN1_a0gr*dRgr + & + a2r*SN1_r0gr*dRgr2 + & + m2r *dRgr3 + & ) / SN1_v0gr ) + else + FSN1_gr(i) = 0.d0 + endif + if (SN2_v0gr .gt. 0.d0) then + FSN2_gr(i) = log10( + & ( SN2_v0gr + & + SN2_a0gr*dRgr + & + a2r*SN2_r0gr*dRgr2 + & + m2r *dRgr3 + & ) / SN2_v0gr ) + else + FSN2_gr(i) = 0.d0 + endif + + endif + + endif + enddo + + return + end + +!======================================================================= +!//////////////// SUBROUTINE SOLVE_CUBIC_EQUATION \\\\\\\\\\\\\\\\\\\\\ + + subroutine solve_cubic_equation(a, b, c, root) + + implicit NONE + +! General Arguments + + real*8 a, b, c + real*8 root + real*8 root1, root2, root3 + +! Locals + + real*8 q, r, m + real*8 th + real*8 s,t + real*8 pi + parameter (pi = 3.14159265358979323846d0) + + q = (a*a - 3.d0*b)/9.d0 + r = (2.d0*a*a*a - 9.d0*a*b + 27.d0*c)/54.d0 + m = r*r - q*q*q + + if (m .lt. 0.d0) then !! three real roots + write(*,*) "something's wrong" + stop + th = acos( r / sqrt(q*q*q) ) + root1 = -(2.d0*sqrt(q)*cos( th /3.d0))-a/3.d0 + root2 = -(2.d0*sqrt(q)*cos((th+2.d0*pi)/3.d0))-a/3.d0 + root3 = -(2.d0*sqrt(q)*cos((th-2.d0*pi)/3.d0))-a/3.d0 + else !! one real root + if(r .gt. 0.d0) then + s = -( r+sqrt(m))**(1.d0/3.d0) + else + s = (-r+sqrt(m))**(1.d0/3.d0) + endif + t = q/s + root = s+t-a/3.d0 + endif + + return + end +#endif diff --git a/src/clib/calc_rates_dust_pop3_c30.c b/src/clib/calc_rates_dust_pop3_c30.c new file mode 100644 index 00000000..5054f07e --- /dev/null +++ b/src/clib/calc_rates_dust_pop3_c30.c @@ -0,0 +1,25483 @@ +#ifdef GRACKLE_MD +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_pop3_c30(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) +{ + double HC30_SiM[] = { + -21.640, -21.603, -21.567, -21.531, -21.496, -21.461, -21.427, -21.394, -21.361, -21.328, -21.296, + -21.592, -21.555, -21.519, -21.483, -21.448, -21.414, -21.379, -21.346, -21.313, -21.280, -21.248, + -21.545, -21.508, -21.472, -21.436, -21.401, -21.366, -21.332, -21.298, -21.265, -21.233, -21.201, + -21.498, -21.461, -21.424, -21.389, -21.353, -21.319, -21.285, -21.251, -21.218, -21.186, -21.154, + -21.451, -21.414, -21.378, -21.342, -21.307, -21.272, -21.238, -21.205, -21.172, -21.139, -21.107, + -21.405, -21.368, -21.331, -21.296, -21.260, -21.226, -21.192, -21.158, -21.125, -21.093, -21.060, + -21.359, -21.322, -21.285, -21.250, 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-5.275, -4.712, -4.149, -3.585, -3.022, + -8.758, -8.078, -7.487, -6.917, -6.352, -5.788, -5.225, -4.662, -4.099, -3.535, -2.972, + -8.708, -8.028, -7.437, -6.867, -6.302, -5.738, -5.175, -4.612, -4.049, -3.485, -2.922, + -8.658, -7.978, -7.387, -6.817, -6.252, -5.688, -5.125, -4.562, -3.999, -3.435, -2.872, + -8.608, -7.928, -7.337, -6.767, -6.202, -5.638, -5.075, -4.512, -3.949, -3.385, -2.822, + -8.558, -7.878, -7.287, -6.717, -6.152, -5.588, -5.025, -4.462, -3.899, -3.335, -2.772, + -8.508, -7.828, -7.237, -6.667, -6.102, -5.538, -4.975, -4.412, -3.849, -3.285, -2.722, + -8.458, -7.778, -7.187, -6.617, -6.052, -5.488, -4.925, -4.362, -3.799, -3.235, -2.672, + -8.408, -7.728, -7.137, -6.567, -6.002, -5.438, -4.875, -4.312, -3.749, -3.185, -2.622, + -8.358, -7.678, -7.087, -6.517, -5.952, -5.388, -4.825, -4.262, -3.699, -3.135, -2.572, + -8.308, -7.628, -7.037, -6.467, -5.902, -5.338, -4.775, -4.212, -3.649, -3.085, -2.522, + -8.258, -7.578, -6.987, -6.417, -5.852, -5.288, -4.725, -4.162, -3.599, -3.035, -2.472, + -8.208, -7.528, -6.937, -6.367, -5.802, -5.238, -4.675, -4.112, -3.549, -2.985, -2.422, + -8.158, -7.478, -6.887, -6.317, -5.752, -5.188, -4.625, -4.062, -3.499, -2.935, -2.372, + -8.108, -7.428, -6.837, -6.267, -5.702, -5.138, -4.575, -4.012, -3.449, -2.885, -2.322, + -8.058, -7.378, -6.787, -6.217, -5.652, -5.088, -4.525, -3.962, -3.399, -2.835, -2.272, + -8.008, -7.328, -6.737, -6.167, -5.602, -5.038, -4.475, -3.912, -3.349, -2.785, -2.222}; + + int ND, NT, NR; + double D0, T0, R0; + double dD, dT; + int iD, iT, iR, itab; + double log_kunit = log10(kunit); + double log_coolunit = log10(coolunit); + + ND = 20; + NT = 35; + NR = 11; + D0 = -26.000000; + T0 = 0.000000; + R0 = 0.000000; + dD = 1.000000; + dT = 0.100000; + + my_rates->C30_N = malloc(3 * sizeof(int)); + my_rates->C30_D = malloc(ND * sizeof(double)); + my_rates->C30_T = malloc(NT * sizeof(double)); + my_rates->C30_RSiM = malloc(NR * sizeof(double)); + my_rates->C30_RFeM = malloc(NR * sizeof(double)); + my_rates->C30_RMg2SiO4 = malloc(NR * sizeof(double)); + my_rates->C30_RMgSiO3 = malloc(NR * sizeof(double)); + my_rates->C30_RFe3O4 = malloc(NR * sizeof(double)); + my_rates->C30_RAC = malloc(NR * sizeof(double)); + my_rates->C30_RSiO2D = malloc(NR * sizeof(double)); + my_rates->C30_RMgO = malloc(NR * sizeof(double)); + my_rates->C30_RFeS = malloc(NR * sizeof(double)); + my_rates->C30_RAl2O3 = malloc(NR * sizeof(double)); + my_rates->HC30_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->HC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->OC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->LC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->KC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + + my_chemistry->C30_XC = 4.99965e-02; + my_chemistry->C30_XO = 7.32832e-01; + my_chemistry->C30_XMg = 3.87430e-02; + my_chemistry->C30_XAl = 8.61678e-04; + my_chemistry->C30_XSi = 7.18810e-02; + my_chemistry->C30_XS = 3.70455e-02; + my_chemistry->C30_XFe = 1.45822e-02; + + my_chemistry->C30_fC = 1.23856e-02; + my_chemistry->C30_fO = 5.05172e-03; + my_chemistry->C30_fMg = 2.76156e-02; + my_chemistry->C30_fAl = 3.55890e-09; + my_chemistry->C30_fSi = 4.41759e-01; + my_chemistry->C30_fS = 4.43429e-03; + my_chemistry->C30_fFe = 1.32558e-01; + + my_chemistry->C30_fSiM = 2.91389e-02; + my_chemistry->C30_fFeM = 1.93065e-03; + my_chemistry->C30_fMg2SiO4 = 7.73041e-04; + my_chemistry->C30_fMgSiO3 = 4.17376e-06; + my_chemistry->C30_fFe3O4 = 0.00000e+00; + my_chemistry->C30_fAC = 6.19235e-04; + my_chemistry->C30_fSiO2D = 5.27016e-03; + my_chemistry->C30_fMgO = 1.33978e-03; + my_chemistry->C30_fFeS = 4.51744e-04; + my_chemistry->C30_fAl2O3 = 5.79251e-12; + + my_rates->C30_dRSiM = 0.03921; + my_rates->C30_dRFeM = 0.08781; + my_rates->C30_dRMg2SiO4 = 0.21649; + my_rates->C30_dRMgSiO3 = 0.45875; + my_rates->C30_dRFe3O4 = 0.00000; + my_rates->C30_dRAC = 0.19071; + my_rates->C30_dRSiO2D = 0.14658; + my_rates->C30_dRMgO = 0.16830; + my_rates->C30_dRFeS = 0.23532; + my_rates->C30_dRAl2O3 = 0.84487; + + my_rates->C30_r0SiM = 2.56305e-05; + my_rates->C30_r0FeM = 2.05800e-05; + my_rates->C30_r0Mg2SiO4 = 4.70227e-07; + my_rates->C30_r0MgSiO3 = 1.02156e-06; + my_rates->C30_r0Fe3O4 = 0.00000e+00; + my_rates->C30_r0AC = 1.17005e-06; + my_rates->C30_r0SiO2D = 1.62875e-06; + my_rates->C30_r0MgO = 2.32229e-06; + my_rates->C30_r0FeS = 1.69769e-06; + my_rates->C30_r0Al2O3 = 7.63588e-08; + + my_rates->C30_a0SiM = 1.28293e-08; + my_rates->C30_a0FeM = 7.44462e-09; + my_rates->C30_a0Mg2SiO4 = 7.90952e-12; + my_rates->C30_a0MgSiO3 = 1.65581e-11; + my_rates->C30_a0Fe3O4 = 0.00000e+00; + my_rates->C30_a0AC = 2.98016e-11; + my_rates->C30_a0SiO2D = 1.41138e-10; + my_rates->C30_a0MgO = 1.75656e-10; + my_rates->C30_a0FeS = 8.05246e-11; + my_rates->C30_a0Al2O3 = 1.11617e-13; + + my_rates->C30_v0SiM = 2.42311e-13; + my_rates->C30_v0FeM = 9.49557e-14; + my_rates->C30_v0Mg2SiO4 = 7.16614e-18; + my_rates->C30_v0MgSiO3 = 1.10200e-17; + my_rates->C30_v0Fe3O4 = 0.00000e+00; + my_rates->C30_v0AC = 3.18296e-17; + my_rates->C30_v0SiO2D = 8.00188e-16; + my_rates->C30_v0MgO = 6.27481e-16; + my_rates->C30_v0FeS = 1.84360e-16; + my_rates->C30_v0Al2O3 = 5.95845e-21; + + my_rates->C30_Size = ND * NT * NR; + my_rates->C30_N[0] = ND; + my_rates->C30_N[1] = NT; + my_rates->C30_N[2] = NR; + my_rates->C30_dD = dD; + my_rates->C30_dT = dT; + for(iD = 0; iD < ND; iD++) + my_rates->C30_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->C30_T[iT] = T0 + (double)iT * dT; + for(iR = 0; iR < NR; iR++) { + my_rates->C30_RSiM [iR] = R0 + (double)iR * my_rates->C30_dRSiM ; + my_rates->C30_RFeM [iR] = R0 + (double)iR * my_rates->C30_dRFeM ; + my_rates->C30_RMg2SiO4[iR] = R0 + (double)iR * my_rates->C30_dRMg2SiO4; + my_rates->C30_RMgSiO3 [iR] = R0 + (double)iR * my_rates->C30_dRMgSiO3 ; + my_rates->C30_RFe3O4 [iR] = R0 + (double)iR * my_rates->C30_dRFe3O4 ; + my_rates->C30_RAC [iR] = R0 + (double)iR * my_rates->C30_dRAC ; + my_rates->C30_RSiO2D [iR] = R0 + (double)iR * my_rates->C30_dRSiO2D ; + my_rates->C30_RMgO [iR] = R0 + (double)iR * my_rates->C30_dRMgO ; + my_rates->C30_RFeS [iR] = R0 + (double)iR * my_rates->C30_dRFeS ; + my_rates->C30_RAl2O3 [iR] = R0 + (double)iR * my_rates->C30_dRAl2O3 ; + } + + itab = 0; + for(iD=0; iDHC30_SiM [itab] = HC30_SiM [itab] - log_kunit; + my_rates->HC30_FeM [itab] = HC30_FeM [itab] - log_kunit; + my_rates->HC30_Mg2SiO4[itab] = HC30_Mg2SiO4[itab] - log_kunit; + my_rates->HC30_MgSiO3 [itab] = HC30_MgSiO3 [itab] - log_kunit; + my_rates->HC30_Fe3O4 [itab] = -20.0; + my_rates->HC30_AC [itab] = HC30_AC [itab] - log_kunit; + my_rates->HC30_SiO2D [itab] = HC30_SiO2D [itab] - log_kunit; + my_rates->HC30_MgO [itab] = HC30_MgO [itab] - log_kunit; + my_rates->HC30_FeS [itab] = HC30_FeS [itab] - log_kunit; + my_rates->HC30_Al2O3 [itab] = HC30_Al2O3 [itab] - log_kunit; + my_rates->OC30_SiM [itab] = OC30_SiM [itab]; + my_rates->OC30_FeM [itab] = OC30_FeM [itab]; + my_rates->OC30_Mg2SiO4[itab] = OC30_Mg2SiO4[itab]; + my_rates->OC30_MgSiO3 [itab] = OC30_MgSiO3 [itab]; + my_rates->OC30_Fe3O4 [itab] = -20.0; + my_rates->OC30_AC [itab] = OC30_AC [itab]; + my_rates->OC30_SiO2D [itab] = OC30_SiO2D [itab]; + my_rates->OC30_MgO [itab] = OC30_MgO [itab]; + my_rates->OC30_FeS [itab] = OC30_FeS [itab]; + my_rates->OC30_Al2O3 [itab] = OC30_Al2O3 [itab]; + my_rates->LC30_SiM [itab] = LC30_SiM [itab] - log_coolunit; + my_rates->LC30_FeM [itab] = LC30_FeM [itab] - log_coolunit; + my_rates->LC30_Mg2SiO4[itab] = LC30_Mg2SiO4[itab] - log_coolunit; + my_rates->LC30_MgSiO3 [itab] = LC30_MgSiO3 [itab] - log_coolunit; + my_rates->LC30_Fe3O4 [itab] = -20.0; + my_rates->LC30_AC [itab] = LC30_AC [itab] - log_coolunit; + my_rates->LC30_SiO2D [itab] = LC30_SiO2D [itab] - log_coolunit; + my_rates->LC30_MgO [itab] = LC30_MgO [itab] - log_coolunit; + my_rates->LC30_FeS [itab] = LC30_FeS [itab] - log_coolunit; + my_rates->LC30_Al2O3 [itab] = LC30_Al2O3 [itab] - log_coolunit; + my_rates->KC30_SiM [itab] = KC30_SiM [itab] - log_kunit; + my_rates->KC30_FeM [itab] = KC30_FeM [itab] - log_kunit; + my_rates->KC30_Mg2SiO4[itab] = KC30_Mg2SiO4[itab] - log_kunit; + my_rates->KC30_MgSiO3 [itab] = KC30_MgSiO3 [itab] - log_kunit; + my_rates->KC30_Fe3O4 [itab] = -20.0; + my_rates->KC30_AC [itab] = KC30_AC [itab] - log_kunit; + my_rates->KC30_SiO2D [itab] = KC30_SiO2D [itab] - log_kunit; + my_rates->KC30_MgO [itab] = KC30_MgO [itab] - log_kunit; + my_rates->KC30_FeS [itab] = KC30_FeS [itab] - log_kunit; + my_rates->KC30_Al2O3 [itab] = KC30_Al2O3 [itab] - log_kunit; + itab++; + } + } + } + + return SUCCESS; +} +#endif diff --git a/src/clib/calc_rates_dust_pop3_f13.c b/src/clib/calc_rates_dust_pop3_f13.c new file mode 100644 index 00000000..ccda02c6 --- /dev/null +++ b/src/clib/calc_rates_dust_pop3_f13.c @@ -0,0 +1,19873 @@ +#ifdef GRACKLE_MD +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_pop3_f13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) +{ + double HF13_FeM[] = { + -42.717, -41.361, -40.015, -38.670, -37.327, -35.983, -34.640, -33.297, -31.953, -30.610, -29.267, + -42.670, -41.314, -39.968, -38.623, -37.279, -35.935, -34.592, -33.249, -31.905, -30.562, -29.219, + -42.622, -41.266, -39.920, -38.575, -37.231, -35.888, -34.545, -33.201, -31.858, -30.515, -29.171, + -42.575, -41.219, -39.873, -38.528, -37.184, -35.841, -34.497, -33.154, -31.811, -30.468, -29.124, + -42.528, -41.172, -39.826, -38.481, -37.137, -35.794, -34.451, -33.107, -31.764, -30.421, -29.078, + -42.481, -41.125, -39.780, -38.435, -37.091, -35.748, -34.404, -33.061, -31.718, -30.374, -29.031, + -42.435, -41.079, -39.734, -38.389, -37.045, -35.702, -34.358, -33.015, -31.672, -30.329, -28.985, + -42.390, -41.034, -39.689, -38.344, -37.000, -35.656, -34.313, -32.970, -31.627, -30.283, -28.940, + -42.345, -40.989, -39.644, -38.299, -36.955, -35.612, -34.269, -32.925, -31.582, -30.239, -28.895, + -42.301, -40.945, -39.600, -38.255, -36.911, -35.568, -34.225, -32.881, -31.538, -30.195, -28.852, + -42.258, -40.901, -39.557, -38.212, -36.868, -35.525, -34.182, -32.838, -31.495, -30.152, -28.808, + -42.215, -40.859, -39.514, -38.170, -36.826, -35.483, -34.139, -32.796, -31.453, -30.110, -28.766, + -42.174, -40.818, -39.473, -38.129, -36.785, -35.442, -34.099, -32.755, -31.412, -30.069, -28.725, + -42.134, -40.778, -39.433, -38.089, -36.746, -35.402, -34.059, -32.716, -31.372, -30.029, -28.686, + -42.096, -40.740, -39.395, -38.051, -36.707, -35.364, -34.021, -32.678, -31.334, -29.991, -28.648, + -42.059, -40.704, -39.359, -38.015, -36.671, -35.328, -33.985, -32.641, -31.298, -29.955, -28.611, + -42.025, -40.669, -39.325, -37.981, -36.637, -35.294, -33.950, -32.607, -31.264, -29.921, -28.577, + -41.993, -40.638, -39.293, -37.949, -36.606, -35.262, -33.919, -32.576, -31.233, -29.889, -28.546, + -41.965, -40.609, -39.265, -37.921, -36.578, -35.234, -33.891, -32.548, -31.204, -29.861, -28.518, + -41.940, -40.585, -39.240, -37.897, -36.553, -35.210, -33.867, -32.523, -31.180, -29.837, -28.493, + -41.921, -40.565, -39.221, -37.877, -36.534, -35.190, -33.847, -32.504, -31.161, -29.817, -28.474, + -41.907, -40.552, -39.207, -37.864, -36.520, -35.177, -33.834, -32.490, -31.147, -29.804, -28.461, + -41.901, -40.545, -39.201, -37.858, -36.514, -35.171, -33.828, -32.484, -31.141, -29.798, -28.454, + -41.903, -40.548, -39.204, -37.860, -36.517, -35.174, -33.830, -32.487, -31.144, -29.800, -28.457, + -41.916, -40.561, -39.217, -37.874, -36.530, -35.187, -33.844, -32.500, -31.157, -29.814, -28.471, + -41.942, -40.587, -39.243, -37.899, -36.556, -35.213, -33.869, -32.526, -31.183, -29.839, -28.496, + -41.981, -40.626, -39.282, -37.939, -36.595, -35.252, -33.909, -32.565, -31.222, -29.879, -28.536, + -42.035, -40.680, -39.336, -37.993, -36.649, -35.306, -33.963, -32.619, -31.276, -29.933, -28.590, + -42.103, -40.749, -39.405, -38.061, -36.718, -35.375, -34.031, -32.688, -31.345, -30.002, -28.658, + -42.186, -40.832, -39.488, -38.144, -36.801, -35.458, -34.115, -32.771, -31.428, -30.085, -28.741, + -42.282, -40.927, -39.584, -38.240, -36.897, -35.554, -34.210, -32.867, -31.524, -30.181, -28.837, + -42.389, -41.035, -39.691, -38.348, -37.004, -35.661, -34.318, -32.974, -31.631, -30.288, -28.945, + -42.506, -41.151, -39.808, -38.464, -37.121, -35.778, -34.434, -33.091, -31.748, -30.405, -29.061, + -42.630, -41.276, -39.932, -38.589, -37.245, -35.902, -34.559, -33.215, -31.872, -30.529, -29.186, + -42.761, -41.406, -40.062, -38.719, -37.376, -36.032, -34.689, -33.346, -32.002, -30.659, -29.316, + -41.718, -40.363, -39.017, -37.671, -36.327, -34.983, -33.640, -32.297, -30.953, -29.610, -28.267, + -41.671, -40.315, -38.969, -37.623, -36.279, -34.935, -33.592, -32.249, -30.906, -29.562, -28.219, + -41.623, -40.267, -38.922, -37.576, -36.232, -34.888, -33.545, -32.201, -30.858, -29.515, -28.171, + -41.576, -40.220, -38.875, -37.529, -36.184, -34.841, -33.497, -32.154, -30.811, -29.468, -28.124, + -41.530, -40.173, -38.828, -37.482, -36.138, -34.794, -33.451, -32.107, -30.764, -29.421, -28.078, + -41.484, -40.127, -38.781, -37.436, -36.091, -34.748, -33.404, -32.061, -30.718, -29.375, -28.031, + -41.438, -40.081, -38.735, -37.390, -36.045, -34.702, -33.359, -32.015, -30.672, -29.329, -27.985, + -41.392, -40.035, -38.690, -37.344, -36.000, -34.657, -33.313, -31.970, -30.627, -29.283, -27.940, + -41.347, -39.990, -38.645, -37.300, -35.955, -34.612, -33.269, -31.925, -30.582, 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-8.927, -8.275, -7.624, -6.972, + -13.451, -12.790, -12.136, -11.484, -10.832, -10.181, -9.529, -8.877, -8.225, -7.574, -6.922, + -13.401, -12.740, -12.086, -11.434, -10.782, -10.131, -9.479, -8.827, -8.175, -7.524, -6.872, + -13.351, -12.690, -12.036, -11.384, -10.732, -10.081, -9.429, -8.777, -8.125, -7.474, -6.822, + -13.301, -12.640, -11.986, -11.334, -10.682, -10.031, -9.379, -8.727, -8.075, -7.424, -6.772, + -13.251, -12.590, -11.936, -11.284, -10.632, -9.981, -9.329, -8.677, -8.025, -7.374, -6.722, + -13.201, -12.540, -11.886, -11.234, -10.582, -9.931, -9.279, -8.627, -7.975, -7.324, -6.672, + -13.151, -12.490, -11.836, -11.184, -10.532, -9.881, -9.229, -8.577, -7.925, -7.274, -6.622, + -13.101, -12.440, -11.786, -11.134, -10.482, -9.831, -9.179, -8.527, -7.875, -7.224, -6.572, + -13.051, -12.390, -11.736, -11.084, -10.432, -9.781, -9.129, -8.477, -7.825, -7.174, -6.522, + -13.001, -12.340, -11.686, -11.034, -10.382, -9.731, -9.079, -8.427, -7.775, -7.124, -6.472, + -12.951, -12.290, -11.636, -10.984, -10.332, -9.681, -9.029, -8.377, -7.725, -7.074, -6.422, + -12.901, -12.240, -11.586, -10.934, -10.282, -9.631, -8.979, -8.327, -7.675, -7.024, -6.372, + -12.851, -12.190, -11.536, -10.884, -10.232, -9.581, -8.929, -8.277, -7.625, -6.974, -6.322, + -12.801, -12.140, -11.486, -10.834, -10.182, -9.531, -8.879, -8.227, -7.575, -6.924, -6.272, + -12.751, -12.090, -11.436, -10.784, -10.132, -9.481, -8.829, -8.177, -7.525, -6.874, -6.222, + -12.701, -12.040, -11.386, -10.734, -10.082, -9.431, -8.779, -8.127, -7.475, -6.824, -6.172, + -12.651, -11.990, -11.336, -10.684, -10.032, -9.381, -8.729, -8.077, -7.425, -6.774, -6.122, + -12.601, -11.940, -11.286, -10.634, -9.982, -9.331, -8.679, -8.027, -7.375, -6.724, -6.072, + -12.551, -11.890, -11.236, -10.584, -9.932, -9.281, -8.629, -7.977, -7.325, -6.674, -6.022, + -12.501, -11.840, -11.186, -10.534, -9.882, -9.231, -8.579, -7.927, -7.275, -6.624, -5.972, + -12.451, -11.790, -11.136, -10.484, -9.832, -9.181, -8.529, -7.877, -7.225, -6.574, -5.922, + -12.401, -11.740, -11.086, -10.434, -9.782, -9.131, -8.479, -7.827, -7.175, -6.524, -5.872}; + + int ND, NT, NR; + double D0, T0, R0; + double dD, dT; + int iD, iT, iR, itab; + double log_kunit = log10(kunit); + double log_coolunit = log10(coolunit); + + ND = 20; + NT = 35; + NR = 11; + D0 = -26.000000; + T0 = 0.000000; + R0 = 0.000000; + dD = 1.000000; + dT = 0.100000; + + my_rates->F13_N = malloc(3 * sizeof(int)); + my_rates->F13_D = malloc(ND * sizeof(double)); + my_rates->F13_T = malloc(NT * sizeof(double)); + my_rates->F13_RSiM = malloc(NR * sizeof(double)); + my_rates->F13_RFeM = malloc(NR * sizeof(double)); + my_rates->F13_RMg2SiO4 = malloc(NR * sizeof(double)); + my_rates->F13_RMgSiO3 = malloc(NR * sizeof(double)); + my_rates->F13_RFe3O4 = malloc(NR * sizeof(double)); + my_rates->F13_RAC = malloc(NR * sizeof(double)); + my_rates->F13_RSiO2D = malloc(NR * sizeof(double)); + my_rates->F13_RMgO = malloc(NR * sizeof(double)); + my_rates->F13_RFeS = malloc(NR * sizeof(double)); + my_rates->F13_RAl2O3 = malloc(NR * sizeof(double)); + my_rates->HF13_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->HF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->OF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->LF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_SiM = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_FeM = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_AC = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_MgO = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_FeS = malloc(ND * NT * NR * sizeof(double)); + my_rates->KF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); + + my_chemistry->F13_XC = 6.69235e-01; + my_chemistry->F13_XO = 3.30556e-01; + my_chemistry->F13_XMg = 1.86824e-04; + my_chemistry->F13_XAl = 1.97017e-07; + my_chemistry->F13_XSi = 1.30184e-05; + my_chemistry->F13_XS = 0.00000e+00; + my_chemistry->F13_XFe = 8.90341e-06; + + my_chemistry->F13_fC = 2.62302e-01; + my_chemistry->F13_fO = 8.96809e-15; + my_chemistry->F13_fMg = 4.47954e-12; + my_chemistry->F13_fAl = 1.67485e-10; + my_chemistry->F13_fSi = 7.87159e-11; + my_chemistry->F13_fS = 0.00000e+00; + my_chemistry->F13_fFe = 5.56387e-10; + + my_chemistry->F13_fSiM = 0.00000e+00; + my_chemistry->F13_fFeM = 6.31648e-26; + my_chemistry->F13_fMg2SiO4 = 2.06081e-16; + my_chemistry->F13_fMgSiO3 = 3.19262e-15; + my_chemistry->F13_fFe3O4 = 4.37192e-15; + my_chemistry->F13_fAC = 1.75542e-01; + my_chemistry->F13_fSiO2D = 1.92019e-16; + my_chemistry->F13_fMgO = 0.00000e+00; + my_chemistry->F13_fFeS = 0.00000e+00; + my_chemistry->F13_fAl2O3 = 6.23283e-17; + + my_rates->F13_dRSiM = 0.00000; + my_rates->F13_dRFeM = 2.01491; + my_rates->F13_dRMg2SiO4 = 1.24223; + my_rates->F13_dRMgSiO3 = 1.13871; + my_rates->F13_dRFe3O4 = 0.94491; + my_rates->F13_dRAC = 0.05812; + my_rates->F13_dRSiO2D = 1.11622; + my_rates->F13_dRMgO = 0.00000; + my_rates->F13_dRFeS = 0.00000; + my_rates->F13_dRAl2O3 = 0.97760; + + my_rates->F13_r0SiM = 0.00000e+00; + my_rates->F13_r0FeM = 4.02937e-08; + my_rates->F13_r0Mg2SiO4 = 4.03307e-08; + my_rates->F13_r0MgSiO3 = 4.03157e-08; + my_rates->F13_r0Fe3O4 = 4.03312e-08; + my_rates->F13_r0AC = 6.60867e-06; + my_rates->F13_r0SiO2D = 4.03146e-08; + my_rates->F13_r0MgO = 0.00000e+00; + my_rates->F13_r0FeS = 0.00000e+00; + my_rates->F13_r0Al2O3 = 4.03146e-08; + + my_rates->F13_a0SiM = 0.00000e+00; + my_rates->F13_a0FeM = 2.09914e-14; + my_rates->F13_a0Mg2SiO4 = 2.10273e-14; + my_rates->F13_a0MgSiO3 = 2.10088e-14; + my_rates->F13_a0Fe3O4 = 2.10280e-14; + my_rates->F13_a0AC = 6.90283e-10; + my_rates->F13_a0SiO2D = 2.10074e-14; + my_rates->F13_a0MgO = 0.00000e+00; + my_rates->F13_a0FeS = 0.00000e+00; + my_rates->F13_a0Al2O3 = 2.10074e-14; + + my_rates->F13_v0SiM = 0.00000e+00; + my_rates->F13_v0FeM = 2.98023e-22; + my_rates->F13_v0Mg2SiO4 = 2.98793e-22; + my_rates->F13_v0MgSiO3 = 2.98322e-22; + my_rates->F13_v0Fe3O4 = 2.98810e-22; + my_rates->F13_v0AC = 2.20312e-15; + my_rates->F13_v0SiO2D = 2.98286e-22; + my_rates->F13_v0MgO = 0.00000e+00; + my_rates->F13_v0FeS = 0.00000e+00; + my_rates->F13_v0Al2O3 = 2.98286e-22; + + my_rates->F13_Size = ND * NT * NR; + my_rates->F13_N[0] = ND; + my_rates->F13_N[1] = NT; + my_rates->F13_N[2] = NR; + my_rates->F13_dD = dD; + my_rates->F13_dT = dT; + for(iD = 0; iD < ND; iD++) + my_rates->F13_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->F13_T[iT] = T0 + (double)iT * dT; + for(iR = 0; iR < NR; iR++) { + my_rates->F13_RSiM [iR] = R0 + (double)iR * my_rates->F13_dRSiM ; + my_rates->F13_RFeM [iR] = R0 + (double)iR * my_rates->F13_dRFeM ; + my_rates->F13_RMg2SiO4[iR] = R0 + (double)iR * my_rates->F13_dRMg2SiO4; + my_rates->F13_RMgSiO3 [iR] = R0 + (double)iR * my_rates->F13_dRMgSiO3 ; + my_rates->F13_RFe3O4 [iR] = R0 + (double)iR * my_rates->F13_dRFe3O4 ; + my_rates->F13_RAC [iR] = R0 + (double)iR * my_rates->F13_dRAC ; + my_rates->F13_RSiO2D [iR] = R0 + (double)iR * my_rates->F13_dRSiO2D ; + my_rates->F13_RMgO [iR] = R0 + (double)iR * my_rates->F13_dRMgO ; + my_rates->F13_RFeS [iR] = R0 + (double)iR * my_rates->F13_dRFeS ; + my_rates->F13_RAl2O3 [iR] = R0 + (double)iR * my_rates->F13_dRAl2O3 ; + } + + itab = 0; + for(iD=0; iDHF13_SiM [itab] = -20.0; + my_rates->HF13_FeM [itab] = HF13_FeM [itab] - log_kunit; + my_rates->HF13_Mg2SiO4[itab] = HF13_Mg2SiO4[itab] - log_kunit; + my_rates->HF13_MgSiO3 [itab] = HF13_MgSiO3 [itab] - log_kunit; + my_rates->HF13_Fe3O4 [itab] = HF13_Fe3O4 [itab] - log_kunit; + my_rates->HF13_AC [itab] = HF13_AC [itab] - log_kunit; + my_rates->HF13_SiO2D [itab] = HF13_SiO2D [itab] - log_kunit; + my_rates->HF13_MgO [itab] = -20.0; + my_rates->HF13_FeS [itab] = -20.0; + my_rates->HF13_Al2O3 [itab] = HF13_Al2O3 [itab] - log_kunit; + my_rates->OF13_SiM [itab] = -20.0; + my_rates->OF13_FeM [itab] = OF13_FeM [itab]; + my_rates->OF13_Mg2SiO4[itab] = OF13_Mg2SiO4[itab]; + my_rates->OF13_MgSiO3 [itab] = OF13_MgSiO3 [itab]; + my_rates->OF13_Fe3O4 [itab] = OF13_Fe3O4 [itab]; + my_rates->OF13_AC [itab] = OF13_AC [itab]; + my_rates->OF13_SiO2D [itab] = OF13_SiO2D [itab]; + my_rates->OF13_MgO [itab] = -20.0; + my_rates->OF13_FeS [itab] = -20.0; + my_rates->OF13_Al2O3 [itab] = OF13_Al2O3 [itab]; + my_rates->LF13_SiM [itab] = -20.0; + my_rates->LF13_FeM [itab] = LF13_FeM [itab] - log_coolunit; + my_rates->LF13_Mg2SiO4[itab] = LF13_Mg2SiO4[itab] - log_coolunit; + my_rates->LF13_MgSiO3 [itab] = LF13_MgSiO3 [itab] - log_coolunit; + my_rates->LF13_Fe3O4 [itab] = LF13_Fe3O4 [itab] - log_coolunit; + my_rates->LF13_AC [itab] = LF13_AC [itab] - log_coolunit; + my_rates->LF13_SiO2D [itab] = LF13_SiO2D [itab] - log_coolunit; + my_rates->LF13_MgO [itab] = -20.0; + my_rates->LF13_FeS [itab] = -20.0; + my_rates->LF13_Al2O3 [itab] = LF13_Al2O3 [itab] - log_coolunit; + my_rates->KF13_SiM [itab] = -20.0; + my_rates->KF13_FeM [itab] = KF13_FeM [itab] - log_kunit; + my_rates->KF13_Mg2SiO4[itab] = KF13_Mg2SiO4[itab] - log_kunit; + my_rates->KF13_MgSiO3 [itab] = KF13_MgSiO3 [itab] - log_kunit; + my_rates->KF13_Fe3O4 [itab] = KF13_Fe3O4 [itab] - log_kunit; + my_rates->KF13_AC [itab] = KF13_AC [itab] - log_kunit; + my_rates->KF13_SiO2D [itab] = KF13_SiO2D [itab] - log_kunit; + my_rates->KF13_MgO [itab] = -20.0; + my_rates->KF13_FeS [itab] = -20.0; + my_rates->KF13_Al2O3 [itab] = KF13_Al2O3 [itab] - log_kunit; + itab++; + } + } + } + + return SUCCESS; +} +#endif diff --git a/src/clib/calc_rates_g.F b/src/clib/calc_rates_g.F index 456f4e3f..0e080aeb 100644 --- a/src/clib/calc_rates_g.F +++ b/src/clib/calc_rates_g.F @@ -413,6 +413,17 @@ subroutine calc_rates_g( c Normalize by dividing by kunit k13dda(i,8) = k13dda(i,8) - log10(kunit) c +!!#define USE_PALLA_SALPETER_STAHLER1983 +!!#if defined(GRACKLE_MD) && defined(USE_PALLA_SALPETER_STAHLER1983) +!! if(threebody.eq.1) then +!! k13dda(i,1) = log10(1.12d-10 * exp(-7.035d4/ttt) / kunit) +!! k13dda(i,2) = log10(6.5d-7/sqrt(ttt) +!! & * exp(-5.2d4/ttt)*(1.d0-exp(-6.d3/ttt)) / kunit) +!! k13dda(i,3) = 1.d1**(4.d0 - 0.416d0 * log10(ttt/1.d4) +!! & - 0.327d0 * log10(ttt/1.d4)**2) +!! endif +!!#endif +c c ------ 3-body H2 rate ---- c The first bit is my fit to A.E. Orel 1987, J.Chem.Phys., 87, c 314. I then match it to the T^-1 of Palla etal (1983) @@ -483,6 +494,16 @@ subroutine calc_rates_g( c 56) D + H- -> HD + e- c [57) D- + H -> HD + e-] included by multiply 56 by 2 c +#define USE_STANCIL_LEPP_DALGARNO1998 +#if defined(GRACKLE_MD) && defined(USE_STANCIL_LEPP_DALGARNO1998) + k50a(i) = 1.0d-9 * exp(-41.d0/ttt) / kunit + k51a(i) = 1.0d-9 / kunit + k52a(i) = 2.1d-9 / kunit + k53a(i) = 1.0d-9 * exp(-464.d0/ttt) / kunit + k54a(i) = 7.5d-11 * exp(-3820.d0/ttt) / kunit + k55a(i) = 7.5d-11 * exp(-4240.d0/ttt) / kunit + k56a(i) = 1.5d-9 * (ttt/3.d2)**(-0.1d0) / kunit +#else if (ttt .le. 2d5) then c Fit from Savin (2002), valid for T < 2e5 K; at higher T, we extrapolate k50a(i) = (2.0d-10 * ttt**0.402d0 * exp(-3.71d1/ttt) @@ -525,6 +546,7 @@ subroutine calc_rates_g( c Same as for H- + H; measurements by Miller et al (2012) suggest c that there is no significant isotope effect for this reaction k56a(i) = k8a(i) +#endif c c ------ New H ionization rates ----- c diff --git a/src/clib/calc_rates_md.c b/src/clib/calc_rates_md.c new file mode 100644 index 00000000..93b52056 --- /dev/null +++ b/src/clib/calc_rates_md.c @@ -0,0 +1,2307 @@ +#ifdef GRACKLE_MD +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_HD (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_local(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_pop3_c30(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_pop3_f13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); + + +int calc_rates_md(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units) +{ + +//-------125: HDII + HI -> HII + HDI +//-------129: DI + HII -> HDII + p +//-------130: DII + HI -> HDII + p +//-------131: HDII + e -> HI + DI +//-------132: DI + e -> DM + p +//-------133: DII + DM -> DI + DI +//-------134: HII + DM -> DI + HI +//-------135: HM + DI -> HI + DM +//-------136: DM + HI -> DI + HM +//-------137: DM + HI -> HDI + e + +//-------148: HeI + HII -> HeHII + p +//-------149: HeI + HII -> HeHII + p +//-------150: HeI + H2II -> HeHII + HI +//-------151: HeII + HI -> HeHII + p +//-------152: HeHII + HI -> HeI + H2II +//-------153: HeHII + e -> HeI + HI + +//-------z15: HI + CH -> CI + H2I +//-------z16: HI + CH2 -> CH + H2I +//-------z17: HI + OH -> H2I + OI +//-------z18: HI + H2O -> OH + H2I +//-------z19: HI + O2 -> OH + OI +//-------z20: CI + H2I -> CH + HI +//-------z21: OI + H2I -> OH + HI +//-------z22: HII + OI -> OII + HI +//-------z23: H2I + CH -> CH2 + HI +//-------z24: H2I + OH -> H2O + HI +//-------z25: OH + OH -> H2O + OI +//-------z26: OH + CO -> CO2 + HI +//-------z27: CI + HI -> CH + p +//-------z28: CI + OH -> CO + HI +//-------z29: CI + O2 -> CO + OI +//-------z30: OI + HI -> OH + p +//-------z31: OI + OI -> O2 + p +//-------z32: OI + CH -> CO + HI +//-------z33: OI + OH -> O2 + HI +//-------z34: HII + OH -> OHII + HI +//-------z35: HII + H2O -> H2OII + HI +//-------z36: HII + O2 -> O2II + HI +//-------z37: CII + OH -> COII + HI +//-------z38: CII + O2 -> OII + CO +//-------z39: OII + HI -> HII + OI +//-------z40: OII + H2I -> OHII + HI +//-------z41: OHII + H2I -> H2OII + HI +//-------z42: H2OII + H2I -> H3OII + HI +//-------z43: COII + HI -> HII + CO +//-------z44: CII + e -> CI + p +//-------z45: OII + e -> OI + p +//-------z46: H2OII + e -> OH + HI +//-------z47: H2OII + e -> OI + H2I +//-------z48: H3OII + e -> H2O + HI +//-------z49: H3OII + e -> OH + HI +//-------z50: O2II + e -> OI + OI +//-------z51: H2I + CI -> CH2 + p +//-------z52: SiI + OH -> SiOI + HI +//-------z53: SiI + O2 -> SiOI + OI +//-------z54: SiOI + OH -> SiO2I + HI + + + double co_length_units, co_density_units; + if (my_units->comoving_coordinates == TRUE) { + co_length_units = my_units->length_units; + co_density_units = my_units->density_units; + } + else { + co_length_units = my_units->length_units * + my_units->a_value * my_units->a_units; + co_density_units = my_units->density_units / + POW(my_units->a_value * my_units->a_units, 3); + } + + int ispecies = my_chemistry->primordial_chemistry; + int igammah = my_chemistry->photoelectric_heating; + int idust = my_chemistry->h2_on_dust; + int idustall = my_chemistry->dust_chemistry; + int nratec = my_chemistry->NumberOfTemperatureBins; + double aye = my_units->a_value; + double temstart = my_chemistry->TemperatureStart; + double temend = my_chemistry->TemperatureEnd; + int casebrates = my_chemistry->CaseBRecombination; + int threebody = my_chemistry->three_body_rate; + double uxyz = co_length_units; + double uaye = my_units->a_units; + double urho = co_density_units; + double utim = my_units->time_units; + + int i,j,idt; + double logttt, ttt, tev, logtev, + xx, dum, tbase1, xbase1, kunit, coolunit, + dbase1, dlogtem, kunit_3bdy, cierate, + grain_coef, fgr, d_ttt, d_logttt, d_dlogtem, + ttt2, ttt300, d_ttt2, tk9, lambdaHI, lambdaHeII, + lambdaHeIII, grbeta; + double tm, HDLR, HDLV, lt, t3, lt3; + int anydust; +// +// Set flag for dust-related options +// + anydust = (idust > 0) || (idustall > 0); +// +// +// Get conversion units +// +// t/x/dbase1 is the number (z dependant) that converts from the +// dimensionless code units to physical units. Also, in the +// code aye = 1 at z=zinit, so to convert the usual a (=1 at z=0) +// to a~ (written in the code as aye), we use a = a~*[a] +// + tbase1 = utim; + xbase1 = uxyz/(aye*uaye); // uxyz is [x]*a + dbase1 = urho*pow(aye*uaye, 3);// urho is [dens]/a^3 +// +// 1) Set the dimensions of the (non-radiative) rate coefficients. +// Note that we have included the units that convert density to +// number density, so the rate equations should look like +// (in dimensionless units, hence the primes): +// +// d(d0~)/dt~ = k~ * d1~ * d2~ / a~^3 +// +// where k~ is the dimenionless rate coefficients and d0-2~ are three +// dimensionless densities (i.e. d = [dens]*d~) and a~ is the +// dimensionless expansion coefficient (see above). +// +// rate eqn : delta(n0) = k * n1 * n2 * dt / a^3 +// rate eqn units : [dens]/mh = k * [dens]/mh * [dens]/mh * [time] / [a]^3 +// rate eqn dimless: delta(n0~) = k~ * n1~ * n2~ * dt~ / a~^3 +// so: k = [k] * k~ where [k] = ( [a]^3 * mh ) / ( [dens] * [time] ) (~) +// reminder: the number densities here are normalized with [dens] which +// is not a constant (it has a factor a^3), so the number +// densities must be converted from comoving to proper. +// + kunit = (pow(uaye, 3) * mh) / (dbase1 * tbase1); + kunit_3bdy = kunit * (pow(uaye, 3) * mh) / dbase1; +// +// 2) Set the dimension of the cooling coefficients (including constants) +// (this equation has a rho because e is the specifi//energy, not +// energy/unit volume). +// delta(e) = L * n1 * n2 * dt / dens / a^3 +// [e] = L * [dens]/mh * [dens]/mh * [time] / [dens] / [a]^3 +// delta(e~) = L~ * n1~ * n2~ * dt~ / dens~ / a~^3 [~] +// so L = [L] * L~ where [L] = [e] * mh**2 * [a]^3 / ([dens] * [time]) [~] +// but [e] = ([a]*[x])**2 / [time]**2 and ([a] = 1 / (1 + zri) ) +// [L] = ([a]**5 * [x]**2 * mh**2) / ([dens] * [time]**3) +// + coolunit = (pow(uaye, 5) * pow(xbase1, 2) * pow(mh, 2)) / (pow(tbase1, 3) * dbase1); +// +// Note: some of the coffiecients have only one power of n. These +// do not have the /a^3 factor, also they have units +// [L1] = ([a]**2 * [x]**2 * mh) / [time]**3 +// = [L] * [dens] * [a]**3 / mh +// This is done through the dom variable in cool.src +// (some have three powers of n and they are different by the +// reciprocal of the above factor multiplying [L]). +// +// 3) the units for the radiative rate coefficients is just 1/[time] +// +// 4) Energy transfer from gas to dust grains, following equation 2.15 +// of Hollenbach & McKee (1989). +// Normalize to the HM89 dust to gas ratio. + fgr = 0.009387; + grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; +// +// Compute log spacing in temperature +// + ttt = temstart; + logttt = log(ttt); + dlogtem= (log(temend) - log(temstart))/(double)(nratec-1); +// +// Compute log spacing in dust temperature +// +// d_ttt = dtemstart; +// d_logttt = log(d_ttt); +// d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); + + if (ispecies == 0) + return SUCCESS; + +// printf("%13.5e %13.5e %13.5e\n" +// , tbase1 +// , xbase1 +// , dbase1 +// ); +// +// Initialize constants to tiny +// + for (i = 0; i < nratec; i++) { +// + my_rates->cieY06[i] = tiny; + + my_rates->k125[i] = tiny; + my_rates->k129[i] = tiny; + my_rates->k130[i] = tiny; + my_rates->k131[i] = tiny; + my_rates->k132[i] = tiny; + my_rates->k133[i] = tiny; + my_rates->k134[i] = tiny; + my_rates->k135[i] = tiny; + my_rates->k136[i] = tiny; + my_rates->k137[i] = tiny; + my_rates->k148[i] = tiny; + my_rates->k149[i] = tiny; + my_rates->k150[i] = tiny; + my_rates->k151[i] = tiny; + my_rates->k152[i] = tiny; + my_rates->k153[i] = tiny; + + my_rates->kz15[i] = tiny; + my_rates->kz16[i] = tiny; + my_rates->kz17[i] = tiny; + my_rates->kz18[i] = tiny; + my_rates->kz19[i] = tiny; + my_rates->kz20[i] = tiny; + my_rates->kz21[i] = tiny; + my_rates->kz22[i] = tiny; + my_rates->kz23[i] = tiny; + my_rates->kz24[i] = tiny; + my_rates->kz25[i] = tiny; + my_rates->kz26[i] = tiny; + my_rates->kz27[i] = tiny; + my_rates->kz28[i] = tiny; + my_rates->kz29[i] = tiny; + my_rates->kz30[i] = tiny; + my_rates->kz31[i] = tiny; + my_rates->kz32[i] = tiny; + my_rates->kz33[i] = tiny; + my_rates->kz34[i] = tiny; + my_rates->kz35[i] = tiny; + my_rates->kz36[i] = tiny; + my_rates->kz37[i] = tiny; + my_rates->kz38[i] = tiny; + my_rates->kz39[i] = tiny; + my_rates->kz40[i] = tiny; + my_rates->kz41[i] = tiny; + my_rates->kz42[i] = tiny; + my_rates->kz43[i] = tiny; + my_rates->kz44[i] = tiny; + my_rates->kz45[i] = tiny; + my_rates->kz46[i] = tiny; + my_rates->kz47[i] = tiny; + my_rates->kz48[i] = tiny; + my_rates->kz49[i] = tiny; + my_rates->kz50[i] = tiny; + my_rates->kz51[i] = tiny; + my_rates->kz52[i] = tiny; + my_rates->kz53[i] = tiny; + my_rates->kz54[i] = tiny; + } +// +// Fill in tables over the range temstart to temend +// +// ------------------------------------------------- +// 1) rate coefficients (excluding external radiation field) +// + for (i = 0; i < nratec; i++) { +// +// Compute temperature of this bin (in eV) +// + logttt = log(temstart) + (double)(i )*dlogtem; + ttt = exp(logttt); + ttt2 = ttt / 100.0; + ttt300 = ttt / 300.0; + tev = ttt/tevk; + logtev = log(tev); + + my_rates->cieY06[i] = + pow(10.0, -116.6 + + 96.34 * log10(ttt) + - 47.153 * pow(log10(ttt), 2) + + 10.744 * pow(log10(ttt), 3) + - 0.916 * pow(log10(ttt), 4) ) / coolunit; + + my_rates->k125[i] = 6.4e-10; + my_rates->k129[i] = 3.9e-19 * pow(ttt300, 1.8) * exp(20.0/ttt); + my_rates->k130[i] = 3.9e-19 * pow(ttt300, 1.8) * exp(20.0/ttt); + my_rates->k131[i] = 3.4e-9 * pow(ttt300, -0.4); + my_rates->k132[i] = 3.0e-16 * pow(ttt300, 0.95) * exp(-ttt/9320.0); + my_rates->k133[i] = 5.7e-8 * pow(ttt300, -0.50); + my_rates->k134[i] = 4.6e-8 * pow(ttt300, -0.50); + my_rates->k135[i] = 4.6e-8 * pow(ttt300, -0.50); + my_rates->k136[i] = 6.4e-9 * pow(ttt300, 0.41); + my_rates->k137[i] = 1.5e-9 * pow(ttt300, -0.1); + + my_rates->k148[i] = 5.0e-21; + if(ttt < 1000.0) + my_rates->k149[i] = 7.60e-18 * pow(ttt, -0.50); + else + my_rates->k149[i] = 3.45e-16 * pow(ttt, -1.06); + my_rates->k150[i] = 3.0e-10 * exp(-6717.0/ttt); + if(ttt < 4000.0) + my_rates->k151[i] = 1.6e-14 * pow(ttt, -0.33); + else + my_rates->k151[i] = 1.0e-15; + my_rates->k152[i] = 9.1e-10; + my_rates->k153[i] = 1.7e-7 * pow(ttt, -0.5); + + my_rates->kz15[i] = 4.98e-11; + my_rates->kz16[i] = 2.70e-10; + my_rates->kz17[i] = 7.00e-14 * pow(ttt300, 2.80) * exp(-1950.0/ttt); + my_rates->kz18[i] = 6.83e-12 * pow(ttt300, 1.60) * exp(-9720.0/ttt); + my_rates->kz19[i] = 3.30e-10 * exp(-8460.0/ttt); + my_rates->kz20[i] = 6.64e-10 * exp(-11700.0/ttt); + my_rates->kz21[i] = 3.43e-13 * pow(ttt300, 2.67) * exp(-3160.0/ttt); + my_rates->kz22[i] = 7.00e-10 * exp(-232.0/ttt); + my_rates->kz23[i] = 2.38e-10 * exp(-1760.0/ttt); + my_rates->kz24[i] = 1.55e-12 * pow(ttt300, 1.60) * exp(-1660.0/ttt); + my_rates->kz25[i] = 1.65e-12 * pow(ttt300, 1.14) * exp(-50.0/ttt); + my_rates->kz26[i] = 1.0e-13; + my_rates->kz27[i] = 1.0e-17; + my_rates->kz28[i] = 1.1e-10 * pow(ttt300, 0.5); + my_rates->kz29[i] = 3.3e-11; + my_rates->kz30[i] = 9.9e-19 * pow(ttt300, -0.38); + my_rates->kz31[i] = 4.9e-20 * pow(ttt300, 1.58); + my_rates->kz32[i] = 6.6e-11; + my_rates->kz33[i] = 4.34e-11 * pow(ttt300, -0.5) * exp(-30.0/ttt); + my_rates->kz34[i] = 2.1e-9; + my_rates->kz35[i] = 6.9e-9; + my_rates->kz36[i] = 2.0e-9; + my_rates->kz37[i] = 7.7e-10; + my_rates->kz38[i] = 6.2e-10; + my_rates->kz39[i] = 6.8e-10; + my_rates->kz40[i] = 1.7e-9; + my_rates->kz41[i] = 1.01e-9; + my_rates->kz42[i] = 8.3e-10; + my_rates->kz43[i] = 7.5e-10; + my_rates->kz44[i] = 4.4e-12 * pow(ttt300, -0.61); + my_rates->kz45[i] = 3.4e-12 * pow(ttt300, -0.63); + my_rates->kz46[i] = 1.6e-7 * pow(ttt300, -0.5); + my_rates->kz47[i] = 2.0e-7 * pow(ttt300, -0.5); + my_rates->kz48[i] = 3.5e-7 * pow(ttt300, -0.5); + my_rates->kz49[i] = 6.5e-7 * pow(ttt300, -0.5); + my_rates->kz50[i] = 1.95e-7 * pow(ttt300, -0.7); + my_rates->kz51[i] = 1.0e-17; + my_rates->kz52[i] = 3.00e-11; + my_rates->kz53[i] = 1.30e-11 * exp(-111.0/ttt); + my_rates->kz54[i] = 2.00e-13; + +// printf("CHECK %13.5e %13.5e %13.5e %13.5e\n", ttt +// , my_rates->k125[i] +// , my_rates->k129[i] +// , my_rates->k130[i]); + } + + for (i = 0; i < nratec; i++) { +// + my_rates->k125[i] /= kunit; + my_rates->k129[i] /= kunit; + my_rates->k130[i] /= kunit; + my_rates->k131[i] /= kunit; + my_rates->k132[i] /= kunit; + my_rates->k133[i] /= kunit; + my_rates->k134[i] /= kunit; + my_rates->k135[i] /= kunit; + my_rates->k136[i] /= kunit; + my_rates->k137[i] /= kunit; + + my_rates->k148[i] /= kunit; + my_rates->k149[i] /= kunit; + my_rates->k150[i] /= kunit; + my_rates->k151[i] /= kunit; + my_rates->k152[i] /= kunit; + my_rates->k153[i] /= kunit; + + my_rates->kz15[i] /= kunit; + my_rates->kz16[i] /= kunit; + my_rates->kz17[i] /= kunit; + my_rates->kz18[i] /= kunit; + my_rates->kz19[i] /= kunit; + my_rates->kz20[i] /= kunit; + my_rates->kz21[i] /= kunit; + my_rates->kz22[i] /= kunit; + my_rates->kz23[i] /= kunit; + my_rates->kz24[i] /= kunit; + my_rates->kz25[i] /= kunit; + my_rates->kz26[i] /= kunit; + my_rates->kz27[i] /= kunit; + my_rates->kz28[i] /= kunit; + my_rates->kz29[i] /= kunit; + my_rates->kz30[i] /= kunit; + my_rates->kz31[i] /= kunit; + my_rates->kz32[i] /= kunit; + my_rates->kz33[i] /= kunit; + my_rates->kz34[i] /= kunit; + my_rates->kz35[i] /= kunit; + my_rates->kz36[i] /= kunit; + my_rates->kz37[i] /= kunit; + my_rates->kz38[i] /= kunit; + my_rates->kz39[i] /= kunit; + my_rates->kz40[i] /= kunit; + my_rates->kz41[i] /= kunit; + my_rates->kz42[i] /= kunit; + my_rates->kz43[i] /= kunit; + my_rates->kz44[i] /= kunit; + my_rates->kz45[i] /= kunit; + my_rates->kz46[i] /= kunit; + my_rates->kz47[i] /= kunit; + my_rates->kz48[i] /= kunit; + my_rates->kz49[i] /= kunit; + my_rates->kz50[i] /= kunit; + my_rates->kz51[i] /= kunit; + my_rates->kz52[i] /= kunit; + my_rates->kz53[i] /= kunit; + my_rates->kz54[i] /= kunit; + } + + int ifunc; + + ifunc = calc_coolrate_H2 (my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_HD (my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_CI (my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_CII(my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_OI (my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_CO (my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_OH (my_chemistry, my_rates, coolunit); + ifunc = calc_coolrate_H2O(my_chemistry, my_rates, coolunit); + ifunc = calc_opacity_prim(my_chemistry, my_rates); + ifunc = calc_rates_dust_local(my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_pop3_c30(my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_pop3_f13(my_chemistry, my_rates, kunit, coolunit); + + return SUCCESS; +} + + +int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 16, NT = 11, NH = 21; + double D0 =20.0, T0 = 1.6, H0 = -10.0; + double dD = 1.0, dT = 0.2, dH = 1.0; + double L[] = + 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29.02, 29.01, 28.85, 28.64, 28.59, 28.59, 28.59, 28.59, 28.59, + 33.32, 32.46, 31.50, 30.54, 29.66, 28.72, 27.73, 26.73, 25.75, 24.93, 23.98, 23.66, 28.70, 28.60, 28.26, 28.03, 27.99, 27.99, 27.99, 27.99, 27.99}; + + int iD, iT, iH, itab; + double log_coolunit = log10(coolunit); + + my_rates->LH2_N = malloc(3 * sizeof(int)); + my_rates->LH2_D = malloc(ND * sizeof(double)); + my_rates->LH2_T = malloc(NT * sizeof(double)); + my_rates->LH2_H = malloc(NH * sizeof(double)); + my_rates->LH2_L = malloc(ND * NT * NH * sizeof(double)); + + my_rates->LH2_N[0] = ND; + my_rates->LH2_N[1] = NT; + my_rates->LH2_N[2] = NH; + my_rates->LH2_Size = ND * NT * NH; + for(iD = 0; iD < ND; iD++) + my_rates->LH2_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LH2_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LH2_H[iH] = H0 + (double)iH * dH; + my_rates->LH2_dD = dD; + my_rates->LH2_dT = dT; + my_rates->LH2_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LH2_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_coolrate_HD (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 16, NT = 11 , NH = 21; + double D0 =16.0, T0 = 1.6, H0 =-12.0; + double dD = 1.0, dT = 0.2, dH = 1.0; + double L[] = + {37.75, 36.75, 35.75, 34.75, 33.75, 32.75, 31.75, 30.75, 29.75, 28.75, 27.75, 26.75, 25.75, 24.76, 23.76, 22.83, 22.20, 22.02, 22.00, 21.99, 21.99, + 37.14, 36.14, 35.14, 34.14, 33.14, 32.14, 31.14, 30.14, 29.14, 28.14, 27.14, 26.14, 25.14, 24.14, 23.15, 22.24, 21.68, 21.47, 21.41, 21.40, 21.40, + 36.69, 35.69, 34.69, 33.69, 32.69, 31.69, 30.69, 29.69, 28.69, 27.69, 26.69, 25.69, 24.69, 23.69, 22.70, 21.83, 21.26, 20.93, 20.84, 20.83, 20.83, + 36.32, 35.32, 34.32, 33.32, 32.32, 31.32, 30.32, 29.32, 28.32, 27.32, 26.32, 25.32, 24.32, 23.32, 22.34, 21.48, 20.84, 20.45, 20.33, 20.31, 20.31, + 36.00, 35.00, 34.00, 33.00, 32.00, 31.00, 30.00, 29.00, 28.00, 27.00, 26.00, 25.00, 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+ my_rates->LHD_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LHD_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LHD_H[iH] = H0 + (double)iH * dH; + my_rates->LHD_dD = dD; + my_rates->LHD_dT = dT; + my_rates->LHD_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LHD_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 13, NT = 16 , NH = 17; + double D0 =15.0, T0 = 0.6, H0 =-10.0; + double dD = 1.0, dT = 0.2, dH = 1.0; + double L[] = + {36.61, 35.61, 34.61, 33.61, 32.61, 31.61, 30.61, 29.61, 28.61, 27.61, 26.61, 25.62, 24.67, 23.98, 23.76, 23.73, 23.73, + 35.62, 34.62, 33.62, 32.62, 31.62, 30.62, 29.62, 28.62, 27.62, 26.62, 25.62, 24.62, 23.68, 23.01, 22.81, 22.78, 22.78, + 34.96, 33.96, 32.96, 31.96, 30.96, 29.96, 28.96, 27.96, 26.96, 25.96, 24.97, 23.97, 23.03, 22.40, 22.21, 22.19, 22.18, + 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sizeof(int)); + my_rates->LCI_D = malloc(ND * sizeof(double)); + my_rates->LCI_T = malloc(NT * sizeof(double)); + my_rates->LCI_H = malloc(NH * sizeof(double)); + my_rates->LCI_L = malloc(ND * NT * NH * sizeof(double)); + + my_rates->LCI_N[0] = ND; + my_rates->LCI_N[1] = NT; + my_rates->LCI_N[2] = NH; + my_rates->LCI_Size = ND * NT * NH; + for(iD = 0; iD < ND; iD++) + my_rates->LCI_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LCI_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LCI_H[iH] = H0 + (double)iH * dH; + my_rates->LCI_dD = dD; + my_rates->LCI_dT = dT; + my_rates->LCI_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LCI_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 13, NT = 16 , NH = 17; + double D0 =15.0, T0 = 0.6, H0 =-10.0; + double dD = 1.0, dT = 0.2, dH = 1.0; + double L[] 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27.87, 27.87, + 32.61, 31.62, 30.65, 29.81, 29.17, 28.64, 28.18, 27.84, 27.69, 27.67, 27.66, 27.66, 27.66, 27.66, 27.66, 27.66, 27.66, + 32.59, 31.60, 30.63, 29.80, 29.16, 28.62, 28.14, 27.74, 27.52, 27.47, 27.46, 27.46, 27.46, 27.46, 27.46, 27.46, 27.46}; + + int iD, iT, iH, itab; + double log_coolunit = log10(coolunit); + + my_rates->LCII_N = malloc(3 * sizeof(int)); + my_rates->LCII_D = malloc(ND * sizeof(double)); + my_rates->LCII_T = malloc(NT * sizeof(double)); + my_rates->LCII_H = malloc(NH * sizeof(double)); + my_rates->LCII_L = malloc(ND * NT * NH * sizeof(double)); + + my_rates->LCII_N[0] = ND; + my_rates->LCII_N[1] = NT; + my_rates->LCII_N[2] = NH; + my_rates->LCII_Size = ND * NT * NH; + for(iD = 0; iD < ND; iD++) + my_rates->LCII_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LCII_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LCII_H[iH] = H0 + (double)iH * dH; + my_rates->LCII_dD = dD; + my_rates->LCII_dT = dT; + my_rates->LCII_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LCII_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 13, NT = 16 , NH = 16; + double D0 =15.0, T0 = 0.8, H0 = - 5.0; + double dD = 1.0, dT = 0.2, dH = 1.0; + double L[] = + {45.39, 44.39, 43.39, 42.39, 41.39, 40.39, 39.39, 38.39, 37.39, 36.39, 35.40, 34.46, 33.81, 33.62, 33.60, 33.60, + 39.42, 38.42, 37.42, 36.42, 35.42, 34.42, 33.42, 32.42, 31.42, 30.42, 29.42, 28.50, 27.92, 27.78, 27.76, 27.76, + 35.59, 34.59, 33.59, 32.59, 31.59, 30.59, 29.59, 28.59, 27.59, 26.60, 25.61, 24.71, 24.20, 24.08, 24.07, 24.07, + 33.13, 32.13, 31.13, 30.13, 29.13, 28.13, 27.13, 26.13, 25.13, 24.14, 23.15, 22.28, 21.84, 21.75, 21.74, 21.74, + 31.53, 30.53, 29.53, 28.53, 27.53, 26.53, 25.53, 24.53, 23.53, 22.53, 21.55, 20.72, 20.35, 20.28, 20.28, 20.28, + 30.45, 29.45, 28.45, 27.45, 26.45, 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+ } + + return SUCCESS; +} + + +int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 11 , NT = 11 , NH = 14; + double D0 =14.0, T0 = 1.0, H0 = - 3.0; + double dD = 0.5, dT = 0.2, dH = 1.0; + double L[] = + {27.77, 26.77, 25.77, 24.78, 23.80, 22.84, 21.99, 21.40, 21.16, 21.10, 21.09, 21.08, 21.08, 21.08, + 27.51, 26.51, 25.52, 24.52, 23.54, 22.58, 21.71, 21.04, 20.72, 20.63, 20.60, 20.60, 20.60, 20.60, + 27.29, 26.29, 25.29, 24.30, 23.31, 22.36, 21.46, 20.72, 20.31, 20.17, 20.13, 20.12, 20.12, 20.12, + 27.11, 26.11, 25.12, 24.12, 23.14, 22.17, 21.26, 20.46, 19.94, 19.74, 19.68, 19.67, 19.67, 19.67, + 26.96, 25.96, 24.96, 23.97, 22.98, 22.01, 21.08, 20.23, 19.61, 19.33, 19.25, 19.24, 19.23, 19.23, + 26.82, 25.82, 24.82, 23.83, 22.84, 21.86, 20.91, 20.02, 19.31, 18.94, 18.83, 18.81, 18.80, 18.80, + 26.65, 25.65, 24.65, 23.66, 22.66, 21.68, 20.72, 19.80, 19.03, 18.58, 18.43, 18.39, 18.39, 18.39, + 26.48, 25.49, 24.49, 23.49, 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22.53, 21.63, 20.85, 20.23, 19.78, 19.49, 19.34, 19.28, 19.26, 19.26, + 26.30, 25.30, 24.30, 23.31, 22.33, 21.39, 20.55, 19.86, 19.36, 19.02, 18.84, 18.76, 18.73, 18.72, + 26.11, 25.11, 24.11, 23.11, 22.13, 21.17, 20.28, 19.54, 18.97, 18.59, 18.37, 18.28, 18.25, 18.23, + 25.91, 24.91, 23.91, 22.92, 21.93, 20.97, 20.07, 19.28, 18.65, 18.24, 18.03, 17.96, 17.94, 17.93}; + + int iD, iT, iH, itab; + double log_coolunit = log10(coolunit); + + my_rates->LCO_N = malloc(3 * sizeof(int)); + my_rates->LCO_D = malloc(ND * sizeof(double)); + my_rates->LCO_T = malloc(NT * sizeof(double)); + my_rates->LCO_H = malloc(NH * sizeof(double)); + my_rates->LCO_L = malloc(ND * NT * NH * sizeof(double)); + + my_rates->LCO_N[0] = ND; + my_rates->LCO_N[1] = NT; + my_rates->LCO_N[2] = NH; + my_rates->LCO_Size = ND * NT * NH; + for(iD = 0; iD < ND; iD++) + my_rates->LCO_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LCO_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LCO_H[iH] = H0 + (double)iH * dH; + my_rates->LCO_dD = dD; + my_rates->LCO_dT = dT; + my_rates->LCO_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LCO_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 9 , NT = 6 , NH = 14; + double D0 =10.0, T0 = 1.6, H0 = 1.0; + double dD = 1.0, dT = 0.2, dH = 1.0;; + double L[] = + {23.88, 22.88, 21.88, 20.88, 19.88, 18.88, 17.89, 16.94, 16.17, 15.85, 15.79, 15.78, 15.78, 15.78, + 23.28, 22.28, 21.28, 20.28, 19.28, 18.28, 17.29, 16.35, 15.60, 15.28, 15.20, 15.18, 15.18, 15.17, + 22.82, 21.82, 20.82, 19.82, 18.82, 17.83, 16.84, 15.91, 15.17, 14.82, 14.71, 14.68, 14.67, 14.67, + 22.54, 21.54, 20.54, 19.54, 18.55, 17.55, 16.58, 15.65, 14.91, 14.51, 14.37, 14.33, 14.32, 14.31, + 22.27, 21.27, 20.27, 19.27, 18.27, 17.28, 16.31, 15.40, 14.64, 14.19, 14.02, 13.97, 13.96, 13.95, + 22.05, 21.05, 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my_rates->LOH_D = malloc(ND * sizeof(double)); + my_rates->LOH_T = malloc(NT * sizeof(double)); + my_rates->LOH_H = malloc(NH * sizeof(double)); + my_rates->LOH_L = malloc(ND * NT * NH * sizeof(double)); + + my_rates->LOH_N[0] = ND; + my_rates->LOH_N[1] = NT; + my_rates->LOH_N[2] = NH; + my_rates->LOH_Size = ND * NT * NH; + for(iD = 0; iD < ND; iD++) + my_rates->LOH_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LOH_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LOH_H[iH] = H0 + (double)iH * dH; + my_rates->LOH_dD = dD; + my_rates->LOH_dT = dT; + my_rates->LOH_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LOH_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +{ + int ND = 10 , NT = 12 , NH = 16; + double D0 =10.0, T0 = 1.0, H0 = - 1.0; + double dD = 1.0, dT = 0.2, dH = 1.0; + double L[] = + {27.85, 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malloc(ND * NT * NH * sizeof(double)); + + my_rates->LH2O_N[0] = ND; + my_rates->LH2O_N[1] = NT; + my_rates->LH2O_N[2] = NH; + my_rates->LH2O_Size = ND * NT * NH; + for(iD = 0; iD < ND; iD++) + my_rates->LH2O_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->LH2O_T[iT] = T0 + (double)iT * dT; + for(iH = 0; iH < NH; iH++) + my_rates->LH2O_H[iH] = H0 + (double)iH * dH; + my_rates->LH2O_dD = dD; + my_rates->LH2O_dT = dT; + my_rates->LH2O_dH = dH; + for(itab = 0; itab < ND * NT * NH; itab++) { + my_rates->LH2O_L[itab] = L[itab] + log_coolunit; + } + + return SUCCESS; +} + + +int calc_opacity_prim (chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + int ND = 15, NT = 29; + double D0 =-16.0, T0 = 1.8; + double dD = 1.0, dT = 0.1; + double kp[29][15] = + {{-14.39, -13.39, -12.39, -11.39, -10.39, -9.39, -8.39, -7.39, -6.39, -5.39, -4.39, -3.39, -2.39, -1.39, -0.39} + ,{-14.18, -13.18, -12.18, -11.18, -10.18, -9.18, -8.18, -7.18, -6.18, -5.18, -4.18, -3.18, -2.18, -1.18, -0.18} + ,{-14.03, -13.03, -12.03, -11.03, -10.03, -9.03, -8.03, -7.03, -6.03, -5.03, -4.03, -3.03, -2.03, -1.03, -0.03} + ,{-13.92, -12.92, -11.92, -10.92, -9.92, -8.92, -7.92, -6.92, -5.92, -4.92, -3.92, -2.92, -1.92, -0.92, 0.08} + ,{-13.84, -12.84, -11.84, -10.84, -9.84, -8.84, -7.84, -6.84, -5.84, -4.84, -3.84, -2.84, -1.84, -0.84, 0.16} + ,{-13.79, -12.79, -11.79, -10.79, -9.79, -8.79, -7.79, -6.79, -5.79, -4.79, -3.79, -2.79, -1.79, -0.79, 0.21} + ,{-13.78, -12.78, -11.78, -10.78, -9.78, -8.78, -7.78, -6.78, -5.78, -4.78, -3.78, -2.78, -1.78, -0.78, 0.22} + ,{-13.80, -12.80, -11.80, -10.80, -9.80, -8.80, -7.80, -6.80, -5.80, -4.80, -3.80, -2.80, -1.80, -0.80, 0.20} + ,{-13.84, -12.84, -11.84, -10.84, -9.84, -8.84, -7.84, -6.84, -5.84, -4.84, -3.84, -2.84, -1.84, -0.84, 0.16} + ,{-13.87, -12.87, -11.87, -10.87, -9.87, -8.87, -7.87, -6.87, -5.87, -4.87, -3.87, -2.87, -1.87, -0.87, 0.13} + ,{-13.88, -12.88, -11.88, -10.88, -9.89, -8.89, -7.89, -6.89, -5.89, -4.89, -3.88, -2.88, -1.88, -0.88, 0.12} + ,{-13.85, -12.85, -11.85, -10.85, -9.85, -8.85, -7.85, -6.85, -5.85, -4.85, -3.85, -2.85, -1.85, -0.85, 0.15} + ,{-13.75, -12.75, -11.75, -10.75, -9.75, -8.75, -7.75, -6.75, -5.75, -4.75, -3.75, -2.75, -1.75, -0.75, 0.25} + ,{-13.59, -12.61, -11.61, -10.60, -9.60, -8.60, -7.60, -6.60, -5.60, -4.60, -3.60, -2.60, -1.60, -0.60, 0.40} + ,{-13.80, -12.76, -11.64, -10.54, -9.51, -8.51, -7.50, -6.50, -5.50, -4.50, -3.50, -2.50, -1.50, -0.50, 0.50} + ,{-14.06, -13.06, -12.06, -11.05, -9.97, -8.72, -7.53, -6.46, -5.44, -4.43, -3.43, -2.43, -1.43, -0.43, 0.57} + ,{-12.33, -11.82, -11.30, -10.73, -10.05, -9.19, -8.22, -7.18, -5.82, -4.56, -3.47, -2.44, -1.43, -0.43, 0.57} + ,{ -9.70, -9.22, -8.73, -8.23, -7.73, -7.23, -6.72, -6.19, -5.51, -4.60, -3.69, -2.57, -1.50, -0.47, 0.54} + ,{ -6.65, -6.57, -6.39, -6.08, -5.66, -5.19, -4.70, -4.21, -3.71, -3.21, -2.72, -2.23, -1.52, -0.53, 0.49} + ,{ -3.71, -3.52, -3.46, -3.42, -3.36, -3.23, -2.96, -2.58, -2.12, -1.63, -1.14, -0.69, -0.33, 0.12, 0.71} + ,{ -3.49, -2.52, -1.66, -1.18, -1.00, -0.94, -0.89, -0.81, -0.63, -0.31, 0.11, 0.57, 1.01, 1.37, 1.76} + ,{ -3.93, -2.94, -1.94, -0.95, -0.02, 0.62, 0.89, 0.99, 1.04, 1.12, 1.30, 1.61, 2.02, 2.40, 2.74} + ,{ -4.29, -3.30, -2.34, -1.38, -0.38, 0.60, 1.52, 2.13, 2.38, 2.47, 2.54, 2.66, 2.89, 3.23, 3.54} + ,{ -4.74, -3.74, -2.74, -1.74, -0.75, 0.20, 1.17, 2.14, 2.95, 3.39, 3.55, 10.00, 10.00, 10.00, 10.00} + ,{ -5.18, -4.18, -3.18, -2.18, -1.18, -0.18, 0.81, 1.77, 2.72, 3.60, 4.14, 10.00, 10.00, 10.00, 10.00} + ,{ -5.40, -4.54, -3.60, -2.61, -1.61, -0.61, 0.39, 1.39, 2.37, 3.31, 4.18, 10.00, 10.00, 10.00, 10.00} + ,{ -5.75, -4.75, -3.76, -2.82, -1.95, -1.00, 0.00, 1.00, 2.00, 2.99, 3.93, 10.00, 10.00, 10.00, 10.00} + ,{ -6.13, -5.13, -4.13, -3.13, -2.13, -1.15, -0.25, 0.68, 1.67, 2.67, 3.66, 10.00, 10.00, 10.00, 10.00} + ,{ -6.45, -5.45, -4.45, -3.45, -2.45, -1.45, -0.45, 0.53, 1.46, 2.42, 3.41, 10.00, 10.00, 10.00, 10.00}}; + + int iD, iT, itab; + double log_rho; + + my_rates->alphap_N = malloc(2 * sizeof(int)); + my_rates->alphap_D = malloc(ND * sizeof(double)); + my_rates->alphap_T = malloc(NT * sizeof(double)); + my_rates->alphap_Data = malloc(ND * NT * sizeof(double)); + + my_rates->alphap_N[0] = ND; + my_rates->alphap_N[1] = NT; + my_rates->alphap_Size = ND * NT; + for(iD = 0; iD < ND; iD++) + my_rates->alphap_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->alphap_T[iT] = T0 + (double)iT * dT; + my_rates->alphap_dD = dD; + my_rates->alphap_dT = dT; + for(iD=0; iDalphap_Data[itab] = kp[iT][iD] + log_rho; + } + } + + return SUCCESS; +} + + +int calc_rates_dust_local(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) +{ + + my_chemistry-> CarbonFractionToMetalByMass = 1.69793e-01; + my_chemistry-> OxygenFractionToMetalByMass = 4.15646e-01; + my_chemistry->MagnesiumFractionToMetalByMass = 3.19126e-02; + my_chemistry->AluminiumFractionToMetalByMass = 2.85361e-03; + my_chemistry-> SiliconFractionToMetalByMass = 3.50363e-02; + my_chemistry-> SulfurFractionToMetalByMass = 2.06909e-02; + my_chemistry-> IronFractionToMetalByMass = 6.15987e-02; + + my_chemistry-> CarbonCondensationRate = 7.20000e-01; + my_chemistry-> OxygenCondensationRate = 4.60000e-01; + my_chemistry->MagnesiumCondensationRate = 1.00000e+00; + my_chemistry->AluminiumCondensationRate = 0.00000e+00; + my_chemistry-> SiliconCondensationRate = 9.00000e-01; + my_chemistry-> SulfurCondensationRate = 1.00000e+00; + my_chemistry-> IronCondensationRate = 1.00000e+00; + + my_chemistry->MetSiliconFractionToMetalByMass = 1.0e-10; + my_chemistry-> MetIronFractionToMetalByMass = 1.0e-10; + my_chemistry->ForsteriteFractionToMetalByMass = 1.0e-10; + my_chemistry-> EnstatiteFractionToMetalByMass = 1.0e-10; + my_chemistry-> MagnetiteFractionToMetalByMass = 1.0e-10; + my_chemistry-> ACarbonFractionToMetalByMass = 1.0e-10; + my_chemistry-> SilicaFractionToMetalByMass = 1.0e-10; + my_chemistry-> MagnesiaFractionToMetalByMass = 1.0e-10; + my_chemistry-> TroiliteFractionToMetalByMass = 1.0e-10; + my_chemistry-> AluminaFractionToMetalByMass = 1.0e-10; + + int ND = 20, NT = 35; + double D0 =-26.0, T0 = 0.0; + double dD = 1.0, dT = 0.1; + double Tgr[35][20] = + {{ 0.072, 0.126, 0.218, 0.367, 0.587, 0.833, 0.969, 0.997, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000}, + { 0.079, 0.138, 0.240, 0.407, 0.663, 0.977, 1.155, 1.244, 1.257, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259}, + { 0.086, 0.151, 0.263, 0.450, 0.743, 1.029, 1.379, 1.550, 1.581, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585}, + { 0.094, 0.165, 0.289, 0.497, 0.830, 1.157, 1.617, 1.913, 1.986, 1.994, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995}, + { 0.102, 0.181, 0.316, 0.547, 0.923, 1.291, 1.864, 2.315, 2.484, 2.509, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512}, + { 0.112, 0.197, 0.347, 0.602, 1.000, 1.431, 2.087, 2.757, 3.081, 3.153, 3.161, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162}, + { 0.122, 0.216, 0.379, 0.661, 1.000, 1.578, 2.338, 3.158, 3.776, 3.955, 3.978, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981}, + { 0.133, 0.236, 0.415, 0.725, 1.083, 1.733, 2.596, 3.593, 4.496, 4.928, 5.002, 5.011, 5.012, 5.012, 5.012, 5.012, 5.012, 5.012, 5.012, 5.012}, + { 0.145, 0.257, 0.454, 0.795, 1.180, 1.896, 2.864, 4.000, 5.214, 6.051, 6.278, 6.306, 6.309, 6.310, 6.310, 6.310, 6.310, 6.310, 6.310, 6.310}, + { 0.159, 0.281, 0.496, 0.871, 1.283, 2.028, 3.051, 4.379, 5.944, 7.276, 7.842, 7.932, 7.942, 7.943, 7.943, 7.943, 7.943, 7.943, 7.943, 7.943}, + { 0.173, 0.307, 0.542, 0.953, 1.393, 2.202, 3.317, 4.802, 6.616, 8.515, 9.685, 9.963, 9.996, 10.000, 10.000, 10.000, 10.000, 10.000, 10.000, 10.000}, + { 0.189, 0.334, 0.592, 1.000, 1.510, 2.386, 3.595, 5.170, 7.276, 9.719, 11.722, 12.464, 12.576, 12.588, 12.589, 12.589, 12.589, 12.589, 12.589, 12.589}, + { 0.205, 0.364, 0.645, 1.000, 1.634, 2.580, 3.885, 5.595, 7.963, 10.876, 13.797, 15.442, 15.802, 15.844, 15.848, 15.849, 15.849, 15.849, 15.849, 15.849}, + { 0.223, 0.396, 0.702, 1.068, 1.764, 2.782, 4.090, 6.000, 8.604, 11.988, 15.783, 18.761, 19.788, 19.935, 19.951, 19.952, 19.953, 19.953, 19.953, 19.953}, + { 0.242, 0.430, 0.762, 1.151, 1.899, 2.990, 4.374, 6.412, 9.244, 13.030, 17.641, 22.141, 24.560, 25.056, 25.112, 25.118, 25.119, 25.119, 25.119, 25.119}, + { 0.262, 0.465, 0.824, 1.235, 2.000, 3.096, 4.662, 6.843, 9.904, 14.055, 19.377, 25.349, 29.893, 31.388, 31.598, 31.620, 31.623, 31.623, 31.623, 31.623}, + { 0.282, 0.501, 0.888, 1.320, 2.127, 3.289, 4.951, 7.223, 10.516, 15.037, 21.009, 28.276, 35.260, 38.966, 39.716, 39.801, 39.810, 39.811, 39.811, 39.811}, + { 0.302, 0.537, 0.953, 1.405, 2.259, 3.483, 5.165, 7.637, 11.119, 16.000, 22.558, 30.939, 40.260, 47.457, 49.767, 50.082, 50.115, 50.118, 50.119, 50.119}, + { 0.323, 0.574, 1.000, 1.491, 2.391, 3.676, 5.437, 8.009, 11.731, 16.911, 24.013, 33.361, 44.812, 56.218, 61.915, 62.966, 63.083, 63.094, 63.096, 63.096}, + { 0.344, 0.611, 1.000, 1.577, 2.524, 3.870, 5.709, 8.406, 12.304, 17.794, 25.415, 35.630, 48.997, 64.704, 75.940, 79.002, 79.389, 79.428, 79.432, 79.433}, + { 0.366, 0.650, 1.000, 1.665, 2.658, 4.000, 5.985, 8.807, 12.902, 18.661, 26.772, 37.784, 52.932, 72.696, 91.044, 98.640, 99.855, 99.985, 99.999, 100.000}, + { 0.388, 0.690, 1.055, 1.755, 2.797, 4.161, 6.208, 9.176, 13.468, 19.528, 28.085, 39.873, 56.709, 80.211, 106.155, 121.867, 125.426, 125.845, 125.888, 125.892}, + { 0.412, 0.732, 1.113, 1.849, 2.941, 4.354, 6.487, 9.587, 14.049, 20.407, 29.410, 41.945, 60.418, 87.366, 120.601, 147.803, 157.041, 158.338, 158.474, 158.488}, + { 0.437, 0.777, 1.174, 1.948, 3.000, 4.556, 6.782, 10.000, 14.672, 21.309, 30.753, 44.042, 64.140, 94.313, 134.299, 173.705, 195.023, 199.031, 199.480, 199.522}, + { 0.464, 0.826, 1.240, 2.012, 3.141, 4.771, 7.049, 10.433, 15.297, 22.250, 32.122, 46.211, 67.948, 101.202, 147.504, 200.504, 239.735, 249.815, 251.048, 251.175}, + { 0.494, 0.879, 1.310, 2.120, 3.298, 5.000, 7.372, 10.911, 15.987, 23.240, 33.565, 48.485, 71.910, 108.173, 160.565, 227.416, 290.417, 312.708, 315.861, 316.191}, + { 0.527, 0.937, 1.387, 2.238, 3.469, 5.176, 7.722, 11.389, 16.690, 24.291, 35.080, 50.907, 76.095, 115.361, 171.127, 254.775, 345.992, 389.505, 397.176, 398.013}, + { 0.563, 1.000, 1.471, 2.367, 3.655, 5.434, 8.061, 11.937, 17.449, 25.413, 36.707, 53.512, 80.551, 122.887, 184.583, 283.095, 404.372, 481.356, 498.881, 500.953}, + { 0.603, 1.000, 1.562, 2.507, 3.857, 5.714, 8.462, 12.492, 18.268, 26.615, 38.444, 56.336, 85.333, 130.869, 198.886, 312.873, 465.702, 593.498, 626.558, 630.509}, + { 0.647, 1.000, 1.662, 2.660, 4.000, 6.000, 8.902, 13.097, 19.154, 27.905, 40.320, 59.404, 90.489, 139.414, 214.319, 344.570, 527.695, 743.898, 788.561, 793.743}, + { 0.696, 1.064, 1.772, 2.827, 4.209, 6.293, 9.335, 13.776, 20.110, 29.268, 42.351, 62.750, 96.061, 146.280, 231.142, 377.073, 619.797, 922.912, 990.984, 999.082}, + { 0.750, 1.138, 1.892, 3.000, 4.451, 6.643, 9.843, 14.475, 21.140, 30.747, 44.554, 66.408, 102.083, 155.971, 249.610, 413.599, 716.430, 1143.298, 1244.847, 1257.483}, + { 0.810, 1.219, 2.000, 3.099, 4.715, 7.000, 10.355, 15.230, 22.248, 32.316, 46.948, 70.392, 108.597, 166.577, 269.983, 452.597, 921.297, 1408.099, 1561.482, 1582.461}, + { 0.876, 1.307, 2.117, 3.295, 5.000, 7.380, 10.941, 16.041, 23.436, 34.000, 49.550, 74.731, 115.638, 178.225, 292.521, 493.838, 1097.131, 1711.931, 1947.577, 3000.000}, + { 0.949, 1.403, 2.264, 3.508, 5.233, 7.814, 11.535, 16.933, 24.707, 35.811, 52.377, 79.450, 123.254, 191.049, 317.457, 537.320, 1298.021, 2042.696, 2021.782, 0.000}}; + double Hgr[35][20] = + {{ -19.827, -18.828, -17.828, -16.829, -15.831, -14.832, -13.833, -12.833, -11.833, -10.833, -9.833, -8.833, -7.833, -6.833, -5.833, -4.833, -3.833, -2.833, -1.833, -0.833}, + { -19.779, -18.780, -17.781, -16.782, -15.783, -14.785, -13.786, -12.786, -11.786, -10.786, -9.786, -8.786, -7.786, -6.786, -5.786, -4.786, -3.786, -2.786, -1.786, -0.786}, + { -19.732, -18.732, -17.733, -16.734, -15.736, -14.737, -13.739, -12.740, -11.740, -10.740, -9.740, -8.740, -7.740, -6.740, -5.740, -4.740, -3.740, -2.740, -1.740, -0.740}, + { -19.685, -18.685, -17.686, -16.687, -15.689, -14.690, -13.692, -12.693, -11.694, -10.694, -9.694, -8.694, -7.694, -6.694, -5.694, -4.694, -3.694, -2.694, -1.694, -0.694}, + { -19.638, -18.638, -17.639, -16.640, -15.642, -14.643, -13.646, -12.647, -11.648, -10.648, -9.648, -8.648, -7.648, -6.648, -5.648, -4.648, -3.648, -2.648, -1.648, -0.648}, + { -19.592, -18.592, -17.593, -16.594, -15.595, -14.597, -13.599, -12.602, -11.603, -10.603, -9.603, -8.603, -7.603, -6.603, -5.603, -4.603, -3.603, -2.603, -1.603, -0.603}, + { -19.546, -18.546, -17.547, -16.548, -15.549, -14.551, -13.554, -12.556, -11.558, -10.558, -9.558, -8.558, -7.558, -6.558, -5.558, -4.558, -3.558, -2.558, -1.558, -0.558}, + { -19.501, -18.501, -17.501, -16.503, -15.504, -14.506, -13.508, -12.511, -11.513, -10.514, -9.514, -8.514, -7.514, -6.514, -5.514, -4.514, -3.514, -2.514, -1.514, -0.514}, + { -19.456, -18.456, -17.457, -16.458, -15.459, -14.461, -13.463, -12.466, -11.469, -10.471, -9.471, -8.471, -7.471, -6.471, -5.471, -4.471, -3.471, -2.471, -1.471, -0.471}, + { -19.412, -18.412, -17.413, -16.414, -15.415, -14.417, -13.419, -12.422, -11.425, -10.428, -9.429, -8.429, -7.429, -6.429, -5.429, -4.429, -3.429, -2.429, -1.429, -0.429}, + { -19.369, -18.369, -17.370, -16.371, -15.372, -14.373, -13.376, -12.379, -11.382, -10.385, -9.387, -8.388, -7.388, -6.388, -5.388, -4.388, -3.388, -2.388, -1.388, -0.388}, + { -19.327, -18.327, -17.328, -16.328, -15.329, -14.331, -13.333, -12.336, -11.340, -10.343, -9.346, -8.347, -7.348, -6.348, -5.348, -4.348, -3.348, -2.348, -1.348, -0.348}, + { -19.286, -18.286, -17.287, -16.287, -15.288, -14.290, -13.292, -12.295, -11.298, -10.302, -9.306, -8.308, -7.309, -6.309, -5.309, -4.309, -3.309, -2.309, -1.309, -0.309}, + { -19.246, -18.246, -17.247, -16.247, -15.248, -14.250, -13.252, -12.255, -11.258, -10.262, -9.267, -8.270, -7.271, -6.271, -5.271, -4.271, -3.271, -2.271, -1.271, -0.271}, + { -19.208, -18.208, -17.209, -16.209, -15.210, -14.212, -13.213, -12.216, -11.219, -10.223, -9.228, -8.233, -7.235, -6.235, -5.235, -4.235, -3.235, -2.235, -1.235, -0.235}, + { -19.172, -18.172, -17.172, -16.173, -15.174, -14.175, -13.177, -12.179, -11.182, -10.186, -9.191, -8.196, -7.200, -6.201, -5.202, -4.202, -3.202, -2.202, -1.202, -0.202}, + { -19.138, -18.138, -17.138, -16.139, -15.140, -14.141, -13.142, -12.144, -11.147, -10.151, -9.156, -8.162, -7.167, -6.169, -5.170, -4.170, -3.170, -2.170, -1.170, -0.170}, + { -19.106, -18.106, -17.107, -16.107, -15.108, -14.109, -13.110, -12.112, -11.115, -10.119, -9.123, -8.129, -7.135, -6.141, -5.143, -4.144, -3.144, -2.144, -1.144, -0.144}, + { -19.078, -18.078, -17.078, -16.079, -15.080, -14.080, -13.082, -12.083, -11.086, -10.089, -9.094, -8.099, -7.106, -6.127, -5.164, -4.175, -3.176, -2.176, -1.176, -0.176}, + { -19.054, -18.054, -17.054, -16.054, -15.055, -14.056, -13.057, -12.059, -11.061, -10.064, -9.068, -8.073, -7.082, -6.167, -5.420, -4.517, -3.530, -2.531, -1.532, -0.532}, + { -19.034, -18.034, -17.035, -16.035, -15.035, -14.036, -13.037, -12.038, -11.040, -10.043, -9.047, -8.052, -7.065, -6.303, -5.906, -5.153, -4.190, -3.194, -2.195, -1.195}, + { -19.021, -18.021, -17.021, -16.021, -15.022, -14.022, -13.023, -12.024, -11.026, -10.028, -9.032, -8.036, -7.059, -6.514, -6.354, -5.741, -4.816, -3.825, -2.826, -1.826}, + { -19.015, -18.015, -17.015, -16.015, -15.015, -14.016, -13.017, -12.018, -11.019, -10.021, -9.024, -8.028, -7.070, -6.749, -6.700, -6.197, -5.328, -4.345, -3.347, -2.347}, + { -19.017, -18.017, -17.017, -16.018, -15.018, -14.018, -13.019, -12.020, -11.021, -10.023, -9.025, -8.029, -7.106, -6.982, -6.970, -6.524, -5.732, -4.767, -3.770, -2.771}, + { -19.031, -18.031, -17.031, -16.031, -15.031, -14.032, -13.032, -12.033, -11.034, -10.035, -9.037, -8.040, -7.175, -7.205, -7.195, -6.784, -6.055, -5.111, -4.118, -3.118}, + { -19.056, -18.056, -17.056, -16.057, -15.057, -14.057, -13.057, -12.058, -11.059, -10.060, -9.061, -8.065, -7.284, -7.423, -7.394, -6.997, -6.314, -5.396, -4.407, -3.408}, + { -19.096, -18.096, -17.096, -16.096, -15.096, -14.096, -13.096, -12.097, -11.097, -10.098, -9.099, -8.105, -7.437, -7.640, -7.554, -7.185, -6.529, -5.637, -4.654, -3.656}, + { -19.150, -18.150, -17.150, -16.150, -15.150, -14.150, -13.150, -12.151, -11.151, -10.152, -9.152, -8.161, -7.632, -7.860, -7.742, -7.362, -6.714, -5.847, -4.871, -3.874}, + { -19.218, -18.218, -17.218, -16.219, -15.219, -14.219, -13.219, -12.219, -11.219, -10.220, -9.220, -8.237, -7.862, -8.085, -7.934, -7.535, -6.883, -6.038, -5.069, -4.072}, + { -19.301, -18.301, -17.301, -16.302, -15.302, -14.302, -13.302, -12.302, -11.302, -10.302, -9.303, -8.334, -8.120, -8.317, -8.132, -7.710, -7.043, -6.228, -5.254, -4.257}, + { -19.397, -18.397, -17.397, -16.397, -15.397, -14.398, -13.398, -12.398, -11.398, -10.398, -9.399, -8.456, -8.398, -8.520, -8.337, -7.884, -7.227, -6.404, -5.430, -4.433}, + { -19.505, -18.505, -17.505, -16.505, -15.505, -14.505, -13.505, -12.505, -11.505, -10.505, -9.506, -8.611, -8.688, -8.764, -8.546, -8.065, -7.402, -6.576, -5.600, -4.603}, + { -19.621, -18.621, -17.621, -16.621, -15.621, -14.621, -13.621, -12.621, -11.622, -10.622, -9.623, -8.804, -8.985, -9.012, -8.760, -8.248, -7.618, -6.743, -5.767, -4.769}, + { -19.746, -18.746, -17.746, -16.746, -15.746, -14.746, -13.746, -12.746, -11.746, -10.746, -9.748, -9.039, -9.285, -9.263, -8.977, -8.431, -7.797, -6.906, -5.929, -4.992}, + { -19.876, -18.876, -17.876, -16.876, -15.876, -14.876, -13.876, -12.876, -11.876, -10.876, -9.882, -9.316, -9.585, -9.516, -9.194, -8.614, -7.971, -7.065, -6.063, -100.000}}; + double Ogr[35][20] = + {{ -28.895, -27.895, -26.895, -25.895, -24.895, -23.895, -22.895, -21.895, -20.895, -19.895, -18.895, -17.895, -16.895, -15.895, -14.895, -13.895, -12.895, -11.895, -10.895, -9.895}, + { -28.895, -27.895, -26.895, -25.895, -24.895, -23.895, -22.617, -21.601, -20.599, -19.599, -18.599, -17.599, -16.599, -15.599, -14.599, -13.599, -12.599, -11.599, -10.599, -9.599}, + { -28.895, -27.895, -26.895, -25.895, -24.895, -23.640, -22.579, -21.552, -20.547, -19.546, -18.546, -17.546, -16.546, -15.546, -14.546, -13.546, -12.546, -11.546, -10.546, -9.546}, + { -28.895, -27.895, -26.895, -25.895, -24.895, -23.616, -22.541, -21.499, -20.489, -19.488, -18.488, -17.488, -16.488, -15.488, -14.488, -13.488, -12.488, -11.488, -10.488, -9.488}, + { -28.895, -27.895, -26.895, -25.895, -24.895, -23.593, -22.506, -21.399, -20.375, -19.372, -18.371, -17.371, -16.371, -15.371, -14.371, -13.371, -12.371, -11.371, -10.371, -9.371}, + { -28.895, -27.895, -26.895, -25.895, -24.895, -23.570, -22.432, -21.339, -20.229, -19.218, -18.217, -17.217, -16.217, -15.217, -14.217, -13.217, -12.217, -11.217, -10.217, -9.217}, + { -28.895, -27.895, -26.895, -25.895, -24.895, -23.547, -22.395, -21.217, -20.132, -19.110, -18.107, -17.107, -16.107, -15.106, -14.106, -13.106, -12.106, -11.106, -10.106, -9.106}, + { -28.895, -27.895, -26.895, -25.895, -24.630, -23.524, -22.360, -21.155, -19.984, -18.931, -17.892, -16.891, -15.891, -14.891, -13.891, -12.891, -11.891, -10.891, -9.891, -8.891}, + { -28.895, -27.895, -26.895, -25.895, -24.612, -23.502, -22.326, -21.104, -19.864, -18.749, -17.724, -16.721, -15.720, -14.720, -13.720, -12.720, -11.720, -10.720, -9.720, -8.720}, + { -28.895, -27.895, -26.895, -25.895, -24.595, -23.442, -22.234, -20.999, -19.781, -18.609, -17.556, -16.549, -15.548, -14.548, -13.548, -12.548, -11.548, -10.548, -9.548, -8.548}, + { -28.895, -27.895, -26.895, -25.895, -24.576, -23.415, -22.194, -20.946, -19.688, -18.485, -17.382, -16.361, -15.359, -14.359, -13.359, -12.359, -11.359, -10.359, -9.359, -8.359}, + { -28.895, 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-15.435, -14.223, -13.128, -12.110, -11.108, -10.108, -9.108, -8.108, -7.108}, + { -28.895, -27.895, -26.895, -25.574, -24.407, -23.170, -21.871, -20.575, -19.264, -17.955, -16.644, -15.350, -14.097, -12.951, -11.912, -10.907, -9.906, -8.906, -7.906, -6.906}, + { -28.895, -27.895, -26.895, -25.561, -24.388, -23.144, -21.837, -20.530, -19.223, -17.905, -16.587, -15.277, -14.000, -12.819, -11.752, -10.741, -9.739, -8.739, -7.739, -6.739}, + { -28.895, -27.895, -26.895, -25.547, -24.370, -23.120, -21.806, -20.494, -19.181, -17.859, -16.535, -15.213, -13.925, -12.723, -11.626, -10.604, -9.601, -8.601, -7.601, -6.601}, + { -28.895, -27.895, -26.895, -25.534, -24.352, -23.104, -21.777, -20.461, -19.144, -17.815, -16.488, -15.157, -13.864, -12.651, -11.527, -10.484, -9.478, -8.477, -7.477, -6.477}, + { -28.895, -27.895, -26.635, -25.521, -24.334, -23.030, -21.732, -20.422, -19.104, -17.774, -16.442, -15.106, -13.813, -12.595, -11.446, -10.377, -9.363, -8.361, -7.361, -6.361}, + { -28.895, 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-14.855, -13.593, -12.373, -11.277, -10.182, -9.224, -8.216, -7.212, -6.212}, + { -28.895, -27.895, -26.550, -25.372, -24.121, -22.805, -21.489, -20.169, -18.833, -17.493, -16.140, -14.817, -13.561, -12.342, -11.253, -10.173, -9.219, -8.785, -7.810, -6.813}, + { -28.895, -27.895, -26.535, -25.352, -24.104, -22.755, -21.454, -20.127, -18.790, -17.449, -16.096, -14.780, -13.530, -12.312, -11.232, -10.168, -9.205, -9.076, -8.119, -7.124}, + { -28.895, -27.633, -26.519, -25.331, -24.023, -22.722, -21.409, -20.087, -18.747, -17.403, -16.050, -14.743, -13.498, -12.374, -11.215, -10.226, -9.805, -9.239, -8.295, -7.301}, + { -28.895, -27.620, -26.502, -25.242, -23.990, -22.686, -21.370, -20.042, -18.702, -17.356, -16.005, -14.707, -13.467, -12.344, -11.200, -10.224, -9.872, -9.405, -8.468, -7.475}, + { -28.895, -27.605, -26.446, -25.227, -23.956, -22.651, -21.324, -19.996, -18.656, -17.307, -15.960, -14.671, -13.435, -12.316, -11.188, -10.220, -10.238, -9.549, -8.607, -7.614}, + { -28.895, -27.590, -26.428, -25.197, -23.892, -22.598, -21.283, -19.949, -18.609, -17.258, -15.916, -14.635, -13.403, -12.290, -11.179, -10.213, -10.374, -9.648, -8.755, -9.559}, + { -28.895, -27.575, -26.406, -25.167, -23.862, -22.559, -21.236, -19.904, -18.562, -17.208, -15.872, -14.600, -13.371, -12.266, -11.172, -10.202, -10.497, -9.697, -9.139, -100.000}}; + double Lgr[35][20] = + {{ -37.112, -35.138, -33.187, -31.279, -29.464, -27.857, -26.594, -25.546, -24.540, -23.540, -22.540, -21.540, -20.540, -19.540, -18.540, -17.540, -16.540, -15.540, -14.540, -13.540}, + { -36.958, -34.980, -33.022, -31.100, -29.254, -27.580, -26.011, -24.866, -23.845, -22.843, -21.843, -20.843, -19.843, -18.843, -17.843, -16.843, -15.843, -14.843, -13.843, -12.843}, + { -36.804, -34.823, -32.859, -30.925, -29.055, -27.235, -25.665, -24.435, -23.395, -22.391, -21.391, -20.391, -19.391, -18.391, -17.391, -16.391, -15.391, -14.391, -13.391, -12.391}, + { -36.651, -34.667, -32.698, -30.754, -28.863, -27.007, -25.352, -24.016, -22.942, -21.934, -20.933, -19.933, -18.933, -17.933, -16.933, -15.933, -14.933, -13.933, -12.933, -11.933}, + { -36.498, -34.512, -32.538, -30.587, -28.679, -26.793, -25.068, -23.585, -22.439, -21.418, -20.416, -19.416, -18.416, -17.416, -16.416, -15.416, -14.416, -13.416, -12.416, -11.416}, + { -36.346, -34.358, -32.380, -30.422, -28.540, -26.592, -24.798, -23.222, -21.919, -20.868, -19.862, -18.861, -17.861, -16.861, -15.861, -14.861, -13.861, -12.861, -11.861, -10.861}, + { -36.193, -34.204, -32.223, -30.259, -28.540, -26.399, -24.564, -22.864, -21.468, -20.365, -19.352, -18.351, -17.351, -16.351, -15.351, -14.351, -13.351, -12.351, -11.351, -10.351}, + { -36.042, -34.051, -32.067, -30.098, -28.136, -26.214, -24.347, -22.578, -21.017, -19.805, -18.740, -17.736, -16.735, -15.735, -14.735, -13.735, -12.735, -11.735, -10.735, -9.735}, + { -35.890, -33.898, -31.912, -29.938, -27.970, -26.035, -24.143, -22.340, -20.640, -19.267, -18.177, -17.166, -16.165, -15.165, -14.165, -13.165, -12.165, -11.165, -10.165, -9.165}, + { -35.739, -33.746, -31.758, -29.780, -27.806, -25.858, -23.940, -22.078, -20.329, -18.805, -17.623, -16.595, -15.593, -14.592, -13.592, -12.592, -11.592, -10.592, -9.592, -8.592}, + { -35.588, -33.594, -31.604, -29.624, -27.645, -25.688, -23.755, -21.864, -20.051, -18.409, -17.082, -16.012, -15.004, -14.003, -13.003, -12.003, -11.003, -10.003, -9.003, -8.003}, + { -35.437, -33.443, -31.452, -29.540, -27.486, -25.522, -23.577, -21.660, -19.805, -18.073, -16.593, -15.432, -14.410, -13.408, -12.407, -11.407, -10.407, -9.407, -8.407, -7.407}, + { -35.289, -33.293, -31.301, -29.540, -27.330, -25.360, -23.405, -21.472, -19.586, -17.786, -16.171, -14.874, -13.815, -12.808, -11.808, -10.808, -9.807, -8.807, -7.807, -6.807}, + { -35.143, -33.147, -31.154, -29.162, -27.178, -25.203, -23.238, -21.287, -19.383, -17.537, -15.818, -14.362, -13.221, -12.202, -11.200, -10.200, -9.200, -8.200, -7.200, -6.200}, + { -35.002, -33.005, -31.011, -29.018, -27.032, -25.053, -23.081, -21.126, -19.197, -17.315, -15.524, -13.924, -12.650, -11.597, -10.591, -9.590, -8.590, -7.590, -6.590, -5.590}, + { -34.867, -32.870, -30.875, -28.881, -26.886, -24.908, -22.933, -20.970, -19.027, -17.119, -15.276, -13.566, -12.126, -10.993, -9.975, -8.973, -7.973, -6.973, -5.973, -4.973}, + { -34.739, -32.742, -30.746, -28.751, -26.760, -24.774, -22.794, -20.823, -18.869, -16.942, -15.062, -13.274, -11.678, -10.409, -9.358, -8.353, -7.352, -6.352, -5.352, -4.352}, + { -34.618, -32.620, -30.624, -28.628, -26.636, -24.647, -22.663, -20.687, -18.725, -16.783, -14.875, -13.033, -11.322, -9.890, -8.769, -7.753, -6.751, -5.751, -4.751, -3.751}, + { -34.503, -32.505, -30.540, -28.512, -26.518, -24.527, -22.540, -20.560, -18.591, -16.637, -14.709, -12.828, -11.039, -9.464, -8.229, -7.189, -6.184, -5.184, -4.184, -3.184}, + { -34.394, -32.395, -30.540, -28.401, -26.406, -24.414, -22.424, -20.440, -18.465, -16.502, -14.559, -12.650, -10.808, -9.124, -7.749, -6.658, -5.646, -4.645, -3.645, -2.645}, + { -34.288, -32.289, -30.540, -28.293, -26.298, -24.340, -22.313, -20.326, -18.346, -16.376, -14.421, -12.492, -10.613, -8.850, -7.334, -6.153, -5.125, -4.122, -3.122, -2.122}, + { -34.184, -32.185, -30.186, -28.189, -26.192, -24.197, -22.204, -20.215, -18.232, -16.256, -14.292, -12.348, -10.442, -8.623, -6.987, -5.678, -4.613, -3.606, -2.605, -1.605}, + { -34.081, -32.082, -30.083, -28.085, -26.088, -24.092, -22.098, -20.107, -18.120, -16.139, -14.169, -12.213, -10.288, -8.428, -6.701, -5.251, -4.119, -3.101, -2.099, -1.099}, + { -33.977, -31.978, -29.979, -27.980, -25.978, -23.986, -21.991, -20.003, -18.009, -16.025, -14.049, -12.084, -10.145, -8.254, -6.462, -4.985, -3.743, -2.702, -1.614, -0.614}, + { -33.872, -31.872, -29.873, -27.874, -25.876, -23.879, -21.883, -19.889, -17.898, -15.911, -13.930, -11.959, -10.008, -8.095, -6.255, -4.687, -3.333, -2.254, -1.244, -0.243}, + { -33.764, -31.764, -29.765, -27.766, -25.768, -23.741, -21.773, -19.778, -17.786, -15.796, -13.812, -11.835, -9.875, -7.945, -6.071, -4.435, -2.972, -1.837, -0.819, 0.183}, + { -33.652, -31.653, -29.653, -27.654, -25.656, -23.658, -21.660, -19.664, -17.670, -15.679, -13.692, -11.711, -9.744, -7.800, -6.016, -4.216, -2.655, -1.508, -0.474, 0.530}, + { -33.537, -31.540, -29.538, -27.539, -25.540, -23.542, -21.544, -19.547, -17.552, -15.559, -13.570, -11.586, -9.613, -7.659, -5.857, -4.019, -2.442, -1.130, -0.065, 0.943}, + { -33.418, -31.540, -29.419, -27.420, -25.421, -23.422, -21.424, -19.427, -17.431, -15.437, -13.445, -11.459, -9.481, -7.519, -5.703, -3.836, -2.191, -1.336, -0.266, 0.742}, + { -33.296, -31.540, -29.296, -27.297, -25.340, -23.287, -21.300, -19.302, -17.306, -15.311, -13.318, -11.329, -9.348, -7.379, -5.552, -3.663, -1.960, -1.234, -0.176, 0.831}, + { -33.169, -31.169, -29.169, -27.170, -25.170, -23.171, -21.173, -19.175, -17.177, -15.182, -13.187, -11.197, -9.212, -7.358, -5.403, -3.565, -2.280, -1.023, 0.045, 1.053}, + { -33.039, -31.039, -29.039, -26.978, -25.040, -23.041, -21.042, -19.044, -17.046, -15.049, -13.054, -11.062, -9.075, -7.217, -5.255, -3.402, -2.096, -0.817, 0.268, 1.279}, + { -32.905, -30.906, -28.886, -26.906, -24.907, -22.915, -20.908, -18.909, -16.911, -14.914, -12.918, -10.925, -8.936, -7.074, -5.107, -3.242, -2.025, -0.599, 0.523, 1.539}, + { -32.769, -30.769, -28.770, -26.770, -24.741, -22.771, -20.772, -18.773, -16.774, -14.776, -12.780, -10.786, -8.795, -6.930, -4.959, -3.083, -1.857, -0.358, 0.758, 0.705}, + { -32.631, -30.631, -28.631, -26.631, -24.631, -22.632, -20.633, -18.634, -16.635, -14.637, -12.640, -10.645, -8.652, -6.786, -4.810, -2.926, -1.688, -0.101, 0.440, -100.000}}; + + int iD, iT, itab; + double log_kunit = log10(kunit); + double log_coolunit = log10(coolunit); + + my_rates->grain_N = malloc(2 * sizeof(int)); + my_rates->grain_D = malloc(ND * sizeof(double)); + my_rates->grain_T = malloc(NT * sizeof(double)); + my_rates->Tgrain = malloc(ND * NT * sizeof(double)); + my_rates->Hgrain = malloc(ND * NT * sizeof(double)); + my_rates->Ograin = malloc(ND * NT * sizeof(double)); + my_rates->Lgrain = malloc(ND * NT * sizeof(double)); + + my_rates->grain_N[0] = ND; + my_rates->grain_N[1] = NT; + my_rates->grain_Size = ND * NT; + for(iD = 0; iD < ND; iD++) + my_rates->grain_D[iD] = D0 + (double)iD * dD; + for(iT = 0; iT < NT; iT++) + my_rates->grain_T[iT] = T0 + (double)iT * dT; + my_rates->grain_dD = dD; + my_rates->grain_dT = dT; + for(iD=0; iDTgrain[itab] = Tgr[iT][iD]; + my_rates->Hgrain[itab] = Hgr[iT][iD] - log_kunit; + my_rates->Ograin[itab] = Ogr[iT][iD]; + my_rates->Lgrain[itab] = Lgr[iT][iD] - log_coolunit; + } + } + + return SUCCESS; +} +#endif diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index e57c1ce8..d0b3374a 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -72,7 +72,112 @@ extern void FORTRAN_NAME(cool_multi_time_g)( long long *metDataSize, double *metCooling, double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, - int *iisrffield, gr_float* isrf_habing); + int *iisrffield, gr_float* isrf_habing +#ifdef GRACKLE_MD + , int *imchem, int *igrgr + , gr_float *DM, gr_float *HDII, gr_float *HeHII + , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 + , gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2 + , gr_float *SiI, gr_float *SiOI, gr_float *SiO2I + , gr_float *CH, gr_float *CH2, gr_float *COII, gr_float *OII + , gr_float *OHII, gr_float *H2OII, gr_float *H3OII, gr_float *O2II + , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe + , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 + , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 + , double *cieY06 + , int *LH2_N, int *LH2_Size + , double *LH2_D, double *LH2_T, double *LH2_H + , double *LH2_dD, double *LH2_dT, double *LH2_dH, double *LH2_L + , int *LHD_N, int *LHD_Size + , double *LHD_D, double *LHD_T, double *LHD_H + , double *LHD_dD, double *LHD_dT, double *LHD_dH, double *LHD_L + , int *LCI_N, int *LCI_Size + , double *LCI_D, double *LCI_T, double *LCI_H + , double *LCI_dD, double *LCI_dT, double *LCI_dH, double *LCI_L + , int *LCII_N, int *LCII_Size + , double *LCII_D, double *LCII_T, double *LCII_H + , double *LCII_dD, double *LCII_dT, double *LCII_dH, double *LCII_L + , int *LOI_N, int *LOI_Size + , double *LOI_D, double *LOI_T, double *LOI_H + , double *LOI_dD, double *LOI_dT, double *LOI_dH, double *LOI_L + , int *LCO_N, int *LCO_Size + , double *LCO_D, double *LCO_T, double *LCO_H + , double *LCO_dD, double *LCO_dT, double *LCO_dH, double *LCO_L + , int *LOH_N, int *LOH_Size + , double *LOH_D, double *LOH_T, double *LOH_H + , double *LOH_dD, double *LOH_dT, double *LOH_dH, double *LOH_L + , int *LH2O_N, int *LH2O_Size + , double *LH2O_D, double *LH2O_T, double *LH2O_H + , double *LH2O_dD, double *LH2O_dT, double *LH2O_dH, double *LH2O_L + , int *alphap_N, int *alphap_Size + , double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT + , double *alphap_Data + , int *grain_N, int *grain_Size + , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT + , double *Tgrain, double *Ograin, double *Lgrain + , int *impop3 + , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl + , double *C30_XSi, double *C30_XS, double *C30_XFe + , double *C30_fC , double *C30_fO, double *C30_fMg, double *C30_fAl + , double *C30_fSi, double *C30_fS, double *C30_fFe + , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 + , double *C30_fFe3O4, double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO + , double *C30_fFeS, double *C30_fAl2O3 + , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 + , double *C30_r0Fe3O4, double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO + , double *C30_r0FeS, double *C30_r0Al2O3 + , double *C30_a0SiM, double *C30_a0FeM, double *C30_a0Mg2SiO4, double *C30_a0MgSiO3 + , double *C30_a0Fe3O4, double *C30_a0AC, double *C30_a0SiO2D, double *C30_a0MgO + , double *C30_a0FeS, double *C30_a0Al2O3 + , double *C30_v0SiM, double *C30_v0FeM, double *C30_v0Mg2SiO4, double *C30_v0MgSiO3 + , double *C30_v0Fe3O4, double *C30_v0AC, double *C30_v0SiO2D, double *C30_v0MgO + , double *C30_v0FeS, double *C30_v0Al2O3 + , int *C30_N, int *C30_Size + , double *C30_D, double *C30_T, double *C30_dD, double *C30_dT + , double *C30_RSiM, double *C30_RFeM, double *C30_RMg2SiO4, double *C30_RMgSiO3 + , double *C30_RFe3O4, double *C30_RAC, double *C30_RSiO2D, double *C30_RMgO + , double *C30_RFeS, double *C30_RAl2O3 + , double *C30_dRSiM, double *C30_dRFeM, double *C30_dRMg2SiO4, double *C30_dRMgSiO3 + , double *C30_dRFe3O4, double *C30_dRAC, double *C30_dRSiO2D, double *C30_dRMgO + , double *C30_dRFeS, double *C30_dRAl2O3 + , double *OC30_SiM, double *OC30_FeM, double *OC30_Mg2SiO4, double *OC30_MgSiO3 + , double *OC30_Fe3O4, double *OC30_AC, double *OC30_SiO2D, double *OC30_MgO + , double *OC30_FeS, double *OC30_Al2O3 + , double *LC30_SiM, double *LC30_FeM, double *LC30_Mg2SiO4, double *LC30_MgSiO3 + , double *LC30_Fe3O4, double *LC30_AC, double *LC30_SiO2D, double *LC30_MgO + , double *LC30_FeS, double *LC30_Al2O3 + , double *F13_XC , double *F13_XO, double *F13_XMg, double *F13_XAl + , double *F13_XSi, double *F13_XS, double *F13_XFe + , double *F13_fC , double *F13_fO, double *F13_fMg, double *F13_fAl + , double *F13_fSi, double *F13_fS, double *F13_fFe + , double *F13_fSiM, double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3 + , double *F13_fFe3O4, double *F13_fAC, double *F13_fSiO2D, double *F13_fMgO + , double *F13_fFeS, double *F13_fAl2O3 + , double *F13_r0SiM, double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3 + , double *F13_r0Fe3O4, double *F13_r0AC, double *F13_r0SiO2D, double *F13_r0MgO + , double *F13_r0FeS, double *F13_r0Al2O3 + , double *F13_a0SiM, double *F13_a0FeM, double *F13_a0Mg2SiO4, double *F13_a0MgSiO3 + , double *F13_a0Fe3O4, double *F13_a0AC, double *F13_a0SiO2D, double *F13_a0MgO + , double *F13_a0FeS, double *F13_a0Al2O3 + , double *F13_v0SiM, double *F13_v0FeM, double *F13_v0Mg2SiO4, double *F13_v0MgSiO3 + , double *F13_v0Fe3O4, double *F13_v0AC, double *F13_v0SiO2D, double *F13_v0MgO + , double *F13_v0FeS, double *F13_v0Al2O3 + , int *F13_N, int *F13_Size + , double *F13_D, double *F13_T, double *F13_dD, double *F13_dT + , double *F13_RSiM, double *F13_RFeM, double *F13_RMg2SiO4, double *F13_RMgSiO3 + , double *F13_RFe3O4, double *F13_RAC, double *F13_RSiO2D, double *F13_RMgO + , double *F13_RFeS, double *F13_RAl2O3 + , double *F13_dRSiM, double *F13_dRFeM, double *F13_dRMg2SiO4, double *F13_dRMgSiO3 + , double *F13_dRFe3O4, double *F13_dRAC, double *F13_dRSiO2D, double *F13_dRMgO + , double *F13_dRFeS, double *F13_dRAl2O3 + , double *OF13_SiM, double *OF13_FeM, double *OF13_Mg2SiO4, double *OF13_MgSiO3 + , double *OF13_Fe3O4, double *OF13_AC, double *OF13_SiO2D, double *OF13_MgO + , double *OF13_FeS, double *OF13_Al2O3 + , double *LF13_SiM, double *LF13_FeM, double *LF13_Mg2SiO4, double *LF13_MgSiO3 + , double *LF13_Fe3O4, double *LF13_AC, double *LF13_SiO2D, double *LF13_MgO + , double *LF13_FeS, double *LF13_Al2O3 +#endif + ); int local_calculate_cooling_time(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -278,7 +383,338 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->volumetric_heating_rate, my_fields->specific_heating_rate, &my_chemistry->use_isrf_field, - my_fields->isrf_habing); + my_fields->isrf_habing +#ifdef GRACKLE_MD + ,&my_chemistry->metal_chemistry + ,&my_chemistry->grain_growth + , my_fields->DM_density + , my_fields->HDII_density + , my_fields->HeHII_density + , my_fields->CI_density + , my_fields->CII_density + , my_fields->CO_density + , my_fields->CO2_density + , my_fields->OI_density + , my_fields->OH_density + , my_fields->H2O_density + , my_fields->O2_density + , my_fields->SiI_density + , my_fields->SiOI_density + , my_fields->SiO2I_density + , my_fields->CH_density + , my_fields->CH2_density + , my_fields->COII_density + , my_fields->OII_density + , my_fields->OHII_density + , my_fields->H2OII_density + , my_fields->H3OII_density + , my_fields->O2II_density + , my_fields->Mg_density + , my_fields->Al_density + , my_fields->S_density + , my_fields->Fe_density + , my_fields->SiM_density + , my_fields->FeM_density + , my_fields->Mg2SiO4_density + , my_fields->MgSiO3_density + , my_fields->Fe3O4_density + , my_fields->AC_density + , my_fields->SiO2D_density + , my_fields->MgO_density + , my_fields->FeS_density + , my_fields->Al2O3_density + , my_rates->cieY06 + , my_rates->LH2_N + ,&my_rates->LH2_Size + , my_rates->LH2_D + , my_rates->LH2_T + , my_rates->LH2_H + ,&my_rates->LH2_dD + ,&my_rates->LH2_dT + ,&my_rates->LH2_dH + , my_rates->LH2_L + , my_rates->LHD_N + ,&my_rates->LHD_Size + , my_rates->LHD_D + , my_rates->LHD_T + , my_rates->LHD_H + ,&my_rates->LHD_dD + ,&my_rates->LHD_dT + ,&my_rates->LHD_dH + , my_rates->LHD_L + , my_rates->LCI_N + ,&my_rates->LCI_Size + , my_rates->LCI_D + , my_rates->LCI_T + , my_rates->LCI_H + ,&my_rates->LCI_dD + ,&my_rates->LCI_dT + ,&my_rates->LCI_dH + , my_rates->LCI_L + , my_rates->LCII_N + ,&my_rates->LCII_Size + , my_rates->LCII_D + , my_rates->LCII_T + , my_rates->LCII_H + ,&my_rates->LCII_dD + ,&my_rates->LCII_dT + ,&my_rates->LCII_dH + , my_rates->LCII_L + , my_rates->LOI_N + ,&my_rates->LOI_Size + , my_rates->LOI_D + , my_rates->LOI_T + , my_rates->LOI_H + ,&my_rates->LOI_dD + ,&my_rates->LOI_dT + ,&my_rates->LOI_dH + , my_rates->LOI_L + , my_rates->LCO_N + ,&my_rates->LCO_Size + , my_rates->LCO_D + , my_rates->LCO_T + , my_rates->LCO_H + ,&my_rates->LCO_dD + ,&my_rates->LCO_dT + ,&my_rates->LCO_dH + , my_rates->LCO_L + , my_rates->LOH_N + ,&my_rates->LOH_Size + , my_rates->LOH_D + , my_rates->LOH_T + , my_rates->LOH_H + ,&my_rates->LOH_dD + ,&my_rates->LOH_dT + ,&my_rates->LOH_dH + , my_rates->LOH_L + , my_rates->LH2O_N + ,&my_rates->LH2O_Size + , my_rates->LH2O_D + , my_rates->LH2O_T + , my_rates->LH2O_H + ,&my_rates->LH2O_dD + ,&my_rates->LH2O_dT + ,&my_rates->LH2O_dH + , my_rates->LH2O_L + , my_rates->alphap_N + ,&my_rates->alphap_Size + , my_rates->alphap_D + , my_rates->alphap_T + ,&my_rates->alphap_dD + ,&my_rates->alphap_dT + , my_rates->alphap_Data + , my_rates->grain_N + ,&my_rates->grain_Size + , my_rates->grain_D + , my_rates->grain_T + ,&my_rates->grain_dD + ,&my_rates->grain_dT + , my_rates->Tgrain + , my_rates->Ograin + , my_rates->Lgrain + ,&my_chemistry->metal_pop3 + ,&my_chemistry->C30_XC + ,&my_chemistry->C30_XO + ,&my_chemistry->C30_XMg + ,&my_chemistry->C30_XAl + ,&my_chemistry->C30_XSi + ,&my_chemistry->C30_XS + ,&my_chemistry->C30_XFe + ,&my_chemistry->C30_fC + ,&my_chemistry->C30_fO + ,&my_chemistry->C30_fMg + ,&my_chemistry->C30_fAl + ,&my_chemistry->C30_fSi + ,&my_chemistry->C30_fS + ,&my_chemistry->C30_fFe + ,&my_chemistry->C30_fSiM + ,&my_chemistry->C30_fFeM + ,&my_chemistry->C30_fMg2SiO4 + ,&my_chemistry->C30_fMgSiO3 + ,&my_chemistry->C30_fFe3O4 + ,&my_chemistry->C30_fAC + ,&my_chemistry->C30_fSiO2D + ,&my_chemistry->C30_fMgO + ,&my_chemistry->C30_fFeS + ,&my_chemistry->C30_fAl2O3 + ,&my_rates->C30_r0SiM + ,&my_rates->C30_r0FeM + ,&my_rates->C30_r0Mg2SiO4 + ,&my_rates->C30_r0MgSiO3 + ,&my_rates->C30_r0Fe3O4 + ,&my_rates->C30_r0AC + ,&my_rates->C30_r0SiO2D + ,&my_rates->C30_r0MgO + ,&my_rates->C30_r0FeS + ,&my_rates->C30_r0Al2O3 + ,&my_rates->C30_a0SiM + ,&my_rates->C30_a0FeM + ,&my_rates->C30_a0Mg2SiO4 + ,&my_rates->C30_a0MgSiO3 + ,&my_rates->C30_a0Fe3O4 + ,&my_rates->C30_a0AC + ,&my_rates->C30_a0SiO2D + ,&my_rates->C30_a0MgO + ,&my_rates->C30_a0FeS + ,&my_rates->C30_a0Al2O3 + ,&my_rates->C30_v0SiM + ,&my_rates->C30_v0FeM + ,&my_rates->C30_v0Mg2SiO4 + ,&my_rates->C30_v0MgSiO3 + ,&my_rates->C30_v0Fe3O4 + ,&my_rates->C30_v0AC + ,&my_rates->C30_v0SiO2D + ,&my_rates->C30_v0MgO + ,&my_rates->C30_v0FeS + ,&my_rates->C30_v0Al2O3 + , my_rates->C30_N + ,&my_rates->C30_Size + , my_rates->C30_D + , my_rates->C30_T + ,&my_rates->C30_dD + ,&my_rates->C30_dT + , my_rates->C30_RSiM + , my_rates->C30_RFeM + , my_rates->C30_RMg2SiO4 + , my_rates->C30_RMgSiO3 + , my_rates->C30_RFe3O4 + , my_rates->C30_RAC + , my_rates->C30_RSiO2D + , my_rates->C30_RMgO + , my_rates->C30_RFeS + , my_rates->C30_RAl2O3 + ,&my_rates->C30_dRSiM + ,&my_rates->C30_dRFeM + ,&my_rates->C30_dRMg2SiO4 + ,&my_rates->C30_dRMgSiO3 + ,&my_rates->C30_dRFe3O4 + ,&my_rates->C30_dRAC + ,&my_rates->C30_dRSiO2D + ,&my_rates->C30_dRMgO + ,&my_rates->C30_dRFeS + ,&my_rates->C30_dRAl2O3 + , my_rates->OC30_SiM + , my_rates->OC30_FeM + , my_rates->OC30_Mg2SiO4 + , my_rates->OC30_MgSiO3 + , my_rates->OC30_Fe3O4 + , my_rates->OC30_AC + , my_rates->OC30_SiO2D + , my_rates->OC30_MgO + , my_rates->OC30_FeS + , my_rates->OC30_Al2O3 + , my_rates->LC30_SiM + , my_rates->LC30_FeM + , my_rates->LC30_Mg2SiO4 + , my_rates->LC30_MgSiO3 + , my_rates->LC30_Fe3O4 + , my_rates->LC30_AC + , my_rates->LC30_SiO2D + , my_rates->LC30_MgO + , my_rates->LC30_FeS + , my_rates->LC30_Al2O3 + ,&my_chemistry->F13_XC + ,&my_chemistry->F13_XO + ,&my_chemistry->F13_XMg + ,&my_chemistry->F13_XAl + ,&my_chemistry->F13_XSi + ,&my_chemistry->F13_XS + ,&my_chemistry->F13_XFe + ,&my_chemistry->F13_fC + ,&my_chemistry->F13_fO + ,&my_chemistry->F13_fMg + ,&my_chemistry->F13_fAl + ,&my_chemistry->F13_fSi + ,&my_chemistry->F13_fS + ,&my_chemistry->F13_fFe + ,&my_chemistry->F13_fSiM + ,&my_chemistry->F13_fFeM + ,&my_chemistry->F13_fMg2SiO4 + ,&my_chemistry->F13_fMgSiO3 + ,&my_chemistry->F13_fFe3O4 + ,&my_chemistry->F13_fAC + ,&my_chemistry->F13_fSiO2D + ,&my_chemistry->F13_fMgO + ,&my_chemistry->F13_fFeS + ,&my_chemistry->F13_fAl2O3 + ,&my_rates->F13_r0SiM + ,&my_rates->F13_r0FeM + ,&my_rates->F13_r0Mg2SiO4 + ,&my_rates->F13_r0MgSiO3 + ,&my_rates->F13_r0Fe3O4 + ,&my_rates->F13_r0AC + ,&my_rates->F13_r0SiO2D + ,&my_rates->F13_r0MgO + ,&my_rates->F13_r0FeS + ,&my_rates->F13_r0Al2O3 + ,&my_rates->F13_a0SiM + ,&my_rates->F13_a0FeM + ,&my_rates->F13_a0Mg2SiO4 + ,&my_rates->F13_a0MgSiO3 + ,&my_rates->F13_a0Fe3O4 + ,&my_rates->F13_a0AC + ,&my_rates->F13_a0SiO2D + ,&my_rates->F13_a0MgO + ,&my_rates->F13_a0FeS + ,&my_rates->F13_a0Al2O3 + ,&my_rates->F13_v0SiM + ,&my_rates->F13_v0FeM + ,&my_rates->F13_v0Mg2SiO4 + ,&my_rates->F13_v0MgSiO3 + ,&my_rates->F13_v0Fe3O4 + ,&my_rates->F13_v0AC + ,&my_rates->F13_v0SiO2D + ,&my_rates->F13_v0MgO + ,&my_rates->F13_v0FeS + ,&my_rates->F13_v0Al2O3 + , my_rates->F13_N + ,&my_rates->F13_Size + , my_rates->F13_D + , my_rates->F13_T + ,&my_rates->F13_dD + ,&my_rates->F13_dT + , my_rates->F13_RSiM + , my_rates->F13_RFeM + , my_rates->F13_RMg2SiO4 + , my_rates->F13_RMgSiO3 + , my_rates->F13_RFe3O4 + , my_rates->F13_RAC + , my_rates->F13_RSiO2D + , my_rates->F13_RMgO + , my_rates->F13_RFeS + , my_rates->F13_RAl2O3 + ,&my_rates->F13_dRSiM + ,&my_rates->F13_dRFeM + ,&my_rates->F13_dRMg2SiO4 + ,&my_rates->F13_dRMgSiO3 + ,&my_rates->F13_dRFe3O4 + ,&my_rates->F13_dRAC + ,&my_rates->F13_dRSiO2D + ,&my_rates->F13_dRMgO + ,&my_rates->F13_dRFeS + ,&my_rates->F13_dRAl2O3 + , my_rates->OF13_SiM + , my_rates->OF13_FeM + , my_rates->OF13_Mg2SiO4 + , my_rates->OF13_MgSiO3 + , my_rates->OF13_Fe3O4 + , my_rates->OF13_AC + , my_rates->OF13_SiO2D + , my_rates->OF13_MgO + , my_rates->OF13_FeS + , my_rates->OF13_Al2O3 + , my_rates->LF13_SiM + , my_rates->LF13_FeM + , my_rates->LF13_Mg2SiO4 + , my_rates->LF13_MgSiO3 + , my_rates->LF13_Fe3O4 + , my_rates->LF13_AC + , my_rates->LF13_SiO2D + , my_rates->LF13_MgO + , my_rates->LF13_FeS + , my_rates->LF13_Al2O3 +#endif + ); return SUCCESS; } @@ -294,6 +730,17 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *cooling_time, gr_float *RT_heating_rate, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) @@ -320,6 +767,44 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; +#ifdef GRACKLE_MD + my_fields.DM_density = DM_density; + my_fields.HDII_density = HDII_density; + my_fields.HeHII_density = HeHII_density; + my_fields.CI_density = CI_density; + my_fields.CII_density = CII_density; + my_fields.CO_density = CO_density; + my_fields.CO2_density = CO2_density; + my_fields.OI_density = OI_density; + my_fields.OH_density = OH_density; + my_fields.H2O_density = H2O_density; + my_fields.O2_density = O2_density; + my_fields.SiI_density = SiI_density; + my_fields.SiOI_density = SiOI_density; + my_fields.SiO2I_density = SiO2I_density; + my_fields.CH_density = CH_density; + my_fields.CH2_density = CH2_density; + my_fields.COII_density = COII_density; + my_fields.OII_density = OII_density; + my_fields.OHII_density = OHII_density; + my_fields.H2OII_density = H2OII_density; + my_fields.H3OII_density = H3OII_density; + my_fields.O2II_density = O2II_density; + my_fields.Mg_density = Mg_density; + my_fields.Al_density = Al_density; + my_fields.S_density = S_density; + my_fields.Fe_density = Fe_density; + my_fields.SiM_density = SiM_density; + my_fields.FeM_density = FeM_density; + my_fields.Mg2SiO4_density = Mg2SiO4_density; + my_fields.MgSiO3_density = MgSiO3_density; + my_fields.Fe3O4_density = Fe3O4_density; + my_fields.AC_density = AC_density; + my_fields.SiO2D_density = SiO2D_density; + my_fields.MgO_density = MgO_density; + my_fields.FeS_density = FeS_density; + my_fields.Al2O3_density = Al2O3_density; +#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; diff --git a/src/clib/calculate_gamma.c b/src/clib/calculate_gamma.c index 64efa95e..5834db0d 100644 --- a/src/clib/calculate_gamma.c +++ b/src/clib/calculate_gamma.c @@ -117,6 +117,17 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *my_gamma) { @@ -139,6 +150,44 @@ int _calculate_gamma(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; +#ifdef GRACKLE_MD + my_fields.DM_density = DM_density; + my_fields.HDII_density = HDII_density; + my_fields.HeHII_density = HeHII_density; + my_fields.CI_density = CI_density; + my_fields.CII_density = CII_density; + my_fields.CO_density = CO_density; + my_fields.CO2_density = CO2_density; + my_fields.OI_density = OI_density; + my_fields.OH_density = OH_density; + my_fields.H2O_density = H2O_density; + my_fields.O2_density = O2_density; + my_fields.SiI_density = SiI_density; + my_fields.SiOI_density = SiOI_density; + my_fields.SiO2I_density = SiO2I_density; + my_fields.CH_density = CH_density; + my_fields.CH2_density = CH2_density; + my_fields.COII_density = COII_density; + my_fields.OII_density = OII_density; + my_fields.OHII_density = OHII_density; + my_fields.H2OII_density = H2OII_density; + my_fields.H3OII_density = H3OII_density; + my_fields.O2II_density = O2II_density; + my_fields.Mg_density = Mg_density; + my_fields.Al_density = Al_density; + my_fields.S_density = S_density; + my_fields.Fe_density = Fe_density; + my_fields.SiM_density = SiM_density; + my_fields.FeM_density = FeM_density; + my_fields.Mg2SiO4_density = Mg2SiO4_density; + my_fields.MgSiO3_density = MgSiO3_density; + my_fields.Fe3O4_density = Fe3O4_density; + my_fields.AC_density = AC_density; + my_fields.SiO2D_density = SiO2D_density; + my_fields.MgO_density = MgO_density; + my_fields.FeS_density = FeS_density; + my_fields.Al2O3_density = Al2O3_density; +#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/calculate_pressure.c b/src/clib/calculate_pressure.c index 6ce6dfe7..2a7eb438 100644 --- a/src/clib/calculate_pressure.c +++ b/src/clib/calculate_pressure.c @@ -118,6 +118,17 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *pressure) { @@ -140,6 +151,44 @@ int _calculate_pressure(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; +#ifdef GRACKLE_MD + my_fields.DM_density = DM_density; + my_fields.HDII_density = HDII_density; + my_fields.HeHII_density = HeHII_density; + my_fields.CI_density = CI_density; + my_fields.CII_density = CII_density; + my_fields.CO_density = CO_density; + my_fields.CO2_density = CO2_density; + my_fields.OI_density = OI_density; + my_fields.OH_density = OH_density; + my_fields.H2O_density = H2O_density; + my_fields.O2_density = O2_density; + my_fields.SiI_density = SiI_density; + my_fields.SiOI_density = SiOI_density; + my_fields.SiO2I_density = SiO2I_density; + my_fields.CH_density = CH_density; + my_fields.CH2_density = CH2_density; + my_fields.COII_density = COII_density; + my_fields.OII_density = OII_density; + my_fields.OHII_density = OHII_density; + my_fields.H2OII_density = H2OII_density; + my_fields.H3OII_density = H3OII_density; + my_fields.O2II_density = O2II_density; + my_fields.Mg_density = Mg_density; + my_fields.Al_density = Al_density; + my_fields.S_density = S_density; + my_fields.Fe_density = Fe_density; + my_fields.SiM_density = SiM_density; + my_fields.FeM_density = FeM_density; + my_fields.Mg2SiO4_density = Mg2SiO4_density; + my_fields.MgSiO3_density = MgSiO3_density; + my_fields.Fe3O4_density = Fe3O4_density; + my_fields.AC_density = AC_density; + my_fields.SiO2D_density = SiO2D_density; + my_fields.MgO_density = MgO_density; + my_fields.FeS_density = FeS_density; + my_fields.Al2O3_density = Al2O3_density; +#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/calculate_temperature.c b/src/clib/calculate_temperature.c index 0a369e97..c491a851 100644 --- a/src/clib/calculate_temperature.c +++ b/src/clib/calculate_temperature.c @@ -225,6 +225,17 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *temperature) { @@ -247,6 +258,44 @@ int _calculate_temperature(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; +#ifdef GRACKLE_MD + my_fields.DM_density = DM_density; + my_fields.HDII_density = HDII_density; + my_fields.HeHII_density = HeHII_density; + my_fields.CI_density = CI_density; + my_fields.CII_density = CII_density; + my_fields.CO_density = CO_density; + my_fields.CO2_density = CO2_density; + my_fields.OI_density = OI_density; + my_fields.OH_density = OH_density; + my_fields.H2O_density = H2O_density; + my_fields.O2_density = O2_density; + my_fields.SiI_density = SiI_density; + my_fields.SiOI_density = SiOI_density; + my_fields.SiO2I_density = SiO2I_density; + my_fields.CH_density = CH_density; + my_fields.CH2_density = CH2_density; + my_fields.COII_density = COII_density; + my_fields.OII_density = OII_density; + my_fields.OHII_density = OHII_density; + my_fields.H2OII_density = H2OII_density; + my_fields.H3OII_density = H3OII_density; + my_fields.O2II_density = O2II_density; + my_fields.Mg_density = Mg_density; + my_fields.Al_density = Al_density; + my_fields.S_density = S_density; + my_fields.Fe_density = Fe_density; + my_fields.SiM_density = SiM_density; + my_fields.FeM_density = FeM_density; + my_fields.Mg2SiO4_density = Mg2SiO4_density; + my_fields.MgSiO3_density = MgSiO3_density; + my_fields.Fe3O4_density = Fe3O4_density; + my_fields.AC_density = AC_density; + my_fields.SiO2D_density = SiO2D_density; + my_fields.MgO_density = MgO_density; + my_fields.FeS_density = FeS_density; + my_fields.Al2O3_density = Al2O3_density; +#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 53c4ab79..249c0664 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1,5 +1,6 @@ #include "phys_const.def" +!!#define CHEM_DEBUG !======================================================================= !///////////////////// SUBROUTINE COOL1D_MULTI_G \\\\\\\\\\\\\\\\\\\\\ @@ -43,7 +44,112 @@ subroutine cool1d_multi_g( & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing, - & itmask) + & itmask +#ifdef GRACKLE_MD + & , imchem, igrgr + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 +#endif + & ) ! SOLVE RADIATIVE COOLING/HEATING EQUATIONS ! @@ -76,6 +182,9 @@ subroutine cool1d_multi_g( & imetal, igammah, ih2optical, iciecool, clnew, & iVheat, iMheat, iradtrans, iradshield, & iisrffield +#ifdef GRACKLE_MD + & ,imchem, igrgr +#endif real*8 aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, @@ -86,6 +195,21 @@ subroutine cool1d_multi_g( & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), +#ifdef GRACKLE_MD + & DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn), +#endif & metal(in,jn,kn), dust(in,jn,kn), & Vheat(in,jn,kn), Mheat(in,jn,kn), & photogamma(in,jn,kn), isrf_habing(in,jn,kn) @@ -157,10 +281,153 @@ subroutine cool1d_multi_g( & gaHI(in), gaH2(in), gaHe(in), gaHp(in), gael(in), & h2lte(in), galdl(in), gasgr(in), gasgr_tdust(in), & regr(in), myisrf(in) - +#ifdef GRACKLE_MD + integer iden, item, itab + real*8 cieY06a(nratec), cieY06(in) + integer LH2_N(3), LH2_Size + real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) + & , LH2_dD, LH2_dT, LH2_dH, LH2_L(LH2_Size) + integer LHD_N(3), LHD_Size + real*8 LHD_D(LHD_N(1)), LHD_T(LHD_N(2)), LHD_H(LHD_N(3)) + & , LHD_dD, LHD_dT, LHD_dH, LHD_L(LHD_Size) + integer LCI_N(3), LCI_Size + real*8 LCI_D(LCI_N(1)), LCI_T(LCI_N(2)), LCI_H(LCI_N(3)) + & , LCI_dD, LCI_dT, LCI_dH, LCI_L(LCI_Size) + integer LCII_N(3), LCII_Size + real*8 LCII_D(LCII_N(1)), LCII_T(LCII_N(2)), LCII_H(LCII_N(3)) + & , LCII_dD, LCII_dT, LCII_dH, LCII_L(LCII_Size) + integer LOI_N(3), LOI_Size + real*8 LOI_D(LOI_N(1)), LOI_T(LOI_N(2)), LOI_H(LOI_N(3)) + & , LOI_dD, LOI_dT, LOI_dH, LOI_L(LOI_Size) + integer LCO_N(3), LCO_Size + real*8 LCO_D(LCO_N(1)), LCO_T(LCO_N(2)), LCO_H(LCO_N(3)) + & , LCO_dD, LCO_dT, LCO_dH, LCO_L(LCO_Size) + integer LOH_N(3), LOH_Size + real*8 LOH_D(LOH_N(1)), LOH_T(LOH_N(2)), LOH_H(LOH_N(3)) + & , LOH_dD, LOH_dT, LOH_dH, LOH_L(LOH_Size) + integer LH2O_N(3), LH2O_Size + real*8 LH2O_D(LH2O_N(1)), LH2O_T(LH2O_N(2)), LH2O_H(LH2O_N(3)) + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L(LH2O_Size) + integer alphap_N(2), alphap_Size + real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) + & , alphap_dD, alphap_dT + & , alphap_Data(alphap_Size) + integer grain_N(2), grain_Size + real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) + & , grain_dD, grain_dT, Tgrain(grain_Size) + & , Ograin(grain_Size), Lgrain(grain_Size) + integer impop3 + real*8 C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + real*8 C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + integer C30_N(3), C30_Size + real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT + real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) + & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) + & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) + & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) + & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) + real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) + & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) + & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) + & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) + & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) + real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) + & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) + & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) + & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) + & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) + real*8 F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + real*8 F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + integer F13_N(3), F13_Size + real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT + real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) + & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) + & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) + & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) + & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) + real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) + & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) + & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) + & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) + & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) + real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) + & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) + & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) + & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) + & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) + real*8 logdom, logT(in), logTcmb(in), logrho(in) + & , logH(in), logH2I(in), logHDI(in) + & , logH2(in), logCI(in), logCII(in), logOI(in) + & , logCO(in), logOH(in), logH2O(in) + real*8 logdvdr(in), lognhat + real*8 log_Linv, log_Ginv, L, G + real*8 LH2(in), LCIE(in), LHD(in) + & , LCI(in), LCII(in), LOI(in) + & , LCO(in), LOH(in), LH2O(in) + real*8 Ldst(in), alpha(in), alphad(in) + real*8 lshield_con(in), tau_con(in) + real*8 log_a, log_L, log_G + real*8 LC30(in), GC30(in), OC30(in) + real*8 LF13(in), GF13(in), OF13(in) +! grain growth + real*8 FC30_SiM(in), FC30_FeM(in), FC30_Mg2SiO4(in) + & , FC30_MgSiO3(in), FC30_Fe3O4(in), FC30_AC(in) + & , FC30_SiO2D(in), FC30_MgO(in), FC30_FeS(in) + & , FC30_Al2O3(in) + real*8 FF13_SiM(in), FF13_FeM(in), FF13_Mg2SiO4(in) + & , FF13_MgSiO3(in), FF13_Fe3O4(in), FF13_AC(in) + & , FF13_SiO2D(in), FF13_MgO(in), FF13_FeS(in) + & , FF13_Al2O3(in) +#endif ! Iteration mask logical itmask(in), anydust, interp +#ifdef GRACKLE_MD + logical itmask_line(in), itmask_tmp(in) +#endif +#ifdef CALCULATE_TGAS_SELF_CONSISTENTLY + integer iter_tgas + real*8 tgas_err, tgas0 +#endif /* NOT important */ +#ifdef CHEM_DEBUG + integer, parameter :: iref = 1 + integer, parameter :: jref = 1 + integer, parameter :: kref = 1 +#endif !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -297,6 +564,13 @@ subroutine cool1d_multi_g( nother = (HeI(i,j,k) + HeII(i,j,k) + & HeIII(i,j,k))/4._DKIND + & HI(i,j,k) + HII(i,j,k) + de(i,j,k) +#ifdef CALCULATE_TGAS_SELF_CONSISTENTLY + iter_tgas = 0 + tgas_err = huge8 + do while ((iter_tgas .lt. 100) + & .and.(tgas_err .gt. 1.d-3)) + tgas0 = tgas(i) +#endif if (nH2/nother .gt. 1.0e-3_DKIND) then x = 6100._DKIND/tgas(i) ! not quite self-consistent if (x .gt. 10._DKIND) then @@ -310,8 +584,16 @@ subroutine cool1d_multi_g( endif gamma2 = 1._DKIND + (nH2 + nother)/ & (nH2*gamma2 + nother/(gamma-1._DKIND)) +#ifdef CALCULATE_TGAS_SELF_CONSISTENTLY + tgas(i) = max((gamma2 - 1._DKIND)*mmw(i)*e(i,j,k)*utem + & , temstart) + tgas_err = dabs(tgas0 - tgas(i)) / tgas0 + iter_tgas = iter_tgas + 1 + end do +#else tgas(i) = tgas(i) * (gamma2 - 1._DKIND)/ & (gamma - 1._DKIND) +#endif end if enddo endif @@ -344,6 +626,47 @@ subroutine cool1d_multi_g( enddo endif +#ifdef GRACKLE_MD + +! Compute log densities + + logdom = log10(dom) + do i = is+1, ie+1 + if ( itmask(i) ) then + logT(i) = log10(tgas(i)) + if(icmbTfloor .eq. 1) + & logTcmb(i) = log10(comp2) + logrho(i) = log10(d(i,j,k) * dom*mh) + if( ispecies .gt. 0) then + logH(i) = log10(HI(i,j,k) * dom) + logH2(i) = log10(HI(i,j,k) * dom) + endif + if( ispecies .gt. 1 ) then + logH2(i) = log10((HI(i,j,k) + H2I(i,j,k) / 2.d0) * dom) + logH2I(i) = log10(H2I(i,j,k) * dom / 2.d0) + endif + if( ispecies .gt. 2) then + logHDI(i) = log10(HDI(i,j,k) * dom / 3.d0) + endif + if( imcool .eq. 1 ) then + if( imchem .eq. 1 ) then + logCI(i) = log10(CI (i,j,k) * dom / 12.d0) + logCII(i) = log10(CII(i,j,k) * dom / 12.d0) + logOI(i) = log10(OI (i,j,k) * dom / 16.d0) + logCO(i) = log10(CO (i,j,k) * dom / 28.d0) + logOH(i) = log10(OH (i,j,k) * dom / 17.d0) + logH2O(i) = log10(H2O(i,j,k) * dom / 18.d0) + endif + endif + logdvdr(i) = -8.79947961814d0 + 0.5d0 * logrho(i) ! km/s / cm + lshield_con(i) = + & sqrt((gamma * pi_val * kboltz * tgas(i)) / + & (GravConst * mmw(i)*mh * d(i,j,k)*dom*mh)) + + endif + enddo +#endif + do i = is+1, ie+1 if ( itmask(i) ) then @@ -412,7 +735,6 @@ subroutine cool1d_multi_g( enddo ! Compute the cooling function - do i = is+1, ie+1 if ( itmask(i) ) then edot(i) = ( @@ -444,6 +766,12 @@ subroutine cool1d_multi_g( & ) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'pri', tgas(i), edot(i) +#endif + +#ifdef UNUSED if (edot(i) .ne. edot(i)) then #ifdef _OPENMP !$omp critical @@ -456,15 +784,54 @@ subroutine cool1d_multi_g( !$omp end critical #endif endif - +#endif + end if enddo endif - + ! --- H2 cooling --- if (ispecies .gt. 1) then +#define USE_CHIAKI_WISE2019 +#if defined(GRACKLE_MD) && defined(USE_CHIAKI_WISE2019) + + do i = is+1, ie+1 + if ( itmask(i) ) then + + if (logH2I(i) .gt. - 5.d0) then + lognhat = logH2I(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LH2_N), + & LH2_D, LH2_dD, LH2_T, LH2_dT, LH2_H, LH2_dH, + & int8(LH2_Size), LH2_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LH2_N), + & LH2_D, LH2_dD, LH2_T, LH2_dT, LH2_H, LH2_dH, + & int8(LH2_Size), LH2_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LH2(i) = - (L - G) / dom * H2I(i,j,k)/2.d0 + if (LH2(i) .ne. LH2(i)) LH2(i) = 0.d0 + edot(i) = edot(i) + LH2(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'H2 ', logH2I(i), logdvdr(i), logT(i), logH(i) + & , L * coolunit +#endif + endif + + endif + enddo +#else /* USE_CHIAKI_WISE2019 */ #define USE_GLOVER_ABEL2008 #ifdef USE_GLOVER_ABEL2008 @@ -622,6 +989,8 @@ subroutine cool1d_multi_g( #endif /* USE_GALLI_PALLA1999 */ #endif /* USE_GLOVER_ABEL2008 */ +#endif /* USE_CHIAKI_WISE2019 */ + c CIE c cooling from H2-H2 and He-H2 collisional induced emission comes C with its own radiative transfer correction as discussed in @@ -640,8 +1009,20 @@ subroutine cool1d_multi_g( tau = max(tau, 1.e-5_DKIND) ciefudge = ciefudge*min((1.-exp(-tau))/tau,1._DKIND) c ciefudge, which is applied to the continuum, is applied to edot +#define USE_YOSHIDA06 +#if defined(GRACKLE_MD) && defined(USE_YOSHIDA06) + cieY06(i) = cieY06a(indixe(i)) + tdef(i) + & *(cieY06a(indixe(i)+1) - cieY06a(indixe(i))) + LCIE(i) = - cieY06(i) * (H2I(i,j,k)/2.d0)**2 + edot(i) = edot(i) + LCIE(i) +#else edot(i) = ciefudge*(edot(i) - & H2I(i,j,k)*(d(i,j,k)*cieco(i))) +#endif /* USE_YOSHIDA06 */ +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'CIE', LCIE(i), edot(i) +#endif endif endif enddo @@ -652,6 +1033,42 @@ subroutine cool1d_multi_g( ! --- Cooling from HD --- if (ispecies .gt. 2) then +#define USE_CHIAKI_WISE2019 +#if defined(GRACKLE_MD) && defined(USE_CHIAKI_WISE2019) + do i = is+1, ie+1 + if ( itmask(i) ) then + + if (logHDI(i) .gt. - 9.5d0) then + lognhat = logHDI(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LHD_N), + & LHD_D, LHD_dD, LHD_T, LHD_dT, LHD_H, LHD_dH, + & int8(LHD_Size), LHD_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LHD_N), + & LHD_D, LHD_dD, LHD_T, LHD_dT, LHD_H, LHD_dH, + & int8(LHD_Size), LHD_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LHD(i) = - (L - G) / dom * HDI(i,j,k)/3.d0 + if (LHD(i) .ne. LHD(i)) LHD(i) = 0.d0 + edot(i) = edot(i) + LHD(i) !!!! CAUTION !!!! +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'HD ', LHD(i), edot(i) +#endif + endif + + endif + enddo +#else do i = is+1, ie+1 if ( itmask(i) ) then c CMB cooling floor @@ -678,10 +1095,11 @@ subroutine cool1d_multi_g( hdlte1 = hdlte(i)/(HI(i,j,k)*dom) hdlow1 = max(hdlow(i), tiny) edot(i) = edot(i) - HDI(i,j,k)* - . (hdlte(i)/(1._DKIND + hdlte1/hdlow1)) / + & (hdlte(i)/(1._DKIND + hdlte1/hdlow1)) / & (3._DKIND*dom) end if enddo +#endif /* USE_CHIAKI_WISE2019 */ endif ! Calculate dust to gas ratio @@ -720,10 +1138,88 @@ subroutine cool1d_multi_g( endif endif +#ifdef GRACKLE_MD + +! Compute grain size increment + + if (anydust) then + if (impop3 .gt. 0) then + + do i = is+1, ie+1 + if ( itmask(i) ) then !! TEMPO !! + metal_C30(i,j,k) = 1.0_DKIND * metal(i,j,k) + metal_F13(i,j,k) = 0.0_DKIND * metal(i,j,k) + endif + enddo + + call calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , metal, metal_C30, metal_F13 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & ) + + endif + endif +#endif + ! --- Gas to grain heat transfer --- if (anydust) then +#ifdef GRACKLE_MD + if ( impop3 .eq. 0 ) then + do i = is+1, ie+1 + if ( itmask(i) ) then + + call interpolate_2D_g( + & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, + & grain_T, grain_dT, int8(grain_Size), + & Tgrain, tdust(i)) + + endif + enddo + endif +#else ! Look up gas/grain heat transfer rates do i = is+1, ie+1 @@ -738,8 +1234,161 @@ subroutine cool1d_multi_g( call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, & gamma_isrfa, myisrf, itmask, comp2, in, is, ie, j, k) +#endif + +! Calculate dust cooling rate + +#ifdef GRACKLE_MD + if ( impop3 .eq. 0 ) then + + do i = is+1, ie+1 + if ( itmask(i) ) then + + call interpolate_2D_g( + & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, + & grain_T, grain_dT, int8(grain_Size), + & Lgrain, log_L) + Ldst(i) = 1.d1**(log_L) + + if (icmbTfloor .eq. 1) then + call interpolate_2D_g( + & logrho(i), logTcmb(i), int8(grain_N), grain_D, grain_dD, + & grain_T, grain_dT, int8(grain_Size), + & Lgrain, log_G) + Ldst(i) = Ldst(i) - 1.d1**(log_G) + endif + + Ldst(i) = - Ldst(i) / (dom * dom) + & * metal(i,j,k)/(0.02d0*d(i,j,k)) + + endif + enddo + + else !! impop3 + + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , LC30 + & ) + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 + & , LF13 + & ) + + if (icmbTfloor .eq. 1) then + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logTcmb + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , GC30 + & ) + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logTcmb + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 + & , GF13 + & ) + do i = is+1, ie+1 + if ( itmask(i) ) then + LC30(i) = LC30(i) - GC30(i) + LF13(i) = LF13(i) - GF13(i) + endif + enddo + endif + + do i = is+1, ie+1 + if ( itmask(i) ) then + Ldst(i) = - (LC30(i) * metal_C30(i,j,k) + & + LF13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / (dom * dom) + endif + enddo + + endif !! impop3 -! Calculate cooling rate + do i = is+1, ie+1 + if ( itmask(i) ) then + edot(i) = edot(i) + Ldst(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'dst', Ldst(i), edot(i) +#endif + endif + enddo + +#else do i = is+1, ie+1 if ( itmask(i) ) then @@ -749,8 +1398,111 @@ subroutine cool1d_multi_g( endif enddo +#endif endif +#ifdef GRACKLE_MD + +! Compute continuum opacity + + do i = is+1, ie+1 + if ( itmask(i) ) then + + call interpolate_2D_g( + & logrho(i), logT(i), int8(alphap_N), alphap_D, alphap_dD, + & alphap_T, alphap_dT, int8(alphap_Size), + & alphap_Data, log_a) + alpha(i) = 1.d1**log_a + + endif + enddo + + if (anydust) then + + if ( impop3 .eq. 0 ) then + + do i = is+1, ie+1 + if ( itmask(i) ) then + + call interpolate_2D_g( + & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, + & grain_T, grain_dT, int8(grain_Size), + & Ograin, log_a) + + alpha(i) = alpha(i) + 1.d1**log_a + & *metal(i,j,k)/(0.02d0*d(i,j,k)) + + endif + enddo + + else !! impop3 + + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , OC30 + & ) + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , OF13 + & ) + + do i = is+1, ie+1 + if ( itmask(i) ) then + alpha(i) = alpha(i) + (OC30(i) * metal_C30(i,j,k) + & + OF13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) + endif + enddo + + endif !! impop3 + + endif !! anydust + + do i = is+1, ie+1 + if ( itmask(i) ) then + tau_con(i) = alpha(i) * lshield_con(i) + endif + enddo +#endif + ! --- Compute (external) radiative heating terms --- ! Photoionization heating @@ -764,6 +1516,10 @@ subroutine cool1d_multi_g( & + piHeI *HeI (i,j,k)*0.25_DKIND ! pi of HeI & + piHeII*HeII(i,j,k)*0.25_DKIND ! pi of HeII & )/dom +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'rs ', piHI, edot(i) +#endif end if enddo @@ -796,6 +1552,10 @@ subroutine cool1d_multi_g( & + piHeI * HeI(i,j,k)*0.25_DKIND & + piHeII*HeII(i,j,k)*0.25_DKIND & )/dom +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'ss ', piHI, edot(i) +#endif endif enddo @@ -849,6 +1609,10 @@ subroutine cool1d_multi_g( & + piHeI * HeI(i,j,k)*0.25_DKIND* fSShHeI & + piHeII*HeII(i,j,k)*0.25_DKIND & )/dom +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'rad', piHI, edot(i) +#endif endif enddo @@ -901,6 +1665,10 @@ subroutine cool1d_multi_g( & piHi * HI (i,j,k)* fSShHI & + piHeI * HeI(i,j,k)* fSShHeI & )/dom +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'ss2', piHI, edot(i) +#endif ! ! Ignoring HeII heating (HeII heating rate -> 0) ! @@ -925,6 +1693,10 @@ subroutine cool1d_multi_g( & priPar1, priPar2, priPar3, & priDataSize, priCooling, priHeating, & itmask) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'clo', ispecies, edot(i) +#endif ! Calculate electron density from mean molecular weight @@ -995,6 +1767,10 @@ subroutine cool1d_multi_g( if (itmask(i)) then edot(i) = edot(i) + gammaha_eff(i) * rhoH(i) * & dom_inv * dust2gas(i) / fgr +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'gmh', gammaha_eff(i), edot(i) +#endif endif enddo endif @@ -1016,6 +1792,10 @@ subroutine cool1d_multi_g( edot(i) = edot(i) - & regr(i) * (myisrf(i)*dom_inv / myde(i))**grbeta * & myde(i) * rhoH(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'erd', regr(i), edot(i) +#endif endif enddo @@ -1036,6 +1816,10 @@ subroutine cool1d_multi_g( & - comp_xraya * (tgas(i) - comp_temp) * myde(i)*dom_inv +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'com', comp1, edot(i) +#endif endif enddo @@ -1046,7 +1830,12 @@ subroutine cool1d_multi_g( if (itmask(i)) then edot(i) = edot(i) + real(ipiht, DKIND) * photogamma(i,j,k) & / coolunit * HI(i,j,k) / dom +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'pg ', photogamma(i,j,k), edot(i) +#endif +#ifdef UNUSED if (edot(i) .ne. edot(i)) then #ifdef _OPENMP !$omp critical @@ -1058,6 +1847,7 @@ subroutine cool1d_multi_g( !$omp end critical #endif endif +#endif endif enddo @@ -1066,6 +1856,115 @@ subroutine cool1d_multi_g( ! --- Cloudy metal cooling and heating --- if (imcool .eq. 1) then +#ifdef GRACKLE_MD + if (imchem .eq. 1) then + +! --- C/O fine-structure, metal molecular rotational cooling for low temperatures --- + + itmask_tmp = itmask + itmask_line = itmask + do i = is+1, ie+1 + if ( tgas(i) .lt. 3.d3 ) then + itmask(i) = .false. + else + itmask_line(i) = .false. + endif + enddo + + do i = is+1, ie+1 + if ( itmask_line(i) ) then + +! C/O fine-structure cooling + + if (logCI(i) .gt. - 8.d0) then + lognhat = logCI(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LCI_N), + & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, + & int8(LCI_Size), LCI_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LCI_N), + & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, + & int8(LCI_Size), LCI_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LCI(i) = - (L - G) / dom * CI(i,j,k)/12.d0 + if (LCI(i) .ne. LCI(i)) LCI(i) = 0.d0 + edot(i) = edot(i) + LCI(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'CI ', LCI(i), edot(i) +#endif + endif + + if (logCII(i) .gt. - 8.d0) then + lognhat = logCII(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LCII_N), + & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, + & int8(LCII_Size), LCII_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LCII_N), + & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, + & int8(LCII_Size), LCII_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LCII(i) = - (L - G) / dom * CII(i,j,k)/12.d0 + if (LCII(i) .ne. LCII(i)) LCII(i) = 0.d0 + edot(i) = edot(i) + LCII(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'CII', LCII(i), edot(i) +#endif + endif + + if (logOI(i) .gt. - 8.d0) then + lognhat = logOI(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LOI_N), + & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, + & int8(LOI_Size), LOI_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LOI_N), + & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, + & int8(LOI_Size), LOI_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LOI(i) = - (L - G) / dom * OI(i,j,k)/16.d0 + if (LOI(i) .ne. LOI(i)) LOI(i) = 0.d0 + edot(i) = edot(i) + LOI(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'OI ', LOI(i), edot(i) +#endif + endif + + endif + enddo + + endif ! imchem +#endif if (clnew .eq. 1) then @@ -1093,8 +1992,127 @@ subroutine cool1d_multi_g( endif +#ifdef GRACKLE_MD + if (imchem .eq. 1) then + + itmask = itmask_tmp + + + do i = is+1, ie+1 + if ( itmask(i) ) then + +! metal molecules rotational cooling + + if (logCO(i) .gt. - 8.d0) then + lognhat = logCO(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH2(i), int8(LCO_N), + & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, + & int8(LCO_Size), LCO_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH2(i), int8(LCO_N), + & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, + & int8(LCO_Size), LCO_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LCO(i) = - (L - G) / dom * CO(i,j,k)/28.d0 + if (LCO(i) .ne. LCO(i)) LCO(i) = 0.d0 + edot(i) = edot(i) + LCO(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'CO ', LCO(i), edot(i) +#endif + endif + + if (logOH(i) .gt. - 13.d0) then + lognhat = logOH(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH2(i), int8(LOH_N), + & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, + & int8(LOH_Size), LOH_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH2(i), int8(LOH_N), + & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, + & int8(LOH_Size), LOH_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LOH(i) = - (L - G) / dom * OH(i,j,k)/17.d0 + if (LOH(i) .ne. LOH(i)) LOH(i) = 0.d0 + edot(i) = edot(i) + LOH(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'OH ', LOH(i), edot(i) +#endif + endif + + if (logH2O(i) .gt. - 8.d0) then + lognhat = logH2O(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH2(i), int8(LH2O_N), + & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, + & int8(LH2O_Size), LH2O_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH2(i), int8(LH2O_N), + & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, + & int8(LH2O_Size), LH2O_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LH2O(i) = - (L - G) / dom * H2O(i,j,k)/18.d0 + if (LH2O(i) .ne. LH2O(i)) LH2O(i) = 0.d0 + edot(i) = edot(i) + LH2O(i) +#ifdef CHEM_DEBUG + if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) + & write(*,*) 'H2O', LH2O(i), edot(i) +#endif endif + endif + enddo + + endif ! imchem + +#endif + endif ! imcool + +#ifdef GRACKLE_MD + +! Continuum opacity + + do i = is+1, ie+1 + if ( itmask(i) ) then + if ( tau_con(i) .gt. 1.d0 ) then +! if ( tau_con(i) .lt. 1.d2 ) then +!! edot(i) = edot(i) * exp(-tau_con(i)) + edot(i) = edot(i) / (tau_con(i)*tau_con(i)) +! else +! edot(i) = 0.d0 +! endif + endif + end if + enddo +#endif + ! Add user-provided volumetric and/or specific heating terms if (iVheat .eq. 1) then @@ -1126,5 +2144,31 @@ subroutine cool1d_multi_g( end if enddo +!#ifdef CHEM_DEBUG +! output cooling rate for debug +!!! write(*,*) coolunit*dom/mh = vbase1**2 / tbase1 +!!! = 2.5444239786382621E-004 + do i = is+1, ie+1 + if ( itmask(i) ) then + +! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +! write(*,*) 0.75*d(i,j,k)*dom, tgas(i) +! & , LH2 (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LHD (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LCI (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LCII(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LOI (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LCO (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LOH (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LH2O(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , Ldst(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , LCIE(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) +! & , tau_con(i) +! endif + + endif + enddo +!#endif + return end diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 25612c27..c6f4af00 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -32,7 +32,112 @@ subroutine cool_multi_time_g( & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, - & iisrffield, isrf_habing) + & iisrffield, isrf_habing +#ifdef GRACKLE_MD + & , imchem, igrgr + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 +#endif + & ) ! SOLVE RADIATIVE COOLING/HEATING EQUATIONS ! @@ -66,6 +171,9 @@ subroutine cool_multi_time_g( & idustfield, igammah, ih2optical, iciecool, & clnew, iVheat, iMheat, iradtrans, iradshield, & iisrffield +#ifdef GRACKLE_MD + & ,imchem, igrgr +#endif real*8 aye, temstart, temend, & utem, uxyz, uaye, urho, utim, @@ -95,6 +203,127 @@ subroutine cool_multi_time_g( & gammaha, isrf, regra, gamma_isrfa, & avgsighi, avgsighei, avgsigheii, & k24, k26 +#ifdef GRACKLE_MD + R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + real*8 cieY06a(nratec) + integer LH2_N(3), LH2_Size + real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) + & , LH2_dD, LH2_dT, LH2_dH, LH2_L(LH2_Size) + integer LHD_N(3), LHD_Size + real*8 LHD_D(LHD_N(1)), LHD_T(LHD_N(2)), LHD_H(LHD_N(3)) + & , LHD_dD, LHD_dT, LHD_dH, LHD_L(LHD_Size) + integer LCI_N(3), LCI_Size + real*8 LCI_D(LCI_N(1)), LCI_T(LCI_N(2)), LCI_H(LCI_N(3)) + & , LCI_dD, LCI_dT, LCI_dH, LCI_L(LCI_Size) + integer LCII_N(3), LCII_Size + real*8 LCII_D(LCII_N(1)), LCII_T(LCII_N(2)), LCII_H(LCII_N(3)) + & , LCII_dD, LCII_dT, LCII_dH, LCII_L(LCII_Size) + integer LOI_N(3), LOI_Size + real*8 LOI_D(LOI_N(1)), LOI_T(LOI_N(2)), LOI_H(LOI_N(3)) + & , LOI_dD, LOI_dT, LOI_dH, LOI_L(LOI_Size) + integer LCO_N(3), LCO_Size + real*8 LCO_D(LCO_N(1)), LCO_T(LCO_N(2)), LCO_H(LCO_N(3)) + & , LCO_dD, LCO_dT, LCO_dH, LCO_L(LCO_Size) + integer LOH_N(3), LOH_Size + real*8 LOH_D(LOH_N(1)), LOH_T(LOH_N(2)), LOH_H(LOH_N(3)) + & , LOH_dD, LOH_dT, LOH_dH, LOH_L(LOH_Size) + integer LH2O_N(3), LH2O_Size + real*8 LH2O_D(LH2O_N(1)), LH2O_T(LH2O_N(2)), LH2O_H(LH2O_N(3)) + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L(LH2O_Size) + integer alphap_N(2), alphap_Size + real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) + & , alphap_dD, alphap_dT + & , alphap_Data(alphap_Size) + integer grain_N(2), grain_Size + real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) + & , grain_dD, grain_dT, Tgrain(grain_Size) + & , Ograin(grain_Size), Lgrain(grain_Size) + integer impop3 + real*8 C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + real*8 C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + integer C30_N(3), C30_Size + real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT + real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) + & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) + & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) + & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) + & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) + real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) + & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) + & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) + & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) + & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) + real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) + & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) + & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) + & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) + & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) + real*8 F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + real*8 F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + integer F13_N(3), F13_Size + real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT + real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) + & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) + & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) + & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) + & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) + real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) + & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) + & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) + & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) + & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) + real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) + & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) + & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) + & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) + & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) +#endif + ! Cloudy cooling data integer icmbTfloor, iClHeat @@ -287,7 +516,112 @@ subroutine cool_multi_time_g( & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, - & iisrffield, isrf_habing, itmask) + & iisrffield, isrf_habing, itmask +#ifdef GRACKLE_MD + & , imchem, igrgr + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 +#endif + & ) ! Compute the cooling time on the slice ! (the gamma used here is the same as used to calculate the pressure diff --git a/src/clib/gaussj_g.F b/src/clib/gaussj_g.F new file mode 100644 index 00000000..264e4186 --- /dev/null +++ b/src/clib/gaussj_g.F @@ -0,0 +1,84 @@ + subroutine gaussj_g(n,a,b,ierr) + integer m,n,nmax + real*8 a(n,n),b(n) + parameter (nmax=50) + integer i,icol,irow,j,k,l,ll,indxc(nmax),indxr(nmax),ipiv(nmax) + real*8 big,dum,pivinv + do 11 j=1,n + ipiv(j)=0 +11 continue + do 22 i=1,n + big=0. + do 13 j=1,n + if(ipiv(j).ne.1)then + do 12 k=1,n + if (ipiv(k).eq.0) then + if (abs(a(j,k)).ge.big)then + big=abs(a(j,k)) + irow=j + icol=k + endif + else if (ipiv(k).gt.1) then + ! write(*,*) 'singular matrix in gaussj' + ! flush(5) + ierr = 1 + return + endif +12 continue + endif +13 continue + ipiv(icol)=ipiv(icol)+1 + if (irow.ne.icol) then + do 14 l=1,n + dum=a(irow,l) + a(irow,l)=a(icol,l) + a(icol,l)=dum +14 continue +! do 15 l=1,m + dum=b(irow) + b(irow)=b(icol) + b(icol)=dum +!15 continue + endif + indxr(i)=irow + indxc(i)=icol + if (a(icol,icol).eq.0.) then + ! write(*,*) 'singular matrix in gaussj' + ! flush(5) + ierr = 1 + return + endif + pivinv=1./a(icol,icol) + a(icol,icol)=1. + do 16 l=1,n + a(icol,l)=a(icol,l)*pivinv +16 continue +! do 17 l=1,m + b(icol)=b(icol)*pivinv +!17 continue + do 21 ll=1,n + if(ll.ne.icol)then + dum=a(ll,icol) + a(ll,icol)=0. + do 18 l=1,n + a(ll,l)=a(ll,l)-a(icol,l)*dum +18 continue +! do 19 l=1,m + b(ll)=b(ll)-b(icol)*dum +!19 continue + endif +21 continue +22 continue + do 24 l=n,1,-1 + if(indxr(l).ne.indxc(l))then + do 23 k=1,n + dum=a(k,indxr(l)) + a(k,indxr(l))=a(k,indxc(l)) + a(k,indxc(l))=dum +23 continue + endif +24 continue + + ierr = 0 + return + end diff --git a/src/clib/grackle.h b/src/clib/grackle.h index 5f9fc58d..fa814ffb 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -53,6 +53,17 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, @@ -80,6 +91,17 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *cooling_time, gr_float *RT_heating_rate, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) __attribute__ ((deprecated)); @@ -114,6 +136,17 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *my_gamma) __attribute__ ((deprecated)); @@ -137,6 +170,17 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *pressure) __attribute__ ((deprecated)); @@ -160,6 +204,17 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *temperature) __attribute__ ((deprecated)); diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index cad6bfce..8a74bd61 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -70,6 +70,17 @@ typedef struct /* Flag to supply a dust density field */ int use_dust_density_field; +//#ifdef GRACKLE_MD + /* Flag to solve metal chemistry */ + int metal_chemistry; + + /* Flag to solve grain growth reactions */ + int grain_growth; + + /* Flag to use pop III metal */ + int metal_pop3; +//#endif + /* photo-electric heating from irradiated dust */ int photoelectric_heating; double photoelectric_heating_rate; @@ -96,6 +107,51 @@ typedef struct double DeuteriumToHydrogenRatio; double SolarMetalFractionByMass; double local_dust_to_gas_ratio; + +//#ifdef GRACKLE_MD + /* metal abundance */ + double CarbonFractionToMetalByMass; + double OxygenFractionToMetalByMass; + double MagnesiumFractionToMetalByMass; + double AluminiumFractionToMetalByMass; + double SiliconFractionToMetalByMass; + double SulfurFractionToMetalByMass; + double IronFractionToMetalByMass; + + double CarbonCondensationRate; + double OxygenCondensationRate; + double MagnesiumCondensationRate; + double AluminiumCondensationRate; + double SiliconCondensationRate; + double SulfurCondensationRate; + double IronCondensationRate; + + /* dust abundance */ + double MetSiliconFractionToMetalByMass; + double MetIronFractionToMetalByMass; + double ForsteriteFractionToMetalByMass; + double EnstatiteFractionToMetalByMass; + double MagnetiteFractionToMetalByMass; + double ACarbonFractionToMetalByMass; + double SilicaFractionToMetalByMass; + double MagnesiaFractionToMetalByMass; + double TroiliteFractionToMetalByMass; + double AluminaFractionToMetalByMass; + + /* Pop III dust data */ + /* normal CCSN 30 Msun */ + double C30_XC , C30_XO , C30_XMg, C30_XAl, C30_XSi, C30_XS , C30_XFe; + double C30_fC , C30_fO , C30_fMg, C30_fAl, C30_fSi, C30_fS , C30_fFe; + double C30_fSiM , C30_fFeM , C30_fMg2SiO4, C30_fMgSiO3 , C30_fFe3O4 + , C30_fAC , C30_fSiO2D , C30_fMgO , C30_fFeS , C30_fAl2O3; + + /* faint SN 13 Msun */ + double F13_XC , F13_XO , F13_XMg, F13_XAl, F13_XSi, F13_XS , F13_XFe; + double F13_fC , F13_fO , F13_fMg, F13_fAl, F13_fSi, F13_fS , F13_fFe; + double F13_fSiM , F13_fFeM , F13_fMg2SiO4, F13_fMgSiO3 , F13_fFe3O4 + , F13_fAC , F13_fSiO2D , F13_fMgO , F13_fFeS , F13_fAl2O3; +//#endif + int NumberOfTemperatureBins; int CaseBRecombination; double TemperatureStart; @@ -270,6 +326,68 @@ typedef struct double *k57; double *k58; +//#ifdef GRACKLE_MD + /* 15 species rates (with DM, HDII, HeHII) */ + double *k125; + double *k129; + double *k130; + double *k131; + double *k132; + double *k133; + double *k134; + double *k135; + double *k136; + double *k137; + double *k148; + double *k149; + double *k150; + double *k151; + double *k152; + double *k153; + + /* Metal species */ + double *kz15; + double *kz16; + double *kz17; + double *kz18; + double *kz19; + double *kz20; + double *kz21; + double *kz22; + double *kz23; + double *kz24; + double *kz25; + double *kz26; + double *kz27; + double *kz28; + double *kz29; + double *kz30; + double *kz31; + double *kz32; + double *kz33; + double *kz34; + double *kz35; + double *kz36; + double *kz37; + double *kz38; + double *kz39; + double *kz40; + double *kz41; + double *kz42; + double *kz43; + double *kz44; + double *kz45; + double *kz46; + double *kz47; + double *kz48; + double *kz49; + double *kz50; + double *kz51; + double *kz52; + double *kz53; + double *kz54; +//#endif + /* H2 formation on dust grains */ double *h2dust; @@ -355,6 +473,88 @@ typedef struct /* Gas/grain energy transfer. */ double *gas_grain; +//#ifdef GRACKLE_MD + /* CIE cooling rate (Yoshida et al. 2006) */ + double *cieY06; + + /* H2 and HD cooling rates (collision with HI; Hollenbach & McKee 1979) */ + int *LH2_N, LH2_Size; + double *LH2_D, *LH2_T, *LH2_H, LH2_dD, LH2_dT, LH2_dH, *LH2_L; + int *LHD_N, LHD_Size; + double *LHD_D, *LHD_T, *LHD_H, LHD_dD, LHD_dT, LHD_dH, *LHD_L; + + /* Fine-structure cooling rates (collision with HI; Maio et al. 2007) */ + int *LCI_N, LCI_Size; + double *LCI_D, *LCI_T, *LCI_H, LCI_dD, LCI_dT, LCI_dH, *LCI_L; + int *LCII_N, LCII_Size; + double *LCII_D, *LCII_T, *LCII_H, LCII_dD, LCII_dT, LCII_dH, *LCII_L; + int *LOI_N, LOI_Size; + double *LOI_D, *LOI_T, *LOI_H, LOI_dD, LOI_dT, LOI_dH, *LOI_L; + + /* metal molecular cooling rates (collision with H2I; UMIST table) */ + int *LCO_N, LCO_Size; + double *LCO_D, *LCO_T, *LCO_H, LCO_dD, LCO_dT, LCO_dH, *LCO_L; + int *LOH_N, LOH_Size; + double *LOH_D, *LOH_T, *LOH_H, LOH_dD, LOH_dT, LOH_dH, *LOH_L; + int *LH2O_N, LH2O_Size; + double *LH2O_D, *LH2O_T, *LH2O_H, LH2O_dD, LH2O_dT, LH2O_dH, *LH2O_L; + + /* primordial opacity */ + int *alphap_N, alphap_Size; + double *alphap_D, *alphap_T, alphap_dD, alphap_dT; + double *alphap_Data; + + /* dust opacity */ + int *grain_N, grain_Size; + double *grain_D, *grain_T, grain_dD, grain_dT; + double *Hgrain, *Tgrain, *Ograin, *Lgrain; + + /* Pop III dust model */ + /* normal CCSN 30 Msun */ + double C30_r0SiM , C30_r0FeM , C30_r0Mg2SiO4, C30_r0MgSiO3 , C30_r0Fe3O4 + , C30_r0AC , C30_r0SiO2D , C30_r0MgO , C30_r0FeS , C30_r0Al2O3; + double C30_a0SiM , C30_a0FeM , C30_a0Mg2SiO4, C30_a0MgSiO3 , C30_a0Fe3O4 + , C30_a0AC , C30_a0SiO2D , C30_a0MgO , C30_a0FeS , C30_a0Al2O3; + double C30_v0SiM , C30_v0FeM , C30_v0Mg2SiO4, C30_v0MgSiO3 , C30_v0Fe3O4 + , C30_v0AC , C30_v0SiO2D , C30_v0MgO , C30_v0FeS , C30_v0Al2O3; + int *C30_N, C30_Size; + double *C30_D, *C30_T, C30_dD, C30_dT; + double *C30_RSiM , *C30_RFeM , *C30_RMg2SiO4, *C30_RMgSiO3 , *C30_RFe3O4 + , *C30_RAC , *C30_RSiO2D , *C30_RMgO , *C30_RFeS , *C30_RAl2O3; + double C30_dRSiM , C30_dRFeM , C30_dRMg2SiO4, C30_dRMgSiO3 , C30_dRFe3O4 + , C30_dRAC , C30_dRSiO2D , C30_dRMgO , C30_dRFeS , C30_dRAl2O3; + double *HC30_SiM , *HC30_FeM , *HC30_Mg2SiO4, *HC30_MgSiO3 , *HC30_Fe3O4 + , *HC30_AC , *HC30_SiO2D , *HC30_MgO , *HC30_FeS , *HC30_Al2O3; + double *OC30_SiM , *OC30_FeM , *OC30_Mg2SiO4, *OC30_MgSiO3 , *OC30_Fe3O4 + , *OC30_AC , *OC30_SiO2D , *OC30_MgO , *OC30_FeS , *OC30_Al2O3; + double *LC30_SiM , *LC30_FeM , *LC30_Mg2SiO4, *LC30_MgSiO3 , *LC30_Fe3O4 + , *LC30_AC , *LC30_SiO2D , *LC30_MgO , *LC30_FeS , *LC30_Al2O3; + double *KC30_SiM , *KC30_FeM , *KC30_Mg2SiO4, *KC30_MgSiO3 , *KC30_Fe3O4 + , *KC30_AC , *KC30_SiO2D , *KC30_MgO , *KC30_FeS , *KC30_Al2O3; + + /* faint SN 13 Msun */ + double F13_r0SiM , F13_r0FeM , F13_r0Mg2SiO4, F13_r0MgSiO3 , F13_r0Fe3O4 + , F13_r0AC , F13_r0SiO2D , F13_r0MgO , F13_r0FeS , F13_r0Al2O3; + double F13_a0SiM , F13_a0FeM , F13_a0Mg2SiO4, F13_a0MgSiO3 , F13_a0Fe3O4 + , F13_a0AC , F13_a0SiO2D , F13_a0MgO , F13_a0FeS , F13_a0Al2O3; + double F13_v0SiM , F13_v0FeM , F13_v0Mg2SiO4, F13_v0MgSiO3 , F13_v0Fe3O4 + , F13_v0AC , F13_v0SiO2D , F13_v0MgO , F13_v0FeS , F13_v0Al2O3; + int *F13_N, F13_Size; + double *F13_D, *F13_T, F13_dD, F13_dT; + double *F13_RSiM , *F13_RFeM , *F13_RMg2SiO4, *F13_RMgSiO3 , *F13_RFe3O4 + , *F13_RAC , *F13_RSiO2D , *F13_RMgO , *F13_RFeS , *F13_RAl2O3; + double F13_dRSiM , F13_dRFeM , F13_dRMg2SiO4, F13_dRMgSiO3 , F13_dRFe3O4 + , F13_dRAC , F13_dRSiO2D , F13_dRMgO , F13_dRFeS , F13_dRAl2O3; + double *HF13_SiM , *HF13_FeM , *HF13_Mg2SiO4, *HF13_MgSiO3 , *HF13_Fe3O4 + , *HF13_AC , *HF13_SiO2D , *HF13_MgO , *HF13_FeS , *HF13_Al2O3; + double *OF13_SiM , *OF13_FeM , *OF13_Mg2SiO4, *OF13_MgSiO3 , *OF13_Fe3O4 + , *OF13_AC , *OF13_SiO2D , *OF13_MgO , *OF13_FeS , *OF13_Al2O3; + double *LF13_SiM , *LF13_FeM , *LF13_Mg2SiO4, *LF13_MgSiO3 , *LF13_Fe3O4 + , *LF13_AC , *LF13_SiO2D , *LF13_MgO , *LF13_FeS , *LF13_Al2O3; + double *KF13_SiM , *KF13_FeM , *KF13_Mg2SiO4, *KF13_MgSiO3 , *KF13_Fe3O4 + , *KF13_AC , *KF13_SiO2D , *KF13_MgO , *KF13_FeS , *KF13_Al2O3; +//#endif + /* UV background data */ UVBtable UVbackground_table; diff --git a/src/clib/grackle_fortran_interface.def b/src/clib/grackle_fortran_interface.def index 95014c30..7daeb63b 100644 --- a/src/clib/grackle_fortran_interface.def +++ b/src/clib/grackle_fortran_interface.def @@ -54,6 +54,44 @@ c This is the fortran definition of grackle_field_data TYPE(C_PTR) :: DI_density TYPE(C_PTR) :: DII_density TYPE(C_PTR) :: HDI_density +cc#ifdef GRACKLE_MD + TYPE(C_PTR) :: DM_density + TYPE(C_PTR) :: HDII_density + TYPE(C_PTR) :: HeHII_density + TYPE(C_PTR) :: CI_density + TYPE(C_PTR) :: CII_density + TYPE(C_PTR) :: CO_density + TYPE(C_PTR) :: CO2_density + TYPE(C_PTR) :: OI_density + TYPE(C_PTR) :: OH_density + TYPE(C_PTR) :: H2O_density + TYPE(C_PTR) :: O2_density + TYPE(C_PTR) :: SiI_density + TYPE(C_PTR) :: SiOI_density + TYPE(C_PTR) :: SiO2I_density + TYPE(C_PTR) :: CH_density + TYPE(C_PTR) :: CH2_density + TYPE(C_PTR) :: COII_density + TYPE(C_PTR) :: OII_density + TYPE(C_PTR) :: OHII_density + TYPE(C_PTR) :: H2OII_density + TYPE(C_PTR) :: H3OII_density + TYPE(C_PTR) :: O2II_density + TYPE(C_PTR) :: Mg_density + TYPE(C_PTR) :: Al_density + TYPE(C_PTR) :: S_density + TYPE(C_PTR) :: Fe_density + TYPE(C_PTR) :: SiM_density + TYPE(C_PTR) :: FeM_density + TYPE(C_PTR) :: Mg2SiO4_density + TYPE(C_PTR) :: MgSiO3_density + TYPE(C_PTR) :: Fe3O4_density + TYPE(C_PTR) :: AC_density + TYPE(C_PTR) :: SiO2D_density + TYPE(C_PTR) :: MgO_density + TYPE(C_PTR) :: FeS_density + TYPE(C_PTR) :: Al2O3_density +cc#endif TYPE(C_PTR) :: e_density TYPE(C_PTR) :: metal_density TYPE(C_PTR) :: dust_density @@ -91,6 +129,10 @@ c This is the fortran definition of grackle_chemistry_dadta REAL(C_DOUBLE) :: Gamma INTEGER(C_INT) :: h2_on_dust INTEGER(C_INT) :: use_dust_density_field +cc#ifdef GRACKLE_MD + INTEGER(C_INT) :: metal_chemistry + INTEGER(C_INT) :: grain_growth +cc#endif INTEGER(C_INT) :: photoelectric_heating REAL(C_DOUBLE) :: photoelectric_heating_rate INTEGER(C_INT) :: use_isrf_field @@ -106,6 +148,34 @@ c This is the fortran definition of grackle_chemistry_dadta REAL(C_DOUBLE) :: DeuteriumToHydrogenRatio REAL(C_DOUBLE) :: SolarMetalFractionByMass REAL(C_DOUBLE) :: local_dust_to_gas_ratio; +cc#ifdef GRACKLE_MD + REAL(C_DOUBLE) :: CarbonFractionToMetalByMass + REAL(C_DOUBLE) :: OxygenFractionToMetalByMass + REAL(C_DOUBLE) :: MagnesiumFractionToMetalByMass + REAL(C_DOUBLE) :: AluminiumFractionToMetalByMass + REAL(C_DOUBLE) :: SiliconFractionToMetalByMass + REAL(C_DOUBLE) :: SulfurFractionToMetalByMass + REAL(C_DOUBLE) :: IronFractionToMetalByMass + + REAL(C_DOUBLE) :: CarbonCondensationRate + REAL(C_DOUBLE) :: OxygenCondensationRate + REAL(C_DOUBLE) :: MagnesiumCondensationRate + REAL(C_DOUBLE) :: AluminiumCondensationRate + REAL(C_DOUBLE) :: SiliconCondensationRate + REAL(C_DOUBLE) :: SulfurCondensationRate + REAL(C_DOUBLE) :: IronCondensationRate + + REAL(C_DOUBLE) :: MetSiliconFractionToMetalByMass + REAL(C_DOUBLE) :: MetIronFractionToMetalByMass + REAL(C_DOUBLE) :: ForsteriteFractionToMetalByMass + REAL(C_DOUBLE) :: EnstatiteFractionToMetalByMass + REAL(C_DOUBLE) :: MagnetiteFractionToMetalByMass + REAL(C_DOUBLE) :: ACarbonFractionToMetalByMass + REAL(C_DOUBLE) :: SilicaFractionToMetalByMass + REAL(C_DOUBLE) :: MagnesiaFractionToMetalByMass + REAL(C_DOUBLE) :: TroiliteFractionToMetalByMass + REAL(C_DOUBLE) :: AluminaFractionToMetalByMass +cc#endif INTEGER(C_INT) :: NumberOfTemperatureBins INTEGER(C_INT) :: CaseBRecombination REAL(C_DOUBLE) :: TemperatureStart diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index 399c238d..05fe87e8 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -49,6 +49,44 @@ typedef struct gr_float *DI_density; gr_float *DII_density; gr_float *HDI_density; +//#ifdef GRACKLE_MD + gr_float *DM_density; + gr_float *HDII_density; + gr_float *HeHII_density; + gr_float *CI_density; + gr_float *CII_density; + gr_float *CO_density; + gr_float *CO2_density; + gr_float *OI_density; + gr_float *OH_density; + gr_float *H2O_density; + gr_float *O2_density; + gr_float *SiI_density; + gr_float *SiOI_density; + gr_float *SiO2I_density; + gr_float *CH_density; + gr_float *CH2_density; + gr_float *COII_density; + gr_float *OII_density; + gr_float *OHII_density; + gr_float *H2OII_density; + gr_float *H3OII_density; + gr_float *O2II_density; + gr_float *Mg_density; + gr_float *Al_density; + gr_float *S_density; + gr_float *Fe_density; + gr_float *SiM_density; + gr_float *FeM_density; + gr_float *Mg2SiO4_density; + gr_float *MgSiO3_density; + gr_float *Fe3O4_density; + gr_float *AC_density; + gr_float *SiO2D_density; + gr_float *MgO_density; + gr_float *FeS_density; + gr_float *Al2O3_density; +//#endif gr_float *e_density; gr_float *metal_density; gr_float *dust_density; diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index e13c262e..d2617c2e 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -33,7 +33,11 @@ void auto_show_config(FILE *fp); void auto_show_flags(FILE *fp); void auto_show_version(FILE *fp); void show_parameters(FILE *fp, chemistry_data *my_chemistry); - +#ifdef GRACKLE_MD +int calc_rates_md(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); +#endif int _free_cloudy_data(cloudy_data *my_cloudy, chemistry_data *my_chemistry, int primordial); int initialize_cloudy_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -208,6 +212,67 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, my_rates->k56 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k57 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k58 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); +#ifdef GRACKLE_MD + my_rates->k125 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k129 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k130 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k131 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k132 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k133 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k134 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k135 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k136 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k137 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k148 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k149 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k150 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k151 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k152 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k153 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->kz15 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz16 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz17 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz18 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz19 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz20 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz21 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz22 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz23 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz24 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz25 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz26 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz27 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz28 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz29 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz30 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz31 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz32 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz33 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz34 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz35 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz36 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz37 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz38 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz39 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz40 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz41 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz42 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz43 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz44 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz45 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz46 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz47 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz48 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz49 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz50 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz51 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz52 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz53 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz54 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->cieY06 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); +#endif my_rates->h2dust = malloc(my_chemistry->NumberOfTemperatureBins * my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); my_rates->n_cr_n = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); @@ -287,6 +352,13 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, my_rates->n_cr_n, my_rates->n_cr_d1, my_rates->n_cr_d2, &ioutput); +#ifdef GRACKLE_MD + if (calc_rates_md(my_chemistry, my_rates, my_units) == FAIL) { + fprintf(stderr, "Error in calc_rates_md.\n"); + return FAIL; + } +#endif + /* Initialize Cloudy cooling. */ my_rates->cloudy_data_new = 1; int read_data; @@ -413,6 +485,12 @@ void show_parameters(FILE *fp, chemistry_data *my_chemistry) my_chemistry->h2_on_dust); fprintf(fp, "use_dust_density_field = %d\n", my_chemistry->use_dust_density_field); +#ifdef GRACKLE_MD + fprintf(fp, "metal_chemistry = %d\n", + my_chemistry->metal_chemistry); + fprintf(fp, "grain_growth = %d\n", + my_chemistry->grain_growth); +#endif fprintf(fp, "photoelectric_heating = %d\n", my_chemistry->photoelectric_heating); fprintf(fp, "photoelectric_heating_rate = %g\n", diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F new file mode 100644 index 00000000..12bd2202 --- /dev/null +++ b/src/clib/lookup_cool_rates0d.F @@ -0,0 +1,1976 @@ +#ifdef SWITCH_TO_NR_SCHEME +#include "phys_const.def" +#define CORRECTED_BY_CHIAKI2020MAY + +! calculate rates + + subroutine lookup_cool_rates0d(output, dtit, + & d, u, v, w, + & nsp, dsp, dspdot, nratec, + & iexpand, ispecies, imetal, imcool, + & idust, idustall, idustfield, + & ih2co, ipiht, iter, igammah, + & aye, temstart, temend, z_solar, fgr, + & utem, uxyz, uaye, urho, utim, + & gamma, fh, + & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, + & ciHeISa, ciHeIIa, reHIIa, reHeII1a, + & reHeII2a, reHeIIIa, brema, compa, gammaha, + & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, + & piHI, piHeI, piHeII, comp1, comp2, + & metal, dust, + & hyd01ka, h2k01a, vibha, rotha, rotla, + & hyd01k, h2k01, vibh, roth, rotl, + & gpldla, gphdla, gpldl, gphdl, + & hdltea, hdlowa, hdlte, hdlow, + & gaHIa, gaH2a, gaHea, + & gaHpa, gaela, + & h2ltea, gasgra, + & ceHI, ceHeI, ceHeII, ciHI, ciHeI, ciHeIS, ciHeII, + & reHII, reHeII1, reHeII2, reHeIII, brem, + & indixe, t1, t2, logtem, tdef, edot, + & tgas, tgasold, mmw, p2d, tdust, metallicity, + & dust2gas, rhoH, mynh, myde, + & gammaha_eff, gasgr_tdust, regr, + & iradshield, avgsighi, avgsighei, avgsigheii, + & iradtrans, irt_honly, + & ih2optical, iciecool, ciecoa, cieco, + & icmbTfloor, iClHeat, clEleFra, + & priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, + & metPar1, metPar2, metPar3, metPar4, metPar5, + & metDataSize, metCooling, metHeating, clnew, + & iVheat, iMheat, Vheat, Mheat, + & iisrffield, isrf_habing, + & ithreebody, anydust, iH2shield, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, + & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, + & k24, k25, k26, k27, k28, k29, k30, k31, + & k50a, k51a, k52a, k53a, k54a, k55a, k56a, + & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, + & ncrna, ncrd1a, ncrd2a, + & h2dust, ncrn, ncrd1, ncrd2, + & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, + & kphHI, kphHeI, kphHeII, kdissH2I, + & photogamma, xH2shield, chunit, itmask +#ifdef GRACKLE_MD + & , imchem, igrgr + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain, Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 +#endif + & , imp_eng) + +c ------------------------------------------------------------------- + + implicit NONE +#include "grackle_fortran_types.def" + +! General Arguments + + integer output, nratec, nsp, + & iexpand, ih2co, ipiht, ispecies, imetal, idim, + & imcool, idust, idustall, idustfield, + & igammah, ih2optical, iciecool, ithreebody, + & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, + & iradtrans, irt_honly, iisrffield +#ifdef GRACKLE_MD + & ,imchem, igrgr +#endif + logical itmask, anydust + + real*8 dx_cgs, aye, temstart, temend, gamma, + & utim, uxyz, uaye, urho, utem, fh, z_solar, + & fgr, dtemstart, dtemend, clEleFra + +! Density, energy and velocity fields fields +#ifdef GRACKLE_MD + integer, parameter :: i_eng = 49 +#else + integer, parameter :: i_eng = 13 +#endif + real*8 dsp(i_eng), dspdot(i_eng) + R_PREC d, e, u, v, w, + & metal, dust, + & Vheat, Mheat + +! Radiative transfer fields + + R_PREC kphHI, kphHeI, kphHeII, + & kdissH2I, photogamma + +! H2 self-shielding length-scale field + + R_PREC xH2shield + +! Interstellar radiation field for dust heating + + R_PREC isrf_habing + +! Cooling tables (coolings rates as a function of temperature) + + real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), + & rotha(nratec), rotla(nratec), gpldla(nratec), + & gphdla(nratec), hdltea(nratec), hdlowa(nratec), + & gaHIa(nratec), gaH2a(nratec), gaHea(nratec), + & gaHpa(nratec), gaela(nratec), h2ltea(nratec), + & gasgra(nratec), ciecoa(nratec), + & ceHIa(nratec), ceHeIa(nratec), ceHeIIa(nratec), + & ciHIa(nratec), ciHeIa(nratec), ciHeISa(nratec), + & ciHeIIa(nratec), reHIIa(nratec), reHeII1a(nratec), + & reHeII2a(nratec), reHeIIIa(nratec), brema(nratec), + & compa, piHI, piHeI, piHeII, comp_xraya, comp_temp, + & gammaha, isrf, regra(nratec), gamma_isrfa + + real*8 avgsighi, avgsighei, avgsigheii + +! Chemistry tables (rates as a function of temperature) + + real*8 k1a (nratec), k2a (nratec), k3a (nratec), k4a (nratec), + & k5a (nratec), k6a (nratec), k7a (nratec), k8a (nratec), + & k9a (nratec), k10a(nratec), k11a(nratec), k12a(nratec), + & k13a(nratec), k14a(nratec), k15a(nratec), k16a(nratec), + & k17a(nratec), k18a(nratec), k19a(nratec), k22a(nratec), + & k50a(nratec), k51a(nratec), k52a(nratec), k53a(nratec), + & k54a(nratec), k55a(nratec), k56a(nratec), + & k57a(nratec), k58a(nratec), + & k13dda(nratec, 14), h2dusta(nratec, ndratec), + & ncrna(nratec), ncrd1a(nratec), ncrd2a(nratec), + & k24, k25, k26, k27, k28, k29, k30, k31 +#ifdef GRACKLE_MD + real*8 k125a(nratec), k129a(nratec), k130a(nratec) + & , k131a(nratec), k132a(nratec), k133a(nratec) + & , k134a(nratec), k135a(nratec), k136a(nratec) + & , k137a(nratec), k148a(nratec), k149a(nratec) + & , k150a(nratec), k151a(nratec), k152a(nratec) + & , k153a(nratec) + & , kz15a(nratec), kz16a(nratec), kz17a(nratec) + & , kz18a(nratec), kz19a(nratec), kz20a(nratec) + & , kz21a(nratec), kz22a(nratec), kz23a(nratec) + & , kz24a(nratec), kz25a(nratec), kz26a(nratec) + & , kz27a(nratec), kz28a(nratec), kz29a(nratec) + & , kz30a(nratec), kz31a(nratec), kz32a(nratec) + & , kz33a(nratec), kz34a(nratec), kz35a(nratec) + & , kz36a(nratec), kz37a(nratec), kz38a(nratec) + & , kz39a(nratec), kz40a(nratec), kz41a(nratec) + & , kz42a(nratec), kz43a(nratec), kz44a(nratec) + & , kz45a(nratec), kz46a(nratec), kz47a(nratec) + & , kz48a(nratec), kz49a(nratec), kz50a(nratec) + & , kz51a(nratec), kz52a(nratec), kz53a(nratec) + & , kz54a(nratec) +#endif + +! Cloudy cooling data + + integer icmbTfloor, iClHeat + integer*8 priGridRank, priDataSize, + & metGridRank, metDataSize, + & priGridDim(priGridRank), metGridDim(metGridRank) + real*8 priPar1(priGridDim(1)), priPar2(priGridDim(2)), + & priPar3(priGridDim(3)), priPar4(priGridDim(4)), + & priPar5(priGridDim(5)), + & metPar1(metGridDim(1)), metPar2(metGridDim(2)), + & metPar3(metGridDim(3)), metPar4(metGridDim(4)), + & metPar5(metGridDim(5)), + & priCooling(priDataSize), priHeating(priDataSize), + & priMMW(priDataSize), + & metCooling(metDataSize), metHeating(metDataSize) + +! Parameters + + integer itmax + parameter (itmax = 10000) + +#ifdef CONFIG_BFLOAT_4 + R_PREC tolerance + parameter (tolerance = 1.0e-05_RKIND) +#endif + +#ifdef CONFIG_BFLOAT_8 + R_PREC tolerance + parameter (tolerance = 1.0e-10_RKIND) +#endif + + real*8 mh, pi + parameter (mh = mass_h, pi = pi_val) + +! Locals + + integer i, j, k, iter + integer t, dj, dk + real*8 ttmin, dom, energy, comp1, comp2 + real*8 coolunit, dbase1, tbase1, xbase1, chunit, uvel + real*8 heq1, heq2, eqk221, eqk222, eqk131, eqk132, + & eqt1, eqt2, eqtdef, dheq, heq, dlogtem, + & c_ljeans + +! row temporaries + + integer*8 indixe + real*8 t1, t2, logtem, tdef, + & dtit, ttot, p2d, tgas, tgasold, + & tdust, metallicity, dust2gas, + & rhoH, mmw, mynh, myde, gammaha_eff, + & gasgr_tdust, regr, olddtit + +! Rate equation row temporaries + + real*8 HI , HII , HeI , HeII , HeIII , + & HM , H2I , H2II , + & de , dedot,HIdot, dedot_prev, + & DI , DII , HDI , HIdot_prev, + & k24shield, k25shield, k26shield, + & k28shield, k29shield, k30shield, + & k31shield, + & k1 , k2 , k3 , k4 , k5 , + & k6 , k7 , k8 , k9 , k10, + & k11, k12, k13, k14, k15, + & k16, k17, k18, k19, k22, + & k50, k51, k52, k53, k54, + & k55, k56, k57, k58, + & k13dd(14), h2dust, + & ncrn, ncrd1, ncrd2 +#ifdef GRACKLE_MD + real*8 DM , HDII , HeHII + & , CI , CII , CO + & , CO2 , OI , OH + & , H2O , O2 , SiI + & , SiOI , SiO2I , CH + & , CH2 , COII , OII + & , OHII , H2OII , H3OII + & , O2II , Mg , Al + & , S , Fe , SiM + & , FeM , Mg2SiO4, MgSiO3 + & , Fe3O4, AC , SiO2D + & , MgO , FeS , Al2O3 + real*8 k125, k129, k130, k131, k132 + & , k133, k134, k135, k136, k137 + & , k148, k149, k150, k151, k152 + & , k153 + & , kz15, kz16, kz17, kz18, kz19 + & , kz20, kz21, kz22, kz23, kz24 + & , kz25, kz26, kz27, kz28, kz29 + & , kz30, kz31, kz32, kz33, kz34 + & , kz35, kz36, kz37, kz38, kz39 + & , kz40, kz41, kz42, kz43, kz44 + & , kz45, kz46, kz47, kz48, kz49 + & , kz50, kz51, kz52, kz53, kz54 +#endif + +! Cooling/heating row locals + + real*8 ceHI, ceHeI, ceHeII, + & ciHI, ciHeI, ciHeIS, ciHeII, + & reHII, reHeII1, reHeII2, reHeIII, + & brem, edot + real*8 hyd01k, h2k01, vibh, roth, rotl, + & gpldl, gphdl, hdlte, hdlow, cieco +#ifdef GRACKLE_MD + real*8 cieY06a(nratec) + integer LH2_N(3), LH2_Size + real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) + & , LH2_dD, LH2_dT, LH2_dH, LH2_L(LH2_Size) + integer LHD_N(3), LHD_Size + real*8 LHD_D(LHD_N(1)), LHD_T(LHD_N(2)), LHD_H(LHD_N(3)) + & , LHD_dD, LHD_dT, LHD_dH, LHD_L(LHD_Size) + integer LCI_N(3), LCI_Size + real*8 LCI_D(LCI_N(1)), LCI_T(LCI_N(2)), LCI_H(LCI_N(3)) + & , LCI_dD, LCI_dT, LCI_dH, LCI_L(LCI_Size) + integer LCII_N(3), LCII_Size + real*8 LCII_D(LCII_N(1)), LCII_T(LCII_N(2)), LCII_H(LCII_N(3)) + & , LCII_dD, LCII_dT, LCII_dH, LCII_L(LCII_Size) + integer LOI_N(3), LOI_Size + real*8 LOI_D(LOI_N(1)), LOI_T(LOI_N(2)), LOI_H(LOI_N(3)) + & , LOI_dD, LOI_dT, LOI_dH, LOI_L(LOI_Size) + integer LCO_N(3), LCO_Size + real*8 LCO_D(LCO_N(1)), LCO_T(LCO_N(2)), LCO_H(LCO_N(3)) + & , LCO_dD, LCO_dT, LCO_dH, LCO_L(LCO_Size) + integer LOH_N(3), LOH_Size + real*8 LOH_D(LOH_N(1)), LOH_T(LOH_N(2)), LOH_H(LOH_N(3)) + & , LOH_dD, LOH_dT, LOH_dH, LOH_L(LOH_Size) + integer LH2O_N(3), LH2O_Size + real*8 LH2O_D(LH2O_N(1)), LH2O_T(LH2O_N(2)), LH2O_H(LH2O_N(3)) + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L(LH2O_Size) + integer alphap_N(2), alphap_Size + real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) + & , alphap_dD, alphap_dT + & , alphap_Data(alphap_Size) + integer grain_N(2), grain_Size + real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) + & , grain_dD, grain_dT + & , Hgrain(grain_Size), Tgrain(grain_Size) + & , Ograin(grain_Size), Lgrain(grain_Size) + integer impop3 + real*8 C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + real*8 C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + integer C30_N(3), C30_Size + real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT + real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) + & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) + & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) + & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) + & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) + real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + real*8 HC30_SiM(C30_Size), HC30_FeM(C30_Size) + & , HC30_Mg2SiO4(C30_Size), HC30_MgSiO3(C30_Size) + & , HC30_Fe3O4(C30_Size), HC30_AC(C30_Size) + & , HC30_SiO2D(C30_Size), HC30_MgO(C30_Size) + & , HC30_FeS(C30_Size), HC30_Al2O3(C30_Size) + real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) + & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) + & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) + & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) + & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) + real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) + & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) + & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) + & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) + & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) + real*8 KC30_SiM(C30_Size), KC30_FeM(C30_Size) + & , KC30_Mg2SiO4(C30_Size), KC30_MgSiO3(C30_Size) + & , KC30_Fe3O4(C30_Size), KC30_AC(C30_Size) + & , KC30_SiO2D(C30_Size), KC30_MgO(C30_Size) + & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) + real*8 F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + real*8 F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + integer F13_N(3), F13_Size + real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT + real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) + & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) + & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) + & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) + & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) + real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + real*8 HF13_SiM(F13_Size), HF13_FeM(F13_Size) + & , HF13_Mg2SiO4(F13_Size), HF13_MgSiO3(F13_Size) + & , HF13_Fe3O4(F13_Size), HF13_AC(F13_Size) + & , HF13_SiO2D(F13_Size), HF13_MgO(F13_Size) + & , HF13_FeS(F13_Size), HF13_Al2O3(F13_Size) + real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) + & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) + & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) + & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) + & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) + real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) + & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) + & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) + & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) + & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) + real*8 KF13_SiM(F13_Size), KF13_FeM(F13_Size) + & , KF13_Mg2SiO4(F13_Size), KF13_MgSiO3(F13_Size) + & , KF13_Fe3O4(F13_Size), KF13_AC(F13_Size) + & , KF13_SiO2D(F13_Size), KF13_MgO(F13_Size) + & , KF13_FeS(F13_Size), KF13_Al2O3(F13_Size) + real*8 kd0 , kd1 , kd2 , kd3 , kd4 + & , kd5 , kd6 , kd7 , kd8 , kd9 +#endif +! locals + + integer imp_eng + real*8 scoef, acoef + real*8 atten, H2delta, h2heatfac + +! +!\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// +!======================================================================= + + if ( ispecies .gt. 0 ) then + de = dsp( 1) + HI = dsp( 2) + HII = dsp( 3) + HeI = dsp( 4) + HeII = dsp( 5) + HeIII = dsp( 6) + endif + if ( ispecies .gt. 1 ) then + HM = dsp( 7) + H2I = dsp( 8) + H2II = dsp( 9) + endif + if ( ispecies .gt. 2 ) then + DI = dsp(10) + DII = dsp(11) + HDI = dsp(12) + endif +#ifdef GRACKLE_MD + if ( ispecies .gt. 3 ) then + DM = dsp(13) + HDII = dsp(14) + HeHII = dsp(15) + endif + if (metal .gt. 1.d-9 * d) then + if ( imchem .eq. 1 ) then + CI = dsp(16) + CII = dsp(17) + CO = dsp(18) + CO2 = dsp(19) + OI = dsp(20) + OH = dsp(21) + H2O = dsp(22) + O2 = dsp(23) + SiI = dsp(24) + SiOI = dsp(25) + SiO2I = dsp(26) + CH = dsp(27) + CH2 = dsp(28) + COII = dsp(29) + OII = dsp(30) + OHII = dsp(31) + H2OII = dsp(32) + H3OII = dsp(33) + O2II = dsp(34) + endif + if ( igrgr .eq. 1 ) then + Mg = dsp(35) + Al = dsp(36) + S = dsp(37) + Fe = dsp(38) + SiM = dsp(39) + FeM = dsp(40) + Mg2SiO4 = dsp(41) + MgSiO3 = dsp(42) + Fe3O4 = dsp(43) + AC = dsp(44) + SiO2D = dsp(45) + MgO = dsp(46) + FeS = dsp(47) + Al2O3 = dsp(48) + endif + endif +#endif + e = dsp(i_eng) + +! Compute the cooling rate, tgas, tdust, and metallicity for this row + + if (imp_eng .eq. 1) then + call cool1d_multi_g( + & d, e, u, v, w, de, HI, HII, HeI, HeII, HeIII, + & 1, 1, 1, nratec, + & iexpand, ispecies, imetal, imcool, + & idust, idustall, idustfield, + & 1, 0, 0, 1, 1, ih2co, ipiht, iter, igammah, + & aye, temstart, temend, z_solar, fgr, + & utem, uxyz, uaye, urho, utim, + & gamma, fh, + & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, + & ciHeISa, ciHeIIa, reHIIa, reHeII1a, + & reHeII2a, reHeIIIa, brema, compa, gammaha, + & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, + & piHI, piHeI, piHeII, comp1, comp2, + & HM, H2I, H2II, DI, DII, HDI, metal, dust, + & hyd01ka, h2k01a, vibha, rotha, rotla, + & hyd01k, h2k01, vibh, roth, rotl, + & gpldla, gphdla, gpldl, gphdl, + & hdltea, hdlowa, hdlte, hdlow, + & gaHIa, gaH2a, gaHea, gaHpa, gaela, + & h2ltea, gasgra, + & ceHI, ceHeI, ceHeII, ciHI, ciHeI, ciHeIS, ciHeII, + & reHII, reHeII1, reHeII2, reHeIII, brem, + & indixe, t1, t2, logtem, tdef, edot, + & tgas, tgasold, mmw, p2d, tdust, metallicity, + & dust2gas, rhoH, mynh, myde, + & gammaha_eff, gasgr_tdust, regr, + & iradshield, avgsighi, avgsighei, avgsigheii, + & k24, k26, + & iradtrans, photogamma, + & ih2optical, iciecool, ciecoa, cieco, + & icmbTfloor, iClHeat, clEleFra, + & priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, + & metPar1, metPar2, metPar3, metPar4, metPar5, + & metDataSize, metCooling, metHeating, clnew, + & iVheat, iMheat, Vheat, Mheat, + & iisrffield, isrf_habing, itmask +#ifdef GRACKLE_MD + & , imchem, igrgr + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 +#endif + & ) + + endif + +! ----------------------------------------------------------- +! This routine uses the temperature to look up the chemical +! rates which are tabulated in a log table as a function +! of temperature. + + call lookup_cool_rates1d_g(temstart, temend, nratec, 1, 1, + & 0, 0, ithreebody, + & 1, 1, 1, ispecies, anydust, + & iH2shield, iradshield, + & tgas, mmw, d, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, + & tdust, dust2gas, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, + & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, + & k50a, k51a, k52a, k53a, k54a, k55a, k56a, + & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, + & ncrna, ncrd1a, ncrd2a, + & avgsighi, avgsighei, avgsigheii, piHI, piHeI, + & k1, k2, k3, k4, k5, k6, k7, k8, k9, k10, + & k11, k12, k13, k14, k15, k16, k17, k18, + & k19, k22, k24, k25, k26, k28, k29, k30, k31, + & k50, k51, k52, k53, k54, k55, k56, k57, + & k58, k13dd, k24shield, k25shield, k26shield, + & k28shield, k29shield, k30shield, + & k31shield, h2dust, ncrn, ncrd1, ncrd2, + & t1, t2, tdef, logtem, indixe, + & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, + & iradtrans, kdissH2I, xH2shield, itmask +#ifdef GRACKLE_MD + & , fh, metal + & , DM, HDII, HeHII, imetal, imchem, igrgr + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , k125 , k129 , k130 , k131 , k132 + & , k133 , k134 , k135 , k136 , k137 + & , k148 , k149 , k150 , k151 , k152 + & , k153 + & , kz15 , kz16 , kz17 , kz18 , kz19 + & , kz20 , kz21 , kz22 , kz23 , kz24 + & , kz25 , kz26 , kz27 , kz28 , kz29 + & , kz30 , kz31 , kz32 , kz33 , kz34 + & , kz35 , kz36 , kz37 , kz38 , kz39 + & , kz40 , kz41 , kz42 , kz43 , kz44 + & , kz45 , kz46 , kz47 , kz48 , kz49 + & , kz50 , kz51 , kz52 , kz53 , kz54 + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 + & , kd0, kd1, kd2, kd3, kd4, kd5, kd6, kd7, kd8, kd9 +#endif + & ) + +! Compute dedot and HIdot, the rates of change of de and HI +! (should add itmask to this call) + + if (imp_eng .eq. 1) then + call rate_timestep_g( + & dedot, HIdot, ispecies, anydust, + & de, HI, HII, HeI, HeII, HeIII, d, + & HM, H2I, H2II, + & 1, 1, 1, 0, 0, 1, 1, + & k1, k2, k3, k4, k5, k6, k7, k8, k9, k10, k11, + & k12, k13, k14, k15, k16, k17, k18, k19, k22, + & k24, k25, k26, k27, k28, k29, k30, + & k50, k51, k52, k53, k54, k55, k56, k57, k58, + & h2dust, ncrn, ncrd1, ncrd2, rhoH, + & k24shield, k25shield, k26shield, + & k28shield, k29shield, k30shield, k31shield, + & iradtrans, irt_honly, + & kphHI, kphHeI, kphHeII, + & itmask, edot, chunit, dom) + endif + + +!!! write(*,*) 'd', edot, k1, k2, k3, k4, k5 +!!! write(*,*) 'd', k31, k31shield + +! Initialize + + dspdot = 0.d0 + + +! Heating/cooling rate (per unit volume -> gas mass) + + dspdot(i_eng) = edot / d + +! A) the 6-species integrator +! + if (ispecies .eq. 1) then + +! 1) HI + + scoef = k2 *HII *de + acoef = k1 *de + & + k57 *HI + & + k58 *HeI /4._DKIND + & + k24shield + if (iradtrans .eq. 1) acoef = acoef + kphHI + dspdot(2) = dspdot(2) + (scoef - acoef * HI) + +! 2) HII +c + scoef = k1 *HI *de + & + k57 *HI *HI + & + k58 *HI *HeI /4._DKIND + & + k24shield *HI + if (iradtrans .eq. 1) + & scoef = scoef + kphHI *HI + acoef = k2 *de + dspdot(3) = dspdot(3) + (scoef - acoef * HII) + +! 3) Electron density + + scoef = 0._DKIND + & + k57 *HI *HI + & + k58 *HI *HeI /4._DKIND + & + k24shield *HI + & + k25shield *HeII /4._DKIND + & + k26shield *HeI /4._DKIND + + if ( (iradtrans .eq. 1) .and. ( irt_honly .eq. 0) ) + & scoef = scoef + kphHI * HI + & + kphHeI * HeI / 4._DKIND + & + kphHeII * HeII / 4._DKIND + if ( (iradtrans .eq. 1) .and. ( irt_honly .eq. 1) ) + & scoef = scoef + kphHI * HI + + + + acoef = -(k1 *HI - k2 *HII + & + k3 *HeI /4._DKIND - + & k6 *HeIII /4._DKIND + & + k5 *HeII /4._DKIND - + & k4 *HeII /4._DKIND) + dspdot(1) = dspdot(1) + (scoef - acoef * de) + + endif ! if (ispecies .eq. 1) then + + +! --- (B) Do helium chemistry in any case: (for all ispecies values) --- + +! 4) HeI + + scoef = k4 *HeII *de + acoef = k3 *de + & + k26shield + + if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) + & acoef = acoef + kphHeI +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 4._DKIND * ( 0._DKIND + & + k152 * HeHII * HI / 5._DKIND + & + k153 * HeHII * de / 5._DKIND + & ) + acoef = acoef + & + k148 * HII + & + k149 * HII + & + k150 * H2II / 2._DKIND + endif +#endif + dspdot(4) = dspdot(4) + (scoef - acoef * HeI) + +! 5) HeII + + scoef = k3 *HeI *de + & + k6 *HeIII *de + & + k26shield *HeI + + if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) + & scoef = scoef + kphHeI *HeI + + acoef = k4 *de + k5 *de + & + k25shield + + if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) + & acoef = acoef + kphHeII +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + acoef = acoef + & + k151 * HI + endif +#endif + dspdot(5) = dspdot(5) + (scoef - acoef * HeII) + +! 6) HeIII + + scoef = k5 *HeII *de + & + k25shield *HeII + if ((iradtrans .eq. 1) .and. (irt_honly .eq. 0)) + & scoef = scoef + kphHeII * HeII + acoef = k6 *de + dspdot(6) = dspdot(6) + (scoef - acoef * HeIII) + + +c --- (C) Now do extra 3-species for molecular hydrogen --- + + if (ispecies .gt. 1) then + +! First, do HI/HII with molecular hydrogen terms + +! 1) HI +! + scoef = k2 * HII * de + & + 2._DKIND*k13 * HI * H2I /2._DKIND + & + k11 * HII * H2I /2._DKIND + & + 2._DKIND*k12 * de * H2I /2._DKIND + & + k14 * HM * de + & + k15 * HM * HI + & + 2._DKIND*k16 * HM * HII + & + 2._DKIND*k18 * H2II * de /2._DKIND + & + k19 * H2II * HM /2._DKIND + & + 2._DKIND*k31shield * H2I /2._DKIND + + acoef = k1 * de + & + k7 * de + & + k8 * HM + & + k9 * HII + & + k10 * H2II /2._DKIND + & + 2._DKIND*k22 * HI **2 + & + k57 * HI + & + k58 * HeI /4._DKIND + & + k24shield + + if (iradtrans .eq. 1) acoef = acoef + kphHI + + if (anydust) then +#ifdef GRACKLE_MD + acoef = acoef + 2._DKIND * h2dust +#else + acoef = acoef + 2._DKIND * h2dust * rhoH +#endif + endif +! contribution of minor species + if (ispecies .gt. 2) then + scoef = scoef + & + k50 * HII * DI / 2._DKIND + & + k54 * H2I * DI / 4._DKIND + acoef = acoef + & + k51 * DII / 2._DKIND + & + k55 * HDI / 3._DKIND + endif + +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k131 * HDII * de / 3._DKIND + & + k134 * HII * DM / 2._DKIND + & + k135 * HM * DI / 2._DKIND + & + k150 * HeI * H2II / 8._DKIND + & + k153 * HeHII * de / 5._DKIND + acoef = acoef + & + k125 * HDII / 3._DKIND + & + k130 * DII / 2._DKIND + & + k136 * DM / 2._DKIND + & + k137 * DM / 2._DKIND + & + k151 * HeII / 4._DKIND + & + k152 * HeHII / 5._DKIND + endif + if ( (imchem .eq. 1) + & .and. (metal .gt. 1.d-9 * d) ) then + scoef = scoef + & + kz20 * CI * H2I / 24._DKIND + & + kz21 * OI * H2I / 32._DKIND + & + kz22 * HII * OI / 16._DKIND + & + kz23 * H2I * CH / 26._DKIND + & + kz24 * H2I * OH / 34._DKIND + & + kz26 * OH * CO / 476._DKIND + & + kz28 * CI * OH / 204._DKIND + & + kz32 * OI * CH / 208._DKIND + & + kz33 * OI * OH / 272._DKIND + & + kz34 * HII * OH / 17._DKIND + & + kz35 * HII * H2O / 18._DKIND + & + kz36 * HII * O2 / 32._DKIND + & + kz37 * CII * OH / 204._DKIND + & + kz40 * OII * H2I / 32._DKIND + & + kz41 * OHII * H2I / 34._DKIND + & + kz42 * H2OII * H2I / 36._DKIND + & + kz46 * H2OII * de / 18._DKIND + & + kz48 * H3OII * de / 19._DKIND + & + kz49 * H3OII * de / 9.5_DKIND + & + kz52 * SiI * OH / 476._DKIND + & + kz54 * SiOI * OH / 748._DKIND + acoef = acoef + & + kz15 * CH / 13._DKIND + & + kz16 * CH2 / 14._DKIND + & + kz17 * OH / 17._DKIND + & + kz18 * H2O / 18._DKIND + & + kz19 * O2 / 32._DKIND + & + kz27 * CI / 12._DKIND + & + kz30 * OI / 16._DKIND + & + kz39 * OII / 16._DKIND + & + kz43 * COII / 28._DKIND + endif +#endif + dspdot(2) = dspdot(2) + (scoef - acoef * HI) + + +! 2) HII + + scoef = k1 * HI * de + & + k10 * H2II *HI /2._DKIND + & + k57 * HI * HI + & + k58 * HI * HeI /4._DKIND + & + k24shield *HI + + if (iradtrans .eq. 1) + & scoef = scoef + kphHI * HI + + acoef = k2 * de + & + k9 * HI + & + k11 * H2I /2._DKIND + & + k16 * HM + & + k17 * HM +! contribution of minor species + if (ispecies .gt. 2) then + scoef = scoef + & + k51 * HI * DII / 2._DKIND + & + k52 * H2I * DII / 4._DKIND + acoef = acoef + & + k50 * DI / 2._DKIND + & + k53 * HDI / 3._DKIND + endif + +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k125 * HDII * HI / 3._DKIND + acoef = acoef + & + k129 * DI / 2._DKIND + & + k134 * DM / 2._DKIND + & + k148 * HeI / 4._DKIND + & + k149 * HeI / 4._DKIND + endif + if ( (imchem .eq. 1) + & .and. (metal .gt. 1.d-9 * d) ) then + scoef = scoef + & + kz39 * OII * HI / 16._DKIND + & + kz43 * COII * HI / 28._DKIND + acoef = acoef + & + kz22 * OI / 16._DKIND + & + kz34 * OH / 17._DKIND + & + kz35 * H2O / 18._DKIND + & + kz36 * O2 / 32._DKIND + endif +#endif + dspdot(3) = dspdot(3) + (scoef - acoef * HII) + +! +! 3) electrons: + + scoef = k8 * HM * HI + & + k15 * HM * HI + & + k17 * HM * HII + & + k57 * HI * HI + & + k58 * HI * HeI /4._DKIND +! + & + k24shield *HI + & + k25shield *HeII /4._DKIND + & + k26shield *HeI /4._DKIND + + if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0) ) + & scoef = scoef + kphHI * HI + & + kphHeI * HeI / 4._DKIND + & + kphHeII * HeII / 4._DKIND + if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 1) ) + & scoef = scoef + kphHI * HI + + acoef = - (k1 *HI - k2 *HII + & + k3 *HeI /4._DKIND - + & k6 *HeIII /4._DKIND + & + k5 *HeII /4._DKIND - + & k4 *HeII /4._DKIND + & + k14 *HM + & - k7 *HI + & - k18 *H2II /2._DKIND) +! contribution of minor species + if (ispecies .gt. 2) then + scoef = scoef + & + k56 * DI * HM / 2._DKIND + acoef = acoef + & - k1 * DI / 2._DKIND + & + k2 * DII / 2._DKIND + endif + +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k137 * DM * HI / 2._DKIND + acoef = acoef + & + k131 * HDII / 3._DKIND + & + k132 * DI / 2._DKIND + & + k153 * HeHII / 5._DKIND + endif + if ( (imchem .eq. 1) + & .and. (metal .gt. 1.d-9 * d) ) then + scoef = scoef + acoef = acoef + & + kz44 * CII / 12._DKIND + & + kz45 * OII / 16._DKIND + & + kz46 * H2OII / 18._DKIND + & + kz47 * H2OII / 18._DKIND + & + kz48 * H3OII / 19._DKIND + & + kz49 * H3OII / 19._DKIND + & + kz50 * O2II / 32._DKIND + endif +#endif + dspdot(1) = dspdot(1) + (scoef - acoef * de) + + +! 7) H2 + + scoef = 2._DKIND*(k8 * HM * HI + & + k10 * H2II * HI /2._DKIND + & + k19 * H2II * HM /2._DKIND + & + k22 * HI * (HI )**2._DKIND) + acoef = ( k13 *HI + k11 *HII + & + k12 *de ) + & + k29shield + k31shield + + if (anydust) then +#ifdef GRACKLE_MD + scoef = scoef + 2._DKIND * h2dust * + & HI +#else + scoef = scoef + 2._DKIND * h2dust * + & HI * rhoH +#endif + endif +! contribution of minor species + if (ispecies .gt. 2) then + scoef = scoef + 2._DKIND * ( + & k53 * HDI * HII / 3._DKIND + & + k55 * HDI * HI / 3._DKIND + & ) + acoef = acoef + & + k52 * DII / 2._DKIND + & + k54 * DI / 2._DKIND + endif + +#ifdef GRACKLE_MD + if (metal .gt. 1.d-9 * d) then + if (imchem .eq. 1) then + scoef = scoef + 2._DKIND * ( 0._DKIND + & + kz15 * HI * CH / 13._DKIND + & + kz16 * HI * CH2 / 14._DKIND + & + kz17 * HI * OH / 17._DKIND + & + kz18 * HI * H2O / 18._DKIND + & + kz47 * H2OII * de / 18._DKIND + & ) + acoef = acoef + & + kz20 * CI / 12._DKIND + & + kz21 * OI / 16._DKIND + & + kz23 * CH / 13._DKIND + & + kz24 * OH / 17._DKIND + & + kz40 * OII / 16._DKIND + & + kz41 * OHII / 17._DKIND + & + kz42 * H2OII / 18._DKIND + & + kz51 * CI / 12._DKIND + endif + if(igrgr .eq. 1) then + scoef = scoef + 2._DKIND * ( + & kd2 * 3._DKIND + & + kd3 * 2._DKIND + & + kd4 * 4._DKIND + & + kd7 + & + kd9 * 3._DKIND + & ) + endif + endif +#endif + dspdot(8) = dspdot(8) + (scoef - acoef * H2I) + + +! 8) H- + + scoef = k7 * HI * de + acoef = (k8 + k15 ) * HI + + & (k16 + k17 ) * HII + + & k14 * de + k19 * H2II /2.0 + + & k27 +! contribution of minor species + if (ispecies .gt. 2) then + acoef = acoef + & + k56 * DI / 2._DKIND + endif + +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k136 * DM * HI / 2._DKIND + acoef = acoef + & + k135 * DI / 2._DKIND + endif +#endif + dspdot(7) = dspdot(7) + (scoef - acoef * HM) + + + +! 9) H2+ + + scoef = 2._DKIND*( k9 *HI *HII + & + k11 *H2I /2._DKIND*HII + & + k17 *HM *HII + & + k29shield *H2I /2._DKIND + & ) + acoef = k10 *HI + k18 *de + & + k19 *HM + & + (k28shield +k30shield ) +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 2._DKIND * ( 0._DKIND + & + k152 * HeHII * HI / 5._DKIND + & ) + acoef = acoef + & + k150 * HeI / 4._DKIND + endif +#endif + dspdot(9) = dspdot(9) + (scoef - acoef * H2II) + + endif ! (ispecies .gt. 1) then + +! --- (D) Now do extra 3-species for molecular HD --- +! + if (ispecies .gt. 2) then +! +! 1) DI +! + scoef = ( k2 * DII * de + & + k51 * DII * HI + & + 2._DKIND*k55 * HDI * + & HI /3._DKIND + & ) + acoef = k1 * de + & + k50 * HII + & + k54 * H2I /2._DKIND + & + k56 * HM + & + k24shield + if (iradtrans .eq. 1) acoef = acoef + kphHI +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 2._DKIND * ( 0._DKIND + & + k131 * HDII * de / 3._DKIND + & + k133 * DII * DM / 2._DKIND + & + k134 * HII * DM / 2._DKIND + & + k136 * DM * HI / 2._DKIND + & ) + acoef = acoef + & + k129 * HII + & + k132 * de + & + k135 * HM + endif +#endif + dspdot(10) = dspdot(10) + (scoef - acoef * DI) + + +! 2) DII +c + scoef = ( k1 * DI * de + & + k50 * HII * DI + & + 2._DKIND*k53 * HII * HDI /3._DKIND + & ) + & + k24shield *DI +#ifdef CORRECTED_BY_CHIAKI2020MAY + acoef = 0._DKIND +#endif + if (iradtrans .eq. 1) scoef = scoef + kphHI *DI + acoef = k2 * de + & + k51 * HI + & + k52 * H2I /2._DKIND +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + acoef = acoef + & + k130 * HI + & + k133 * DM / 2._DKIND + endif +#endif + dspdot(11) = dspdot(11) + (scoef - acoef * DII) + + +! 3) HDI +c + scoef = 3._DKIND*(k52 * DII * + & H2I /2._DKIND/2._DKIND + & + k54 * DI * H2I /2._DKIND/2._DKIND +#ifdef GRACKLE_MD + & + k56 * DI * HM /2._DKIND +#else + & + 2._DKIND*k56 * DI * HM /2._DKIND +#endif + & ) + acoef = k53 * HII + & + k55 * HI +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 3._DKIND * ( 0._DKIND + & + k125 * HDII * HI / 3._DKIND + & + k137 * DM * HI / 2._DKIND + & ) + endif +#endif + dspdot(12) = dspdot(12) + (scoef - acoef * HDI) + + endif + +#ifdef GRACKLE_MD +! --- (D2) Now do extra 3-species for minor primordial species --- +! + if (ispecies .gt. 3) then + +! 1) DM + + scoef = + & k132 * DI * de + & + k135 * HM * DI + acoef = + & k133 * DII / 2._DKIND + & + k134 * HII + & + k136 * HI + & + k137 * HI + + dspdot(13) = dspdot(13) + (scoef - acoef * DM) + + +! 2) HDII + + scoef = 3._DKIND * ( + & k129 * DI * HII / 2._DKIND + & + k130 * DII * HI / 2._DKIND + & ) + acoef = + & k125 * HI + & + k131 * de + + dspdot(14) = dspdot(14) + (scoef - acoef * HDII) + + +! 3) HeHII + + scoef = 5._DKIND * ( + & k148 * HeI * HII / 4._DKIND + & + k149 * HeI * HII / 4._DKIND + & + k150 * HeI * H2II / 8._DKIND + & + k151 * HeII * HI / 4._DKIND + & ) + acoef = + & k152 * HI + & + k153 * de + + dspdot(15) = dspdot(15) + (scoef - acoef * HeHII) + + endif + +! --- (D3) Now do metal species --- +! + if ( (imchem .eq. 1) + & .and. (metal .gt. 1.d-9 * d) ) then + +C***** CI ********** + scoef = 0._DKIND + 12._DKIND * ( 0._DKIND + & + kz15 * HI * CH / 13._DKIND + & + kz44 * CII * de / 12._DKIND + & ) + acoef = 0._DKIND + & + kz20 * H2I / 2._DKIND + & + kz27 * HI + & + kz28 * OH / 17._DKIND + & + kz29 * O2 / 32._DKIND + & + kz51 * H2I / 2._DKIND + if(igrgr .eq. 1) then + acoef = acoef + & + kd5 / CI * 12._DKIND + endif + + dspdot(16) = dspdot(16) + (scoef - acoef * CI) + + + +C***** CII ********** + scoef = 0._DKIND + 12._DKIND * ( 0._DKIND + & ) + acoef = 0._DKIND + & + kz37 * OH / 17._DKIND + & + kz38 * O2 / 32._DKIND + & + kz44 * de + + dspdot(17) = dspdot(17) + (scoef - acoef * CII) + + + +C***** CO ********** + scoef = 0._DKIND + 28._DKIND * ( 0._DKIND + & + kz28 * CI * OH / 204._DKIND + & + kz29 * CI * O2 / 384._DKIND + & + kz32 * OI * CH / 208._DKIND + & + kz38 * CII * O2 / 384._DKIND + & + kz43 * COII * HI / 28._DKIND + & ) + acoef = 0._DKIND + & + kz26 * OH / 17._DKIND + + dspdot(18) = dspdot(18) + (scoef - acoef * CO) + + + +C***** CO2 ********** + scoef = 0._DKIND + 44._DKIND * ( 0._DKIND + & + kz26 * OH * CO / 476._DKIND + & ) + acoef = 0._DKIND + + dspdot(19) = dspdot(19) + (scoef - acoef * CO2) + + + +C***** OI ********** + scoef = 0._DKIND + 16._DKIND * ( 0._DKIND + & + kz17 * HI * OH / 17._DKIND + & + kz19 * HI * O2 / 32._DKIND + & + kz25 * OH * OH / 289._DKIND + & + kz29 * CI * O2 / 384._DKIND + & + kz39 * OII * HI / 16._DKIND + & + kz45 * OII * de / 16._DKIND + & + kz47 * H2OII * de / 18._DKIND + & + kz50 * O2II * de / 16._DKIND + & + kz53 * SiI * O2 / 896._DKIND + & ) + acoef = 0._DKIND + & + kz21 * H2I / 2._DKIND + & + kz22 * HII + & + kz30 * HI + & + kz31 * OI / 8._DKIND + & + kz32 * CH / 13._DKIND + & + kz33 * OH / 17._DKIND + + dspdot(20) = dspdot(20) + (scoef - acoef * OI) + + + +C***** OH ********** + scoef = 0._DKIND + 17._DKIND * ( 0._DKIND + & + kz18 * HI * H2O / 18._DKIND + & + kz19 * HI * O2 / 32._DKIND + & + kz21 * OI * H2I / 32._DKIND + & + kz30 * OI * HI / 16._DKIND + & + kz46 * H2OII * de / 18._DKIND + & + kz49 * H3OII * de / 19._DKIND + & ) + acoef = 0._DKIND + & + kz17 * HI + & + kz24 * H2I / 2._DKIND + & + kz25 * OH / 8.5_DKIND + & + kz26 * CO / 28._DKIND + & + kz28 * CI / 12._DKIND + & + kz33 * OI / 16._DKIND + & + kz34 * HII + & + kz37 * CII / 12._DKIND + & + kz52 * SiI / 28._DKIND + & + kz54 * SiOI / 44._DKIND + + dspdot(21) = dspdot(21) + (scoef - acoef * OH) + + + +C***** H2O ********** + scoef = 0._DKIND + 18._DKIND * ( 0._DKIND + & + kz24 * H2I * OH / 34._DKIND + & + kz25 * OH * OH / 289._DKIND + & + kz48 * H3OII * de / 19._DKIND + & ) + acoef = 0._DKIND + & + kz18 * HI + & + kz35 * HII + if(igrgr .eq. 1) then + acoef = acoef + & + kd2 / H2O * 18._DKIND * 3._DKIND + & + kd3 / H2O * 18._DKIND * 2._DKIND + & + kd4 / H2O * 18._DKIND * 4._DKIND + & + kd7 / H2O * 18._DKIND + & + kd9 / H2O * 18._DKIND * 3._DKIND + endif + + dspdot(22) = dspdot(22) + (scoef - acoef * H2O) + + + +C***** O2 ********** + scoef = 0._DKIND + 32._DKIND * ( 0._DKIND + & + kz31 * OI * OI / 256._DKIND + & + kz33 * OI * OH / 272._DKIND + & ) + acoef = 0._DKIND + & + kz19 * HI + & + kz29 * CI / 12._DKIND + & + kz36 * HII + & + kz38 * CII / 12._DKIND + & + kz53 * SiI / 28._DKIND + + dspdot(23) = dspdot(23) + (scoef - acoef * O2) + + + +C***** SiI ********** + scoef = 0._DKIND + 28._DKIND * ( 0._DKIND + & ) + acoef = 0._DKIND + & + kz52 * OH / 17._DKIND + & + kz53 * O2 / 32._DKIND + if (igrgr .eq. 1) then + acoef = acoef + & + kd0 / SiI * 28._DKIND + endif + + dspdot(24) = dspdot(24) + (scoef - acoef * SiI) + + + +C***** SiOI ********** + scoef = 0._DKIND + 44._DKIND * ( 0._DKIND + & + kz52 * SiI * OH / 476._DKIND + & + kz53 * SiI * O2 / 896._DKIND + & ) + acoef = 0._DKIND + & + kz54 * OH / 17._DKIND + if(igrgr .eq. 1) then + acoef = acoef + & + kd2 / SiOI * 44._DKIND + & + kd3 / SiOI * 44._DKIND + endif + + dspdot(25) = dspdot(25) + (scoef - acoef * SiOI) + + + +C***** SiO2I ********** + scoef = 0._DKIND + 60._DKIND * ( 0._DKIND + & + kz54 * SiOI * OH / 748._DKIND + & ) + acoef = 0._DKIND + if(igrgr .eq. 1) then + acoef = acoef + & + kd6 / SiO2I * 60._DKIND + endif + + dspdot(26) = dspdot(26) + (scoef - acoef * SiO2I) + + + +C***** CH ********** + scoef = 0._DKIND + 13._DKIND * ( 0._DKIND + & + kz16 * HI * CH2 / 14._DKIND + & + kz20 * CI * H2I / 24._DKIND + & + kz27 * CI * HI / 12._DKIND + & ) + acoef = 0._DKIND + & + kz15 * HI + & + kz23 * H2I / 2._DKIND + & + kz32 * OI / 16._DKIND + + dspdot(27) = dspdot(27) + (scoef - acoef * CH) + + + +C***** CH2 ********** + scoef = 0._DKIND + 14._DKIND * ( 0._DKIND + & + kz23 * H2I * CH / 26._DKIND + & + kz51 * H2I * CI / 24._DKIND + & ) + acoef = 0._DKIND + & + kz16 * HI + + dspdot(28) = dspdot(28) + (scoef - acoef * CH2) + + + +C***** COII ********** + scoef = 0._DKIND + 28._DKIND * ( 0._DKIND + & + kz37 * CII * OH / 204._DKIND + & ) + acoef = 0._DKIND + & + kz43 * HI + + dspdot(29) = dspdot(29) + (scoef - acoef * COII) + + + +C***** OII ********** + scoef = 0._DKIND + 16._DKIND * ( 0._DKIND + & + kz22 * HII * OI / 16._DKIND + & + kz38 * CII * O2 / 384._DKIND + & ) + acoef = 0._DKIND + & + kz39 * HI + & + kz40 * H2I / 2._DKIND + & + kz45 * de + + dspdot(30) = dspdot(30) + (scoef - acoef * OII) + + + +C***** OHII ********** + scoef = 0._DKIND + 17._DKIND * ( 0._DKIND + & + kz34 * HII * OH / 17._DKIND + & + kz40 * OII * H2I / 32._DKIND + & ) + acoef = 0._DKIND + & + kz41 * H2I / 2._DKIND + + dspdot(31) = dspdot(31) + (scoef - acoef * OHII) + + + +C***** H2OII ********** + scoef = 0._DKIND + 18._DKIND * ( 0._DKIND + & + kz35 * HII * H2O / 18._DKIND + & + kz41 * OHII * H2I / 34._DKIND + & ) + acoef = 0._DKIND + & + kz42 * H2I / 2._DKIND + & + kz46 * de + & + kz47 * de + + dspdot(32) = dspdot(32) + (scoef - acoef * H2OII) + + + +C***** H3OII ********** + scoef = 0._DKIND + 19._DKIND * ( 0._DKIND + & + kz42 * H2OII * H2I / 36._DKIND + & ) + acoef = 0._DKIND + & + kz48 * de + & + kz49 * de + + dspdot(33) = dspdot(33) + (scoef - acoef * H3OII) + + + +C***** O2II ********** + scoef = 0._DKIND + 32._DKIND * ( 0._DKIND + & + kz36 * HII * O2 / 32._DKIND + & ) + acoef = 0._DKIND + & + kz50 * de + + dspdot(34) = dspdot(34) + (scoef - acoef * O2II) + + + endif + +! --- (D4) Now do dust species --- +! + if ( (igrgr .eq. 1) + & .and. (metal .gt. 1.d-9 * d) ) then + +C***** Mg ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd2 / Mg * 24._DKIND * 2._DKIND + & + kd3 / Mg * 24._DKIND + & + kd7 / Mg * 24._DKIND + + dspdot(35) = dspdot(35) + (scoef - acoef * Mg) + + + +C***** Al ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd9 / Al * 27._DKIND * 2._DKIND + + dspdot(36) = dspdot(36) + (scoef - acoef * Al) + + + +C***** S ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd8 / S * 32._DKIND + + dspdot(37) = dspdot(37) + (scoef - acoef * S) + + + +C***** Fe ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd1 / Fe * 56._DKIND + & + kd4 / Fe * 56._DKIND * 3._DKIND + & + kd8 / Fe * 56._DKIND + + dspdot(38) = dspdot(38) + (scoef - acoef * Fe) + + + +C***** SiM ********** + scoef = 0._DKIND + scoef = scoef + & + kd0 * 28._DKIND + acoef = 0._DKIND + + dspdot(39) = dspdot(39) + (scoef - acoef * SiM) + + + +C***** FeM ********** + scoef = 0._DKIND + scoef = scoef + & + kd1 * 56._DKIND + acoef = 0._DKIND + + dspdot(40) = dspdot(40) + (scoef - acoef * FeM) + + + +C***** Mg2SiO4 ********** + scoef = 0._DKIND + scoef = scoef + & + kd2 * 140._DKIND + acoef = 0._DKIND + + dspdot(41) = dspdot(41) + (scoef - acoef * Mg2SiO4) + + + +C***** MgSiO3 ********** + scoef = 0._DKIND + scoef = scoef + & + kd3 * 100._DKIND + acoef = 0._DKIND + + dspdot(42) = dspdot(42) + (scoef - acoef * MgSiO3) + + + +C***** Fe3O4 ********** + scoef = 0._DKIND + scoef = scoef + & + kd4 * 232._DKIND + acoef = 0._DKIND + + dspdot(43) = dspdot(43) + (scoef - acoef * Fe3O4) + + + +C***** AC ********** + scoef = 0._DKIND + scoef = scoef + & + kd5 * 12._DKIND + acoef = 0._DKIND + + dspdot(44) = dspdot(44) + (scoef - acoef * AC) + + + +C***** SiO2D ********** + scoef = 0._DKIND + scoef = scoef + & + kd6 * 60._DKIND + acoef = 0._DKIND + + dspdot(45) = dspdot(45) + (scoef - acoef * SiO2D) + + + +C***** MgO ********** + scoef = 0._DKIND + scoef = scoef + & + kd7 * 40._DKIND + acoef = 0._DKIND + + dspdot(46) = dspdot(46) + (scoef - acoef * MgO) + + + +C***** FeS ********** + scoef = 0._DKIND + scoef = scoef + & + kd8 * 88._DKIND + acoef = 0._DKIND + + dspdot(47) = dspdot(47) + (scoef - acoef * FeS) + + + +C***** Al2O3 ********** + scoef = 0._DKIND + scoef = scoef + & + kd9 * 102._DKIND + acoef = 0._DKIND + + dspdot(48) = dspdot(48) + (scoef - acoef * Al2O3) + + + endif +#endif + +!#ifdef JIKKEN +!! dspdot(14) = +!! & - dspdot(10) / 2._DKIND * 3.d0 +!! & - dspdot(11) / 2._DKIND * 3.d0 +!! & - dspdot(12) +!! & - dspdot(13) / 2._DKIND * 3.d0 + +!! dspdot( 1) = +!! & dspdot( 3) +!! & + dspdot( 5) / 4._DKIND +!! & + dspdot( 6) / 4._DKIND * 2.d0 +!! & - dspdot( 7) +!! & + dspdot( 9) / 2._DKIND +!! & + dspdot(11) / 2._DKIND +!! & - dspdot(13) / 2._DKIND +!! & + dspdot(14) / 3._DKIND +!! & + dspdot(15) / 5._DKIND +!!#endif + + if (output.eq.0) then +!!! write(*,*) 'CHECKA', d*dom, tgas +!!! & , de/d +!!! & , DM/d/2.d0 +!!! & , HDII/d/3.d0 +!!! write(*,*) 'CHECKB', d*dom, tgas +!!! & , dspdot( 1)/d*dtit +!!! & , dspdot(13)/d*dtit/2.d0 +!!! & , dspdot(14)/d*dtit/3.d0 +! write(*,*) 0.75*d*dom +! & , dspdot( 1) * dom / tbase1 +! & , dspdot( 3) * dom / tbase1 +! & , dspdot( 5) * dom / 4._DKIND / tbase1 +! & , dspdot( 6) * dom / 2._DKIND / tbase1 +! & , dspdot( 7) * dom / tbase1 +! & , dspdot( 9) * dom / 2._DKIND / tbase1 +! & , dspdot(11) * dom / 2._DKIND / tbase1 +! & , dspdot(13) * dom / 2._DKIND / tbase1 +! & , dspdot(14) * dom / 3._DKIND / tbase1 +! & , dspdot(15) * dom / 5._DKIND / tbase1 +!! write(*,'(E23.15,6E13.5)') 0.75*d*dom +!! & , dspdot(10)/0.75/d/ 2._DKIND * dtit +!! & , dspdot(11)/0.75/d/ 2._DKIND * dtit +!! & , dspdot(12)/0.75/d/ 3._DKIND * dtit +!! & , dspdot(13)/0.75/d/ 2._DKIND * dtit +!! & , dspdot(14)/0.75/d/ 3._DKIND * dtit +!! & , dspdot(10)/0.75/d/ 2._DKIND * dtit +!! & + dspdot(11)/0.75/d/ 2._DKIND * dtit +!! & + dspdot(12)/0.75/d/ 3._DKIND * dtit +!! & + dspdot(13)/0.75/d/ 2._DKIND * dtit +!! & + dspdot(14)/0.75/d/ 3._DKIND * dtit + endif + return + end +#endif diff --git a/src/clib/lookup_dust_rates1d.F b/src/clib/lookup_dust_rates1d.F new file mode 100644 index 00000000..65eaee83 --- /dev/null +++ b/src/clib/lookup_dust_rates1d.F @@ -0,0 +1,323 @@ +#ifdef GRACKLE_MD +#include "phys_const.def" + +! Compute grain size increment + + subroutine lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FSN_SiM, FSN_FeM, FSN_Mg2SiO4, FSN_MgSiO3 + & , FSN_Fe3O4, FSN_AC, FSN_SiO2D, FSN_MgO + & , FSN_FeS, FSN_Al2O3 + & , SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 + & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO + & , SN_fFeS, SN_fAl2O3 + & , SN_N, SN_Size + & , SN_D, SN_T, SN_dD, SN_dT + & , SN_RSiM, SN_RFeM, SN_RMg2SiO4, SN_RMgSiO3 + & , SN_RFe3O4, SN_RAC, SN_RSiO2D, SN_RMgO + & , SN_RFeS, SN_RAl2O3 + & , SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 + & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO + & , SN_dRFeS, SN_dRAl2O3 + & , RSN_SiM, RSN_FeM, RSN_Mg2SiO4, RSN_MgSiO3 + & , RSN_Fe3O4, RSN_AC, RSN_SiO2D, RSN_MgO + & , RSN_FeS, RSN_Al2O3 + & , RSN + & ) + + implicit NONE +#include "grackle_fortran_types.def" +! in + logical itmask(in) + integer in, jn, kn, is, ie, j, k + real*8 logrho(in), logT(in) + real*8 FSN_SiM(in), FSN_FeM(in), FSN_Mg2SiO4(in), FSN_MgSiO3(in) + & , FSN_Fe3O4(in), FSN_AC(in), FSN_SiO2D(in), FSN_MgO(in) + & , FSN_FeS(in), FSN_Al2O3(in) + real*8 SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 + & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO + & , SN_fFeS, SN_fAl2O3 +! table + integer SN_N(3), SN_Size + real*8 SN_D(SN_N(1)), SN_T(SN_N(2)), SN_dD, SN_dT + real*8 SN_RSiM(SN_N(3)), SN_RFeM(SN_N(3)) + & , SN_RMg2SiO4(SN_N(3)), SN_RMgSiO3(SN_N(3)) + & , SN_RFe3O4(SN_N(3)), SN_RAC(SN_N(3)) + & , SN_RSiO2D(SN_N(3)), SN_RMgO(SN_N(3)) + & , SN_RFeS(SN_N(3)), SN_RAl2O3(SN_N(3)) + real*8 SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 + & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO + & , SN_dRFeS, SN_dRAl2O3 + real*8 RSN_SiM(SN_Size), RSN_FeM(SN_Size) + & , RSN_Mg2SiO4(SN_Size), RSN_MgSiO3(SN_Size) + & , RSN_Fe3O4(SN_Size), RSN_AC(SN_Size) + & , RSN_SiO2D(SN_Size), RSN_MgO(SN_Size) + & , RSN_FeS(SN_Size), RSN_Al2O3(SN_Size) +! out + real*8 RSN(in) +! local + integer i + real*8 log_R + + do i = is+1, ie+1 + if ( itmask(i) ) then + + RSN(i) = 0.d0 + + if (SN_fSiM .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_SiM(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RSiM, SN_dRSiM, + & int8(SN_Size), RSN_SiM, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fFeM .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_FeM(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RFeM, SN_dRFeM, + & int8(SN_Size), RSN_FeM, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fMg2SiO4 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_Mg2SiO4(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RMg2SiO4, SN_dRMg2SiO4, + & int8(SN_Size), RSN_Mg2SiO4, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fMgSiO3 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_MgSiO3(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RMgSiO3, SN_dRMgSiO3, + & int8(SN_Size), RSN_MgSiO3, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fFe3O4 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_Fe3O4(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RFe3O4, SN_dRFe3O4, + & int8(SN_Size), RSN_Fe3O4, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fAC .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_AC(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RAC, SN_dRAC, + & int8(SN_Size), RSN_AC, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fSiO2D .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_SiO2D(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RSiO2D, SN_dRSiO2D, + & int8(SN_Size), RSN_SiO2D, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fMgO .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_MgO(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RMgO, SN_dRMgO, + & int8(SN_Size), RSN_MgO, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fFeS .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_FeS(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RFeS, SN_dRFeS, + & int8(SN_Size), RSN_FeS, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + if (SN_fAl2O3 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_Al2O3(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RAl2O3, SN_dRAl2O3, + & int8(SN_Size), RSN_Al2O3, log_R) + RSN(i) = RSN(i) + 1.d1**(log_R) + endif + + endif + enddo + + return + end + + +! ------------------------------------------------------------------ +! Compute grain growth rate + + subroutine lookup_grain_growth_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FSN_SiM, FSN_FeM, FSN_Mg2SiO4, FSN_MgSiO3 + & , FSN_Fe3O4, FSN_AC, FSN_SiO2D, FSN_MgO + & , FSN_FeS, FSN_Al2O3 + & , metal_SN + & , SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 + & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO + & , SN_fFeS, SN_fAl2O3 + & , SN_N, SN_Size + & , SN_D, SN_T, SN_dD, SN_dT + & , SN_RSiM, SN_RFeM, SN_RMg2SiO4, SN_RMgSiO3 + & , SN_RFe3O4, SN_RAC, SN_RSiO2D, SN_RMgO + & , SN_RFeS, SN_RAl2O3 + & , SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 + & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO + & , SN_dRFeS, SN_dRAl2O3 + & , KSN_SiM, KSN_FeM, KSN_Mg2SiO4, KSN_MgSiO3 + & , KSN_Fe3O4, KSN_AC, KSN_SiO2D, KSN_MgO + & , KSN_FeS, KSN_Al2O3 + & , kd0, kd1, kd2, kd3, kd4 + & , kd5, kd6, kd7, kd8, kd9 + & ) + + implicit NONE +#include "grackle_fortran_types.def" +! in + logical itmask(in) + integer in, jn, kn, is, ie, j, k + real*8 logrho(in), logT(in) + real*8 FSN_SiM(in), FSN_FeM(in), FSN_Mg2SiO4(in), FSN_MgSiO3(in) + & , FSN_Fe3O4(in), FSN_AC(in), FSN_SiO2D(in), FSN_MgO(in) + & , FSN_FeS(in), FSN_Al2O3(in) + R_PREC metal_SN(in,jn,kn) + real*8 SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 + & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO + & , SN_fFeS, SN_fAl2O3 +! table + integer SN_N(3), SN_Size + real*8 SN_D(SN_N(1)), SN_T(SN_N(2)), SN_dD, SN_dT + real*8 SN_RSiM(SN_N(3)), SN_RFeM(SN_N(3)) + & , SN_RMg2SiO4(SN_N(3)), SN_RMgSiO3(SN_N(3)) + & , SN_RFe3O4(SN_N(3)), SN_RAC(SN_N(3)) + & , SN_RSiO2D(SN_N(3)), SN_RMgO(SN_N(3)) + & , SN_RFeS(SN_N(3)), SN_RAl2O3(SN_N(3)) + real*8 SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 + & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO + & , SN_dRFeS, SN_dRAl2O3 + real*8 KSN_SiM(SN_Size), KSN_FeM(SN_Size) + & , KSN_Mg2SiO4(SN_Size), KSN_MgSiO3(SN_Size) + & , KSN_Fe3O4(SN_Size), KSN_AC(SN_Size) + & , KSN_SiO2D(SN_Size), KSN_MgO(SN_Size) + & , KSN_FeS(SN_Size), KSN_Al2O3(SN_Size) +! out + real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) + & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) +! local + integer i + real*8 log_kgg + + do i = is+1, ie+1 + if ( itmask(i) ) then + if ( metal_SN(i,j,k) .gt. 0._DKIND ) then + + if (SN_fSiM .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_SiM(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RSiM, SN_dRSiM, + & int8(SN_Size), KSN_SiM, log_kgg) + kd0(i) = 1.d1**(log_kgg) + else + kd0(i) = 0.d0 + endif + + if (SN_fFeM .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_FeM(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RFeM, SN_dRFeM, + & int8(SN_Size), KSN_FeM, log_kgg) + kd1(i) = 1.d1**(log_kgg) + else + kd1(i) = 0.d0 + endif + + if (SN_fMg2SiO4 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_Mg2SiO4(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RMg2SiO4, SN_dRMg2SiO4, + & int8(SN_Size), KSN_Mg2SiO4, log_kgg) + kd2(i) = 1.d1**(log_kgg) + else + kd2(i) = 0.d0 + endif + + if (SN_fMgSiO3 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_MgSiO3(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RMgSiO3, SN_dRMgSiO3, + & int8(SN_Size), KSN_MgSiO3, log_kgg) + kd3(i) = 1.d1**(log_kgg) + else + kd3(i) = 0.d0 + endif + + if (SN_fFe3O4 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_Fe3O4(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RFe3O4, SN_dRFe3O4, + & int8(SN_Size), KSN_Fe3O4, log_kgg) + kd4(i) = 1.d1**(log_kgg) + else + kd4(i) = 0.d0 + endif + + if (SN_fAC .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_AC(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RAC, SN_dRAC, + & int8(SN_Size), KSN_AC, log_kgg) + kd5(i) = 1.d1**(log_kgg) + else + kd5(i) = 0.d0 + endif + + if (SN_fSiO2D .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_SiO2D(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RSiO2D, SN_dRSiO2D, + & int8(SN_Size), KSN_SiO2D, log_kgg) + kd6(i) = 1.d1**(log_kgg) + else + kd6(i) = 0.d0 + endif + + if (SN_fMgO .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_MgO(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RMgO, SN_dRMgO, + & int8(SN_Size), KSN_MgO, log_kgg) + kd7(i) = 1.d1**(log_kgg) + else + kd7(i) = 0.d0 + endif + + if (SN_fFeS .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_FeS(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RFeS, SN_dRFeS, + & int8(SN_Size), KSN_FeS, log_kgg) + kd8(i) = 1.d1**(log_kgg) + else + kd8(i) = 0.d0 + endif + + if (SN_fAl2O3 .gt. 0.d0) then + call interpolate_3D_g( + & logrho(i), logT(i), FSN_Al2O3(i), int8(SN_N), + & SN_D, SN_dD, SN_T, SN_dT, SN_RAl2O3, SN_dRAl2O3, + & int8(SN_Size), KSN_Al2O3, log_kgg) + kd9(i) = 1.d1**(log_kgg) + else + kd9(i) = 0.d0 + endif + + endif + endif + enddo + + return + end + +#endif diff --git a/src/clib/scopy.sh b/src/clib/scopy.sh new file mode 100644 index 00000000..cb38c2fa --- /dev/null +++ b/src/clib/scopy.sh @@ -0,0 +1,47 @@ +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_grain_size_increment_1d.F _calc_grain_size_increment_1d.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_dust_pop3_c30.c _calc_rates_dust_pop3_c30.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_dust_pop3_f13.c _calc_rates_dust_pop3_f13.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_g.F _calc_rates_g.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_md.c _calc_rates_md.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_cooling_time.c _calculate_cooling_time.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_gamma.c _calculate_gamma.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_pressure.c _calculate_pressure.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_temperature.c _calculate_temperature.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/cool1d_multi_g.F _cool1d_multi_g.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/cool_multi_time_g.F _cool_multi_time_g.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle_chemistry_data.h _grackle_chemistry_data.h +#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle_fortran_interface.def _grackle_fortran_interface.def +#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle.h _grackle.h +#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle_types.h _grackle_types.h +#rsync -truv lab:/home/genchiaki/grackle/src/clib/initialize_chemistry_data.c _initialize_chemistry_data.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/lookup_cool_rates0d.F _lookup_cool_rates0d.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/lookup_dust_rates1d.F _lookup_dust_rates1d.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.mach.hive-gcc _Make.mach.hive-gcc +#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.mach.linux-gnu _Make.mach.linux-gnu +#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.mach.win10 _Make.mach.win10 +#rsync -truv lab:/home/genchiaki/grackle/src/clib/set_default_chemistry_parameters.c _set_default_chemistry_parameters.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/solve_chemistry.c _solve_chemistry.c +#rsync -truv lab:/home/genchiaki/grackle/src/clib/solve_rate_cool_g.F _solve_rate_cool_g.F + rsync -truv lab:/home/genchiaki/grackle/src/clib/gaussj_g.F gaussj_g.F + rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.config.objects _Make.config.objects + +#mv _calc_rates_g.F calc_rates_g.F +#mv _calculate_cooling_time.c calculate_cooling_time.c +#mv _calculate_gamma.c calculate_gamma.c +#mv _calculate_pressure.c calculate_pressure.c +#mv _calculate_temperature.c calculate_temperature.c +#mv _cool1d_multi_g.F cool1d_multi_g.F +#mv _cool_multi_time_g.F cool_multi_time_g.F +#mv _grackle_chemistry_data.h grackle_chemistry_data.h +#mv _grackle_fortran_interface.def grackle_fortran_interface.def +#mv _grackle.h grackle.h +#mv _grackle_types.h grackle_types.h +#mv _initialize_chemistry_data.c initialize_chemistry_data.c +#mv _lookup_cool_rates0d.F lookup_cool_rates0d.F +#mv _lookup_dust_rates1d.F lookup_dust_rates1d.F +#mv _Make.mach.hive-gcc Make.mach.hive-gcc +#mv _Make.mach.linux-gnu Make.mach.linux-gnu +#mv _set_default_chemistry_parameters.c set_default_chemistry_parameters.c +#mv _solve_chemistry.c solve_chemistry.c +#mv _solve_rate_cool_g.F solve_rate_cool_g.F +#mv _Make.config.objects Make.config.objects diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index 0f0eb4d1..4d02de40 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -46,6 +46,11 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.metal_cooling = FALSE; my_chemistry.h2_on_dust = FALSE; my_chemistry.use_dust_density_field = FALSE; +#ifdef GRACKLE_MD + my_chemistry.metal_chemistry = FALSE; + my_chemistry.grain_growth = FALSE; + my_chemistry.metal_pop3 = FALSE; +#endif my_chemistry.cmb_temperature_floor = TRUE; my_chemistry.grackle_data_file = ""; @@ -88,6 +93,34 @@ chemistry_data _set_default_chemistry_parameters(void) cooling tables. */ my_chemistry.SolarMetalFractionByMass = 0.01295; // Cloudy v13 abundances +#ifdef GRACKLE_MD + my_chemistry. CarbonFractionToMetalByMass = 1.69793e-01; + my_chemistry. OxygenFractionToMetalByMass = 4.15646e-01; + my_chemistry. MagnesiumFractionToMetalByMass = 3.19126e-02; + my_chemistry. AluminiumFractionToMetalByMass = 2.85361e-03; + my_chemistry. SiliconFractionToMetalByMass = 3.50363e-02; + my_chemistry. SulfurFractionToMetalByMass = 2.06909e-02; + my_chemistry. IronFractionToMetalByMass = 6.15987e-02; + + my_chemistry. CarbonCondensationRate = 7.20000e-01; + my_chemistry. OxygenCondensationRate = 4.60000e-01; + my_chemistry. MagnesiumCondensationRate = 1.00000e+00; + my_chemistry. AluminiumCondensationRate = 0.00000e+00; + my_chemistry. SiliconCondensationRate = 9.00000e-01; + my_chemistry. SulfurCondensationRate = 1.00000e+00; + my_chemistry. IronCondensationRate = 1.00000e+00; + + my_chemistry. MetSiliconFractionToMetalByMass = 1.0e-10; + my_chemistry. MetIronFractionToMetalByMass = 1.0e-10; + my_chemistry. ForsteriteFractionToMetalByMass = 1.0e-10; + my_chemistry. EnstatiteFractionToMetalByMass = 1.0e-10; + my_chemistry. MagnetiteFractionToMetalByMass = 1.0e-10; + my_chemistry. ACarbonFractionToMetalByMass = 1.0e-10; + my_chemistry. SilicaFractionToMetalByMass = 1.0e-10; + my_chemistry. MagnesiaFractionToMetalByMass = 1.0e-10; + my_chemistry. TroiliteFractionToMetalByMass = 1.0e-10; + my_chemistry. AluminaFractionToMetalByMass = 1.0e-10; +#endif /* The dust to gas ratio in local molecular clouds. diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index c17080bc..581f80c0 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -82,7 +82,140 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( long long *metDataSize, double *metCooling, double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, - int *iisrffield, gr_float* isrf_habing); + int *iisrffield, gr_float* isrf_habing +#ifdef GRACKLE_MD + , int *imchem, int *igrgr + , gr_float *DM, gr_float *HDII, gr_float *HeHII + , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 + , gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2 + , gr_float *SiI, gr_float *SiOI, gr_float *SiO2I + , gr_float *CH, gr_float *CH2, gr_float *COII, gr_float *OII + , gr_float *OHII, gr_float *H2OII, gr_float *H3OII, gr_float *O2II + , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe + , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 + , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 + , double *CtoZ, double *OtoZ, double *MgtoZ, double *AltoZ, double *SitoZ + , double *StoZ, double *FetoZ + , double *fconC, double *fconO, double *fconMg, double *fconAl, double *fconSi + , double *fconS, double *fconFe + , double *k125a, double *k129a, double *k130a, double *k131a, double *k132a + , double *k133a, double *k134a, double *k135a, double *k136a, double *k137a + , double *k148a, double *k149a, double *k150a, double *k151a, double *k152a + , double *k153a + , double *kz15a, double *kz16a, double *kz17a, double *kz18a, double *kz19a + , double *kz20a, double *kz21a, double *kz22a, double *kz23a, double *kz24a + , double *kz25a, double *kz26a, double *kz27a, double *kz28a, double *kz29a + , double *kz30a, double *kz31a, double *kz32a, double *kz33a, double *kz34a + , double *kz35a, double *kz36a, double *kz37a, double *kz38a, double *kz39a + , double *kz40a, double *kz41a, double *kz42a, double *kz43a, double *kz44a + , double *kz45a, double *kz46a, double *kz47a, double *kz48a, double *kz49a + , double *kz50a, double *kz51a, double *kz52a, double *kz53a, double *kz54a + , double *cieY06 + , int *LH2_N, int *LH2_Size + , double *LH2_D, double *LH2_T, double *LH2_H + , double *LH2_dD, double *LH2_dT, double *LH2_dH, double *LH2_L + , int *LHD_N, int *LHD_Size + , double *LHD_D, double *LHD_T, double *LHD_H + , double *LHD_dD, double *LHD_dT, double *LHD_dH, double *LHD_L + , int *LCI_N, int *LCI_Size + , double *LCI_D, double *LCI_T, double *LCI_H + , double *LCI_dD, double *LCI_dT, double *LCI_dH, double *LCI_L + , int *LCII_N, int *LCII_Size + , double *LCII_D, double *LCII_T, double *LCII_H + , double *LCII_dD, double *LCII_dT, double *LCII_dH, double *LCII_L + , int *LOI_N, int *LOI_Size + , double *LOI_D, double *LOI_T, double *LOI_H + , double *LOI_dD, double *LOI_dT, double *LOI_dH, double *LOI_L + , int *LCO_N, int *LCO_Size + , double *LCO_D, double *LCO_T, double *LCO_H + , double *LCO_dD, double *LCO_dT, double *LCO_dH, double *LCO_L + , int *LOH_N, int *LOH_Size + , double *LOH_D, double *LOH_T, double *LOH_H + , double *LOH_dD, double *LOH_dT, double *LOH_dH, double *LOH_L + , int *LH2O_N, int *LH2O_Size + , double *LH2O_D, double *LH2O_T, double *LH2O_H + , double *LH2O_dD, double *LH2O_dT, double *LH2O_dH, double *LH2O_L + , int *alphap_N, int *alphap_Size + , double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT + , double *alphap_Data + , int *grain_N, int *grain_Size + , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT + , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain + , int *impop3 + , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl + , double *C30_XSi, double *C30_XS, double *C30_XFe + , double *C30_fC , double *C30_fO, double *C30_fMg, double *C30_fAl + , double *C30_fSi, double *C30_fS, double *C30_fFe + , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 + , double *C30_fFe3O4, double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO + , double *C30_fFeS, double *C30_fAl2O3 + , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 + , double *C30_r0Fe3O4, double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO + , double *C30_r0FeS, double *C30_r0Al2O3 + , double *C30_a0SiM, double *C30_a0FeM, double *C30_a0Mg2SiO4, double *C30_a0MgSiO3 + , double *C30_a0Fe3O4, double *C30_a0AC, double *C30_a0SiO2D, double *C30_a0MgO + , double *C30_a0FeS, double *C30_a0Al2O3 + , double *C30_v0SiM, double *C30_v0FeM, double *C30_v0Mg2SiO4, double *C30_v0MgSiO3 + , double *C30_v0Fe3O4, double *C30_v0AC, double *C30_v0SiO2D, double *C30_v0MgO + , double *C30_v0FeS, double *C30_v0Al2O3 + , int *C30_N, int *C30_Size + , double *C30_D, double *C30_T, double *C30_dD, double *C30_dT + , double *C30_RSiM, double *C30_RFeM, double *C30_RMg2SiO4, double *C30_RMgSiO3 + , double *C30_RFe3O4, double *C30_RAC, double *C30_RSiO2D, double *C30_RMgO + , double *C30_RFeS, double *C30_RAl2O3 + , double *C30_dRSiM, double *C30_dRFeM, double *C30_dRMg2SiO4, double *C30_dRMgSiO3 + , double *C30_dRFe3O4, double *C30_dRAC, double *C30_dRSiO2D, double *C30_dRMgO + , double *C30_dRFeS, double *C30_dRAl2O3 + , double *HC30_SiM, double *HC30_FeM, double *HC30_Mg2SiO4, double *HC30_MgSiO3 + , double *HC30_Fe3O4, double *HC30_AC, double *HC30_SiO2D, double *HC30_MgO + , double *HC30_FeS, double *HC30_Al2O3 + , double *OC30_SiM, double *OC30_FeM, double *OC30_Mg2SiO4, double *OC30_MgSiO3 + , double *OC30_Fe3O4, double *OC30_AC, double *OC30_SiO2D, double *OC30_MgO + , double *OC30_FeS, double *OC30_Al2O3 + , double *LC30_SiM, double *LC30_FeM, double *LC30_Mg2SiO4, double *LC30_MgSiO3 + , double *LC30_Fe3O4, double *LC30_AC, double *LC30_SiO2D, double *LC30_MgO + , double *LC30_FeS, double *LC30_Al2O3 + , double *KC30_SiM, double *KC30_FeM, double *KC30_Mg2SiO4, double *KC30_MgSiO3 + , double *KC30_Fe3O4, double *KC30_AC, double *KC30_SiO2D, double *KC30_MgO + , double *KC30_FeS, double *KC30_Al2O3 + , double *F13_XC , double *F13_XO, double *F13_XMg, double *F13_XAl + , double *F13_XSi, double *F13_XS, double *F13_XFe + , double *F13_fC , double *F13_fO, double *F13_fMg, double *F13_fAl + , double *F13_fSi, double *F13_fS, double *F13_fFe + , double *F13_fSiM, double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3 + , double *F13_fFe3O4, double *F13_fAC, double *F13_fSiO2D, double *F13_fMgO + , double *F13_fFeS, double *F13_fAl2O3 + , double *F13_r0SiM, double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3 + , double *F13_r0Fe3O4, double *F13_r0AC, double *F13_r0SiO2D, double *F13_r0MgO + , double *F13_r0FeS, double *F13_r0Al2O3 + , double *F13_a0SiM, double *F13_a0FeM, double *F13_a0Mg2SiO4, double *F13_a0MgSiO3 + , double *F13_a0Fe3O4, double *F13_a0AC, double *F13_a0SiO2D, double *F13_a0MgO + , double *F13_a0FeS, double *F13_a0Al2O3 + , double *F13_v0SiM, double *F13_v0FeM, double *F13_v0Mg2SiO4, double *F13_v0MgSiO3 + , double *F13_v0Fe3O4, double *F13_v0AC, double *F13_v0SiO2D, double *F13_v0MgO + , double *F13_v0FeS, double *F13_v0Al2O3 + , int *F13_N, int *F13_Size + , double *F13_D, double *F13_T, double *F13_dD, double *F13_dT + , double *F13_RSiM, double *F13_RFeM, double *F13_RMg2SiO4, double *F13_RMgSiO3 + , double *F13_RFe3O4, double *F13_RAC, double *F13_RSiO2D, double *F13_RMgO + , double *F13_RFeS, double *F13_RAl2O3 + , double *F13_dRSiM, double *F13_dRFeM, double *F13_dRMg2SiO4, double *F13_dRMgSiO3 + , double *F13_dRFe3O4, double *F13_dRAC, double *F13_dRSiO2D, double *F13_dRMgO + , double *F13_dRFeS, double *F13_dRAl2O3 + , double *HF13_SiM, double *HF13_FeM, double *HF13_Mg2SiO4, double *HF13_MgSiO3 + , double *HF13_Fe3O4, double *HF13_AC, double *HF13_SiO2D, double *HF13_MgO + , double *HF13_FeS, double *HF13_Al2O3 + , double *OF13_SiM, double *OF13_FeM, double *OF13_Mg2SiO4, double *OF13_MgSiO3 + , double *OF13_Fe3O4, double *OF13_AC, double *OF13_SiO2D, double *OF13_MgO + , double *OF13_FeS, double *OF13_Al2O3 + , double *LF13_SiM, double *LF13_FeM, double *LF13_Mg2SiO4, double *LF13_MgSiO3 + , double *LF13_Fe3O4, double *LF13_AC, double *LF13_SiO2D, double *LF13_MgO + , double *LF13_FeS, double *LF13_Al2O3 + , double *KF13_SiM, double *KF13_FeM, double *KF13_Mg2SiO4, double *KF13_MgSiO3 + , double *KF13_Fe3O4, double *KF13_AC, double *KF13_SiO2D, double *KF13_MgO + , double *KF13_FeS, double *KF13_Al2O3 +#endif + ); int local_solve_chemistry(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -358,7 +491,449 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_fields->volumetric_heating_rate, my_fields->specific_heating_rate, &my_chemistry->use_isrf_field, - my_fields->isrf_habing); + my_fields->isrf_habing +#ifdef GRACKLE_MD + ,&my_chemistry->metal_chemistry + ,&my_chemistry->grain_growth + , my_fields->DM_density + , my_fields->HDII_density + , my_fields->HeHII_density + , my_fields->CI_density + , my_fields->CII_density + , my_fields->CO_density + , my_fields->CO2_density + , my_fields->OI_density + , my_fields->OH_density + , my_fields->H2O_density + , my_fields->O2_density + , my_fields->SiI_density + , my_fields->SiOI_density + , my_fields->SiO2I_density + , my_fields->CH_density + , my_fields->CH2_density + , my_fields->COII_density + , my_fields->OII_density + , my_fields->OHII_density + , my_fields->H2OII_density + , my_fields->H3OII_density + , my_fields->O2II_density + , my_fields->Mg_density + , my_fields->Al_density + , my_fields->S_density + , my_fields->Fe_density + , my_fields->SiM_density + , my_fields->FeM_density + , my_fields->Mg2SiO4_density + , my_fields->MgSiO3_density + , my_fields->Fe3O4_density + , my_fields->AC_density + , my_fields->SiO2D_density + , my_fields->MgO_density + , my_fields->FeS_density + , my_fields->Al2O3_density + ,&my_chemistry-> CarbonFractionToMetalByMass + ,&my_chemistry-> OxygenFractionToMetalByMass + ,&my_chemistry->MagnesiumFractionToMetalByMass + ,&my_chemistry->AluminiumFractionToMetalByMass + ,&my_chemistry-> SiliconFractionToMetalByMass + ,&my_chemistry-> SulfurFractionToMetalByMass + ,&my_chemistry-> IronFractionToMetalByMass + ,&my_chemistry-> CarbonCondensationRate + ,&my_chemistry-> OxygenCondensationRate + ,&my_chemistry->MagnesiumCondensationRate + ,&my_chemistry->AluminiumCondensationRate + ,&my_chemistry-> SiliconCondensationRate + ,&my_chemistry-> SulfurCondensationRate + ,&my_chemistry-> IronCondensationRate + , my_rates->k125 + , my_rates->k129 + , my_rates->k130 + , my_rates->k131 + , my_rates->k132 + , my_rates->k133 + , my_rates->k134 + , my_rates->k135 + , my_rates->k136 + , my_rates->k137 + , my_rates->k148 + , my_rates->k149 + , my_rates->k150 + , my_rates->k151 + , my_rates->k152 + , my_rates->k153 + , my_rates->kz15 + , my_rates->kz16 + , my_rates->kz17 + , my_rates->kz18 + , my_rates->kz19 + , my_rates->kz20 + , my_rates->kz21 + , my_rates->kz22 + , my_rates->kz23 + , my_rates->kz24 + , my_rates->kz25 + , my_rates->kz26 + , my_rates->kz27 + , my_rates->kz28 + , my_rates->kz29 + , my_rates->kz30 + , my_rates->kz31 + , my_rates->kz32 + , my_rates->kz33 + , my_rates->kz34 + , my_rates->kz35 + , my_rates->kz36 + , my_rates->kz37 + , my_rates->kz38 + , my_rates->kz39 + , my_rates->kz40 + , my_rates->kz41 + , my_rates->kz42 + , my_rates->kz43 + , my_rates->kz44 + , my_rates->kz45 + , my_rates->kz46 + , my_rates->kz47 + , my_rates->kz48 + , my_rates->kz49 + , my_rates->kz50 + , my_rates->kz51 + , my_rates->kz52 + , my_rates->kz53 + , my_rates->kz54 + , my_rates->cieY06 + , my_rates->LH2_N + ,&my_rates->LH2_Size + , my_rates->LH2_D + , my_rates->LH2_T + , my_rates->LH2_H + ,&my_rates->LH2_dD + ,&my_rates->LH2_dT + ,&my_rates->LH2_dH + , my_rates->LH2_L + , my_rates->LHD_N + ,&my_rates->LHD_Size + , my_rates->LHD_D + , my_rates->LHD_T + , my_rates->LHD_H + ,&my_rates->LHD_dD + ,&my_rates->LHD_dT + ,&my_rates->LHD_dH + , my_rates->LHD_L + , my_rates->LCI_N + ,&my_rates->LCI_Size + , my_rates->LCI_D + , my_rates->LCI_T + , my_rates->LCI_H + ,&my_rates->LCI_dD + ,&my_rates->LCI_dT + ,&my_rates->LCI_dH + , my_rates->LCI_L + , my_rates->LCII_N + ,&my_rates->LCII_Size + , my_rates->LCII_D + , my_rates->LCII_T + , my_rates->LCII_H + ,&my_rates->LCII_dD + ,&my_rates->LCII_dT + ,&my_rates->LCII_dH + , my_rates->LCII_L + , my_rates->LOI_N + ,&my_rates->LOI_Size + , my_rates->LOI_D + , my_rates->LOI_T + , my_rates->LOI_H + ,&my_rates->LOI_dD + ,&my_rates->LOI_dT + ,&my_rates->LOI_dH + , my_rates->LOI_L + , my_rates->LCO_N + ,&my_rates->LCO_Size + , my_rates->LCO_D + , my_rates->LCO_T + , my_rates->LCO_H + ,&my_rates->LCO_dD + ,&my_rates->LCO_dT + ,&my_rates->LCO_dH + , my_rates->LCO_L + , my_rates->LOH_N + ,&my_rates->LOH_Size + , my_rates->LOH_D + , my_rates->LOH_T + , my_rates->LOH_H + ,&my_rates->LOH_dD + ,&my_rates->LOH_dT + ,&my_rates->LOH_dH + , my_rates->LOH_L + , my_rates->LH2O_N + ,&my_rates->LH2O_Size + , my_rates->LH2O_D + , my_rates->LH2O_T + , my_rates->LH2O_H + ,&my_rates->LH2O_dD + ,&my_rates->LH2O_dT + ,&my_rates->LH2O_dH + , my_rates->LH2O_L + , my_rates->alphap_N + ,&my_rates->alphap_Size + , my_rates->alphap_D + , my_rates->alphap_T + ,&my_rates->alphap_dD + ,&my_rates->alphap_dT + , my_rates->alphap_Data + , my_rates->grain_N + ,&my_rates->grain_Size + , my_rates->grain_D + , my_rates->grain_T + ,&my_rates->grain_dD + ,&my_rates->grain_dT + , my_rates->Hgrain + , my_rates->Tgrain + , my_rates->Ograin + , my_rates->Lgrain + ,&my_chemistry->metal_pop3 + ,&my_chemistry->C30_XC + ,&my_chemistry->C30_XO + ,&my_chemistry->C30_XMg + ,&my_chemistry->C30_XAl + ,&my_chemistry->C30_XSi + ,&my_chemistry->C30_XS + ,&my_chemistry->C30_XFe + ,&my_chemistry->C30_fC + ,&my_chemistry->C30_fO + ,&my_chemistry->C30_fMg + ,&my_chemistry->C30_fAl + ,&my_chemistry->C30_fSi + ,&my_chemistry->C30_fS + ,&my_chemistry->C30_fFe + ,&my_chemistry->C30_fSiM + ,&my_chemistry->C30_fFeM + ,&my_chemistry->C30_fMg2SiO4 + ,&my_chemistry->C30_fMgSiO3 + ,&my_chemistry->C30_fFe3O4 + ,&my_chemistry->C30_fAC + ,&my_chemistry->C30_fSiO2D + ,&my_chemistry->C30_fMgO + ,&my_chemistry->C30_fFeS + ,&my_chemistry->C30_fAl2O3 + ,&my_rates->C30_r0SiM + ,&my_rates->C30_r0FeM + ,&my_rates->C30_r0Mg2SiO4 + ,&my_rates->C30_r0MgSiO3 + ,&my_rates->C30_r0Fe3O4 + ,&my_rates->C30_r0AC + ,&my_rates->C30_r0SiO2D + ,&my_rates->C30_r0MgO + ,&my_rates->C30_r0FeS + ,&my_rates->C30_r0Al2O3 + ,&my_rates->C30_a0SiM + ,&my_rates->C30_a0FeM + ,&my_rates->C30_a0Mg2SiO4 + ,&my_rates->C30_a0MgSiO3 + ,&my_rates->C30_a0Fe3O4 + ,&my_rates->C30_a0AC + ,&my_rates->C30_a0SiO2D + ,&my_rates->C30_a0MgO + ,&my_rates->C30_a0FeS + ,&my_rates->C30_a0Al2O3 + ,&my_rates->C30_v0SiM + ,&my_rates->C30_v0FeM + ,&my_rates->C30_v0Mg2SiO4 + ,&my_rates->C30_v0MgSiO3 + ,&my_rates->C30_v0Fe3O4 + ,&my_rates->C30_v0AC + ,&my_rates->C30_v0SiO2D + ,&my_rates->C30_v0MgO + ,&my_rates->C30_v0FeS + ,&my_rates->C30_v0Al2O3 + , my_rates->C30_N + ,&my_rates->C30_Size + , my_rates->C30_D + , my_rates->C30_T + ,&my_rates->C30_dD + ,&my_rates->C30_dT + , my_rates->C30_RSiM + , my_rates->C30_RFeM + , my_rates->C30_RMg2SiO4 + , my_rates->C30_RMgSiO3 + , my_rates->C30_RFe3O4 + , my_rates->C30_RAC + , my_rates->C30_RSiO2D + , my_rates->C30_RMgO + , my_rates->C30_RFeS + , my_rates->C30_RAl2O3 + ,&my_rates->C30_dRSiM + ,&my_rates->C30_dRFeM + ,&my_rates->C30_dRMg2SiO4 + ,&my_rates->C30_dRMgSiO3 + ,&my_rates->C30_dRFe3O4 + ,&my_rates->C30_dRAC + ,&my_rates->C30_dRSiO2D + ,&my_rates->C30_dRMgO + ,&my_rates->C30_dRFeS + ,&my_rates->C30_dRAl2O3 + , my_rates->HC30_SiM + , my_rates->HC30_FeM + , my_rates->HC30_Mg2SiO4 + , my_rates->HC30_MgSiO3 + , my_rates->HC30_Fe3O4 + , my_rates->HC30_AC + , my_rates->HC30_SiO2D + , my_rates->HC30_MgO + , my_rates->HC30_FeS + , my_rates->HC30_Al2O3 + , my_rates->OC30_SiM + , my_rates->OC30_FeM + , my_rates->OC30_Mg2SiO4 + , my_rates->OC30_MgSiO3 + , my_rates->OC30_Fe3O4 + , my_rates->OC30_AC + , my_rates->OC30_SiO2D + , my_rates->OC30_MgO + , my_rates->OC30_FeS + , my_rates->OC30_Al2O3 + , my_rates->LC30_SiM + , my_rates->LC30_FeM + , my_rates->LC30_Mg2SiO4 + , my_rates->LC30_MgSiO3 + , my_rates->LC30_Fe3O4 + , my_rates->LC30_AC + , my_rates->LC30_SiO2D + , my_rates->LC30_MgO + , my_rates->LC30_FeS + , my_rates->LC30_Al2O3 + , my_rates->KC30_SiM + , my_rates->KC30_FeM + , my_rates->KC30_Mg2SiO4 + , my_rates->KC30_MgSiO3 + , my_rates->KC30_Fe3O4 + , my_rates->KC30_AC + , my_rates->KC30_SiO2D + , my_rates->KC30_MgO + , my_rates->KC30_FeS + , my_rates->KC30_Al2O3 + ,&my_chemistry->F13_XC + ,&my_chemistry->F13_XO + ,&my_chemistry->F13_XMg + ,&my_chemistry->F13_XAl + ,&my_chemistry->F13_XSi + ,&my_chemistry->F13_XS + ,&my_chemistry->F13_XFe + ,&my_chemistry->F13_fC + ,&my_chemistry->F13_fO + ,&my_chemistry->F13_fMg + ,&my_chemistry->F13_fAl + ,&my_chemistry->F13_fSi + ,&my_chemistry->F13_fS + ,&my_chemistry->F13_fFe + ,&my_chemistry->F13_fSiM + ,&my_chemistry->F13_fFeM + ,&my_chemistry->F13_fMg2SiO4 + ,&my_chemistry->F13_fMgSiO3 + ,&my_chemistry->F13_fFe3O4 + ,&my_chemistry->F13_fAC + ,&my_chemistry->F13_fSiO2D + ,&my_chemistry->F13_fMgO + ,&my_chemistry->F13_fFeS + ,&my_chemistry->F13_fAl2O3 + ,&my_rates->F13_r0SiM + ,&my_rates->F13_r0FeM + ,&my_rates->F13_r0Mg2SiO4 + ,&my_rates->F13_r0MgSiO3 + ,&my_rates->F13_r0Fe3O4 + ,&my_rates->F13_r0AC + ,&my_rates->F13_r0SiO2D + ,&my_rates->F13_r0MgO + ,&my_rates->F13_r0FeS + ,&my_rates->F13_r0Al2O3 + ,&my_rates->F13_a0SiM + ,&my_rates->F13_a0FeM + ,&my_rates->F13_a0Mg2SiO4 + ,&my_rates->F13_a0MgSiO3 + ,&my_rates->F13_a0Fe3O4 + ,&my_rates->F13_a0AC + ,&my_rates->F13_a0SiO2D + ,&my_rates->F13_a0MgO + ,&my_rates->F13_a0FeS + ,&my_rates->F13_a0Al2O3 + ,&my_rates->F13_v0SiM + ,&my_rates->F13_v0FeM + ,&my_rates->F13_v0Mg2SiO4 + ,&my_rates->F13_v0MgSiO3 + ,&my_rates->F13_v0Fe3O4 + ,&my_rates->F13_v0AC + ,&my_rates->F13_v0SiO2D + ,&my_rates->F13_v0MgO + ,&my_rates->F13_v0FeS + ,&my_rates->F13_v0Al2O3 + , my_rates->F13_N + ,&my_rates->F13_Size + , my_rates->F13_D + , my_rates->F13_T + ,&my_rates->F13_dD + ,&my_rates->F13_dT + , my_rates->F13_RSiM + , my_rates->F13_RFeM + , my_rates->F13_RMg2SiO4 + , my_rates->F13_RMgSiO3 + , my_rates->F13_RFe3O4 + , my_rates->F13_RAC + , my_rates->F13_RSiO2D + , my_rates->F13_RMgO + , my_rates->F13_RFeS + , my_rates->F13_RAl2O3 + ,&my_rates->F13_dRSiM + ,&my_rates->F13_dRFeM + ,&my_rates->F13_dRMg2SiO4 + ,&my_rates->F13_dRMgSiO3 + ,&my_rates->F13_dRFe3O4 + ,&my_rates->F13_dRAC + ,&my_rates->F13_dRSiO2D + ,&my_rates->F13_dRMgO + ,&my_rates->F13_dRFeS + ,&my_rates->F13_dRAl2O3 + , my_rates->HF13_SiM + , my_rates->HF13_FeM + , my_rates->HF13_Mg2SiO4 + , my_rates->HF13_MgSiO3 + , my_rates->HF13_Fe3O4 + , my_rates->HF13_AC + , my_rates->HF13_SiO2D + , my_rates->HF13_MgO + , my_rates->HF13_FeS + , my_rates->HF13_Al2O3 + , my_rates->OF13_SiM + , my_rates->OF13_FeM + , my_rates->OF13_Mg2SiO4 + , my_rates->OF13_MgSiO3 + , my_rates->OF13_Fe3O4 + , my_rates->OF13_AC + , my_rates->OF13_SiO2D + , my_rates->OF13_MgO + , my_rates->OF13_FeS + , my_rates->OF13_Al2O3 + , my_rates->LF13_SiM + , my_rates->LF13_FeM + , my_rates->LF13_Mg2SiO4 + , my_rates->LF13_MgSiO3 + , my_rates->LF13_Fe3O4 + , my_rates->LF13_AC + , my_rates->LF13_SiO2D + , my_rates->LF13_MgO + , my_rates->LF13_FeS + , my_rates->LF13_Al2O3 + , my_rates->KF13_SiM + , my_rates->KF13_FeM + , my_rates->KF13_Mg2SiO4 + , my_rates->KF13_MgSiO3 + , my_rates->KF13_Fe3O4 + , my_rates->KF13_AC + , my_rates->KF13_SiO2D + , my_rates->KF13_MgO + , my_rates->KF13_FeS + , my_rates->KF13_Al2O3 +#endif + ); return SUCCESS; @@ -375,6 +950,17 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, +//#ifdef GRACKLE_MD + gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, + gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, + gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, + gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, + gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, + gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, + gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, + gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, + gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, +//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, @@ -404,6 +990,44 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; +#ifdef GRACKLE_MD + my_fields.DM_density = DM_density; + my_fields.HDII_density = HDII_density; + my_fields.HeHII_density = HeHII_density; + my_fields.CI_density = CI_density; + my_fields.CII_density = CII_density; + my_fields.CO_density = CO_density; + my_fields.CO2_density = CO2_density; + my_fields.OI_density = OI_density; + my_fields.OH_density = OH_density; + my_fields.H2O_density = H2O_density; + my_fields.O2_density = O2_density; + my_fields.SiI_density = SiI_density; + my_fields.SiOI_density = SiOI_density; + my_fields.SiO2I_density = SiO2I_density; + my_fields.CH_density = CH_density; + my_fields.CH2_density = CH2_density; + my_fields.COII_density = COII_density; + my_fields.OII_density = OII_density; + my_fields.OHII_density = OHII_density; + my_fields.H2OII_density = H2OII_density; + my_fields.H3OII_density = H3OII_density; + my_fields.O2II_density = O2II_density; + my_fields.Mg_density = Mg_density; + my_fields.Al_density = Al_density; + my_fields.S_density = S_density; + my_fields.Fe_density = Fe_density; + my_fields.SiM_density = SiM_density; + my_fields.FeM_density = FeM_density; + my_fields.Mg2SiO4_density = Mg2SiO4_density; + my_fields.MgSiO3_density = MgSiO3_density; + my_fields.Fe3O4_density = Fe3O4_density; + my_fields.AC_density = AC_density; + my_fields.SiO2D_density = SiO2D_density; + my_fields.MgO_density = MgO_density; + my_fields.FeS_density = FeS_density; + my_fields.Al2O3_density = Al2O3_density; +#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 7eda0fac..fbdc0c85 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1,4 +1,7 @@ #include "phys_const.def" +#define CHEM_DEBUG +#define CORRECTED_BY_CHIAKI2020FEB +#define CORRECTED_BY_CHIAKI2020MAY !======================================================================= !/////////////////// SUBROUTINE SOLVE_RATE_COOL_G \\\\\\\\\\\\\\\\\\\\\ @@ -44,7 +47,140 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, - & iisrffield, isrf_habing) + & iisrffield, isrf_habing +#ifdef GRACKLE_MD + & , imchem, igrgr + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ + & , StoZ, FetoZ + & , fconC, fconO, fconMg, fconAl, fconSi + & , fconS, fconFe + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain, Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 +#endif + & ) ! ! SOLVE MULTI-SPECIES RATE EQUATIONS AND RADIATIVE COOLING @@ -163,6 +299,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, & iradtrans, iradcoupled, iradstep, irt_honly, & iisrffield +#ifdef GRACKLE_MD + & ,imchem, igrgr +#endif real*8 dx, dt, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, dtoh, z_solar, @@ -178,6 +317,24 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & u(in,jn,kn), v(in,jn,kn), w(in,jn,kn), & metal(in,jn,kn), dust(in,jn,kn), & Vheat(in,jn,kn), Mheat(in,jn,kn) +#ifdef GRACKLE_MD + real*8 CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ + & , StoZ, FetoZ + real*8 fconC, fconO, fconMg, fconAl, fconSi + & , fconS, fconFe + R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) +#endif ! Radiative transfer fields @@ -206,6 +363,135 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & reHeII2a(nratec), reHeIIIa(nratec), brema(nratec), & compa, piHI, piHeI, piHeII, comp_xraya, comp_temp, & gammaha, isrf, regra(nratec), gamma_isrfa +#ifdef GRACKLE_MD + real*8 cieY06a(nratec) + integer LH2_N(3), LH2_Size + real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) + & , LH2_dD, LH2_dT, LH2_dH, LH2_L(LH2_Size) + integer LHD_N(3), LHD_Size + real*8 LHD_D(LHD_N(1)), LHD_T(LHD_N(2)), LHD_H(LHD_N(3)) + & , LHD_dD, LHD_dT, LHD_dH, LHD_L(LHD_Size) + integer LCI_N(3), LCI_Size + real*8 LCI_D(LCI_N(1)), LCI_T(LCI_N(2)), LCI_H(LCI_N(3)) + & , LCI_dD, LCI_dT, LCI_dH, LCI_L(LCI_Size) + integer LCII_N(3), LCII_Size + real*8 LCII_D(LCII_N(1)), LCII_T(LCII_N(2)), LCII_H(LCII_N(3)) + & , LCII_dD, LCII_dT, LCII_dH, LCII_L(LCII_Size) + integer LOI_N(3), LOI_Size + real*8 LOI_D(LOI_N(1)), LOI_T(LOI_N(2)), LOI_H(LOI_N(3)) + & , LOI_dD, LOI_dT, LOI_dH, LOI_L(LOI_Size) + integer LCO_N(3), LCO_Size + real*8 LCO_D(LCO_N(1)), LCO_T(LCO_N(2)), LCO_H(LCO_N(3)) + & , LCO_dD, LCO_dT, LCO_dH, LCO_L(LCO_Size) + integer LOH_N(3), LOH_Size + real*8 LOH_D(LOH_N(1)), LOH_T(LOH_N(2)), LOH_H(LOH_N(3)) + & , LOH_dD, LOH_dT, LOH_dH, LOH_L(LOH_Size) + integer LH2O_N(3), LH2O_Size + real*8 LH2O_D(LH2O_N(1)), LH2O_T(LH2O_N(2)), LH2O_H(LH2O_N(3)) + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L(LH2O_Size) + integer alphap_N(2), alphap_Size + real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) + & , alphap_dD, alphap_dT + & , alphap_Data(alphap_Size) + integer grain_N(2), grain_Size + real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) + & , grain_dD, grain_dT + & , Hgrain(grain_Size), Tgrain(grain_Size) + & , Ograin(grain_Size), Lgrain(grain_Size) + integer impop3 + real*8 C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + real*8 C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + integer C30_N(3), C30_Size + real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT + real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) + & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) + & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) + & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) + & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) + real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + real*8 HC30_SiM(C30_Size), HC30_FeM(C30_Size) + & , HC30_Mg2SiO4(C30_Size), HC30_MgSiO3(C30_Size) + & , HC30_Fe3O4(C30_Size), HC30_AC(C30_Size) + & , HC30_SiO2D(C30_Size), HC30_MgO(C30_Size) + & , HC30_FeS(C30_Size), HC30_Al2O3(C30_Size) + real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) + & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) + & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) + & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) + & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) + real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) + & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) + & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) + & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) + & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) + real*8 KC30_SiM(C30_Size), KC30_FeM(C30_Size) + & , KC30_Mg2SiO4(C30_Size), KC30_MgSiO3(C30_Size) + & , KC30_Fe3O4(C30_Size), KC30_AC(C30_Size) + & , KC30_SiO2D(C30_Size), KC30_MgO(C30_Size) + & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) + real*8 F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + real*8 F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + integer F13_N(3), F13_Size + real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT + real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) + & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) + & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) + & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) + & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) + real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + real*8 HF13_SiM(F13_Size), HF13_FeM(F13_Size) + & , HF13_Mg2SiO4(F13_Size), HF13_MgSiO3(F13_Size) + & , HF13_Fe3O4(F13_Size), HF13_AC(F13_Size) + & , HF13_SiO2D(F13_Size), HF13_MgO(F13_Size) + & , HF13_FeS(F13_Size), HF13_Al2O3(F13_Size) + real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) + & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) + & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) + & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) + & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) + real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) + & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) + & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) + & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) + & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) + real*8 KF13_SiM(F13_Size), KF13_FeM(F13_Size) + & , KF13_Mg2SiO4(F13_Size), KF13_MgSiO3(F13_Size) + & , KF13_Fe3O4(F13_Size), KF13_AC(F13_Size) + & , KF13_SiO2D(F13_Size), KF13_MgO(F13_Size) + & , KF13_FeS(F13_Size), KF13_Al2O3(F13_Size) +#endif real*8 avgsighi, avgsighei, avgsigheii @@ -222,6 +508,28 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k13dda(nratec, 14), h2dusta(nratec, ndratec), & ncrna(nratec), ncrd1a(nratec), ncrd2a(nratec), & k24, k25, k26, k27, k28, k29, k30, k31 +#ifdef GRACKLE_MD + real*8 k125a(nratec), k129a(nratec), k130a(nratec) + & , k131a(nratec), k132a(nratec), k133a(nratec) + & , k134a(nratec), k135a(nratec), k136a(nratec) + & , k137a(nratec), k148a(nratec), k149a(nratec) + & , k150a(nratec), k151a(nratec), k152a(nratec) + & , k153a(nratec) + & , kz15a(nratec), kz16a(nratec), kz17a(nratec) + & , kz18a(nratec), kz19a(nratec), kz20a(nratec) + & , kz21a(nratec), kz22a(nratec), kz23a(nratec) + & , kz24a(nratec), kz25a(nratec), kz26a(nratec) + & , kz27a(nratec), kz28a(nratec), kz29a(nratec) + & , kz30a(nratec), kz31a(nratec), kz32a(nratec) + & , kz33a(nratec), kz34a(nratec), kz35a(nratec) + & , kz36a(nratec), kz37a(nratec), kz38a(nratec) + & , kz39a(nratec), kz40a(nratec), kz41a(nratec) + & , kz42a(nratec), kz43a(nratec), kz44a(nratec) + & , kz45a(nratec), kz46a(nratec), kz47a(nratec) + & , kz48a(nratec), kz49a(nratec), kz50a(nratec) + & , kz51a(nratec), kz52a(nratec), kz53a(nratec) + & , kz54a(nratec) +#endif ! Cloudy cooling data @@ -293,6 +601,35 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k55(in), k56(in), k57(in), k58(in), & k13dd(in, 14), h2dust(in), & ncrn(in), ncrd1(in), ncrd2(in) +#ifdef GRACKLE_MD + real*8 DMp(in) , HDIIp(in) , HeHIIp(in) + & , CIp(in) , CIIp(in) , COp(in) + & , CO2p(in) , OIp(in) , OHp(in) + & , H2Op(in) , O2p(in) , SiIp(in) + & , SiOIp(in) , SiO2Ip(in) , CHp(in) + & , CH2p(in) , COIIp(in) , OIIp(in) + & , OHIIp(in) , H2OIIp(in) , H3OIIp(in) + & , O2IIp(in) , Mgp(in) , Alp(in) + & , Sp(in) , Fep(in) , SiMp(in) + & , FeMp(in) , Mg2SiO4p(in), MgSiO3p(in) + & , Fe3O4p(in), ACp(in) , SiO2Dp(in) + & , MgOp(in) , FeSp(in) , Al2O3p(in) + + real*8 k125(in), k129(in), k130(in), k131(in), k132(in) + & , k133(in), k134(in), k135(in), k136(in), k137(in) + & , k148(in), k149(in), k150(in), k151(in), k152(in) + & , k153(in) + & , kz15(in), kz16(in), kz17(in), kz18(in), kz19(in) + & , kz20(in), kz21(in), kz22(in), kz23(in), kz24(in) + & , kz25(in), kz26(in), kz27(in), kz28(in), kz29(in) + & , kz30(in), kz31(in), kz32(in), kz33(in), kz34(in) + & , kz35(in), kz36(in), kz37(in), kz38(in), kz39(in) + & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) + & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) + & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) + real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) + & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) +#endif ! Cooling/heating row locals @@ -306,6 +643,30 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Iteration mask logical itmask(in), anydust +#ifdef SWITCH_TO_NR_SCHEME + logical itmask_tmp(in), itmask_nr(in) + integer itr, imp_eng, itr_time + integer nsp, isp, jsp, id + real*8 dspj, err, err_max +#ifdef CHEM_DEBUG + integer ierr_max +#endif +#ifdef GRACKLE_MD + integer,parameter :: i_eng = 49 +#else + integer,parameter :: i_eng = 13 +#endif + real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) + & , dspdot(i_eng), dspdot1(i_eng) + & , ddsp(i_eng), der(i_eng,i_eng) + integer,allocatable :: idsp(:) + real*8, allocatable :: mtrx(:,:), vec(:) +#ifdef CHEM_DEBUG +! real*8, allocatable :: dummtrx(:,:), dumvec(:) +! real*8 vecDtot +#endif + real*8, parameter :: eps = 1.d-4 +#endif ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -326,8 +687,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 ' coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) uvel = uxyz / utim -c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed +#ifdef CORRECTED_BY_CHIAKI2020MAY + chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) ! 1 eV per REACTION +#else +c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed +#endif dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / @@ -335,22 +700,83 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dlogtem = (log(temend) - log(temstart))/real(nratec-1, DKIND) +#ifdef CORRECTED_BY_CHIAKI2020FEB + if (ispecies .gt. 0) then + +! Correct the species to ensure consistency (i.e. type conservation) + +#define ABUNDANCE_CORRECTION +#ifdef ABUNDANCE_CORRECTION + call make_consistent_g(de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, metal, + & d, is, ie, js, je, ks, ke, + & in, jn, kn, ispecies, imetal, fh, dtoh +#ifdef GRACKLE_MD + & , imchem, igrgr, dom + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ + & , StoZ, FetoZ + & , fconC, fconO, fconMg, fconAl, fconSi + & , fconS, fconFe +#endif + & ) +#endif + + endif +#endif + ! Convert densities from comoving to proper if (iexpand .eq. 1) then call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, +#ifdef GRACKLE_MD + & imchem, igrgr, + & DM, HDII, HeHII, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, +#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, & aye**(-3)) endif +!!! write(*,*) 'CHECK1', d(1,1,1), e(1,1,1), tbase1, xbase1 +#ifdef ABUNDANCE_CORRECTION call ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, +#ifdef GRACKLE_MD + & imchem, igrgr, + & DM, HDII, HeHII, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, +#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal) +#endif +!!! write(*,*) 'CHECK2', d(1,1,1), e(1,1,1) ! Loop over zones, and do an entire i-column in one go @@ -490,7 +916,113 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, - & iisrffield, isrf_habing, itmask) + & iisrffield, isrf_habing, itmask +#ifdef GRACKLE_MD + & , imchem, igrgr + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 +#endif + & ) + if (ispecies .gt. 0) then @@ -520,7 +1052,109 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k31shield, h2dust, ncrn, ncrd1, ncrd2, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & iradtrans, kdissH2I, xH2shield, itmask) + & iradtrans, kdissH2I, xH2shield, itmask +#ifdef GRACKLE_MD + & , fh, metal + & , DM, HDII, HeHII, imetal, imchem, igrgr + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , k125 , k129 , k130 , k131 , k132 + & , k133 , k134 , k135 , k136 , k137 + & , k148 , k149 , k150 , k151 , k152 + & , k153 + & , kz15 , kz16 , kz17 , kz18 , kz19 + & , kz20 , kz21 , kz22 , kz23 , kz24 + & , kz25 , kz26 , kz27 , kz28 , kz29 + & , kz30 , kz31 , kz32 , kz33 , kz34 + & , kz35 , kz36 , kz37 , kz38 , kz39 + & , kz40 , kz41 , kz42 , kz43 , kz44 + & , kz45 , kz46 , kz47 , kz48 , kz49 + & , kz50 , kz51 , kz52 , kz53 , kz54 + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 + & , kd0, kd1, kd2, kd3, kd4, kd5, kd6, kd7, kd8, kd9 +#endif + & ) ! Compute dedot and HIdot, the rates of change of de and HI ! (should add itmask to this call) @@ -541,6 +1175,37 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & kphHI, kphHeI, kphHeII, & itmask, edot, chunit, dom) +#ifdef SWITCH_TO_NR_SCHEME +! move itmask temporary array +! then split cells with low densities +! => Gauss-Seidel scheme +! and with high densities +! => Newton-Raphson scheme + + itmask_tmp = itmask + itmask_nr = itmask + do i = is+1, ie+1 + if ( itmask_tmp(i) ) then + +! if (d(i,j,k)*dom .gt. 1.e6_DKIND) then +!! if (d(i,j,k)*dom .gt. +!! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 +!! & ,1.e6_DKIND)) then + if ( + & ( ( metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k) ) + & .and.( d(i,j,k)*dom .gt. 1.e6_DKIND) ) .or. + & ( ( metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k) ) + & .and.( d(i,j,k)*dom .gt. 1.e8_DKIND) ) + & ) then + itmask(i) = .false. + else + itmask_nr(i) = .false. + endif + + endif + enddo +#endif + ! Find timestep that keeps relative chemical changes below 10% do i = is+1, ie+1 @@ -677,6 +1342,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 1000 format(i5,3(i3,1x),1p,11(e11.3)) 1100 format(1p,22(e11.3)) #endif /* WRITE_COOLING_DEBUG */ +#ifdef SWITCH_TO_NR_SCHEME + else if (itmask_nr(i)) then + dtit(i) = dt - ttot(i); +#endif else ! itmask dtit(i) = dt; endif @@ -741,7 +1410,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo ! end loop over i ! Update total and gas energy - +!!! if((j.eq.1) .and. (k.eq.1)) +!!! & write(*,*) 'CHECK4', d(1,1,1), e(1,1,1), edot(1) if (icool .eq. 1) then do i = is+1, ie+1 if (itmask(i)) then @@ -762,6 +1432,13 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif ! itmask enddo endif +!! if((j.eq.10) .and. (k.eq.7)) then +!! i = 10 +!! write(*,*) 'CHECK5', d(i,j,k)*dom, tgas(i) +!! & , de(i,j,k)/d(i,j,k) +!! & , HI(i,j,k)/d(i,j,k) +!! & , HII(i,j,k)/d(i,j,k) +!! endif if (ispecies .gt. 0) then @@ -784,9 +1461,906 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dedot_prev, HIdot_prev, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask) + & itmask +#ifdef GRACKLE_MD + & , DM, HDII, HeHII, imetal, metal, imchem, igrgr + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , k125, k129, k130, k131, k132 + & , k133, k134, k135, k136, k137 + & , k148, k149, k150, k151, k152 + & , k153 + & , kz15 , kz16 , kz17 , kz18 , kz19 + & , kz20 , kz21 , kz22 , kz23 , kz24 + & , kz25 , kz26 , kz27 , kz28 , kz29 + & , kz30 , kz31 , kz32 , kz33 , kz34 + & , kz35 , kz36 , kz37 , kz38 , kz39 + & , kz40 , kz41 , kz42 , kz43 , kz44 + & , kz45 , kz46 , kz47 , kz48 , kz49 + & , kz50 , kz51 , kz52 , kz53 , kz54 + & , DMp, HDIIp, HeHIIp + & , CIp, CIIp, COp, CO2p + & , OIp, OHp, H2Op, O2p + & , SiIp, SiOIp, SiO2Ip + & , CHp, CH2p, COIIp, OIIp + & , OHIIp, H2OIIp, H3OIIp, O2IIp + & , Mgp, Alp, Sp, Fep + & , SiMp, FeMp, Mg2SiO4p, MgSiO3p, Fe3O4p + & , ACp, SiO2Dp, MgOp, FeSp, Al2O3p + & , kd0, kd1, kd2, kd3, kd4 + & , kd5, kd6, kd7, kd8, kd9 +#endif + & ) +!!! if((j.eq.1) .and. (k.eq.1)) +!!! & write(*,*) 'CHECKS', d(1,1,1), e(1,1,1) + +#ifdef SWITCH_TO_NR_SCHEME + do i = is+1, ie+1 + if (itmask_nr(i)) then + +!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) +! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) +! & write(*,*) 'CHECKa', d(i,j,k)*dom, tgas(i) +! & , de (i,j,k)/d(i,j,k) +! & , HI (i,j,k)/d(i,j,k) +! & , H2I(i,j,k)/d(i,j,k) + + if ( (d(i,j,k)*dom .gt. 1.d7) + & .and.(tgas(i) .gt. 1650.d0) ) then + imp_eng = 1 + else + imp_eng = 0 + endif + +! If density and temperature are low, update total and gas energy + +CCCC if (icool .eq. 1) then +CCCC if (imp_eng .eq. 0) then +CCCC e(i,j,k) = e(i,j,k) + +CCCC & real(edot(i)/d(i,j,k)*dtit(i), RKIND) +CCCC endif +CCCC endif + +! initialize arrays + if (ispecies .gt. 0) nsp = 6 + if (ispecies .gt. 1) nsp = nsp + 3 + if (ispecies .gt. 2) nsp = nsp + 3 +#ifdef GRACKLE_MD + if (ispecies .gt. 3) nsp = nsp + 3 + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) nsp = nsp + 19 + if (igrgr .eq. 1) nsp = nsp + 14 + endif +#endif + nsp = nsp + imp_eng + allocate(idsp(nsp)) + allocate(mtrx(nsp,nsp)) + allocate(vec(nsp)) +#ifdef CHEM_DEBUG +! allocate(dummtrx(nsp,nsp)) +! allocate(dumvec(nsp)) +#endif + + if ( ispecies .gt. 0 ) then + dsp( 1) = de(i,j,k) + dsp( 2) = HI(i,j,k) + dsp( 3) = HII(i,j,k) + dsp( 4) = HeI(i,j,k) + dsp( 5) = HeII(i,j,k) + dsp( 6) = HeIII(i,j,k) + endif + if ( ispecies .gt. 1 ) then + dsp( 7) = HM(i,j,k) + dsp( 8) = H2I(i,j,k) + dsp( 9) = H2II(i,j,k) + endif + if ( ispecies .gt. 2 ) then + dsp(10) = DI(i,j,k) + dsp(11) = DII(i,j,k) + dsp(12) = HDI(i,j,k) + endif +#ifdef GRACKLE_MD + if ( ispecies .gt. 3 ) then + dsp(13) = DM(i,j,k) + dsp(14) = HDII(i,j,k) + dsp(15) = HeHII(i,j,k) + endif + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if ( imchem .eq. 1 ) then + dsp(16) = CI(i,j,k) + dsp(17) = CII(i,j,k) + dsp(18) = CO(i,j,k) + dsp(19) = CO2(i,j,k) + dsp(20) = OI(i,j,k) + dsp(21) = OH(i,j,k) + dsp(22) = H2O(i,j,k) + dsp(23) = O2(i,j,k) + dsp(24) = SiI(i,j,k) + dsp(25) = SiOI(i,j,k) + dsp(26) = SiO2I(i,j,k) + dsp(27) = CH(i,j,k) + dsp(28) = CH2(i,j,k) + dsp(29) = COII(i,j,k) + dsp(30) = OII(i,j,k) + dsp(31) = OHII(i,j,k) + dsp(32) = H2OII(i,j,k) + dsp(33) = H3OII(i,j,k) + dsp(34) = O2II(i,j,k) + endif + if ( igrgr .eq. 1 ) then + dsp(35) = Mg(i,j,k) + dsp(36) = Al(i,j,k) + dsp(37) = S(i,j,k) + dsp(38) = Fe(i,j,k) + dsp(39) = SiM(i,j,k) + dsp(40) = FeM(i,j,k) + dsp(41) = Mg2SiO4(i,j,k) + dsp(42) = MgSiO3(i,j,k) + dsp(43) = Fe3O4(i,j,k) + dsp(44) = AC(i,j,k) + dsp(45) = SiO2D(i,j,k) + dsp(46) = MgO(i,j,k) + dsp(47) = FeS(i,j,k) + dsp(48) = Al2O3(i,j,k) + endif + endif +#endif + dsp(i_eng) = e(i,j,k) + + id = 0 + if (ispecies .gt. 0) then + do isp = 1, 6 + id = id + 1 + idsp(id) = isp + enddo + endif + if (ispecies .gt. 1) then + do isp = 7, 9 + id = id + 1 + idsp(id) = isp + enddo + endif + if (ispecies .gt. 2) then + do isp = 10, 12 + id = id + 1 + idsp(id) = isp + enddo + endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + do isp = 13, 15 + id = id + 1 + idsp(id) = isp + enddo + endif + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + do isp = 16, 34 + id = id + 1 + idsp(id) = isp + enddo + endif + if (igrgr .eq. 1) then + do isp = 35, 48 + id = id + 1 + idsp(id) = isp + enddo + endif + endif +#endif + if ( imp_eng .eq.1 ) then + id = id + 1 + idsp(id) = i_eng + endif + + dsp0 = dsp + ddsp = 0.d0 + +! iteration to timestep + ierr=1 + itr_time=0 + do while ((ierr.eq.1)) + + ! if timestep becomes too short, do not update + + if(itr_time .gt. 5) then + write(6,*) 'DO NOT CONVERGE ' + write(6,*) i,j,k, d(i,j,k)*dom, tgas(i) + write(6,*) aye, utem, uxyz, uaye, urho, utim + write(6,*) dt, d(i,j,k), e(i,j,k) + if ( ispecies .gt. 0 ) then + write(6,*) de(i,j,k), HI(i,j,k), HII(i,j,k) + & , HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) + endif + if ( ispecies .gt. 1 ) then + write(6,*) HM(i,j,k), H2I(i,j,k), H2II(i,j,k) + endif + if ( ispecies .gt. 2 ) then + write(6,*) DI(i,j,k), DII(i,j,k), HDI(i,j,k) + endif +#ifdef GRACKLE_MD + if ( ispecies .gt. 3 ) then + write(6,*) DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) + endif + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if ( imchem .eq. 1 ) then + write(6,*) CI(i,j,k), CII(i,j,k), CO(i,j,k) + & , CO2(i,j,k) + write(6,*) OI(i,j,k), OH(i,j,k), H2O(i,j,k) + & , O2(i,j,k) + write(6,*) SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) + write(6,*) CH(i,j,k), CH2(i,j,k), COII(i,j,k) + write(6,*) OII(i,j,k), OHII(i,j,k), H2OII(i,j,k) + & , H3OII(i,j,k), O2II(i,j,k) + endif + if ( igrgr .eq. 1 ) then + write(6,*) Mg(i,j,k), Al(i,j,k) + & , S(i,j,k), Fe(i,j,k) + write(6,*) SiM(i,j,k), FeM(i,j,k) + & , Mg2SiO4(i,j,k), MgSiO3(i,j,k) + & , Fe3O4(i,j,k) + write(6,*) AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) + & , FeS(i,j,k), Al2O3(i,j,k) + endif + endif +#endif + if ( imetal .eq. 1 ) then + write(6,*) metal(i,j,k) + endif + if (iradtrans .eq. 1) then + write(6,*) kphHI(i,j,k), kphHeI(i,j,k) + & , kphHeII(i,j,k), kdissH2I(i,j,k) + & , photogamma(i,j,k) + endif + + stop + dtit(i) = huge8 + ttot(i) = huge8 + go to 9997 + endif + + dsp = dsp0 + ddsp = 0.d0 + +!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) +! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) +! & write(*,*) 'CHECKb', d(i,j,k)*dom, tgas(i) +! & , dsp( 1)/d(i,j,k) +! & , dsp( 2)/d(i,j,k) +! & , dsp( 8)/d(i,j,k) + +! iteration to solve ODEs + err_max=1.d2 + itr=0 + do while ((itr.lt.20) .and. (err_max.gt.1.d-8)) + +!! write(*,*) 'A', 0.75*d(i,j,k)*dom, itr_time, itr +!! write(*,*) 'a', idsp, dtit(i)/dt +!! write(*,*) 'a', dsp/d(i,j,k) + + call lookup_cool_rates0d(itr_time+itr, dtit(i), + & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), + & nsp, dsp, dspdot, nratec, + & iexpand, ispecies, imetal, imcool, + & idust, idustall, idustfield, + & ih2co, ipiht, iter, igammah, + & aye, temstart, temend, z_solar, fgr, + & utem, uxyz, uaye, urho, utim, + & gamma, fh, + & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, + & ciHeISa, ciHeIIa, reHIIa, reHeII1a, + & reHeII2a, reHeIIIa, brema, compa, gammaha, + & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, + & piHI, piHeI, piHeII, comp1, comp2, + & metal(i,j,k), dust(i,j,k), + & hyd01ka, h2k01a, vibha, rotha, rotla, + & hyd01k(i), h2k01(i), vibh(i), roth(i), rotl(i), + & gpldla, gphdla, gpldl(i), gphdl(i), + & hdltea, hdlowa, hdlte(i), hdlow(i), + & gaHIa, gaH2a, gaHea, + & gaHpa, gaela, + & h2ltea, gasgra, + & ceHI(i), ceHeI(i), ceHeII(i), ciHI(i), ciHeI(i), + & ciHeIS(i), ciHeII(i), + & reHII(i), reHeII1(i), reHeII2(i), reHeIII(i), brem(i), + & indixe(i), t1(i), t2(i), logtem(i), tdef(i), edot(i), + & tgas(i), tgasold(i), mmw(i), p2d(i), tdust(i), metallicity(i), + & dust2gas(i), rhoH(i), mynh(i), myde(i), + & gammaha_eff(i), gasgr_tdust(i), regr(i), + & iradshield, avgsighi, avgsighei, avgsigheii, + & iradtrans, irt_honly, + & ih2optical, iciecool, ciecoa, cieco(i), + & icmbTfloor, iClHeat, clEleFra, + & priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, + & metPar1, metPar2, metPar3, metPar4, metPar5, + & metDataSize, metCooling, metHeating, clnew, + & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), + & iisrffield, isrf_habing, + & ithreebody, anydust, iH2shield, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, + & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, + & k24, k25, k26, k27, k28, k29, k30, k31, + & k50a, k51a, k52a, k53a, k54a, k55a, k56a, + & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, + & ncrna, ncrd1a, ncrd2a, + & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), + & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, + & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), + & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) +#ifdef GRACKLE_MD + & , imchem, igrgr + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain, Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 +#endif + & , imp_eng) + +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) then +!!! write(*,*) 'CHECKc', d(i,j,k)*dom, tgas(i) +!!! & , dspdot( 1)/d(i,j,k)*dtit(i) +!!! & , dspdot( 2)/d(i,j,k)*dtit(i) +!!! & , dspdot( 3)/d(i,j,k)*dtit(i) +!!! write(*,*) 'CHECKd', d(i,j,k)*dom, tgas(i) +!!! & , (dsp( 1)+dspdot( 1)*dtit(i))/d(i,j,k) +!!! & , (dsp( 2)+dspdot( 2)*dtit(i))/d(i,j,k) +!!! & , (dsp( 3)+dspdot( 3)*dtit(i))/d(i,j,k) +!!! endif + + do jsp = 1, nsp + dspj = eps * dsp(idsp(jsp)) + do isp = 1, nsp + if(isp .eq. jsp) then + dsp1(idsp(isp)) = dsp(idsp(isp)) + dspj + else + dsp1(idsp(isp)) = dsp(idsp(isp)) + endif + enddo + + call lookup_cool_rates0d(1, dtit(i), + & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), + & nsp, dsp1, dspdot1, nratec, + & iexpand, ispecies, imetal, imcool, + & idust, idustall, idustfield, + & ih2co, ipiht, iter, igammah, + & aye, temstart, temend, z_solar, fgr, + & utem, uxyz, uaye, urho, utim, + & gamma, fh, + & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, + & ciHeISa, ciHeIIa, reHIIa, reHeII1a, + & reHeII2a, reHeIIIa, brema, compa, gammaha, + & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, + & piHI, piHeI, piHeII, comp1, comp2, + & metal(i,j,k), dust(i,j,k), + & hyd01ka, h2k01a, vibha, rotha, rotla, + & hyd01k(i), h2k01(i), vibh(i), roth(i), rotl(i), + & gpldla, gphdla, gpldl(i), gphdl(i), + & hdltea, hdlowa, hdlte(i), hdlow(i), + & gaHIa, gaH2a, gaHea, + & gaHpa, gaela, + & h2ltea, gasgra, + & ceHI(i), ceHeI(i), ceHeII(i), ciHI(i), ciHeI(i), + & ciHeIS(i), ciHeII(i), + & reHII(i), reHeII1(i), reHeII2(i), reHeIII(i), brem(i), + & indixe(i), t1(i), t2(i), logtem(i), tdef(i), edot(i), + & tgas(i), tgasold(i), mmw(i), p2d(i), tdust(i), metallicity(i), + & dust2gas(i), rhoH(i), mynh(i), myde(i), + & gammaha_eff(i), gasgr_tdust(i), regr(i), + & iradshield, avgsighi, avgsighei, avgsigheii, + & iradtrans, irt_honly, + & ih2optical, iciecool, ciecoa, cieco(i), + & icmbTfloor, iClHeat, clEleFra, + & priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, + & metPar1, metPar2, metPar3, metPar4, metPar5, + & metDataSize, metCooling, metHeating, clnew, + & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), + & iisrffield, isrf_habing, + & ithreebody, anydust, iH2shield, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, + & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, + & k24, k25, k26, k27, k28, k29, k30, k31, + & k50a, k51a, k52a, k53a, k54a, k55a, k56a, + & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, + & ncrna, ncrd1a, ncrd2a, + & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), + & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, + & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), + & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) +#ifdef GRACKLE_MD + & , imchem, igrgr + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain, Tgrain, Ograin, Lgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 + & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO + & , OC30_FeS, OC30_Al2O3 + & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 + & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO + & , LC30_FeS, LC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 + & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO + & , OF13_FeS, OF13_Al2O3 + & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 + & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO + & , LF13_FeS, LF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 +#endif + & , imp_eng) + +!!! write(*,*) 'g', d(i,j,k)*dom, tgas, dspdot1(1:15) + + do isp = 1, nsp + if ( (dsp(idsp(isp)).eq.0.d0) + & .and. (dspdot1(idsp(isp)) + & .eq. dspdot(idsp(isp))) ) then + der(idsp(isp),idsp(jsp)) = 0.d0 + else + der(idsp(isp),idsp(jsp)) = + & (dspdot1(idsp(isp)) + & - dspdot(idsp(isp))) / dspj + endif + enddo + + enddo ! jsp + +!! write(*,*) 'h' +!! do jsp = 1, 13 +!! write(*,*) der(:,jsp) +!! enddo + + do isp = 1, nsp + do jsp = 1, nsp + if(isp .eq. jsp) then + mtrx(isp,jsp) = 1.d0 - dtit(i) + & * der(idsp(isp),idsp(jsp)) + else + mtrx(isp,jsp) = - dtit(i) + & * der(idsp(isp),idsp(jsp)) + endif + enddo + enddo + + do isp = 1, nsp + vec(isp) = dspdot(idsp(isp)) * dtit(i) + & - ddsp(idsp(isp)) + enddo + +#ifdef CHEM_DEBUG +! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +! !!! write(*,'(A6,16E10.2)') "CHECKd", vec(idsp(:)) +! !!! dummtrx = mtrx +! !!! dumvec = vec +! vecDtot = +! & vec(10)/0.75/d(i,j,k)/ 2._DKIND +! & + vec(11)/0.75/d(i,j,k)/ 2._DKIND +! & + vec(12)/0.75/d(i,j,k)/ 3._DKIND +! & + vec(13)/0.75/d(i,j,k)/ 2._DKIND +! & + vec(14)/0.75/d(i,j,k)/ 3._DKIND +! endif +#endif + + call gaussj_g(nsp, mtrx, vec, ierr) + if(ierr .eq. 1) then + go to 9998 + endif + +#ifdef CHEM_DEBUG +! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +!!! do isp = 1, nsp +!!! do jsp = 1, nsp +!!! dumvec(isp) = dumvec(isp) +!!! & - dummtrx(isp,jsp)*vec(jsp) +!!! enddo +!!! enddo +!!! write(*,'(17E10.2)') 0.75*d(i,j,k)*dom +!!! & , dumvec(idsp(:)) +! if((itr_time.eq.0).and.(itr.eq.0)) +! & write(*,*) 0.75*d(i,j,k)*dom +! & , dspdot(10)/0.75/d(i,j,k)/ 2._DKIND*dtit(i) +! & + dspdot(11)/0.75/d(i,j,k)/ 2._DKIND*dtit(i) +! & + dspdot(12)/0.75/d(i,j,k)/ 3._DKIND*dtit(i) +! & + dspdot(13)/0.75/d(i,j,k)/ 2._DKIND*dtit(i) +! & + dspdot(14)/0.75/d(i,j,k)/ 3._DKIND*dtit(i) +! & , vecDtot +! & , vec(10)/0.75/d(i,j,k)/ 2._DKIND +! & + vec(11)/0.75/d(i,j,k)/ 2._DKIND +! & + vec(12)/0.75/d(i,j,k)/ 3._DKIND +! & + vec(13)/0.75/d(i,j,k)/ 2._DKIND +! & + vec(14)/0.75/d(i,j,k)/ 3._DKIND +! endif +#endif + + do isp = 1, nsp + ddsp(idsp(isp)) = ddsp(idsp(isp)) + vec(isp) + dsp(idsp(isp)) = dsp(idsp(isp)) + vec(isp) + enddo + +!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) +! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) +! & write(*,*) 'CHECKf', d(i,j,k)*dom, tgas(i) +! & , dsp( 1)/d(i,j,k) +! & , dsp( 2)/d(i,j,k) +! & , dsp( 8)/d(i,j,k) + + err_max = 0.d0 +#ifdef CHEM_DEBUG + ierr_max = 0 +#endif + do isp = 1, nsp + if(dsp(idsp(isp)) .gt. tiny8) then + err = dabs(vec(isp) / dsp(idsp(isp))) + else + err = 0.d0 + endif + if(err .gt. err_max) then + err_max = err +#ifdef CHEM_DEBUG + ierr_max = idsp(isp) +#endif + endif + enddo +#ifdef CHEM_DEBUG +! write(*,*) 0.75*d(i,j,k)*dom, tgas(i) +! & , itr_time, itr +! & , ierr_max +! & , dsp(ierr_max)/d(i,j,k)/0.75_DKIND +!! & , (dsp(idsp(isp))/d(i,j,k), isp=1,nsp) +!! & , dsp(2)/d(i,j,k)/0.75_DKIND +!! & , dsp(8)/d(i,j,k)/0.75_DKIND/2._DKIND +#endif + itr=itr+1 + enddo + +9998 continue + +#ifdef UNUSED + if ( itr .ge. 20 ) then + ierr = 1 + endif + do isp = 1, nsp + if ( ( dsp(idsp(isp)) .lt. 0.d0 ) + & .or. ( dsp(idsp(isp)) .ne. dsp(idsp(isp)) ) ) then + ierr = 1 + endif + enddo +#endif + if(ierr .eq. 1) then + dtit(i) = 0.5d0*dtit(i) + endif + + itr_time=itr_time+1 + enddo + + if ( ispecies .gt. 0 ) then + de(i,j,k) = dsp( 1) + HI(i,j,k) = dsp( 2) + HII(i,j,k) = dsp( 3) + HeI(i,j,k) = dsp( 4) + HeII(i,j,k) = dsp( 5) + HeIII(i,j,k) = dsp( 6) + endif + if ( ispecies .gt. 1 ) then + HM(i,j,k) = dsp( 7) + H2I(i,j,k) = dsp( 8) + H2II(i,j,k) = dsp( 9) + endif + if ( ispecies .gt. 2 ) then + DI(i,j,k) = dsp(10) + DII(i,j,k) = dsp(11) + HDI(i,j,k) = dsp(12) + endif +#ifdef GRACKLE_MD + if ( ispecies .gt. 3 ) then + DM(i,j,k) = dsp(13) + HDII(i,j,k) = dsp(14) + HeHII(i,j,k) = dsp(15) + endif + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if ( imchem .eq. 1 ) then + CI(i,j,k) = dsp(16) + CII(i,j,k) = dsp(17) + CO(i,j,k) = dsp(18) + CO2(i,j,k) = dsp(19) + OI(i,j,k) = dsp(20) + OH(i,j,k) = dsp(21) + H2O(i,j,k) = dsp(22) + O2(i,j,k) = dsp(23) + SiI(i,j,k) = dsp(24) + SiOI(i,j,k) = dsp(25) + SiO2I(i,j,k) = dsp(26) + CH(i,j,k) = dsp(27) + CH2(i,j,k) = dsp(28) + COII(i,j,k) = dsp(29) + OII(i,j,k) = dsp(30) + OHII(i,j,k) = dsp(31) + H2OII(i,j,k) = dsp(32) + H3OII(i,j,k) = dsp(33) + O2II(i,j,k) = dsp(34) + endif + if ( igrgr .eq. 1 ) then + Mg(i,j,k) = dsp(35) + Al(i,j,k) = dsp(36) + S(i,j,k) = dsp(37) + Fe(i,j,k) = dsp(38) + SiM(i,j,k) = dsp(39) + FeM(i,j,k) = dsp(40) + Mg2SiO4(i,j,k) = dsp(41) + MgSiO3(i,j,k) = dsp(42) + Fe3O4(i,j,k) = dsp(43) + AC(i,j,k) = dsp(44) + SiO2D(i,j,k) = dsp(45) + MgO(i,j,k) = dsp(46) + FeS(i,j,k) = dsp(47) + Al2O3(i,j,k) = dsp(48) + endif + endif +#endif + e(i,j,k) = dsp(i_eng) + + if (icool .eq. 1) then + if (imp_eng .eq. 0) then + e(i,j,k) = e(i,j,k) + + & real(edot(i)/d(i,j,k)*dtit(i), RKIND) + endif + endif + +9997 continue + + deallocate(idsp) + deallocate(vec) + deallocate(mtrx) +#ifdef CHEM_DEBUG +! deallocate(dumvec) +! deallocate(dummtrx) +#endif + +!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) +! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) +! & write(*,*) 'CHECKg', d(i,j,k)*dom, e(i,j,k) +! & , de(i,j,k)/d(i,j,k) +! & , HI(i,j,k)/d(i,j,k) +! & , H2I(i,j,k)/d(i,j,k) endif + enddo +#endif + endif ! if (ispecies .gt. 0) then +!!! if((j.eq.1) .and. (k.eq.1)) +!!! & write(*,*) 'CHECK6', d(1,1,1), e(1,1,1) + +#ifdef SWITCH_TO_NR_SCHEME +! return itmask + do i = is+1, ie+1 + itmask(i) = itmask_tmp(i) + enddo +!!! write(*,*) 'j', de, HI, HII +#endif ! Add the timestep to the elapsed time for each cell and find ! minimum elapsed time step in this row @@ -798,6 +2372,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & tolerance*dt) itmask(i) = .false. if (ttot(i).lt.ttmin) ttmin = ttot(i) enddo +!!! write(*,*) 'k', de, HI, HII ! If all cells are done (on this slice), then exit @@ -805,9 +2380,26 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Next subcycle iteration - enddo + enddo ! end of 'do iter = 1, itmax' 9999 continue +!! write(*,*) 'l', de, HI, HII +! do i = is+1, ie+1 +!!! if(tgas(i) .lt. 1.d1) then +!!! write(*,*) 'LOWTEMP' +! if(d(i,j,k)*dom .gt. 5.d5) then +! write(*,*) 'HIGHDENSa' +!!! if((d(i,j,k)*dom .gt. 5.d5) +!!! & .and. (tgas(i) .lt. 2.d2) ) then +!!! write(*,*) 'STRANGE' +! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) then +! write(*,*) 'HIGHDENSa' +! & ,((j-1) + (k-1)*jn)*in+i +! & , d(i,j,k)*dom, e(i,j,k) +! & , kphHI(i,j,k) +! & , kdissH2I(i,j,k) +! endif +! enddo ! Abort if iteration count exceeds maximum @@ -841,7 +2433,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! ! Next j,k ! - enddo + enddo ! end of 'do t = 0, dk*dj-1' #ifdef _OPENMP !$omp end parallel do #endif @@ -852,6 +2444,18 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, +#ifdef GRACKLE_MD + & imchem, igrgr, + & DM, HDII, HeHII, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, +#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, & aye**3) @@ -862,13 +2466,34 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Correct the species to ensure consistency (i.e. type conservation) +!!! write(*,*) 'CHECK7', d(1,1,1), e(1,1,1) +#ifdef ABUNDANCE_CORRECTION call make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, & d, is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal, fh, dtoh) + & in, jn, kn, ispecies, imetal, fh, dtoh +#ifdef GRACKLE_MD + & , imchem, igrgr, dom + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ + & , StoZ, FetoZ + & , fconC, fconO, fconMg, fconAl, fconSi + & , fconS, fconFe +#endif + & ) +#endif endif - +!!! write(*,*) 'CHECK8', d(1,1,1), e(1,1,1) + flush(6) return end @@ -878,6 +2503,18 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, +#ifdef GRACKLE_MD + & imchem, igrgr, + & DM, HDII, HeHII, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, +#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, & factor) @@ -895,6 +2532,21 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), & d(in,jn,kn), metal(in,jn,kn), dust(in,jn,kn) +#ifdef GRACKLE_MD + integer imchem, igrgr + R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) +#endif real*8 factor ! locals @@ -947,11 +2599,65 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, enddo enddo endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + do k = ks+1, ke+1 + do j = js+1, je+1 + do i = is+1, ie+1 + DM(i,j,k) = DM(i,j,k)*factor + HDII(i,j,k) = HDII(i,j,k)*factor + HeHII(i,j,k) = HeHII(i,j,k)*factor + enddo + enddo + enddo + endif +#endif if (imetal .eq. 1) then do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 metal(i,j,k) = metal(i,j,k)*factor +#ifdef GRACKLE_MD + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + CI(i,j,k) = CI(i,j,k)*factor + CII(i,j,k) = CII(i,j,k)*factor + CO(i,j,k) = CO(i,j,k)*factor + CO2(i,j,k) = CO2(i,j,k)*factor + OI(i,j,k) = OI(i,j,k)*factor + OH(i,j,k) = OH(i,j,k)*factor + H2O(i,j,k) = H2O(i,j,k)*factor + O2(i,j,k) = O2(i,j,k)*factor + SiI(i,j,k) = SiI(i,j,k)*factor + SiOI(i,j,k) = SiOI(i,j,k)*factor + SiO2I(i,j,k) = SiO2I(i,j,k)*factor + CH(i,j,k) = CH(i,j,k)*factor + CH2(i,j,k) = CH2(i,j,k)*factor + COII(i,j,k) = COII(i,j,k)*factor + OII(i,j,k) = OII(i,j,k)*factor + OHII(i,j,k) = OHII(i,j,k)*factor + H2OII(i,j,k) = H2OII(i,j,k)*factor + H3OII(i,j,k) = H3OII(i,j,k)*factor + O2II(i,j,k) = O2II(i,j,k)*factor + endif + if (igrgr .eq. 1) then + Mg(i,j,k) = Mg(i,j,k)*factor + Al(i,j,k) = Al(i,j,k)*factor + S(i,j,k) = S(i,j,k)*factor + Fe(i,j,k) = Fe(i,j,k)*factor + SiM(i,j,k) = SiM(i,j,k)*factor + FeM(i,j,k) = FeM(i,j,k)*factor + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*factor + MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor + Fe3O4(i,j,k) = Fe3O4(i,j,k)*factor + AC(i,j,k) = AC(i,j,k)*factor + SiO2D(i,j,k) = SiO2D(i,j,k)*factor + MgO(i,j,k) = MgO(i,j,k)*factor + FeS(i,j,k) = FeS(i,j,k)*factor + Al2O3(i,j,k) = Al2O3(i,j,k)*factor + endif + endif +#endif enddo enddo enddo @@ -974,6 +2680,18 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, +#ifdef GRACKLE_MD + & imchem, igrgr, + & DM, HDII, HeHII, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, +#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal) c ------------------------------------------------------------------- @@ -990,6 +2708,21 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), & metal(in,jn,kn) +#ifdef GRACKLE_MD + integer imchem, igrgr + R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) +#endif ! locals @@ -1031,12 +2764,66 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, enddo enddo endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + do k = ks+1, ke+1 + do j = js+1, je+1 + do i = is+1, ie+1 + DM(i,j,k) = max(DM(i,j,k), tiny) + HDII(i,j,k) = max(HDII(i,j,k), tiny) + HeHII(i,j,k) = max(HeHII(i,j,k), tiny) + enddo + enddo + enddo + endif +#endif if (imetal .eq. 1) then do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 metal(i,j,k) = min(max(metal(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) +#ifdef GRACKLE_MD + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + CI(i,j,k) = max(CI(i,j,k), tiny) + CII(i,j,k) = max(CII(i,j,k), tiny) + CO(i,j,k) = max(CO(i,j,k), tiny) + CO2(i,j,k) = max(CO2(i,j,k), tiny) + OI(i,j,k) = max(OI(i,j,k), tiny) + OH(i,j,k) = max(OH(i,j,k), tiny) + H2O(i,j,k) = max(H2O(i,j,k), tiny) + O2(i,j,k) = max(O2(i,j,k), tiny) + SiI(i,j,k) = max(SiI(i,j,k), tiny) + SiOI(i,j,k) = max(SiOI(i,j,k), tiny) + SiO2I(i,j,k) = max(SiO2I(i,j,k), tiny) + CH(i,j,k) = max(CH(i,j,k), tiny) + CH2(i,j,k) = max(CH2(i,j,k), tiny) + COII(i,j,k) = max(COII(i,j,k), tiny) + OII(i,j,k) = max(OII(i,j,k), tiny) + OHII(i,j,k) = max(OHII(i,j,k), tiny) + H2OII(i,j,k) = max(H2OII(i,j,k), tiny) + H3OII(i,j,k) = max(H3OII(i,j,k), tiny) + O2II(i,j,k) = max(O2II(i,j,k), tiny) + endif + if (igrgr .eq. 1) then + Mg(i,j,k) = max(Mg(i,j,k), tiny) + Al(i,j,k) = max(Al(i,j,k), tiny) + S(i,j,k) = max(S(i,j,k), tiny) + Fe(i,j,k) = max(Fe(i,j,k), tiny) + SiM(i,j,k) = max(SiM(i,j,k), tiny) + FeM(i,j,k) = max(FeM(i,j,k), tiny) + Mg2SiO4(i,j,k) = max(Mg2SiO4(i,j,k), tiny) + MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) + Fe3O4(i,j,k) = max(Fe3O4(i,j,k), tiny) + AC(i,j,k) = max(AC(i,j,k), tiny) + SiO2D(i,j,k) = max(SiO2D(i,j,k), tiny) + MgO(i,j,k) = max(MgO(i,j,k), tiny) + FeS(i,j,k) = max(FeS(i,j,k), tiny) + Al2O3(i,j,k) = max(Al2O3(i,j,k), tiny) + endif + endif +#endif enddo enddo enddo @@ -1074,7 +2861,109 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & h2dust, ncrn, ncrd1, ncrd2, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & iradtrans, kdissH2I, xH2shield, itmask) + & iradtrans, kdissH2I, xH2shield, itmask +#ifdef GRACKLE_MD + & , fh, metal + & , DM, HDII, HeHII, imetal, imchem, igrgr + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , k125 , k129 , k130 , k131 , k132 + & , k133 , k134 , k135 , k136 , k137 + & , k148 , k149 , k150 , k151 , k152 + & , k153 + & , kz15 , kz16 , kz17 , kz18 , kz19 + & , kz20 , kz21 , kz22 , kz23 , kz24 + & , kz25 , kz26 , kz27 , kz28 , kz29 + & , kz30 , kz31 , kz32 , kz33 , kz34 + & , kz35 , kz36 , kz37 , kz38 , kz39 + & , kz40 , kz41 , kz42 , kz43 , kz44 + & , kz45 , kz46 , kz47 , kz48 , kz49 + & , kz50 , kz51 , kz52 , kz53 , kz54 + & , grain_N, grain_Size + & , grain_D, grain_T, grain_dD, grain_dT + & , Hgrain + & , impop3 + & , C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + & , C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + & , F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 + & , kd0, kd1, kd2, kd3, kd4, kd5, kd6, kd7, kd8, kd9 +#endif + & ) ! ------------------------------------------------------------------- implicit NONE @@ -1104,6 +2993,28 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & k24, k25, k26, k28, k29, k30, k31, & piHI, piHeI, & avgsighi, avgsighei, avgsigheii +#ifdef GRACKLE_MD + real*8 k125a(nratec), k129a(nratec), k130a(nratec) + & , k131a(nratec), k132a(nratec), k133a(nratec) + & , k134a(nratec), k135a(nratec), k136a(nratec) + & , k137a(nratec), k148a(nratec), k149a(nratec) + & , k150a(nratec), k151a(nratec), k152a(nratec) + & , k153a(nratec) + & , kz15a(nratec), kz16a(nratec), kz17a(nratec) + & , kz18a(nratec), kz19a(nratec), kz20a(nratec) + & , kz21a(nratec), kz22a(nratec), kz23a(nratec) + & , kz24a(nratec), kz25a(nratec), kz26a(nratec) + & , kz27a(nratec), kz28a(nratec), kz29a(nratec) + & , kz30a(nratec), kz31a(nratec), kz32a(nratec) + & , kz33a(nratec), kz34a(nratec), kz35a(nratec) + & , kz36a(nratec), kz37a(nratec), kz38a(nratec) + & , kz39a(nratec), kz40a(nratec), kz41a(nratec) + & , kz42a(nratec), kz43a(nratec), kz44a(nratec) + & , kz45a(nratec), kz46a(nratec), kz47a(nratec) + & , kz48a(nratec), kz49a(nratec), kz50a(nratec) + & , kz51a(nratec), kz52a(nratec), kz53a(nratec) + & , kz54a(nratec) +#endif ! Density fields @@ -1111,6 +3022,23 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) +#ifdef GRACKLE_MD + R_PREC metal(in,jn,kn) + R_PREC metal_C30(in,jn,kn), metal_F13(in,jn,kn) + R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + integer imetal, imchem, igrgr +#endif ! Radiation fields @@ -1133,7 +3061,20 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & k24shield(in), k25shield(in), k26shield(in), & k28shield(in), k29shield(in), k30shield(in), & k31shield(in) - +#ifdef GRACKLE_MD + real*8 k125(in), k129(in), k130(in), k131(in), k132(in) + & , k133(in), k134(in), k135(in), k136(in), k137(in) + & , k148(in), k149(in), k150(in), k151(in), k152(in) + & , k153(in) + & , kz15(in), kz16(in), kz17(in), kz18(in), kz19(in) + & , kz20(in), kz21(in), kz22(in), kz23(in), kz24(in) + & , kz25(in), kz26(in), kz27(in), kz28(in), kz29(in) + & , kz30(in), kz31(in), kz32(in), kz33(in), kz34(in) + & , kz35(in), kz36(in), kz37(in), kz38(in), kz39(in) + & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) + & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) + & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) +#endif ! 1D temporaries (passed in) integer*8 indixe(in) @@ -1160,8 +3101,115 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & d_logtem0, d_logtem9, d_dlogtem, divrho, N_H2, & f_shield, b_doppler, l_H2shield real*8 k13_CID, k13_DT +#ifdef GRACKLE_MD + real*8 k13ind +#endif +#ifdef GRACKLE_MD + real*8 logT(in), logrho(in) + integer grain_N(2), grain_Size + real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) + & , grain_dD, grain_dT, Hgrain(grain_Size) + integer impop3 + real*8 C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + real*8 C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + integer C30_N(3), C30_Size + real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT + real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) + & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) + & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) + & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) + & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) + real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + real*8 HC30_SiM(C30_Size), HC30_FeM(C30_Size) + & , HC30_Mg2SiO4(C30_Size), HC30_MgSiO3(C30_Size) + & , HC30_Fe3O4(C30_Size), HC30_AC(C30_Size) + & , HC30_SiO2D(C30_Size), HC30_MgO(C30_Size) + & , HC30_FeS(C30_Size), HC30_Al2O3(C30_Size) + real*8 KC30_SiM(C30_Size), KC30_FeM(C30_Size) + & , KC30_Mg2SiO4(C30_Size), KC30_MgSiO3(C30_Size) + & , KC30_Fe3O4(C30_Size), KC30_AC(C30_Size) + & , KC30_SiO2D(C30_Size), KC30_MgO(C30_Size) + & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) + real*8 F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + real*8 F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe + real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + integer F13_N(3), F13_Size + real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT + real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) + & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) + & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) + & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) + & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) + real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + real*8 HF13_SiM(F13_Size), HF13_FeM(F13_Size) + & , HF13_Mg2SiO4(F13_Size), HF13_MgSiO3(F13_Size) + & , HF13_Fe3O4(F13_Size), HF13_AC(F13_Size) + & , HF13_SiO2D(F13_Size), HF13_MgO(F13_Size) + & , HF13_FeS(F13_Size), HF13_Al2O3(F13_Size) + real*8 KF13_SiM(F13_Size), KF13_FeM(F13_Size) + & , KF13_Mg2SiO4(F13_Size), KF13_MgSiO3(F13_Size) + & , KF13_Fe3O4(F13_Size), KF13_AC(F13_Size) + & , KF13_SiO2D(F13_Size), KF13_MgO(F13_Size) + & , KF13_FeS(F13_Size), KF13_Al2O3(F13_Size) + real*8 log_kh2, log_kgg +! grain growth + real*8 FC30_SiM(in), FC30_FeM(in), FC30_Mg2SiO4(in) + & , FC30_MgSiO3(in), FC30_Fe3O4(in), FC30_AC(in) + & , FC30_SiO2D(in), FC30_MgO(in), FC30_FeS(in) + & , FC30_Al2O3(in) + real*8 FF13_SiM(in), FF13_FeM(in), FF13_Mg2SiO4(in) + & , FF13_MgSiO3(in), FF13_Fe3O4(in), FF13_AC(in) + & , FF13_SiO2D(in), FF13_MgO(in), FF13_FeS(in) + & , FF13_Al2O3(in) + real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) + & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) + real*8 fh, mh + parameter (mh = mass_h) !DPC + real*8 HC30(in) + & , kd0_C30(in), kd1_C30(in), kd2_C30(in), kd3_C30(in) + & , kd4_C30(in), kd5_C30(in), kd6_C30(in), kd7_C30(in) + & , kd8_C30(in), kd9_C30(in) + real*8 HF13(in) + & , kd0_F13(in), kd1_F13(in), kd2_F13(in), kd3_F13(in) + & , kd4_F13(in), kd5_F13(in), kd6_F13(in), kd7_F13(in) + & , kd8_F13(in), kd9_F13(in) +#endif real*8 nSSh, nratio +!! if(itmask(1)) +!! &write(*,*) 'b', 0.d0, HI, HII, HeI, HeII, HeIII, +!! & HM, H2I, H2II, DI, DII, HDI ! Set log values of start and end of lookup tables @@ -1287,11 +3335,324 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif +#ifdef GRACKLE_MD +! Look-up for 15-species model -! Look-up for H2 formation on dust + if (ispecies .gt. 3) then + do i = is+1, ie+1 + if (itmask(i)) then + k125(i) = k125a(indixe(i)) + + & (k125a(indixe(i)+1) -k125a(indixe(i)))*tdef(i) + k129(i) = k129a(indixe(i)) + + & (k129a(indixe(i)+1) -k129a(indixe(i)))*tdef(i) + k130(i) = k130a(indixe(i)) + + & (k130a(indixe(i)+1) -k130a(indixe(i)))*tdef(i) + k131(i) = k131a(indixe(i)) + + & (k131a(indixe(i)+1) -k131a(indixe(i)))*tdef(i) + k132(i) = k132a(indixe(i)) + + & (k132a(indixe(i)+1) -k132a(indixe(i)))*tdef(i) + k133(i) = k133a(indixe(i)) + + & (k133a(indixe(i)+1) -k133a(indixe(i)))*tdef(i) + k134(i) = k134a(indixe(i)) + + & (k134a(indixe(i)+1) -k134a(indixe(i)))*tdef(i) + k135(i) = k135a(indixe(i)) + + & (k135a(indixe(i)+1) -k135a(indixe(i)))*tdef(i) + k136(i) = k136a(indixe(i)) + + & (k136a(indixe(i)+1) -k136a(indixe(i)))*tdef(i) + k137(i) = k137a(indixe(i)) + + & (k137a(indixe(i)+1) -k137a(indixe(i)))*tdef(i) + k148(i) = k148a(indixe(i)) + + & (k148a(indixe(i)+1) -k148a(indixe(i)))*tdef(i) + k149(i) = k149a(indixe(i)) + + & (k149a(indixe(i)+1) -k149a(indixe(i)))*tdef(i) + k150(i) = k150a(indixe(i)) + + & (k150a(indixe(i)+1) -k150a(indixe(i)))*tdef(i) + k151(i) = k151a(indixe(i)) + + & (k151a(indixe(i)+1) -k151a(indixe(i)))*tdef(i) + k152(i) = k152a(indixe(i)) + + & (k152a(indixe(i)+1) -k152a(indixe(i)))*tdef(i) + k153(i) = k153a(indixe(i)) + + & (k153a(indixe(i)+1) -k153a(indixe(i)))*tdef(i) + endif + enddo + endif + +! Look-up for metal species model + + if (imchem .eq. 1) then + do i = is+1, ie+1 + if (itmask(i)) then + kz15(i) = kz15a(indixe(i)) + + & (kz15a(indixe(i)+1) -kz15a(indixe(i)))*tdef(i) + kz16(i) = kz16a(indixe(i)) + + & (kz16a(indixe(i)+1) -kz16a(indixe(i)))*tdef(i) + kz17(i) = kz17a(indixe(i)) + + & (kz17a(indixe(i)+1) -kz17a(indixe(i)))*tdef(i) + kz18(i) = kz18a(indixe(i)) + + & (kz18a(indixe(i)+1) -kz18a(indixe(i)))*tdef(i) + kz19(i) = kz19a(indixe(i)) + + & (kz19a(indixe(i)+1) -kz19a(indixe(i)))*tdef(i) + kz20(i) = kz20a(indixe(i)) + + & (kz20a(indixe(i)+1) -kz20a(indixe(i)))*tdef(i) + kz21(i) = kz21a(indixe(i)) + + & (kz21a(indixe(i)+1) -kz21a(indixe(i)))*tdef(i) + kz22(i) = kz22a(indixe(i)) + + & (kz22a(indixe(i)+1) -kz22a(indixe(i)))*tdef(i) + kz23(i) = kz23a(indixe(i)) + + & (kz23a(indixe(i)+1) -kz23a(indixe(i)))*tdef(i) + kz24(i) = kz24a(indixe(i)) + + & (kz24a(indixe(i)+1) -kz24a(indixe(i)))*tdef(i) + kz25(i) = kz25a(indixe(i)) + + & (kz25a(indixe(i)+1) -kz25a(indixe(i)))*tdef(i) + kz26(i) = kz26a(indixe(i)) + + & (kz26a(indixe(i)+1) -kz26a(indixe(i)))*tdef(i) + kz27(i) = kz27a(indixe(i)) + + & (kz27a(indixe(i)+1) -kz27a(indixe(i)))*tdef(i) + kz28(i) = kz28a(indixe(i)) + + & (kz28a(indixe(i)+1) -kz28a(indixe(i)))*tdef(i) + kz29(i) = kz29a(indixe(i)) + + & (kz29a(indixe(i)+1) -kz29a(indixe(i)))*tdef(i) + kz30(i) = kz30a(indixe(i)) + + & (kz30a(indixe(i)+1) -kz30a(indixe(i)))*tdef(i) + kz31(i) = kz31a(indixe(i)) + + & (kz31a(indixe(i)+1) -kz31a(indixe(i)))*tdef(i) + kz32(i) = kz32a(indixe(i)) + + & (kz32a(indixe(i)+1) -kz32a(indixe(i)))*tdef(i) + kz33(i) = kz33a(indixe(i)) + + & (kz33a(indixe(i)+1) -kz33a(indixe(i)))*tdef(i) + kz34(i) = kz34a(indixe(i)) + + & (kz34a(indixe(i)+1) -kz34a(indixe(i)))*tdef(i) + kz35(i) = kz35a(indixe(i)) + + & (kz35a(indixe(i)+1) -kz35a(indixe(i)))*tdef(i) + kz36(i) = kz36a(indixe(i)) + + & (kz36a(indixe(i)+1) -kz36a(indixe(i)))*tdef(i) + kz37(i) = kz37a(indixe(i)) + + & (kz37a(indixe(i)+1) -kz37a(indixe(i)))*tdef(i) + kz38(i) = kz38a(indixe(i)) + + & (kz38a(indixe(i)+1) -kz38a(indixe(i)))*tdef(i) + kz39(i) = kz39a(indixe(i)) + + & (kz39a(indixe(i)+1) -kz39a(indixe(i)))*tdef(i) + kz40(i) = kz40a(indixe(i)) + + & (kz40a(indixe(i)+1) -kz40a(indixe(i)))*tdef(i) + kz41(i) = kz41a(indixe(i)) + + & (kz41a(indixe(i)+1) -kz41a(indixe(i)))*tdef(i) + kz42(i) = kz42a(indixe(i)) + + & (kz42a(indixe(i)+1) -kz42a(indixe(i)))*tdef(i) + kz43(i) = kz43a(indixe(i)) + + & (kz43a(indixe(i)+1) -kz43a(indixe(i)))*tdef(i) + kz44(i) = kz44a(indixe(i)) + + & (kz44a(indixe(i)+1) -kz44a(indixe(i)))*tdef(i) + kz45(i) = kz45a(indixe(i)) + + & (kz45a(indixe(i)+1) -kz45a(indixe(i)))*tdef(i) + kz46(i) = kz46a(indixe(i)) + + & (kz46a(indixe(i)+1) -kz46a(indixe(i)))*tdef(i) + kz47(i) = kz47a(indixe(i)) + + & (kz47a(indixe(i)+1) -kz47a(indixe(i)))*tdef(i) + kz48(i) = kz48a(indixe(i)) + + & (kz48a(indixe(i)+1) -kz48a(indixe(i)))*tdef(i) + kz49(i) = kz49a(indixe(i)) + + & (kz49a(indixe(i)+1) -kz49a(indixe(i)))*tdef(i) + kz50(i) = kz50a(indixe(i)) + + & (kz50a(indixe(i)+1) -kz50a(indixe(i)))*tdef(i) + kz51(i) = kz51a(indixe(i)) + + & (kz51a(indixe(i)+1) -kz51a(indixe(i)))*tdef(i) + kz52(i) = kz52a(indixe(i)) + + & (kz52a(indixe(i)+1) -kz52a(indixe(i)))*tdef(i) + kz53(i) = kz53a(indixe(i)) + + & (kz53a(indixe(i)+1) -kz53a(indixe(i)))*tdef(i) + kz54(i) = kz54a(indixe(i)) + + & (kz54a(indixe(i)+1) -kz54a(indixe(i)))*tdef(i) +#define CHEM_TEMPO +#ifdef CHEM_TEMPO +!!!!!!!!!! He-baring +!!!!!!!!!! k3(i) = 0.d0 +!!!!!!!!!! k4(i) = 0.d0 +!!!!!!!!!! k5(i) = 0.d0 +!!!!!!!!!! k6(i) = 0.d0 +!!!!!!!!!! k58(i) = 0.d0 +!!!!!!!!!! k148(i) = 0.d0 +!!!!!!!!!! k149(i) = 0.d0 +!!!!!!!!!! k150(i) = 0.d0 +!!!!!!!!!! k151(i) = 0.d0 +!!!!!!!!!! k152(i) = 0.d0 +!!!!!!!!!! k153(i) = 0.d0 + +!!!!!!!!!! C-baring +!!!! kz15(i) = 0.d0 +!!!! kz16(i) = 0.d0 +!!!! kz20(i) = 0.d0 +!!!! kz23(i) = 0.d0 +!! kz26(i) = 0.d0 +!!!! kz27(i) = 0.d0 +!! kz28(i) = 0.d0 +!! kz29(i) = 0.d0 +!! kz32(i) = 0.d0 +!! kz37(i) = 0.d0 +!! kz38(i) = 0.d0!!!!! +!! kz43(i) = 0.d0 +!!!! kz44(i) = 0.d0 +!!!! kz51(i) = 0.d0 + +!!!!!!!!!! H3OII +!! kz42(i) = 0.d0 +!! kz48(i) = 0.d0 +!! kz49(i) = 0.d0 +#endif + endif + enddo + endif +#endif + +#ifdef GRACKLE_MD + +! Compute grain size increment + + if (anydust) then + if (impop3 .gt. 0) then + + do i = is+1, ie+1 + if ( itmask(i) ) then !! TEMPO !! + metal_C30(i,j,k) = 1.0_DKIND * metal(i,j,k) + metal_F13(i,j,k) = 0.0_DKIND * metal(i,j,k) + endif + enddo + + call calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , metal, metal_C30, metal_F13 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 + & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO + & , C30_r0FeS, C30_r0Al2O3 + & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 + & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO + & , C30_a0FeS, C30_a0Al2O3 + & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 + & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO + & , C30_v0FeS, C30_v0Al2O3 + & , C30_N + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO + & , F13_r0FeS, F13_r0Al2O3 + & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 + & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO + & , F13_a0FeS, F13_a0Al2O3 + & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 + & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO + & , F13_v0FeS, F13_v0Al2O3 + & , F13_N + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & ) + endif + endif +#endif + +! Look-up for H2 formation on dust if (anydust) then +#ifdef GRACKLE_MD + do i = is+1, ie+1 + if ( itmask(i) ) then + logT(i) = log10(tgas1d(i)) + logrho(i) = log10(d(i,j,k) * dom*mh) + endif + enddo + + if(impop3 .eq. 0) then + + do i = is+1, ie+1 + if ( itmask(i) ) then + + call interpolate_2D_g( + & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, + & grain_T, grain_dT, int8(grain_Size), + & Hgrain, log_kh2) + + h2dust(i) = 1.d1**(log_kh2)/ dom + & * metal(i,j,k)/(0.02d0*d(i,j,k)) + + endif + enddo + else !! impop3 + + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 + & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO + & , HC30_FeS, HC30_Al2O3 + & , HC30 + & ) + call lookup_dust_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 + & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO + & , HF13_FeS, HF13_Al2O3 + & , HF13 + & ) + + do i = is+1, ie+1 + if ( itmask(i) ) then + h2dust(i) = (HC30(i) * metal_C30(i,j,k) + & + HF13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + endif + enddo + + endif !! impop3 + +#else d_logtem0 = log(dtemstart) d_logtem9 = log(dtemend) d_dlogtem = (log(dtemend) - log(dtemstart))/ @@ -1341,8 +3702,140 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif endif enddo - endif +#endif + +#ifdef GRACKLE_MD +! Compute grain growth rate + + if(igrgr .eq. 1) then + if(impop3 .gt. 0) then + + call lookup_grain_growth_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 + & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO + & , FC30_FeS, FC30_Al2O3 + & , metal_C30 + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_N, C30_Size + & , C30_D, C30_T, C30_dD, C30_dT + & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 + & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO + & , C30_RFeS, C30_RAl2O3 + & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 + & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO + & , C30_dRFeS, C30_dRAl2O3 + & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 + & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO + & , KC30_FeS, KC30_Al2O3 + & , kd0_C30, kd1_C30, kd2_C30, kd3_C30, kd4_C30 + & , kd5_C30, kd6_C30, kd7_C30, kd8_C30, kd9_C30 + & ) + call lookup_grain_growth_rates1d( + & itmask + & , in, jn, kn, is, ie, j, k + & , logrho, logT + & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 + & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO + & , FF13_FeS, FF13_Al2O3 + & , metal_F13 + & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO + & , F13_fFeS, F13_fAl2O3 + & , F13_N, F13_Size + & , F13_D, F13_T, F13_dD, F13_dT + & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 + & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO + & , F13_RFeS, F13_RAl2O3 + & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 + & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO + & , F13_dRFeS, F13_dRAl2O3 + & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 + & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO + & , KF13_FeS, KF13_Al2O3 + & , kd0_F13, kd1_F13, kd2_F13, kd3_F13, kd4_F13 + & , kd5_F13, kd6_F13, kd7_F13, kd8_F13, kd9_F13 + & ) + + do i = is+1, ie+1 + if ( itmask(i) ) then + + kd0(i) = (kd0_C30(i) * metal_C30(i,j,k) + & + kd0_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * SiI(i,j,k) / 28._DKIND**1.5_DKIND + + kd1(i) = (kd1_C30(i) * metal_C30(i,j,k) + & + kd1_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * Fe(i,j,k) / 56._DKIND**1.5_DKIND + + kd2(i) = (kd2_C30(i) * metal_C30(i,j,k) + & + kd2_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & / 2._DKIND + & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND + & / 3._DKIND ) + + kd3(i) = (kd3_C30(i) * metal_C30(i,j,k) + & + kd3_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND + & / 2._DKIND ) + + kd4(i) = (kd4_C30(i) * metal_C30(i,j,k) + & + kd4_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * min( Fe (i,j,k) / 56._DKIND**1.5_DKIND + & / 3._DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND + & / 4._DKIND ) + + kd5(i) = (kd5_C30(i) * metal_C30(i,j,k) + & + kd5_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * CI(i,j,k) / 12._DKIND**1.5_DKIND + + kd6(i) = (kd6_C30(i) * metal_C30(i,j,k) + & + kd6_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * SiO2I(i,j,k) / 60._DKIND**1.5_DKIND + + kd7(i) = (kd7_C30(i) * metal_C30(i,j,k) + & + kd7_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND ) + + kd8(i) = (kd8_C30(i) * metal_C30(i,j,k) + & + kd8_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * min( S (i,j,k) / 32._DKIND**1.5_DKIND + & , Fe(i,j,k) / 56._DKIND**1.5_DKIND ) + + kd9(i) = (kd9_C30(i) * metal_C30(i,j,k) + & + kd9_F13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) / dom + & * min( Al (i,j,k) / 27._DKIND**1.5_DKIND + & / 2._DKIND + & , H2O(i,j,k) / 18._DKIND**1.5_DKIND + & / 3._DKIND ) + + endif + enddo + endif !! impop3 + endif +#endif + endif ! Include approximate self-shielding factors if requested do i = is+1, ie+1 @@ -1669,7 +4162,30 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif +!!#define USE_PALLA_SALPETER_STAHLER1983 +!!#if defined(GRACKLE_MD) && defined(USE_PALLA_SALPETER_STAHLER1983) +!! if (ispecies .gt. 1 .and. ithreebody .eq. 1) then +!! do i = is+1, ie+1 +!! if (itmask(i)) then +!! nh = (HI(i,j,k) + H2I(i,j,k)/2._DKIND)*dom +!! k13ind = 1._DKIND / (1._DKIND + nh / k13dd(i,3)) +!! k13(i) = 10._DKIND**( +!! & (1._DKIND-k13ind) * k13dd(i,2) +!! & + k13ind * k13dd(i,1) ) +!! endif +!! enddo +!! endif +!!#endif #endif /* USE_DENSITY_DEPENDENT_H2_DISSOCIATION_RATE */ +!! if(itmask(1)) +!! & write(*,'(A1,36E9.1)') 'c', +!! & k1, k2, k3, k4, k5, k6, k7, k8, k9, k10, k11, +!! & k12, k13, k14, k15, k16, k17, k18, k19, k22, +!! & k24, k25, k26, k28, k29, k30, +!! & k50, k51, k52, k53, k54, k55, k56, k57, k58 +!!! 1 1 +!! if(itmask(1)) +!! & write(*,*) 'c', k13, k22 return end @@ -1798,8 +4314,13 @@ subroutine rate_timestep_g( ! Add H2 formation on dust grains if (anydust) then +#ifdef GRACKLE_MD + HIdot(i) = HIdot(i) + & - 2._DKIND * h2dust(i) +#else HIdot(i) = HIdot(i) & - 2._DKIND * h2dust(i) * rhoH(i) +#endif endif ! Compute the electron density rate-of-change @@ -1830,21 +4351,31 @@ subroutine rate_timestep_g( & (HI(i,j,k) * ncrd1(i) + & H2I(i,j,k) * 0.5_DKIND * ncrd2(i)))))**(-1._DKIND) + ! We only want to apply this if the formation dominates, but we + ! need to apply it outside the delta calculation. +#ifdef CORRECTED_BY_CHIAKI2020FEB H2delta(i) = & HI(i,j,k) * - & ( 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND + & ( (3.53_DKIND * k8 (i) * HM(i,j,k) + & + 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND) + & * h2heatfac(i) & - 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND) - - ! We only want to apply this if the formation dominates, but we - ! need to apply it outside the delta calculation. +#else if(H2delta(i).gt.0._DKIND) then H2delta(i) = H2delta(i) * h2heatfac(i) endif +#endif if (anydust) then +#ifdef GRACKLE_MD + H2delta(i) = H2delta(i) + + & h2dust(i) * HI(i,j,k) * + & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) +#else H2delta(i) = H2delta(i) + & h2dust(i) * HI(i,j,k) * rhoH(i) * & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) +#endif endif ! H2dmag = abs(H2delta)/( @@ -1858,6 +4389,54 @@ subroutine rate_timestep_g( ! & + H2I(i,j,k)*( k21(i) * HI(i,j,k)**2.0_DKIND ! & - k23(i) * H2I(i,j,k)) !H * (k22 * H^2 - k13 * H_2) + H_2 * (k21 * H^2 - k23 * H_2) */ +#ifdef CHEM_DEBUG +CCCCC chunit = (1.60218e-12_DKIND)/(2._DKIND*(xbase1/tbase1)**2*mh) ! 1 eV per H2 formed +CCCCC dom = 1.333333333333333 +CCCCC tbase1 = 1406663214374408.5 +CCCCC xbase1 = 8.4155002150553872E+020 +CCCCC coolunit*dom/mh = vbase**2 / tbase1 = 2.5444239786382621E-004 +CCCCC coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) +CCCCC = vbase1**2 * mh / dom / tbase1 +! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +!!! write(*,*) +!!! & d(i,j,k) +!!! & , k22(i) * 0.75**3 * dom / 1406663214374408.5 +!!! & , HI(i,j,k) / 0.75 +!!! & , k22(i) * HI(i,j,k)**3 / 0.75 /1406663214374408.5 +!! write(*,*) +!! & d(i,j,k) +!! & , 4.48_DKIND*(1.60218e-12_DKIND) +!! & , k22(i) * HI(i,j,k)**3 / 0.75 /1406663214374408.5 +!! & , h2heatfac(i) +!! & , 4.48_DKIND*(1.60218e-12_DKIND) ! erg +!! & * k22(i) * HI(i,j,k)**3 / 0.75 /1406663214374408.5 ! /cc/s +!! & * h2heatfac(i) +!! & / (d(i,j,k) / 0.75 * 1.6726d-24) ! / (g/cc) +!! & , HI(i,j,k) * +!! & ( 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND ) +!! & * h2heatfac(i) +!! & /d(i,j,k)*1.60218e-12_DKIND +!! & / 2._DKIND / 1.6726d-24 / 1406663214374408.5 +! write(*,*) +! & d(i,j,k) +! & , h2heatfac(i) +! & , HI(i,j,k) * +! & ( 3.53_DKIND * k8 (i) * HM(i,j,k) ) +! & * h2heatfac(i) +! & *chunit/d(i,j,k)*2.5444239786382621E-004 +! & , HI(i,j,k) * +! & ( 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND ) +! & * h2heatfac(i) +! & *chunit/d(i,j,k)*2.5444239786382621E-004 +! & , HI(i,j,k) * +! & (- 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND ) +! & *chunit/d(i,j,k)*2.5444239786382621E-004 +! & , h2dust(i) * HI(i,j,k) * +! & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) +! & *chunit/d(i,j,k)*2.5444239786382621E-004 +! & , chunit*H2delta(i)/d(i,j,k)*2.5444239786382621E-004 +! endif +#endif endif ! itmask enddo endif @@ -1911,7 +4490,42 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & dedot_prev, HIdot_prev, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask) + & itmask +#ifdef GRACKLE_MD + & , DM, HDII, HeHII, imetal, metal, imchem, igrgr + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , k125, k129, k130, k131, k132 + & , k133, k134, k135, k136, k137 + & , k148, k149, k150, k151, k152 + & , k153 + & , kz15 , kz16 , kz17 , kz18 , kz19 + & , kz20 , kz21 , kz22 , kz23 , kz24 + & , kz25 , kz26 , kz27 , kz28 , kz29 + & , kz30 , kz31 , kz32 , kz33 , kz34 + & , kz35 , kz36 , kz37 , kz38 , kz39 + & , kz40 , kz41 , kz42 , kz43 , kz44 + & , kz45 , kz46 , kz47 , kz48 , kz49 + & , kz50 , kz51 , kz52 , kz53 , kz54 + & , DMp, HDIIp, HeHIIp + & , CIp, CIIp, COp, CO2p + & , OIp, OHp, H2Op, O2p + & , SiIp, SiOIp, SiO2Ip + & , CHp, CH2p, COIIp, OIIp + & , OHIIp, H2OIIp, H3OIIp, O2IIp + & , Mgp, Alp, Sp, Fep + & , SiMp, FeMp, Mg2SiO4p, MgSiO3p, Fe3O4p + & , ACp, SiO2Dp, MgOp, FeSp, Al2O3p + & , kd0, kd1, kd2, kd3, kd4 + & , kd5, kd6, kd7, kd8, kd9 +#endif + & ) c ------------------------------------------------------------------- implicit NONE @@ -1931,6 +4545,22 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & d(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) +#ifdef GRACKLE_MD + integer imetal, imchem, igrgr + R_PREC metal(in,jn,kn) + R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) +#endif ! Radiation Fields R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn) @@ -1949,12 +4579,42 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & k28shield(in), k29shield(in), k30shield(in), & k31shield(in), & k24, k25, k26, k27, k28, k29, k30 +#ifdef GRACKLE_MD + real*8 k125(in), k129(in), k130(in), k131(in), k132(in) + & , k133(in), k134(in), k135(in), k136(in), k137(in) + & , k148(in), k149(in), k150(in), k151(in), k152(in) + & , k153(in) + & , kz15(in), kz16(in), kz17(in), kz18(in), kz19(in) + & , kz20(in), kz21(in), kz22(in), kz23(in), kz24(in) + & , kz25(in), kz26(in), kz27(in), kz28(in), kz29(in) + & , kz30(in), kz31(in), kz32(in), kz33(in), kz34(in) + & , kz35(in), kz36(in), kz37(in), kz38(in), kz39(in) + & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) + & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) + & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) +#endif ! temporaries (passed in) real*8 HIp(in), HIIp(in), HeIp(in), HeIIp(in), HeIIIp(in), & HMp(in), H2Ip(in), H2IIp(in), dep(in), & DIp(in), DIIp(in), HDIp(in) +#ifdef GRACKLE_MD + real*8 DMp(in) , HDIIp(in) , HeHIIp(in) + & , CIp(in) , CIIp(in) , COp(in) + & , CO2p(in) , OIp(in) , OHp(in) + & , H2Op(in) , O2p(in) , SiIp(in) + & , SiOIp(in) , SiO2Ip(in) , CHp(in) + & , CH2p(in) , COIIp(in) , OIIp(in) + & , OHIIp(in) , H2OIIp(in) , H3OIIp(in) + & , O2IIp(in) , Mgp(in) , Alp(in) + & , Sp(in) , Fep(in) , SiMp(in) + & , FeMp(in) , Mg2SiO4p(in), MgSiO3p(in) + & , Fe3O4p(in), ACp(in) , SiO2Dp(in) + & , MgOp(in) , FeSp(in) , Al2O3p(in) + real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) + & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) +#endif ! locals @@ -2061,7 +4721,18 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) & acoef = acoef + kphHeI(i,j,k) - +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 4._DKIND * ( 0._DKIND + & + k152(i) * HeHII(i,j,k) * HI(i,j,k) / 5._DKIND + & + k153(i) * HeHII(i,j,k) * de(i,j,k) / 5._DKIND + & ) + acoef = acoef + & + k148(i) * HII(i,j,k) + & + k149(i) * HII(i,j,k) + & + k150(i) * H2II(i,j,k) / 2._DKIND + endif +#endif HeIp(i) = ( scoef*dtit(i) + HeI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -2079,7 +4750,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) & acoef = acoef + kphHeII(i,j,k) - +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + acoef = acoef + & + k151(i) * HI(i,j,k) + endif +#endif HeIIp(i) = ( scoef*dtit(i) + HeII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -2127,13 +4803,90 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k57(i)* HI(i,j,k) & + k58(i)* HeI(i,j,k)/4._DKIND & + k24shield(i) +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) +!!! & write(*,*) 'HI a', scoef, acoef if (iradtrans .eq. 1) acoef = acoef + kphHI(i,j,k) +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) +!!! & write(*,*) 'HI b', scoef, acoef if (anydust) then +#ifdef GRACKLE_MD + acoef = acoef + 2._DKIND * h2dust(i) +#else acoef = acoef + 2._DKIND * h2dust(i) * rhoH(i) +#endif endif - +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) +!!! & write(*,*) 'HI c', scoef, acoef +#ifdef CONTRIBUTION_OF_MINOR_SPECIES + if (ispecies .gt. 2) then + scoef = scoef + & + k50(i) * HII(i,j,k) * DI(i,j,k) / 2._DKIND + & + k54(i) * H2I(i,j,k) * DI(i,j,k) / 4._DKIND + acoef = acoef + & + k51(i) * DII(i,j,k) / 2._DKIND + & + k55(i) * HDI(i,j,k) / 3._DKIND + endif +#endif +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) +!!! & write(*,*) 'HI d', scoef, acoef +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k131(i) * HDII(i,j,k) * de(i,j,k) / 3._DKIND + & + k134(i) * HII(i,j,k) * DM(i,j,k) / 2._DKIND + & + k135(i) * HM(i,j,k) * DI(i,j,k) / 2._DKIND + & + k150(i) * HeI(i,j,k) * H2II(i,j,k) / 8._DKIND + & + k153(i) * HeHII(i,j,k) * de(i,j,k) / 5._DKIND + acoef = acoef + & + k125(i) * HDII(i,j,k) / 3._DKIND + & + k130(i) * DII(i,j,k) / 2._DKIND + & + k136(i) * DM(i,j,k) / 2._DKIND + & + k137(i) * DM(i,j,k) / 2._DKIND + & + k151(i) * HeII(i,j,k) / 4._DKIND + & + k152(i) * HeHII(i,j,k) / 5._DKIND + endif +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) +!!! & write(*,*) 'HI e', scoef, acoef + if ( (imchem .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then + scoef = scoef + & + kz20(i) * CI(i,j,k) * H2I(i,j,k) / 24._DKIND + & + kz21(i) * OI(i,j,k) * H2I(i,j,k) / 32._DKIND + & + kz22(i) * HII(i,j,k) * OI(i,j,k) / 16._DKIND + & + kz23(i) * H2I(i,j,k) * CH(i,j,k) / 26._DKIND + & + kz24(i) * H2I(i,j,k) * OH(i,j,k) / 34._DKIND + & + kz26(i) * OH(i,j,k) * CO(i,j,k) / 476._DKIND + & + kz28(i) * CI(i,j,k) * OH(i,j,k) / 204._DKIND + & + kz32(i) * OI(i,j,k) * CH(i,j,k) / 208._DKIND + & + kz33(i) * OI(i,j,k) * OH(i,j,k) / 272._DKIND + & + kz34(i) * HII(i,j,k) * OH(i,j,k) / 17._DKIND + & + kz35(i) * HII(i,j,k) * H2O(i,j,k) / 18._DKIND + & + kz36(i) * HII(i,j,k) * O2(i,j,k) / 32._DKIND + & + kz37(i) * CII(i,j,k) * OH(i,j,k) / 204._DKIND + & + kz40(i) * OII(i,j,k) * H2I(i,j,k) / 32._DKIND + & + kz41(i) * OHII(i,j,k) * H2I(i,j,k) / 34._DKIND + & + kz42(i) * H2OII(i,j,k) * H2I(i,j,k) / 36._DKIND + & + kz46(i) * H2OII(i,j,k) * de(i,j,k) / 18._DKIND + & + kz48(i) * H3OII(i,j,k) * de(i,j,k) / 19._DKIND + & + kz49(i) * H3OII(i,j,k) * de(i,j,k) / 9.5_DKIND + & + kz52(i) * SiI(i,j,k) * OH(i,j,k) / 476._DKIND + & + kz54(i) * SiOI(i,j,k) * OH(i,j,k) / 748._DKIND + acoef = acoef + & + kz15(i) * CH(i,j,k) / 13._DKIND + & + kz16(i) * CH2(i,j,k) / 14._DKIND + & + kz17(i) * OH(i,j,k) / 17._DKIND + & + kz18(i) * H2O(i,j,k) / 18._DKIND + & + kz19(i) * O2(i,j,k) / 32._DKIND + & + kz27(i) * CI(i,j,k) / 12._DKIND + & + kz30(i) * OI(i,j,k) / 16._DKIND + & + kz39(i) * OII(i,j,k) / 16._DKIND + & + kz43(i) * COII(i,j,k) / 28._DKIND + endif +!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) +!!! & write(*,*) 'HI f', scoef, acoef +#endif HIp(i) = ( scoef*dtit(i) + HI(i,j,k) ) / & ( 1. + acoef*dtit(i) ) if (HIp(i) .ne. HIp(i)) then @@ -2143,6 +4896,33 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, write(*,*) 'HUGE HIp! :: ', i, j, k, HIp(i), HI(i,j,k), $ HII(i,j,k), de(i,j,k), H2I(i,j,k), $ kphHI(i,j,k) +#ifdef CORRECTED_BY_CHIAKI2020MAY + write(*,*) 'p1', HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) + write(*,*) 'p2', HM(i,j,k), H2II(i,j,k) + if (ispecies .gt. 2) then + write(*,*) 'p3', DI(i,j,k), DII(i,j,k), HDI(i,j,k) + endif + if (ispecies .gt. 3) then + write(*,*) 'p4', DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) + endif + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + write(*,*) 'm1', CI(i,j,k), CII(i,j,k), CO(i,j,k), CO2(i,j,k) + write(*,*) 'm2', OI(i,j,k), OH(i,j,k), H2O(i,j,k), O2(i,j,k) + write(*,*) 'm3', SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) + write(*,*) 'm4', CH(i,j,k), CH2(i,j,k), COII(i,j,k), OII(i,j,k) + write(*,*) 'm5', OHII(i,j,k), H2OII(i,j,k) + & , H3OII(i,j,k), O2II(i,j,k) + endif + if (igrgr .eq. 1) then + write(*,*) 'm6', Mg(i,j,k), Al(i,j,k), S(i,j,k), Fe(i,j,k) + write(*,*) 'd1', SiM(i,j,k), FeM(i,j,k), Mg2SiO4(i,j,k) + & , MgSiO3(i,j,k), Fe3O4(i,j,k) + write(*,*) 'd2', AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) + & , FeS(i,j,k), Al2O3(i,j,k) + endif + endif +#endif #ifdef _OPENMP !$omp end critical #endif @@ -2164,6 +4944,38 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k11(i) * H2I(i,j,k)/2._DKIND & + k16(i) * HM(i,j,k) & + k17(i) * HM(i,j,k) +#ifdef CONTRIBUTION_OF_MINOR_SPECIES + if (ispecies .gt. 2) then + scoef = scoef + & + k51(i) * HI (i,j,k) * DII(i,j,k) / 2._DKIND + & + k52(i) * H2I(i,j,k) * DII(i,j,k) / 4._DKIND + acoef = acoef + & + k50(i) * DI (i,j,k) / 2._DKIND + & + k53(i) * HDI(i,j,k) / 3._DKIND + endif +#endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k125(i) * HDII(i,j,k) * HI(i,j,k) / 3._DKIND + acoef = acoef + & + k129(i) * DI(i,j,k) / 2._DKIND + & + k134(i) * DM(i,j,k) / 2._DKIND + & + k148(i) * HeI(i,j,k) / 4._DKIND + & + k149(i) * HeI(i,j,k) / 4._DKIND + endif + if ( (imchem .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then + scoef = scoef + & + kz39(i) * OII(i,j,k) * HI(i,j,k) / 16._DKIND + & + kz43(i) * COII(i,j,k) * HI(i,j,k) / 28._DKIND + acoef = acoef + & + kz22(i) * OI(i,j,k) / 16._DKIND + & + kz34(i) * OH(i,j,k) / 17._DKIND + & + kz35(i) * H2O(i,j,k) / 18._DKIND + & + kz36(i) * O2(i,j,k) / 32._DKIND + endif +#endif HIIp(i) = ( scoef*dtit(i) + HII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) ! @@ -2194,6 +5006,37 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k14(i)*HM(i,j,k) & - k7(i) *HI(i,j,k) & - k18(i)*H2II(i,j,k)/2._DKIND) +#ifdef CONTRIBUTION_OF_MINOR_SPECIES + if (ispecies .gt. 2) then + scoef = scoef + & + k56(i) * DI (i,j,k) * HM(i,j,k) / 2._DKIND + acoef = acoef + & - k1 (i) * DI (i,j,k) / 2._DKIND + & + k2 (i) * DII(i,j,k) / 2._DKIND + endif +#endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k137(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND + acoef = acoef + & + k131(i) * HDII(i,j,k) / 3._DKIND + & + k132(i) * DI(i,j,k) / 2._DKIND + & + k153(i) * HeHII(i,j,k) / 5._DKIND + endif + if ( (imchem .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then + scoef = scoef + acoef = acoef + & + kz44(i) * CII(i,j,k) / 12._DKIND + & + kz45(i) * OII(i,j,k) / 16._DKIND + & + kz46(i) * H2OII(i,j,k) / 18._DKIND + & + kz47(i) * H2OII(i,j,k) / 18._DKIND + & + kz48(i) * H3OII(i,j,k) / 19._DKIND + & + kz49(i) * H3OII(i,j,k) / 19._DKIND + & + kz50(i) * O2II(i,j,k) / 32._DKIND + endif +#endif dep(i) = ( scoef*dtit(i) + de(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -2208,11 +5051,57 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k29shield(i) + k31shield(i) if (anydust) then +#ifdef GRACKLE_MD + scoef = scoef + 2._DKIND * h2dust(i) * + & HI(i,j,k) +#else scoef = scoef + 2._DKIND * h2dust(i) * & HI(i,j,k) * rhoH(i) +#endif endif - - H2Ip(i) = ( scoef*dtit(i) + H2I(i,j,k) ) +#ifdef CONTRIBUTION_OF_MINOR_SPECIES + if (ispecies .gt. 2) then + scoef = scoef + 2._DKIND * ( + & k53(i) * HDI(i,j,k) * HII(i,j,k) / 3._DKIND + & + k55(i) * HDI(i,j,k) * HI (i,j,k) / 3._DKIND + & ) + acoef = acoef + & + k52(i) * DII(i,j,k) / 2._DKIND + & + k54(i) * DI (i,j,k) / 2._DKIND + endif +#endif +#ifdef GRACKLE_MD + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + scoef = scoef + 2._DKIND * ( 0._DKIND + & + kz15(i) * HI(i,j,k) * CH(i,j,k) / 13._DKIND + & + kz16(i) * HI(i,j,k) * CH2(i,j,k) / 14._DKIND + & + kz17(i) * HI(i,j,k) * OH(i,j,k) / 17._DKIND + & + kz18(i) * HI(i,j,k) * H2O(i,j,k) / 18._DKIND + & + kz47(i) * H2OII(i,j,k) * de(i,j,k) / 18._DKIND + & ) + acoef = acoef + & + kz20(i) * CI(i,j,k) / 12._DKIND + & + kz21(i) * OI(i,j,k) / 16._DKIND + & + kz23(i) * CH(i,j,k) / 13._DKIND + & + kz24(i) * OH(i,j,k) / 17._DKIND + & + kz40(i) * OII(i,j,k) / 16._DKIND + & + kz41(i) * OHII(i,j,k) / 17._DKIND + & + kz42(i) * H2OII(i,j,k) / 18._DKIND + & + kz51(i) * CI(i,j,k) / 12._DKIND + endif + if(igrgr .eq. 1) then + scoef = scoef + 2._DKIND * ( + & kd2(i) * 3._DKIND + & + kd3(i) * 2._DKIND + & + kd4(i) * 4._DKIND + & + kd7(i) + & + kd9(i) * 3._DKIND + & ) + endif + endif +#endif + H2Ip(i) = ( scoef*dtit(i) + H2I(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) ! 8) H- @@ -2222,6 +5111,20 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & (k16(i) + k17(i)) * HII(i,j,k) + & k14(i) * de(i,j,k) + k19(i) * H2II(i,j,k)/2.0 + & k27 +#ifdef CONTRIBUTION_OF_MINOR_SPECIES + if (ispecies .gt. 2) then + acoef = acoef + & + k56(i) * DI (i,j,k) / 2._DKIND + endif +#endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + & + k136(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND + acoef = acoef + & + k135(i) * DI(i,j,k) / 2._DKIND + endif +#endif HMp(i) = (scoef*dtit(i) + HM(i,j,k)) & / (1.0 + acoef*dtit(i)) @@ -2237,7 +5140,21 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k19(i)*HMp(i) & + (k28shield(i)+k30shield(i)) & ) - +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + H2IIp(i) = 2._DKIND * ( k9 (i)*HIp(i)*HIIp(i) + & + k11(i)*H2Ip(i)/2._DKIND*HIIp(i) + & + k17(i)*HMp(i)*HIIp(i) + & + k29shield(i)*H2Ip(i) + & + k152(i)*HeHII(i,j,k)*HIp(i)/5._DKIND + & ) + & / ( k10(i)*HIp(i) + k18(i)*dep(i) + & + k19(i)*HMp(i) + & + (k28shield(i)+k30shield(i)) + & + k150(i)*HeIp(i)/4._DKIND + & ) + endif +#endif endif ! itmask enddo ! @@ -2262,6 +5179,20 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k56(i) * HM(i,j,k) & + k24shield(i) if (iradtrans .eq. 1) acoef = acoef + kphHI(i,j,k) +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 2._DKIND * ( 0._DKIND + & + k131(i) * HDII(i,j,k) * de(i,j,k) / 3._DKIND + & + k133(i) * DII(i,j,k) * DM(i,j,k) / 2._DKIND + & + k134(i) * HII(i,j,k) * DM(i,j,k) / 2._DKIND + & + k136(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND + & ) + acoef = acoef + & + k129(i) * HII(i,j,k) + & + k132(i) * de(i,j,k) + & + k135(i) * HM(i,j,k) + endif +#endif DIp(i) = ( scoef*dtit(i) + DI(i,j,k) ) / & ( 1._DKIND + acoef*dtit(i) ) @@ -2272,11 +5203,20 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + 2._DKIND*k53(i) * HII(i,j,k)* HDI(i,j,k)/3._DKIND & ) & + k24shield(i)*DI(i,j,k) +#ifdef CORRECTED_BY_CHIAKI2020MAY + acoef = 0._DKIND +#endif if (iradtrans .eq. 1) scoef = scoef + kphHI(i,j,k)*DI(i,j,k) acoef = k2(i) * de(i,j,k) & + k51(i) * HI(i,j,k) & + k52(i) * H2I(i,j,k)/2._DKIND - +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + acoef = acoef + & + k130(i) * HI(i,j,k) + & + k133(i) * DM(i,j,k) / 2._DKIND + endif +#endif DIIp(i) = ( scoef*dtit(i) + DII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -2285,18 +5225,541 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 3._DKIND*(k52(i) * DII(i,j,k)* & H2I(i,j,k)/2._DKIND/2._DKIND & + k54(i) * DI(i,j,k) * H2I(i,j,k)/2._DKIND/2._DKIND +#ifdef GRACKLE_MD + & + k56(i) * DI(i,j,k) * HM(i,j,k)/2._DKIND +#else & + 2._DKIND*k56(i) * DI(i,j,k) * HM(i,j,k)/2._DKIND +#endif & ) acoef = k53(i) * HII(i,j,k) & + k55(i) * HI(i,j,k) - +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + scoef = scoef + 3._DKIND * ( 0._DKIND + & + k125(i) * HDII(i,j,k) * HI(i,j,k) / 3._DKIND + & + k137(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND + & ) + endif +#endif HDIp(i) = ( scoef*dtit(i) + HDI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) endif ! itmask enddo endif +#ifdef GRACKLE_MD +! --- (D2) Now do extra 3-species for minor primordial species --- +! + if (ispecies .gt. 3) then + do i = is+1, ie+1 + if (itmask(i)) then +! +! 1) DM +! + scoef = + & k132(i) * DI(i,j,k) * de(i,j,k) + & + k135(i) * HM(i,j,k) * DI(i,j,k) + acoef = + & k133(i) * DII(i,j,k) / 2._DKIND + & + k134(i) * HII(i,j,k) + & + k136(i) * HI(i,j,k) + & + k137(i) * HI(i,j,k) + + DMp(i) = ( scoef*dtit(i) + DM(i,j,k) ) / + & ( 1._DKIND + acoef*dtit(i) ) + +! 2) HDII +c + scoef = 3._DKIND * ( + & k129(i) * DI(i,j,k) * HII(i,j,k) / 2._DKIND + & + k130(i) * DII(i,j,k) * HI(i,j,k) / 2._DKIND + & ) + acoef = + & k125(i) * HI(i,j,k) + & + k131(i) * de(i,j,k) + + HDIIp(i) = ( scoef*dtit(i) + HDII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + +! 3) HeHII +c + scoef = 5._DKIND * ( + & k148(i) * HeI(i,j,k) * HII(i,j,k) / 4._DKIND + & + k149(i) * HeI(i,j,k) * HII(i,j,k) / 4._DKIND + & + k150(i) * HeI(i,j,k) * H2II(i,j,k) / 8._DKIND + & + k151(i) * HeII(i,j,k) * HI(i,j,k) / 4._DKIND + & ) + acoef = + & k152(i) * HI(i,j,k) + & + k153(i) * de(i,j,k) + + HeHIIp(i) = ( scoef*dtit(i) + HeHII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + endif ! itmask + enddo + endif + +! --- (D3) Now do metal species --- +! + if (imchem .eq. 1) then + do i = is+1, ie+1 + if (itmask(i)) then + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + +C***** CI ********** + scoef = 0._DKIND + 12._DKIND * ( 0._DKIND + & + kz15(i) * HI(i,j,k) * CH(i,j,k) / 13._DKIND + & + kz44(i) * CII(i,j,k) * de(i,j,k) / 12._DKIND + & ) + acoef = 0._DKIND + & + kz20(i) * H2I(i,j,k) / 2._DKIND + & + kz27(i) * HI(i,j,k) + & + kz28(i) * OH(i,j,k) / 17._DKIND + & + kz29(i) * O2(i,j,k) / 32._DKIND + & + kz51(i) * H2I(i,j,k) / 2._DKIND + if(igrgr .eq. 1) then + acoef = acoef + & + kd5(i) / CI(i,j,k) * 12._DKIND + endif + + CIp(i) = ( scoef*dtit(i) + CI(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** CII ********** + scoef = 0._DKIND + 12._DKIND * ( 0._DKIND + & ) + acoef = 0._DKIND + & + kz37(i) * OH(i,j,k) / 17._DKIND + & + kz38(i) * O2(i,j,k) / 32._DKIND + & + kz44(i) * de(i,j,k) + + CIIp(i) = ( scoef*dtit(i) + CII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** CO ********** + scoef = 0._DKIND + 28._DKIND * ( 0._DKIND + & + kz28(i) * CI(i,j,k) * OH(i,j,k) / 204._DKIND + & + kz29(i) * CI(i,j,k) * O2(i,j,k) / 384._DKIND + & + kz32(i) * OI(i,j,k) * CH(i,j,k) / 208._DKIND + & + kz38(i) * CII(i,j,k) * O2(i,j,k) / 384._DKIND + & + kz43(i) * COII(i,j,k) * HI(i,j,k) / 28._DKIND + & ) + acoef = 0._DKIND + & + kz26(i) * OH(i,j,k) / 17._DKIND + + COp(i) = ( scoef*dtit(i) + CO(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** CO2 ********** + scoef = 0._DKIND + 44._DKIND * ( 0._DKIND + & + kz26(i) * OH(i,j,k) * CO(i,j,k) / 476._DKIND + & ) + acoef = 0._DKIND + CO2p(i) = ( scoef*dtit(i) + CO2(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** OI ********** + scoef = 0._DKIND + 16._DKIND * ( 0._DKIND + & + kz17(i) * HI(i,j,k) * OH(i,j,k) / 17._DKIND + & + kz19(i) * HI(i,j,k) * O2(i,j,k) / 32._DKIND + & + kz25(i) * OH(i,j,k) * OH(i,j,k) / 289._DKIND + & + kz29(i) * CI(i,j,k) * O2(i,j,k) / 384._DKIND + & + kz39(i) * OII(i,j,k) * HI(i,j,k) / 16._DKIND + & + kz45(i) * OII(i,j,k) * de(i,j,k) / 16._DKIND + & + kz47(i) * H2OII(i,j,k) * de(i,j,k) / 18._DKIND + & + kz50(i) * O2II(i,j,k) * de(i,j,k) / 16._DKIND + & + kz53(i) * SiI(i,j,k) * O2(i,j,k) / 896._DKIND + & ) + acoef = 0._DKIND + & + kz21(i) * H2I(i,j,k) / 2._DKIND + & + kz22(i) * HII(i,j,k) + & + kz30(i) * HI(i,j,k) + & + kz31(i) * OI(i,j,k) / 8._DKIND + & + kz32(i) * CH(i,j,k) / 13._DKIND + & + kz33(i) * OH(i,j,k) / 17._DKIND + + OIp(i) = ( scoef*dtit(i) + OI(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** OH ********** + scoef = 0._DKIND + 17._DKIND * ( 0._DKIND + & + kz18(i) * HI(i,j,k) * H2O(i,j,k) / 18._DKIND + & + kz19(i) * HI(i,j,k) * O2(i,j,k) / 32._DKIND + & + kz21(i) * OI(i,j,k) * H2I(i,j,k) / 32._DKIND + & + kz30(i) * OI(i,j,k) * HI(i,j,k) / 16._DKIND + & + kz46(i) * H2OII(i,j,k) * de(i,j,k) / 18._DKIND + & + kz49(i) * H3OII(i,j,k) * de(i,j,k) / 19._DKIND + & ) + acoef = 0._DKIND + & + kz17(i) * HI(i,j,k) + & + kz24(i) * H2I(i,j,k) / 2._DKIND + & + kz25(i) * OH(i,j,k) / 8.5_DKIND + & + kz26(i) * CO(i,j,k) / 28._DKIND + & + kz28(i) * CI(i,j,k) / 12._DKIND + & + kz33(i) * OI(i,j,k) / 16._DKIND + & + kz34(i) * HII(i,j,k) + & + kz37(i) * CII(i,j,k) / 12._DKIND + & + kz52(i) * SiI(i,j,k) / 28._DKIND + & + kz54(i) * SiOI(i,j,k) / 44._DKIND + + OHp(i) = ( scoef*dtit(i) + OH(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** H2O ********** + scoef = 0._DKIND + 18._DKIND * ( 0._DKIND + & + kz24(i) * H2I(i,j,k) * OH(i,j,k) / 34._DKIND + & + kz25(i) * OH(i,j,k) * OH(i,j,k) / 289._DKIND + & + kz48(i) * H3OII(i,j,k) * de(i,j,k) / 19._DKIND + & ) + acoef = 0._DKIND + & + kz18(i) * HI(i,j,k) + & + kz35(i) * HII(i,j,k) + if(igrgr .eq. 1) then + acoef = acoef + & + kd2(i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + & + kd3(i) / H2O(i,j,k) * 18._DKIND * 2._DKIND + & + kd4(i) / H2O(i,j,k) * 18._DKIND * 4._DKIND + & + kd7(i) / H2O(i,j,k) * 18._DKIND + & + kd9(i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + endif + + H2Op(i) = ( scoef*dtit(i) + H2O(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** O2 ********** + scoef = 0._DKIND + 32._DKIND * ( 0._DKIND + & + kz31(i) * OI(i,j,k) * OI(i,j,k) / 256._DKIND + & + kz33(i) * OI(i,j,k) * OH(i,j,k) / 272._DKIND + & ) + acoef = 0._DKIND + & + kz19(i) * HI(i,j,k) + & + kz29(i) * CI(i,j,k) / 12._DKIND + & + kz36(i) * HII(i,j,k) + & + kz38(i) * CII(i,j,k) / 12._DKIND + & + kz53(i) * SiI(i,j,k) / 28._DKIND + + O2p(i) = ( scoef*dtit(i) + O2(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** SiI ********** + scoef = 0._DKIND + 28._DKIND * ( 0._DKIND + & ) + acoef = 0._DKIND + & + kz52(i) * OH(i,j,k) / 17._DKIND + & + kz53(i) * O2(i,j,k) / 32._DKIND + if (igrgr .eq. 1) then + acoef = acoef + & + kd0(i) / SiI(i,j,k) * 28._DKIND + endif + + SiIp(i) = ( scoef*dtit(i) + SiI(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** SiOI ********** + scoef = 0._DKIND + 44._DKIND * ( 0._DKIND + & + kz52(i) * SiI(i,j,k) * OH(i,j,k) / 476._DKIND + & + kz53(i) * SiI(i,j,k) * O2(i,j,k) / 896._DKIND + & ) + acoef = 0._DKIND + & + kz54(i) * OH(i,j,k) / 17._DKIND + if(igrgr .eq. 1) then + acoef = acoef + & + kd2(i) / SiOI(i,j,k) * 44._DKIND + & + kd3(i) / SiOI(i,j,k) * 44._DKIND + endif + + SiOIp(i) = ( scoef*dtit(i) + SiOI(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** SiO2I ********** + scoef = 0._DKIND + 60._DKIND * ( 0._DKIND + & + kz54(i) * SiOI(i,j,k) * OH(i,j,k) / 748._DKIND + & ) + acoef = 0._DKIND + if(igrgr .eq. 1) then + acoef = acoef + & + kd6(i) / SiO2I(i,j,k) * 60._DKIND + endif + + SiO2Ip(i) = ( scoef*dtit(i) + SiO2I(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + ! MINOR BUT IMPORTANT SPECIES FOR MOLECULAR FORMATION +C***** CH ********** + scoef = 0._DKIND + 13._DKIND * ( 0._DKIND + & + kz16(i) * HI(i,j,k) * CH2(i,j,k) / 14._DKIND + & + kz20(i) * CI(i,j,k) * H2I(i,j,k) / 24._DKIND + & + kz27(i) * CI(i,j,k) * HI(i,j,k) / 12._DKIND + & ) + acoef = 0._DKIND + & + kz15(i) * HI(i,j,k) + & + kz23(i) * H2I(i,j,k) / 2._DKIND + & + kz32(i) * OI(i,j,k) / 16._DKIND + + CHp(i) = ( scoef*dtit(i) + CH(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** CH2 ********** + scoef = 0._DKIND + 14._DKIND * ( 0._DKIND + & + kz23(i) * H2I(i,j,k) * CH(i,j,k) / 26._DKIND + & + kz51(i) * H2I(i,j,k) * CI(i,j,k) / 24._DKIND + & ) + acoef = 0._DKIND + & + kz16(i) * HI(i,j,k) + + CH2p(i) = ( scoef*dtit(i) + CH2(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** COII ********** + scoef = 0._DKIND + 28._DKIND * ( 0._DKIND + & + kz37(i) * CII(i,j,k) * OH(i,j,k) / 204._DKIND + & ) + acoef = 0._DKIND + & + kz43(i) * HI(i,j,k) + + COIIp(i) = ( scoef*dtit(i) + COII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** OII ********** + scoef = 0._DKIND + 16._DKIND * ( 0._DKIND + & + kz22(i) * HII(i,j,k) * OI(i,j,k) / 16._DKIND + & + kz38(i) * CII(i,j,k) * O2(i,j,k) / 384._DKIND + & ) + acoef = 0._DKIND + & + kz39(i) * HI(i,j,k) + & + kz40(i) * H2I(i,j,k) / 2._DKIND + & + kz45(i) * de(i,j,k) + + OIIp(i) = ( scoef*dtit(i) + OII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** OHII ********** + scoef = 0._DKIND + 17._DKIND * ( 0._DKIND + & + kz34(i) * HII(i,j,k) * OH(i,j,k) / 17._DKIND + & + kz40(i) * OII(i,j,k) * H2I(i,j,k) / 32._DKIND + & ) + acoef = 0._DKIND + & + kz41(i) * H2I(i,j,k) / 2._DKIND +!! & + kz45(i) * de(i,j,k) + + OHIIp(i) = ( scoef*dtit(i) + OHII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** H2OII ********** + scoef = 0._DKIND + 18._DKIND * ( 0._DKIND + & + kz35(i) * HII(i,j,k) * H2O(i,j,k) / 18._DKIND + & + kz41(i) * OHII(i,j,k) * H2I(i,j,k) / 34._DKIND + & ) + acoef = 0._DKIND + & + kz42(i) * H2I(i,j,k) / 2._DKIND + & + kz46(i) * de(i,j,k) + & + kz47(i) * de(i,j,k) + + H2OIIp(i) = ( scoef*dtit(i) + H2OII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** H3OII ********** + scoef = 0._DKIND + 19._DKIND * ( 0._DKIND + & + kz42(i) * H2OII(i,j,k) * H2I(i,j,k) / 36._DKIND + & ) + acoef = 0._DKIND + & + kz48(i) * de(i,j,k) + & + kz49(i) * de(i,j,k) + + H3OIIp(i) = ( scoef*dtit(i) + H3OII(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** O2II ********** + scoef = 0._DKIND + 32._DKIND * ( 0._DKIND + & + kz36(i) * HII(i,j,k) * O2(i,j,k) / 32._DKIND + & ) + acoef = 0._DKIND + & + kz50(i) * de(i,j,k) + + O2IIp(i) = ( scoef*dtit(i) + O2II(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + + endif + endif ! itmask + enddo + endif + +! --- (D4) Now do dust species --- +! + if (igrgr .eq. 1) then + do i = is+1, ie+1 + if (itmask(i)) then + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + +C***** Mg ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd2(i) / Mg(i,j,k) * 24._DKIND * 2._DKIND + & + kd3(i) / Mg(i,j,k) * 24._DKIND + & + kd7(i) / Mg(i,j,k) * 24._DKIND + + Mgp(i) = ( scoef*dtit(i) + Mg(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** Al ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd9(i) / Al(i,j,k) * 27._DKIND * 2._DKIND + + Alp(i) = ( scoef*dtit(i) + Al(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** S ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd8(i) / S(i,j,k) * 32._DKIND + + Sp(i) = ( scoef*dtit(i) + S(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** Fe ********** + scoef = 0._DKIND + acoef = 0._DKIND + acoef = acoef + & + kd1(i) / Fe(i,j,k) * 56._DKIND + & + kd4(i) / Fe(i,j,k) * 56._DKIND * 3._DKIND + & + kd8(i) / Fe(i,j,k) * 56._DKIND + + Fep(i) = ( scoef*dtit(i) + Fe(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** SiM ********** + scoef = 0._DKIND + scoef = scoef + & + kd0(i) * 28._DKIND + acoef = 0._DKIND + + SiMp(i) = ( scoef*dtit(i) + SiM(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** FeM ********** + scoef = 0._DKIND + scoef = scoef + & + kd1(i) * 56._DKIND + acoef = 0._DKIND + + FeMp(i) = ( scoef*dtit(i) + FeM(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** Mg2SiO4 ********** + scoef = 0._DKIND + scoef = scoef + & + kd2(i) * 140._DKIND + acoef = 0._DKIND + + Mg2SiO4p(i) = ( scoef*dtit(i) + Mg2SiO4(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** MgSiO3 ********** + scoef = 0._DKIND + scoef = scoef + & + kd3(i) * 100._DKIND + acoef = 0._DKIND + + MgSiO3p(i) = ( scoef*dtit(i) + MgSiO3(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** Fe3O4 ********** + scoef = 0._DKIND + scoef = scoef + & + kd4(i) * 232._DKIND + acoef = 0._DKIND + + Fe3O4p(i) = ( scoef*dtit(i) + Fe3O4(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** AC ********** + scoef = 0._DKIND + scoef = scoef + & + kd5(i) * 12._DKIND + acoef = 0._DKIND + + ACp(i) = ( scoef*dtit(i) + AC(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** SiO2D ********** + scoef = 0._DKIND + scoef = scoef + & + kd6(i) * 60._DKIND + acoef = 0._DKIND + + SiO2Dp(i) = ( scoef*dtit(i) + SiO2D(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** MgO ********** + scoef = 0._DKIND + scoef = scoef + & + kd7(i) * 40._DKIND + acoef = 0._DKIND + + MgOp(i) = ( scoef*dtit(i) + MgO(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** FeS ********** + scoef = 0._DKIND + scoef = scoef + & + kd8(i) * 88._DKIND + acoef = 0._DKIND + + FeSp(i) = ( scoef*dtit(i) + FeS(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** Al2O3 ********** + scoef = 0._DKIND + scoef = scoef + & + kd9(i) * 102._DKIND + acoef = 0._DKIND + + Al2O3p(i) = ( scoef*dtit(i) + Al2O3(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + + endif + endif ! itmask + enddo + endif +#endif ! --- (E) Set densities from 1D temps to 3D fields --- do i = is+1, ie+1 @@ -2318,6 +5781,20 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & HeIII(i,j,k)/2._RKIND if (ispecies .gt. 1) & de(i,j,k) = de(i,j,k) - HM(i,j,k) + H2II(i,j,k)/2._RKIND +#ifdef GRACKLE_MD + if (ispecies .gt. 2) + & de(i,j,k) = de(i,j,k) + DII(i,j,k)/2._RKIND + if (ispecies .gt. 3) + & de(i,j,k) = de(i,j,k) - DM(i,j,k)/2._RKIND + & + HDII(i,j,k)/3._RKIND + HeHII(i,j,k)/5._RKIND + if ( (imchem .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) + & de(i,j,k) = de(i,j,k) + & + CII(i,j,k)/12._RKIND + COII(i,j,k)/28._RKIND + & + OII(i,j,k)/16._RKIND + OHII(i,j,k)/17._RKIND + & + H2OII(i,j,k)/18._RKIND + H3OII(i,j,k)/19._RKIND + & + O2II(i,j,k)/32._RKIND +#endif dedot_prev(i) = abs(de(i,j,k)-dedot_prev(i))/ & max(dtit(i),tiny8) @@ -2332,6 +5809,54 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, DII(i,j,k) = max(real(DIIp(i), RKIND), tiny) HDI(i,j,k) = max(real(HDIp(i), RKIND), tiny) endif +#ifdef GRACKLE_MD + if (ispecies .gt. 3) then + DM(i,j,k) = max(real(DMp(i), RKIND), tiny) + HDII(i,j,k) = max(real(HDIIp(i), RKIND), tiny) + HeHII(i,j,k) = max(real(HeHIIp(i), RKIND), tiny) + endif + + if ( (imchem .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then ! do not remove + CI(i,j,k) = max(real(CIp(i) , RKIND), tiny) + CII(i,j,k) = max(real(CIIp(i) , RKIND), tiny) + CO(i,j,k) = max(real(COp(i) , RKIND), tiny) + CO2(i,j,k) = max(real(CO2p(i) , RKIND), tiny) + OI(i,j,k) = max(real(OIp(i) , RKIND), tiny) + OH(i,j,k) = max(real(OHp(i) , RKIND), tiny) + H2O(i,j,k) = max(real(H2Op(i) , RKIND), tiny) + O2(i,j,k) = max(real(O2p(i) , RKIND), tiny) + SiI(i,j,k) = max(real(SiIp(i) , RKIND), tiny) + SiOI(i,j,k) = max(real(SiOIp(i) , RKIND), tiny) + SiO2I(i,j,k) = max(real(SiO2Ip(i) , RKIND), tiny) + CH(i,j,k) = max(real(CHp(i) , RKIND), tiny) + CH2(i,j,k) = max(real(CH2p(i) , RKIND), tiny) + COII(i,j,k) = max(real(COIIp(i) , RKIND), tiny) + OII(i,j,k) = max(real(OIIp(i) , RKIND), tiny) + OHII(i,j,k) = max(real(OHIIp(i) , RKIND), tiny) + H2OII(i,j,k) = max(real(H2OIIp(i) , RKIND), tiny) + H3OII(i,j,k) = max(real(H3OIIp(i) , RKIND), tiny) + O2II(i,j,k) = max(real(O2IIp(i) , RKIND), tiny) + endif + + if ( (igrgr .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then ! do not remove + Mg(i,j,k) = max(real(Mgp(i) , RKIND), tiny) + Al(i,j,k) = max(real(Alp(i) , RKIND), tiny) + S(i,j,k) = max(real(Sp(i) , RKIND), tiny) + Fe(i,j,k) = max(real(Fep(i) , RKIND), tiny) + SiM(i,j,k) = max(real(SiMp(i) , RKIND), tiny) + FeM(i,j,k) = max(real(FeMp(i) , RKIND), tiny) + Mg2SiO4(i,j,k) = max(real(Mg2SiO4p(i), RKIND), tiny) + MgSiO3(i,j,k) = max(real(MgSiO3p(i) , RKIND), tiny) + Fe3O4(i,j,k) = max(real(Fe3O4p(i) , RKIND), tiny) + AC(i,j,k) = max(real(ACp(i) , RKIND), tiny) + SiO2D(i,j,k) = max(real(SiO2Dp(i) , RKIND), tiny) + MgO(i,j,k) = max(real(MgOp(i) , RKIND), tiny) + FeS(i,j,k) = max(real(FeSp(i) , RKIND), tiny) + Al2O3(i,j,k) = max(real(Al2O3p(i) , RKIND), tiny) + endif +#endif endif ! itmask ! @@ -2340,6 +5865,34 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, !$omp critical #endif write(*,*) 'HUGE HI! :: ', i, j, k, HI(i,j,k) +#ifdef CORRECTED_BY_CHIAKI2020MAY + write(*,*) 'p1', de(i,j,k), HII(i,j,k) + write(*,*) 'p1', HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) + write(*,*) 'p2', HM(i,j,k), H2I(i,j,k), H2II(i,j,k) + if (ispecies .gt. 2) then + write(*,*) 'p3', DI(i,j,k), DII(i,j,k), HDI(i,j,k) + endif + if (ispecies .gt. 3) then + write(*,*) 'p4', DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) + endif + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + write(*,*) 'm1', CI(i,j,k), CII(i,j,k), CO(i,j,k), CO2(i,j,k) + write(*,*) 'm2', OI(i,j,k), OH(i,j,k), H2O(i,j,k), O2(i,j,k) + write(*,*) 'm3', SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) + write(*,*) 'm4', CH(i,j,k), CH2(i,j,k), COII(i,j,k), OII(i,j,k) + write(*,*) 'm5', OHII(i,j,k), H2OII(i,j,k) + & , H3OII(i,j,k), O2II(i,j,k) + endif + if (igrgr .eq. 1) then + write(*,*) 'm6', Mg(i,j,k), Al(i,j,k), S(i,j,k), Fe(i,j,k) + write(*,*) 'd1', SiM(i,j,k), FeM(i,j,k), Mg2SiO4(i,j,k) + & , MgSiO3(i,j,k), Fe3O4(i,j,k) + write(*,*) 'd2', AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) + & , FeS(i,j,k), Al2O3(i,j,k) + endif + endif +#endif #ifdef _OPENMP !$omp end critical #endif @@ -2350,6 +5903,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, return end + ! ------------------------------------------------------------------ ! This routine correct the highest abundence species to ! insure conservation of particle number and charge. @@ -2357,7 +5911,24 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, d, & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal, fh, dtoh) + & in, jn, kn, ispecies, imetal, fh, dtoh +#ifdef GRACKLE_MD + & , imchem, igrgr, dom + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ + & , StoZ, FetoZ + & , fconC, fconO, fconMg, fconAl, fconSi + & , fconS, fconFe +#endif + & ) ! ------------------------------------------------------------------- implicit NONE @@ -2366,12 +5937,32 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, ! Arguments integer in, jn, kn, is, ie, js, je, ks, ke, ispecies, imetal +#ifdef GRACKLE_MD + integer imchem, igrgr +#endif R_PREC de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & d(in,jn,kn), metal(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) real*8 fh, dtoh +#ifdef GRACKLE_MD + real*8 dom + R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) + & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) + & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) + & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + real*8 CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ, StoZ, FetoZ + real*8 fconC, fconO, fconMg, fconAl, fconSi, fconS, fconFe +#endif ! locals @@ -2379,6 +5970,38 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, real*8 totalH(in), totalHe(in), & totalD, metalfree(in) R_PREC correctH, correctHe, correctD +#ifdef GRACKLE_MD + real*8 totalC, totalO, totalMg, totalAl + & , totalSi, totalS, totalFe + real*8 totalCg, totalOg, totalMgg, totalAlg + & , totalSig, totalSg, totalFeg + real*8 totalCd, totalOd, totalMgd, totalAld + & , totalSid, totalSd, totalFed + R_PREC correctC, correctO, correctMg, correctAl + & , correctSi, correctS, correctFe + R_PREC correctCg, correctOg, correctMgg, correctAlg + & , correctSig, correctSg, correctFeg + R_PREC correctCd, correctOd, correctMgd, correctAld + & , correctSid, correctSd, correctFed + R_PREC tinymetal + real*8 CgtoZ, OgtoZ, MggtoZ, AlgtoZ, SigtoZ, SgtoZ, FegtoZ + real*8 CdtoZ, OdtoZ, MgdtoZ, AldtoZ, SidtoZ, SdtoZ, FedtoZ + + CgtoZ = (1._DKIND - fconC ) * CtoZ + OgtoZ = (1._DKIND - fconO ) * OtoZ + MggtoZ = (1._DKIND - fconMg) * MgtoZ + AlgtoZ = (1._DKIND - fconAl) * AltoZ + SigtoZ = (1._DKIND - fconSi) * SitoZ + SgtoZ = (1._DKIND - fconS ) * StoZ + FegtoZ = (1._DKIND - fconFe) * FetoZ + CdtoZ = fconC * CtoZ + OdtoZ = fconO * OtoZ + MgdtoZ = fconMg * MgtoZ + AldtoZ = fconAl * AltoZ + SidtoZ = fconSi * SitoZ + SdtoZ = fconS * StoZ + FedtoZ = fconFe * FetoZ +#endif ! Loop over all zones @@ -2419,10 +6042,60 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif +#ifdef CORRECTED_BY_CHIAKI2020MAY + if(ispecies .gt. 2) then + do i = is+1, ie+1 + HDI(i,j,k) = abs(HDI(i,j,k)) + totalH (i) = totalH (i) + & + 1._DKIND/3._DKIND*HDI(i,j,k) + enddo + endif +#endif +#ifdef GRACKLE_MD + if(ispecies .gt. 3) then + do i = is+1, ie+1 + HDII (i,j,k) = abs(HDII (i,j,k)) + HeHII(i,j,k) = abs(HeHII(i,j,k)) + totalH (i) = totalH (i) + & + 1._DKIND/3._DKIND*HDII (i,j,k) + & + 1._DKIND/5._DKIND*HeHII(i,j,k) + totalHe(i) = totalHe(i) + & + 4._DKIND/5._DKIND*HeHII(i,j,k) + enddo + endif + + if (imchem .eq. 1) then + do i = is+1, ie+1 + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + OH (i,j,k) = abs(OH (i,j,k)) + H2O (i,j,k) = abs(H2O (i,j,k)) + CH (i,j,k) = abs(CH (i,j,k)) + CH2 (i,j,k) = abs(CH2 (i,j,k)) + OHII (i,j,k) = abs(OHII (i,j,k)) + H2OII(i,j,k) = abs(H2OII(i,j,k)) + H3OII(i,j,k) = abs(H3OII(i,j,k)) + totalH(i) = totalH(i) + & + OH (i,j,k)/17._DKIND + & + H2O (i,j,k)/18._DKIND*2._DKIND + & + CH (i,j,k)/13._DKIND + & + CH2 (i,j,k)/14._DKIND*2._DKIND + & + OHII (i,j,k)/17._DKIND + & + H2OII(i,j,k)/18._DKIND*2._DKIND + & + H3OII(i,j,k)/19._DKIND*3._DKIND + endif + enddo + endif +#endif + ! Correct densities by keeping fractions the same do i = is+1, ie+1 +#ifdef CORRECTED_BY_CHIAKI2020MAY + correctH = real(fh*(1._DKIND - dtoh)*metalfree(i)/totalH(i) + & , RKIND) +#else correctH = real(fh*metalfree(i)/totalH(i), RKIND) +#endif HI(i,j,k) = HI(i,j,k)*correctH HII(i,j,k) = HII(i,j,k)*correctH @@ -2439,6 +6112,12 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2II (i,j,k) = H2II(i,j,k)*correctH H2I (i,j,k) = H2I(i,j,k)*correctH endif +#ifdef GRACKLE_MD + if(ispecies .gt. 3) then +!! HDII (i,j,k) = HDII (i,j,k)*correctH + HeHII(i,j,k) = HeHII(i,j,k)*correctHe + endif +#endif enddo ! Do the same thing for deuterium (ignore HD) Assumes dtoh is small @@ -2450,13 +6129,392 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, HDI (i,j,k) = abs(HDI (i,j,k)) totalD = DI(i,j,k) + DII(i,j,k) + & 2._DKIND/3._DKIND*HDI(i,j,k) +#ifdef GRACKLE_MD + if(ispecies .gt. 3) then + DM (i,j,k) = abs(DM (i,j,k)) + HDII (i,j,k) = abs(HDII (i,j,k)) + totalD = totalD + DM(i,j,k) + + & 2._DKIND/3._DKIND*HDII(i,j,k) + endif +#endif correctD = real(fh*dtoh*metalfree(i)/totalD, RKIND) DI (i,j,k) = DI (i,j,k)*correctD DII (i,j,k) = DII(i,j,k)*correctD HDI (i,j,k) = HDI(i,j,k)*correctD +#ifdef GRACKLE_MD + if(ispecies .gt. 3) then + DM (i,j,k) = DM (i,j,k)*correctD + HDII (i,j,k) = HDII (i,j,k)*correctD + endif +#endif enddo endif +#ifdef GRACKLE_MD +! Do the same thing for deuterium (ignore HD) Assumes dtoh is small + + if (imchem .eq. 1) then + do i = is+1, ie+1 + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + + CI(i,j,k) = abs(CI(i,j,k) ) + CII(i,j,k) = abs(CII(i,j,k) ) + CO(i,j,k) = abs(CO(i,j,k) ) + CO2(i,j,k) = abs(CO2(i,j,k) ) + OI(i,j,k) = abs(OI(i,j,k) ) + OH(i,j,k) = abs(OH(i,j,k) ) + H2O(i,j,k) = abs(H2O(i,j,k) ) + O2(i,j,k) = abs(O2(i,j,k) ) + SiI(i,j,k) = abs(SiI(i,j,k) ) + SiOI(i,j,k) = abs(SiOI(i,j,k) ) + SiO2I(i,j,k) = abs(SiO2I(i,j,k) ) + CH(i,j,k) = abs(CH(i,j,k) ) + CH2(i,j,k) = abs(CH2(i,j,k) ) + COII(i,j,k) = abs(COII(i,j,k) ) + OII(i,j,k) = abs(OII(i,j,k) ) + OHII(i,j,k) = abs(OHII(i,j,k) ) + H2OII(i,j,k) = abs(H2OII(i,j,k) ) + H3OII(i,j,k) = abs(H3OII(i,j,k) ) + O2II(i,j,k) = abs(O2II(i,j,k) ) + if (igrgr .eq. 1) then + Mg(i,j,k) = abs(Mg(i,j,k) ) + Al(i,j,k) = abs(Al(i,j,k) ) + S(i,j,k) = abs(S(i,j,k) ) + Fe(i,j,k) = abs(Fe(i,j,k) ) + SiM(i,j,k) = abs(SiM(i,j,k) ) + FeM(i,j,k) = abs(FeM(i,j,k) ) + Mg2SiO4(i,j,k) = abs(Mg2SiO4(i,j,k)) + MgSiO3(i,j,k) = abs(MgSiO3(i,j,k) ) + Fe3O4(i,j,k) = abs(Fe3O4(i,j,k) ) + AC(i,j,k) = abs(AC(i,j,k) ) + SiO2D(i,j,k) = abs(SiO2D(i,j,k) ) + MgO(i,j,k) = abs(MgO(i,j,k) ) + FeS(i,j,k) = abs(FeS(i,j,k) ) + Al2O3(i,j,k) = abs(Al2O3(i,j,k) ) + endif + +!! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then + if (d(i,j,k)*dom .lt. + & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 + & ,1.e6_DKIND)) then + totalOg = 16._DKIND/28._DKIND* CO(i,j,k) + & + 32._DKIND/44._DKIND* CO2(i,j,k) + & + OI(i,j,k) + & + 16._DKIND/17._DKIND* OH(i,j,k) + & + 16._DKIND/18._DKIND* H2O(i,j,k) + & + O2(i,j,k) + & + 16._DKIND/44._DKIND* SiOI(i,j,k) + & + 32._DKIND/60._DKIND*SiO2I(i,j,k) + & + 16._DKIND/28._DKIND* COII(i,j,k) + & + OII(i,j,k) + & + 16._DKIND/17._DKIND* OHII(i,j,k) + & + 16._DKIND/18._DKIND*H2OII(i,j,k) + & + 16._DKIND/19._DKIND*H3OII(i,j,k) + & + O2II(i,j,k) + correctOg = real(OgtoZ*metal(i,j,k)/totalOg, RKIND) + CO(i,j,k) = CO(i,j,k)*correctOg + CO2(i,j,k) = CO2(i,j,k)*correctOg + OI(i,j,k) = OI(i,j,k)*correctOg + OH(i,j,k) = OH(i,j,k)*correctOg + H2O(i,j,k) = H2O(i,j,k)*correctOg + O2(i,j,k) = O2(i,j,k)*correctOg + SiOI(i,j,k) = SiOI(i,j,k)*correctOg + SiO2I(i,j,k) = SiO2I(i,j,k)*correctOg + COII(i,j,k) = COII(i,j,k)*correctOg + OII(i,j,k) = OII(i,j,k)*correctOg + OHII(i,j,k) = OHII(i,j,k)*correctOg + H2OII(i,j,k) = H2OII(i,j,k)*correctOg + H3OII(i,j,k) = H3OII(i,j,k)*correctOg + O2II(i,j,k) = O2II(i,j,k)*correctOg + if (igrgr .eq. 1) then + totalOd = 64._DKIND/140._DKIND*Mg2SiO4(i,j,k) + & + 48._DKIND/100._DKIND* MgSiO3(i,j,k) + & + 64._DKIND/232._DKIND* Fe3O4(i,j,k) + & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) + & + 16._DKIND/ 40._DKIND* MgO(i,j,k) + & + 48._DKIND/102._DKIND* Al2O3(i,j,k) + correctOd = real(OdtoZ*metal(i,j,k)/totalOd, RKIND) + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctOd + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctOd + Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctOd + SiO2D(i,j,k) = SiO2D(i,j,k)*correctOd + MgO(i,j,k) = MgO(i,j,k)*correctOd + Al2O3(i,j,k) = Al2O3(i,j,k)*correctOd + endif + + totalCg = CI(i,j,k) + & + CII(i,j,k) + & + 12._DKIND/28._DKIND* CO(i,j,k) + & + 12._DKIND/44._DKIND* CO2(i,j,k) + & + 12._DKIND/13._DKIND* CH(i,j,k) + & + 12._DKIND/14._DKIND* CH2(i,j,k) + & + 12._DKIND/28._DKIND*COII(i,j,k) + correctCg = real(CgtoZ*metal(i,j,k)/totalCg, RKIND) + CI(i,j,k) = CI(i,j,k)*correctCg + CII(i,j,k) = CII(i,j,k)*correctCg + CO(i,j,k) = CO(i,j,k)*correctCg + CO2(i,j,k) = CO2(i,j,k)*correctCg + CH(i,j,k) = CH(i,j,k)*correctCg + CH2(i,j,k) = CH2(i,j,k)*correctCg + COII(i,j,k) = COII(i,j,k)*correctCg + if (igrgr .eq. 1) then + totalCd = AC(i,j,k) + correctCd = real(CdtoZ*metal(i,j,k)/totalCd, RKIND) + AC(i,j,k) = AC(i,j,k)*correctCd + endif + + totalSig = SiI(i,j,k) + & + 28._DKIND/ 44._DKIND* SiOI(i,j,k) + & + 28._DKIND/ 60._DKIND*SiO2I(i,j,k) + correctSig = real(SigtoZ*metal(i,j,k)/totalSig, RKIND) + SiI(i,j,k) = SiI(i,j,k)*correctSig + SiOI(i,j,k) = SiOI(i,j,k)*correctSig + SiO2I(i,j,k) = SiO2I(i,j,k)*correctSig + if (igrgr .eq. 1) then + totalSid = SiM(i,j,k) + & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) + & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) + & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) + correctSid = real(SidtoZ*metal(i,j,k)/totalSid, RKIND) + SiM(i,j,k) = SiM(i,j,k)*correctSid + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctSid + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSid + SiO2D(i,j,k) = SiO2D(i,j,k)*correctSid + endif + + if (igrgr .eq. 1) then + totalFeg = Fe(i,j,k) + correctFeg = real(FegtoZ*metal(i,j,k)/totalFeg, RKIND) + Fe(i,j,k) = Fe(i,j,k)*correctFeg + + totalFed = FeM(i,j,k) + & +168._DKIND/232._DKIND*Fe3O4(i,j,k) + & + 56._DKIND/ 88._DKIND* FeS(i,j,k) + correctFed = real(FedtoZ*metal(i,j,k)/totalFed, RKIND) + FeM(i,j,k) = FeM(i,j,k)*correctFed + Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFed + FeS(i,j,k) = FeS(i,j,k)*correctFed + + totalMgg = Mg(i,j,k) + correctMgg = real( MggtoZ*metal(i,j,k)/totalMgg, RKIND) + Mg(i,j,k) = Mg(i,j,k) *correctMgg + + totalMgd = 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) + & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) + & + 24._DKIND/ 40._DKIND* MgO(i,j,k) + correctMgd = real( MgdtoZ*metal(i,j,k)/totalMgd, RKIND) + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMgd + MgSiO3(i,j,k) = MgSiO3(i,j,k) *correctMgd + MgO(i,j,k) = MgO(i,j,k) *correctMgd + + S(i,j,k) = SgtoZ * metal(i,j,k) + FeS(i,j,k) = 88._DKIND / 32._DKIND * SdtoZ * metal(i,j,k) + + Al(i,j,k) = AlgtoZ * metal(i,j,k) + Al2O3(i,j,k) = 102._DKIND/54._DKIND * AldtoZ * metal(i,j,k) + endif + + else ! d(i,j,k) + + totalO = 16._DKIND/28._DKIND* CO(i,j,k) + & + 32._DKIND/44._DKIND* CO2(i,j,k) + & + OI(i,j,k) + & + 16._DKIND/17._DKIND* OH(i,j,k) + & + 16._DKIND/18._DKIND* H2O(i,j,k) + & + O2(i,j,k) + & + 16._DKIND/44._DKIND* SiOI(i,j,k) + & + 32._DKIND/60._DKIND*SiO2I(i,j,k) + & + 16._DKIND/28._DKIND* COII(i,j,k) + & + OII(i,j,k) + & + 16._DKIND/17._DKIND* OHII(i,j,k) + & + 16._DKIND/18._DKIND*H2OII(i,j,k) + & + 16._DKIND/19._DKIND*H3OII(i,j,k) + & + O2II(i,j,k) + if (igrgr .eq. 1) then + totalO = totalO + & + 64._DKIND/140._DKIND*Mg2SiO4(i,j,k) + & + 48._DKIND/100._DKIND* MgSiO3(i,j,k) + & + 64._DKIND/232._DKIND* Fe3O4(i,j,k) + & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) + & + 16._DKIND/ 40._DKIND* MgO(i,j,k) + & + 48._DKIND/102._DKIND* Al2O3(i,j,k) + endif + if(igrgr .eq. 0) then + correctO = real(OgtoZ*metal(i,j,k)/ totalO, RKIND) + CO(i,j,k) = CO(i,j,k)*correctO + CO2(i,j,k) = CO2(i,j,k)*correctO + OI(i,j,k) = OI(i,j,k)*correctO + OH(i,j,k) = OH(i,j,k)*correctO + H2O(i,j,k) = H2O(i,j,k)*correctO + O2(i,j,k) = O2(i,j,k)*correctO + SiOI(i,j,k) = SiOI(i,j,k)*correctO + SiO2I(i,j,k) = SiO2I(i,j,k)*correctO + COII(i,j,k) = COII(i,j,k)*correctO + OII(i,j,k) = OII(i,j,k)*correctO + OHII(i,j,k) = OHII(i,j,k)*correctO + H2OII(i,j,k) = H2OII(i,j,k)*correctO + H3OII(i,j,k) = H3OII(i,j,k)*correctO + O2II(i,j,k) = O2II(i,j,k)*correctO + else + correctO = real(OtoZ*metal(i,j,k)/ totalO, RKIND) + CO(i,j,k) = CO(i,j,k)*correctO + CO2(i,j,k) = CO2(i,j,k)*correctO + OI(i,j,k) = OI(i,j,k)*correctO + OH(i,j,k) = OH(i,j,k)*correctO + H2O(i,j,k) = H2O(i,j,k)*correctO + O2(i,j,k) = O2(i,j,k)*correctO + SiOI(i,j,k) = SiOI(i,j,k)*correctO + SiO2I(i,j,k) = SiO2I(i,j,k)*correctO + COII(i,j,k) = COII(i,j,k)*correctO + OII(i,j,k) = OII(i,j,k)*correctO + OHII(i,j,k) = OHII(i,j,k)*correctO + H2OII(i,j,k) = H2OII(i,j,k)*correctO + H3OII(i,j,k) = H3OII(i,j,k)*correctO + O2II(i,j,k) = O2II(i,j,k)*correctO + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctO + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctO + Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctO + SiO2D(i,j,k) = SiO2D(i,j,k)*correctO + MgO(i,j,k) = MgO(i,j,k)*correctO + Al2O3(i,j,k) = Al2O3(i,j,k)*correctO + endif + + totalC = CI(i,j,k) + & + CII(i,j,k) + & + 12._DKIND/28._DKIND* CO(i,j,k) + & + 12._DKIND/44._DKIND* CO2(i,j,k) + & + 12._DKIND/13._DKIND* CH(i,j,k) + & + 12._DKIND/14._DKIND* CH2(i,j,k) + & + 12._DKIND/28._DKIND*COII(i,j,k) + if (igrgr .eq. 1) then + totalC = totalC + & + AC(i,j,k) + endif + if (igrgr .eq. 0) then + correctC = real(CgtoZ*metal(i,j,k)/ totalC, RKIND) + CI(i,j,k) = CI(i,j,k)*correctC + CII(i,j,k) = CII(i,j,k)*correctC + CO(i,j,k) = CO(i,j,k)*correctC + CO2(i,j,k) = CO2(i,j,k)*correctC + CH(i,j,k) = CH(i,j,k)*correctC + CH2(i,j,k) = CH2(i,j,k)*correctC + COII(i,j,k) = COII(i,j,k)*correctC + else + correctC = real( CtoZ*metal(i,j,k)/ totalC, RKIND) + CI(i,j,k) = CI(i,j,k)*correctC + CII(i,j,k) = CII(i,j,k)*correctC + CO(i,j,k) = CO(i,j,k)*correctC + CO2(i,j,k) = CO2(i,j,k)*correctC + CH(i,j,k) = CH(i,j,k)*correctC + CH2(i,j,k) = CH2(i,j,k)*correctC + COII(i,j,k) = COII(i,j,k)*correctC + AC(i,j,k) = AC(i,j,k)*correctC + endif + + totalSi = SiI(i,j,k) + & + 28._DKIND/ 44._DKIND*SiOI(i,j,k) + & + 28._DKIND/ 60._DKIND*SiO2I(i,j,k) + if (igrgr .eq. 1) then + totalSi = totalSi + & + SiM(i,j,k) + & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) + & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) + & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) + endif + if (igrgr .eq. 0) then + correctSi = real(SigtoZ*metal(i,j,k)/totalSi, RKIND) + SiI(i,j,k) = SiI(i,j,k)*correctSi + SiOI(i,j,k) = SiOI(i,j,k)*correctSi + SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi + else + correctSi = real(SitoZ*metal(i,j,k)/totalSi, RKIND) + SiI(i,j,k) = SiI(i,j,k)*correctSi + SiOI(i,j,k) = SiOI(i,j,k)*correctSi + SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi + SiM(i,j,k) = SiM(i,j,k)*correctSi + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctSi + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSi + SiO2D(i,j,k) = SiO2D(i,j,k)*correctSi + endif + + if (igrgr .eq. 1) then + totalFe = Fe(i,j,k) + & + FeM(i,j,k) + & +168._DKIND/232._DKIND*Fe3O4(i,j,k) + & + 56._DKIND/ 88._DKIND* FeS(i,j,k) + correctFe = real( FetoZ*metal(i,j,k)/totalFe, RKIND) + Fe(i,j,k) = Fe(i,j,k)*correctFe + FeM(i,j,k) = FeM(i,j,k)*correctFe + Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFe + FeS(i,j,k) = FeS(i,j,k)*correctFe + + totalMg = Mg(i,j,k) + & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) + & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) + & + 24._DKIND/ 40._DKIND* MgO(i,j,k) + correctMg = real( MgtoZ*metal(i,j,k)/totalMg, RKIND) + Mg(i,j,k) = Mg(i,j,k)*correctMg + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMg + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctMg + MgO(i,j,k) = MgO(i,j,k)*correctMg + + totalS = S(i,j,k) + & + 32._DKIND/ 88._DKIND*FeS(i,j,k) + correctS = real( StoZ*metal(i,j,k)/totalS , RKIND) + S(i,j,k) = S(i,j,k)*correctS + FeS(i,j,k) = FeS(i,j,k)*correctS + + totalAl = Al(i,j,k) + & + 54._DKIND/102._DKIND*Al2O3(i,j,k) + correctAl = real( AltoZ*metal(i,j,k)/totalAl, RKIND) + Al(i,j,k) = Al(i,j,k)*correctAl + Al2O3(i,j,k) = Al2O3(i,j,k)*correctAl + endif + + endif ! d(i,j,k) + + tinymetal = tiny8 * d(i,j,k) + CI(i,j,k) = max(CI(i,j,k), tinymetal) + CII(i,j,k) = max(CII(i,j,k), tinymetal) + CO(i,j,k) = max(CO(i,j,k), tinymetal) + CO2(i,j,k) = max(CO2(i,j,k), tinymetal) + OI(i,j,k) = max(OI(i,j,k), tinymetal) + OH(i,j,k) = max(OH(i,j,k), tinymetal) + H2O(i,j,k) = max(H2O(i,j,k), tinymetal) + O2(i,j,k) = max(O2(i,j,k), tinymetal) + SiI(i,j,k) = max(SiI(i,j,k), tinymetal) + SiOI(i,j,k) = max(SiOI(i,j,k), tinymetal) + SiO2I(i,j,k) = max(SiO2I(i,j,k), tinymetal) + CH(i,j,k) = max(CH(i,j,k), tinymetal) + CH2(i,j,k) = max(CH2(i,j,k), tinymetal) + COII(i,j,k) = max(COII(i,j,k), tinymetal) + OII(i,j,k) = max(OII(i,j,k), tinymetal) + OHII(i,j,k) = max(OHII(i,j,k), tinymetal) + H2OII(i,j,k) = max(H2OII(i,j,k), tinymetal) + H3OII(i,j,k) = max(H3OII(i,j,k), tinymetal) + O2II(i,j,k) = max(O2II(i,j,k), tinymetal) + if (igrgr .eq. 1) then + Mg(i,j,k) = max(Mg(i,j,k), tinymetal) + Al(i,j,k) = max(Al(i,j,k), tinymetal) + S(i,j,k) = max(S(i,j,k), tinymetal) + Fe(i,j,k) = max(Fe(i,j,k), tinymetal) + SiM(i,j,k) = max(SiM(i,j,k), tinymetal) + FeM(i,j,k) = max(FeM(i,j,k), tinymetal) + Mg2SiO4(i,j,k) = max(Mg2SiO4(i,j,k), tinymetal) + MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tinymetal) + Fe3O4(i,j,k) = max(Fe3O4(i,j,k), tinymetal) + AC(i,j,k) = max(AC(i,j,k), tinymetal) + SiO2D(i,j,k) = max(SiO2D(i,j,k), tinymetal) + MgO(i,j,k) = max(MgO(i,j,k), tinymetal) + FeS(i,j,k) = max(FeS(i,j,k), tinymetal) + Al2O3(i,j,k) = max(Al2O3(i,j,k), tinymetal) + endif + + endif + enddo + endif ! imchem +#endif + ! Set the electron density do i = is+1, ie+1 @@ -2464,6 +6522,22 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HeIII(i,j,k)/2._RKIND if (ispecies .gt. 1) de(i,j,k) = de(i,j,k) & - HM(i,j,k) + H2II(i,j,k)/2._RKIND +#ifdef GRACKLE_MD + if (ispecies .gt. 3) de(i,j,k) = de(i,j,k) + & - DM (i,j,k)/2._RKIND + & + HDII (i,j,k)/3._RKIND + & + HeHII(i,j,k)/5._RKIND + if ( (imchem .eq. 1) + & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) + & de(i,j,k) = de(i,j,k) + & + CII (i,j,k)/12._RKIND + & + COII (i,j,k)/28._RKIND + & + OII (i,j,k)/16._RKIND + & + OHII (i,j,k)/17._RKIND + & + H2OII(i,j,k)/18._RKIND + & + H3OII(i,j,k)/19._RKIND + & + O2II (i,j,k)/32._RKIND +#endif enddo enddo ! end loop over j From bdfa14fb5bfb939778c0cbfee9c3e966712c1ede Mon Sep 17 00:00:00 2001 From: genchiaki Date: Mon, 29 Jun 2020 09:26:59 -0400 Subject: [PATCH 002/151] enable multi metals --- src/clib/calc_grain_size_increment_1d.F | 3 +- src/clib/calc_rates_dust_pop3_c30.c | 14 +- src/clib/calc_rates_dust_pop3_f13.c | 12 +- src/clib/calc_rates_md.c | 52 ++-- src/clib/calculate_cooling_time.c | 22 +- src/clib/cool1d_multi_g.F | 51 ++-- src/clib/cool_multi_time_g.F | 18 +- src/clib/grackle.h | 3 + src/clib/grackle_chemistry_data.h | 39 +-- src/clib/grackle_types.h | 5 + src/clib/initialize_chemistry_data.c | 2 + src/clib/lookup_cool_rates0d.F | 23 +- src/clib/set_default_chemistry_parameters.c | 52 ++-- src/clib/solve_chemistry.c | 48 +-- src/clib/solve_rate_cool_g.F | 313 +++++++++++++------- 15 files changed, 363 insertions(+), 294 deletions(-) diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index 95fa6ad6..e7823c7c 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -108,6 +108,7 @@ subroutine calc_grain_size_increment_1d( & , FSN2_MgSiO3(in), FSN2_Fe3O4(in), FSN2_AC(in) & , FSN2_SiO2D(in), FSN2_MgO(in), FSN2_FeS(in) & , FSN2_Al2O3(in) + integer i; call calc_grain_size_increment_species_1d( @@ -311,7 +312,7 @@ subroutine calc_grain_size_increment_species_1d( n_SN2 = 0.d0 endif - if ( (d_SN1 + d_SN2) .gt. 0.d0 ) then + if ( (d_SN1 + d_SN2) .gt. 1.e-20 ) then coef0 = d_SN1 + d_SN2 - gr(i,j,k) coef1 = n_SN1 * SN1_a0gr & + n_SN2 * SN2_a0gr diff --git a/src/clib/calc_rates_dust_pop3_c30.c b/src/clib/calc_rates_dust_pop3_c30.c index 5054f07e..638fff6c 100644 --- a/src/clib/calc_rates_dust_pop3_c30.c +++ b/src/clib/calc_rates_dust_pop3_c30.c @@ -25343,13 +25343,13 @@ int calc_rates_dust_pop3_c30(chemistry_data *my_chemistry, chemistry_data_storag my_chemistry->C30_XS = 3.70455e-02; my_chemistry->C30_XFe = 1.45822e-02; - my_chemistry->C30_fC = 1.23856e-02; - my_chemistry->C30_fO = 5.05172e-03; - my_chemistry->C30_fMg = 2.76156e-02; - my_chemistry->C30_fAl = 3.55890e-09; - my_chemistry->C30_fSi = 4.41759e-01; - my_chemistry->C30_fS = 4.43429e-03; - my_chemistry->C30_fFe = 1.32558e-01; + my_chemistry->C30_fC = 4.93773e-02; + my_chemistry->C30_fO = 7.29130e-01; + my_chemistry->C30_fMg = 3.76731e-02; + my_chemistry->C30_fAl = 8.61678e-04; + my_chemistry->C30_fSi = 4.01269e-02; + my_chemistry->C30_fS = 3.68812e-02; + my_chemistry->C30_fFe = 1.26492e-02; my_chemistry->C30_fSiM = 2.91389e-02; my_chemistry->C30_fFeM = 1.93065e-03; diff --git a/src/clib/calc_rates_dust_pop3_f13.c b/src/clib/calc_rates_dust_pop3_f13.c index ccda02c6..ea621f9f 100644 --- a/src/clib/calc_rates_dust_pop3_f13.c +++ b/src/clib/calc_rates_dust_pop3_f13.c @@ -19733,13 +19733,13 @@ int calc_rates_dust_pop3_f13(chemistry_data *my_chemistry, chemistry_data_storag my_chemistry->F13_XS = 0.00000e+00; my_chemistry->F13_XFe = 8.90341e-06; - my_chemistry->F13_fC = 2.62302e-01; - my_chemistry->F13_fO = 8.96809e-15; - my_chemistry->F13_fMg = 4.47954e-12; - my_chemistry->F13_fAl = 1.67485e-10; - my_chemistry->F13_fSi = 7.87159e-11; + my_chemistry->F13_fC = 4.93693e-01; + my_chemistry->F13_fO = 3.30556e-01; + my_chemistry->F13_fMg = 1.86824e-04; + my_chemistry->F13_fAl = 1.97017e-07; + my_chemistry->F13_fSi = 1.30184e-05; my_chemistry->F13_fS = 0.00000e+00; - my_chemistry->F13_fFe = 5.56387e-10; + my_chemistry->F13_fFe = 8.90341e-06; my_chemistry->F13_fSiM = 0.00000e+00; my_chemistry->F13_fFeM = 6.31648e-26; diff --git a/src/clib/calc_rates_md.c b/src/clib/calc_rates_md.c index 93b52056..9efa34bb 100644 --- a/src/clib/calc_rates_md.c +++ b/src/clib/calc_rates_md.c @@ -2096,32 +2096,32 @@ int calc_opacity_prim (chemistry_data *my_chemistry, chemistry_data_storage *my int calc_rates_dust_local(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) { - my_chemistry-> CarbonFractionToMetalByMass = 1.69793e-01; - my_chemistry-> OxygenFractionToMetalByMass = 4.15646e-01; - my_chemistry->MagnesiumFractionToMetalByMass = 3.19126e-02; - my_chemistry->AluminiumFractionToMetalByMass = 2.85361e-03; - my_chemistry-> SiliconFractionToMetalByMass = 3.50363e-02; - my_chemistry-> SulfurFractionToMetalByMass = 2.06909e-02; - my_chemistry-> IronFractionToMetalByMass = 6.15987e-02; - - my_chemistry-> CarbonCondensationRate = 7.20000e-01; - my_chemistry-> OxygenCondensationRate = 4.60000e-01; - my_chemistry->MagnesiumCondensationRate = 1.00000e+00; - my_chemistry->AluminiumCondensationRate = 0.00000e+00; - my_chemistry-> SiliconCondensationRate = 9.00000e-01; - my_chemistry-> SulfurCondensationRate = 1.00000e+00; - my_chemistry-> IronCondensationRate = 1.00000e+00; - - my_chemistry->MetSiliconFractionToMetalByMass = 1.0e-10; - my_chemistry-> MetIronFractionToMetalByMass = 1.0e-10; - my_chemistry->ForsteriteFractionToMetalByMass = 1.0e-10; - my_chemistry-> EnstatiteFractionToMetalByMass = 1.0e-10; - my_chemistry-> MagnetiteFractionToMetalByMass = 1.0e-10; - my_chemistry-> ACarbonFractionToMetalByMass = 1.0e-10; - my_chemistry-> SilicaFractionToMetalByMass = 1.0e-10; - my_chemistry-> MagnesiaFractionToMetalByMass = 1.0e-10; - my_chemistry-> TroiliteFractionToMetalByMass = 1.0e-10; - my_chemistry-> AluminaFractionToMetalByMass = 1.0e-10; + my_chemistry->loc_XC = 1.69793e-01; + my_chemistry->loc_XO = 4.15646e-01; + my_chemistry->loc_XMg = 3.19126e-02; + my_chemistry->loc_XAl = 2.85361e-03; + my_chemistry->loc_XSi = 3.50363e-02; + my_chemistry->loc_XS = 2.06909e-02; + my_chemistry->loc_XFe = 6.15987e-02; + + my_chemistry->loc_fC = 4.75421e-02; + my_chemistry->loc_fO = 2.24449e-01; + my_chemistry->loc_fMg = 1.00000e-10; + my_chemistry->loc_fAl = 2.85361e-03; + my_chemistry->loc_fSi = 3.50363e-03; + my_chemistry->loc_fS = 1.00000e-10; + my_chemistry->loc_fFe = 1.00000e-10; + + my_chemistry->loc_fSiM = 1.0e-10; + my_chemistry->loc_fFeM = 1.0e-10; + my_chemistry->loc_fMg2SiO4 = 1.0e-10; + my_chemistry->loc_fMgSiO3 = 1.0e-10; + my_chemistry->loc_fFe3O4 = 1.0e-10; + my_chemistry->loc_fAC = 1.0e-10; + my_chemistry->loc_fSiO2D = 1.0e-10; + my_chemistry->loc_fMgO = 1.0e-10; + my_chemistry->loc_fFeS = 1.0e-10; + my_chemistry->loc_fAl2O3 = 1.0e-10; int ND = 20, NT = 35; double D0 =-26.0, T0 = 0.0; diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index d0b3374a..34cd8cde 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -116,10 +116,9 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Tgrain, double *Ograin, double *Lgrain , int *impop3 + , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl , double *C30_XSi, double *C30_XS, double *C30_XFe - , double *C30_fC , double *C30_fO, double *C30_fMg, double *C30_fAl - , double *C30_fSi, double *C30_fS, double *C30_fFe , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 , double *C30_fFe3O4, double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO , double *C30_fFeS, double *C30_fAl2O3 @@ -148,8 +147,6 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , double *LC30_FeS, double *LC30_Al2O3 , double *F13_XC , double *F13_XO, double *F13_XMg, double *F13_XAl , double *F13_XSi, double *F13_XS, double *F13_XFe - , double *F13_fC , double *F13_fO, double *F13_fMg, double *F13_fAl - , double *F13_fSi, double *F13_fS, double *F13_fFe , double *F13_fSiM, double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3 , double *F13_fFe3O4, double *F13_fAC, double *F13_fSiO2D, double *F13_fMgO , double *F13_fFeS, double *F13_fAl2O3 @@ -513,6 +510,9 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, , my_rates->Ograin , my_rates->Lgrain ,&my_chemistry->metal_pop3 + , my_fields->metal_loc + , my_fields->metal_C30 + , my_fields->metal_F13 ,&my_chemistry->C30_XC ,&my_chemistry->C30_XO ,&my_chemistry->C30_XMg @@ -520,13 +520,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, ,&my_chemistry->C30_XSi ,&my_chemistry->C30_XS ,&my_chemistry->C30_XFe - ,&my_chemistry->C30_fC - ,&my_chemistry->C30_fO - ,&my_chemistry->C30_fMg - ,&my_chemistry->C30_fAl - ,&my_chemistry->C30_fSi - ,&my_chemistry->C30_fS - ,&my_chemistry->C30_fFe ,&my_chemistry->C30_fSiM ,&my_chemistry->C30_fFeM ,&my_chemistry->C30_fMg2SiO4 @@ -620,13 +613,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, ,&my_chemistry->F13_XSi ,&my_chemistry->F13_XS ,&my_chemistry->F13_XFe - ,&my_chemistry->F13_fC - ,&my_chemistry->F13_fO - ,&my_chemistry->F13_fMg - ,&my_chemistry->F13_fAl - ,&my_chemistry->F13_fSi - ,&my_chemistry->F13_fS - ,&my_chemistry->F13_fFe ,&my_chemistry->F13_fSiM ,&my_chemistry->F13_fFeM ,&my_chemistry->F13_fMg2SiO4 diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 249c0664..c92fba96 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -88,10 +88,9 @@ subroutine cool1d_multi_g( & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -120,8 +119,6 @@ subroutine cool1d_multi_g( & , LC30_FeS, LC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -195,8 +192,11 @@ subroutine cool1d_multi_g( & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), + & metal(in,jn,kn), dust(in,jn,kn), + & Vheat(in,jn,kn), Mheat(in,jn,kn), + & photogamma(in,jn,kn), isrf_habing(in,jn,kn) #ifdef GRACKLE_MD - & DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) + & , DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) @@ -208,11 +208,9 @@ subroutine cool1d_multi_g( & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn), + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) #endif - & metal(in,jn,kn), dust(in,jn,kn), - & Vheat(in,jn,kn), Mheat(in,jn,kn), - & photogamma(in,jn,kn), isrf_habing(in,jn,kn) real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), & rotha(nratec), rotla(nratec), gpldla(nratec), & gphdla(nratec), hdltea(nratec), hdlowa(nratec), @@ -319,8 +317,6 @@ subroutine cool1d_multi_g( integer impop3 real*8 C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - real*8 C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -355,8 +351,6 @@ subroutine cool1d_multi_g( & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) real*8 F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -1145,13 +1139,6 @@ subroutine cool1d_multi_g( if (anydust) then if (impop3 .gt. 0) then - do i = is+1, ie+1 - if ( itmask(i) ) then !! TEMPO !! - metal_C30(i,j,k) = 1.0_DKIND * metal(i,j,k) - metal_F13(i,j,k) = 0.0_DKIND * metal(i,j,k) - endif - enddo - call calc_grain_size_increment_1d( & igrgr, itmask & , in, jn, kn, is, ie, j, k @@ -1239,8 +1226,6 @@ subroutine cool1d_multi_g( ! Calculate dust cooling rate #ifdef GRACKLE_MD - if ( impop3 .eq. 0 ) then - do i = is+1, ie+1 if ( itmask(i) ) then @@ -1259,12 +1244,12 @@ subroutine cool1d_multi_g( endif Ldst(i) = - Ldst(i) / (dom * dom) - & * metal(i,j,k)/(0.02d0*d(i,j,k)) + & * metal_loc(i,j,k)/(0.02d0*d(i,j,k)) endif enddo - else !! impop3 + if ( impop3 .gt. 0 ) then call lookup_dust_rates1d( & itmask @@ -1370,8 +1355,9 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then - Ldst(i) = - (LC30(i) * metal_C30(i,j,k) - & + LF13(i) * metal_F13(i,j,k) + Ldst(i) = Ldst(i) - + & ( LC30(i) * metal_C30(i,j,k) + & + LF13(i) * metal_F13(i,j,k) & )/(0.02d0*d(i,j,k)) / (dom * dom) endif enddo @@ -1419,8 +1405,6 @@ subroutine cool1d_multi_g( if (anydust) then - if ( impop3 .eq. 0 ) then - do i = is+1, ie+1 if ( itmask(i) ) then @@ -1430,12 +1414,12 @@ subroutine cool1d_multi_g( & Ograin, log_a) alpha(i) = alpha(i) + 1.d1**log_a - & *metal(i,j,k)/(0.02d0*d(i,j,k)) + & *metal_loc(i,j,k)/(0.02d0*d(i,j,k)) endif enddo - else !! impop3 + if ( impop3 .gt. 0 ) then call lookup_dust_rates1d( & itmask @@ -1486,9 +1470,10 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then - alpha(i) = alpha(i) + (OC30(i) * metal_C30(i,j,k) - & + OF13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) + alpha(i) = alpha(i) + + & ( OC30(i) * metal_C30(i,j,k) + & + OF13(i) * metal_F13(i,j,k) + & )/(0.02d0*d(i,j,k)) endif enddo diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index c6f4af00..bd9c86a8 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -76,10 +76,9 @@ subroutine cool_multi_time_g( & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -108,8 +107,6 @@ subroutine cool_multi_time_g( & , LC30_FeS, LC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -189,6 +186,10 @@ subroutine cool_multi_time_g( & isrf_habing(in,jn,kn), & cooltime(in,jn,kn) real*8 photogamma(in,jn,kn) +#ifdef GRACKLE_MD + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) +#endif real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), & rotha(nratec), rotla(nratec), gpldla(nratec), & gphdla(nratec), hdltea(nratec), hdlowa(nratec), @@ -252,8 +253,6 @@ subroutine cool_multi_time_g( integer impop3 real*8 C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - real*8 C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -288,8 +287,6 @@ subroutine cool_multi_time_g( & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) real*8 F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -560,10 +557,9 @@ subroutine cool_multi_time_g( & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -592,8 +588,6 @@ subroutine cool_multi_time_g( & , LC30_FeS, LC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 diff --git a/src/clib/grackle.h b/src/clib/grackle.h index fa814ffb..8771a215 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -65,6 +65,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, //#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, +//#ifdef GRACKLE_MD + gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13, +//#endif gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 8a74bd61..c353b012 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -109,36 +109,15 @@ typedef struct double local_dust_to_gas_ratio; //#ifdef GRACKLE_MD - /* metal abundance */ - double CarbonFractionToMetalByMass; - double OxygenFractionToMetalByMass; - double MagnesiumFractionToMetalByMass; - double AluminiumFractionToMetalByMass; - double SiliconFractionToMetalByMass; - double SulfurFractionToMetalByMass; - double IronFractionToMetalByMass; - - double CarbonCondensationRate; - double OxygenCondensationRate; - double MagnesiumCondensationRate; - double AluminiumCondensationRate; - double SiliconCondensationRate; - double SulfurCondensationRate; - double IronCondensationRate; - - /* dust abundance */ - double MetSiliconFractionToMetalByMass; - double MetIronFractionToMetalByMass; - double ForsteriteFractionToMetalByMass; - double EnstatiteFractionToMetalByMass; - double MagnetiteFractionToMetalByMass; - double ACarbonFractionToMetalByMass; - double SilicaFractionToMetalByMass; - double MagnesiaFractionToMetalByMass; - double TroiliteFractionToMetalByMass; - double AluminaFractionToMetalByMass; - - /* Pop III dust data */ + /* metal/dust abundance */ + + /* Local ISM (Pollack et al. 1994) */ + double loc_XC , loc_XO , loc_XMg, loc_XAl, loc_XSi, loc_XS , loc_XFe; + double loc_fC , loc_fO , loc_fMg, loc_fAl, loc_fSi, loc_fS , loc_fFe; + double loc_fSiM , loc_fFeM , loc_fMg2SiO4, loc_fMgSiO3 , loc_fFe3O4 + , loc_fAC , loc_fSiO2D , loc_fMgO , loc_fFeS , loc_fAl2O3; + + /* Pop III SN */ /* normal CCSN 30 Msun */ double C30_XC , C30_XO , C30_XMg, C30_XAl, C30_XSi, C30_XS , C30_XFe; double C30_fC , C30_fO , C30_fMg, C30_fAl, C30_fSi, C30_fS , C30_fFe; diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index 05fe87e8..cd519f7f 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -90,6 +90,11 @@ typedef struct gr_float *e_density; gr_float *metal_density; gr_float *dust_density; +//#ifdef GRACKLE_MD + gr_float *metal_loc; + gr_float *metal_C30; + gr_float *metal_F13; +//#endif gr_float *internal_energy; gr_float *x_velocity; diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index d2617c2e..496e4867 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -488,6 +488,8 @@ void show_parameters(FILE *fp, chemistry_data *my_chemistry) #ifdef GRACKLE_MD fprintf(fp, "metal_chemistry = %d\n", my_chemistry->metal_chemistry); + fprintf(fp, "metal_pop3 = %d\n", + my_chemistry->metal_pop3); fprintf(fp, "grain_growth = %d\n", my_chemistry->grain_growth); #endif diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 12bd2202..70978eba 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -102,10 +102,9 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -140,8 +139,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -209,6 +206,10 @@ subroutine lookup_cool_rates0d(output, dtit, R_PREC d, e, u, v, w, & metal, dust, & Vheat, Mheat +#ifdef GRACKLE_MD + R_PREC metal_loc + & , metal_C30, metal_F13 +#endif ! Radiative transfer fields @@ -419,8 +420,6 @@ subroutine lookup_cool_rates0d(output, dtit, integer impop3 real*8 C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - real*8 C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -465,8 +464,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) real*8 F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -674,10 +671,9 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -706,8 +702,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , LC30_FeS, LC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -807,10 +801,9 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -839,8 +832,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index 4d02de40..f4282006 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -94,32 +94,32 @@ chemistry_data _set_default_chemistry_parameters(void) */ my_chemistry.SolarMetalFractionByMass = 0.01295; // Cloudy v13 abundances #ifdef GRACKLE_MD - my_chemistry. CarbonFractionToMetalByMass = 1.69793e-01; - my_chemistry. OxygenFractionToMetalByMass = 4.15646e-01; - my_chemistry. MagnesiumFractionToMetalByMass = 3.19126e-02; - my_chemistry. AluminiumFractionToMetalByMass = 2.85361e-03; - my_chemistry. SiliconFractionToMetalByMass = 3.50363e-02; - my_chemistry. SulfurFractionToMetalByMass = 2.06909e-02; - my_chemistry. IronFractionToMetalByMass = 6.15987e-02; - - my_chemistry. CarbonCondensationRate = 7.20000e-01; - my_chemistry. OxygenCondensationRate = 4.60000e-01; - my_chemistry. MagnesiumCondensationRate = 1.00000e+00; - my_chemistry. AluminiumCondensationRate = 0.00000e+00; - my_chemistry. SiliconCondensationRate = 9.00000e-01; - my_chemistry. SulfurCondensationRate = 1.00000e+00; - my_chemistry. IronCondensationRate = 1.00000e+00; - - my_chemistry. MetSiliconFractionToMetalByMass = 1.0e-10; - my_chemistry. MetIronFractionToMetalByMass = 1.0e-10; - my_chemistry. ForsteriteFractionToMetalByMass = 1.0e-10; - my_chemistry. EnstatiteFractionToMetalByMass = 1.0e-10; - my_chemistry. MagnetiteFractionToMetalByMass = 1.0e-10; - my_chemistry. ACarbonFractionToMetalByMass = 1.0e-10; - my_chemistry. SilicaFractionToMetalByMass = 1.0e-10; - my_chemistry. MagnesiaFractionToMetalByMass = 1.0e-10; - my_chemistry. TroiliteFractionToMetalByMass = 1.0e-10; - my_chemistry. AluminaFractionToMetalByMass = 1.0e-10; +//my_chemistry. CarbonFractionToMetalByMass = 1.69793e-01; +//my_chemistry. OxygenFractionToMetalByMass = 4.15646e-01; +//my_chemistry. MagnesiumFractionToMetalByMass = 3.19126e-02; +//my_chemistry. AluminiumFractionToMetalByMass = 2.85361e-03; +//my_chemistry. SiliconFractionToMetalByMass = 3.50363e-02; +//my_chemistry. SulfurFractionToMetalByMass = 2.06909e-02; +//my_chemistry. IronFractionToMetalByMass = 6.15987e-02; + +//my_chemistry. CarbonCondensationRate = 7.20000e-01; +//my_chemistry. OxygenCondensationRate = 4.60000e-01; +//my_chemistry. MagnesiumCondensationRate = 1.00000e+00; +//my_chemistry. AluminiumCondensationRate = 0.00000e+00; +//my_chemistry. SiliconCondensationRate = 9.00000e-01; +//my_chemistry. SulfurCondensationRate = 1.00000e+00; +//my_chemistry. IronCondensationRate = 1.00000e+00; + +//my_chemistry. MetSiliconFractionToMetalByMass = 1.0e-10; +//my_chemistry. MetIronFractionToMetalByMass = 1.0e-10; +//my_chemistry. ForsteriteFractionToMetalByMass = 1.0e-10; +//my_chemistry. EnstatiteFractionToMetalByMass = 1.0e-10; +//my_chemistry. MagnetiteFractionToMetalByMass = 1.0e-10; +//my_chemistry. ACarbonFractionToMetalByMass = 1.0e-10; +//my_chemistry. SilicaFractionToMetalByMass = 1.0e-10; +//my_chemistry. MagnesiaFractionToMetalByMass = 1.0e-10; +//my_chemistry. TroiliteFractionToMetalByMass = 1.0e-10; +//my_chemistry. AluminaFractionToMetalByMass = 1.0e-10; #endif /* diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 581f80c0..dc55fa7a 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -94,10 +94,10 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 - , double *CtoZ, double *OtoZ, double *MgtoZ, double *AltoZ, double *SitoZ - , double *StoZ, double *FetoZ - , double *fconC, double *fconO, double *fconMg, double *fconAl, double *fconSi - , double *fconS, double *fconFe + , double *loc_XC , double *loc_XO, double *loc_XMg, double *loc_XAl + , double *loc_XSi, double *loc_XS, double *loc_XFe + , double *loc_fC , double *loc_fO, double *loc_fMg, double *loc_fAl + , double *loc_fSi, double *loc_fS, double *loc_fFe , double *k125a, double *k129a, double *k130a, double *k131a, double *k132a , double *k133a, double *k134a, double *k135a, double *k136a, double *k137a , double *k148a, double *k149a, double *k150a, double *k151a, double *k152a @@ -142,6 +142,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain , int *impop3 + , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl , double *C30_XSi, double *C30_XS, double *C30_XFe , double *C30_fC , double *C30_fO, double *C30_fMg, double *C30_fAl @@ -531,20 +532,20 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_fields->MgO_density , my_fields->FeS_density , my_fields->Al2O3_density - ,&my_chemistry-> CarbonFractionToMetalByMass - ,&my_chemistry-> OxygenFractionToMetalByMass - ,&my_chemistry->MagnesiumFractionToMetalByMass - ,&my_chemistry->AluminiumFractionToMetalByMass - ,&my_chemistry-> SiliconFractionToMetalByMass - ,&my_chemistry-> SulfurFractionToMetalByMass - ,&my_chemistry-> IronFractionToMetalByMass - ,&my_chemistry-> CarbonCondensationRate - ,&my_chemistry-> OxygenCondensationRate - ,&my_chemistry->MagnesiumCondensationRate - ,&my_chemistry->AluminiumCondensationRate - ,&my_chemistry-> SiliconCondensationRate - ,&my_chemistry-> SulfurCondensationRate - ,&my_chemistry-> IronCondensationRate + ,&my_chemistry->loc_XC + ,&my_chemistry->loc_XO + ,&my_chemistry->loc_XMg + ,&my_chemistry->loc_XAl + ,&my_chemistry->loc_XSi + ,&my_chemistry->loc_XS + ,&my_chemistry->loc_XFe + ,&my_chemistry->loc_fC + ,&my_chemistry->loc_fO + ,&my_chemistry->loc_fMg + ,&my_chemistry->loc_fAl + ,&my_chemistry->loc_fSi + ,&my_chemistry->loc_fS + ,&my_chemistry->loc_fFe , my_rates->k125 , my_rates->k129 , my_rates->k130 @@ -692,6 +693,9 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->Ograin , my_rates->Lgrain ,&my_chemistry->metal_pop3 + , my_fields->metal_loc + , my_fields->metal_C30 + , my_fields->metal_F13 ,&my_chemistry->C30_XC ,&my_chemistry->C30_XO ,&my_chemistry->C30_XMg @@ -962,6 +966,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, //#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, +//#ifdef GRACKLE_MD + gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13, +//#endif gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, @@ -1031,6 +1038,11 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.e_density = e_density; my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; +#ifdef GRACKLE_MD + my_fields.metal_loc = metal_loc; + my_fields.metal_C30 = metal_C30; + my_fields.metal_F13 = metal_F13; +#endif my_fields.volumetric_heating_rate = volumetric_heating_rate; my_fields.specific_heating_rate = specific_heating_rate; my_fields.RT_heating_rate = RT_heating_rate; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index fbdc0c85..1bbf96d6 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -59,10 +59,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ - & , StoZ, FetoZ - & , fconC, fconO, fconMg, fconAl, fconSi - & , fconS, fconFe + & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi + & , loc_XS, loc_XFe + & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi + & , loc_fS, loc_fFe & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -107,6 +107,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe & , C30_fC , C30_fO, C30_fMg, C30_fAl @@ -318,10 +319,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metal(in,jn,kn), dust(in,jn,kn), & Vheat(in,jn,kn), Mheat(in,jn,kn) #ifdef GRACKLE_MD - real*8 CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ - & , StoZ, FetoZ - real*8 fconC, fconO, fconMg, fconAl, fconSi - & , fconS, fconFe + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + real*8 loc_XC , loc_XO, loc_XMg, loc_XAl + & , loc_XSi, loc_XS, loc_XFe + real*8 loc_fC , loc_fO, loc_fMg, loc_fAl + & , loc_fSi, loc_fS, loc_fFe R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -722,10 +725,20 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ - & , StoZ, FetoZ - & , fconC, fconO, fconMg, fconAl, fconSi - & , fconS, fconFe + & , impop3 + & , metal_loc, metal_C30, metal_F13 + & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi + & , loc_XS, loc_XFe + & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi + & , loc_fS, loc_fFe + & , C30_XC, C30_XO, C30_XMg, C30_XAl, C30_XSi + & , C30_XS, C30_XFe + & , C30_fC, C30_fO, C30_fMg, C30_fAl, C30_fSi + & , C30_fS, C30_fFe + & , F13_XC, F13_XO, F13_XMg, F13_XAl, F13_XSi + & , F13_XS, F13_XFe + & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi + & , F13_fS, F13_fFe #endif & ) #endif @@ -750,6 +763,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, + & impop3, + & metal_loc, metal_C30, metal_F13, #endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, @@ -772,6 +787,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, + & impop3, + & metal_loc, metal_C30, metal_F13, #endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal) @@ -960,10 +977,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -992,8 +1008,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , LC30_FeS, LC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -1092,10 +1106,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -1124,8 +1137,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -1843,10 +1854,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -1881,8 +1891,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -2038,10 +2046,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , impop3 + & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -2076,8 +2083,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -2455,6 +2460,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, + & impop3, + & metal_loc, metal_C30, metal_F13, #endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, @@ -2483,10 +2490,20 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ - & , StoZ, FetoZ - & , fconC, fconO, fconMg, fconAl, fconSi - & , fconS, fconFe + & , impop3 + & , metal_loc, metal_C30, metal_F13 + & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi + & , loc_XS, loc_XFe + & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi + & , loc_fS, loc_fFe + & , C30_XC, C30_XO, C30_XMg, C30_XAl, C30_XSi + & , C30_XS, C30_XFe + & , C30_fC, C30_fO, C30_fMg, C30_fAl, C30_fSi + & , C30_fS, C30_fFe + & , F13_XC, F13_XO, F13_XMg, F13_XAl, F13_XSi + & , F13_XS, F13_XFe + & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi + & , F13_fS, F13_fFe #endif & ) #endif @@ -2514,6 +2531,8 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, + & impop3, + & metal_loc, metal_C30, metal_F13, #endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, @@ -2546,6 +2565,9 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + integer impop3 + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) #endif real*8 factor @@ -2617,6 +2639,11 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, do j = js+1, je+1 do i = is+1, ie+1 metal(i,j,k) = metal(i,j,k)*factor + metal_loc(i,j,k) = metal_loc(i,j,k)*factor + if (impop3 .gt. 0) then + metal_C30(i,j,k) = metal_C30(i,j,k)*factor + metal_F13(i,j,k) = metal_F13(i,j,k)*factor + endif #ifdef GRACKLE_MD if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then @@ -2691,6 +2718,8 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, + & impop3, + & metal_loc, metal_C30, metal_F13, #endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal) @@ -2722,6 +2751,9 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + integer impop3 + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) #endif ! locals @@ -2783,6 +2815,14 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, do i = is+1, ie+1 metal(i,j,k) = min(max(metal(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) + metal_loc(i,j,k) = min(max(metal_loc(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + if( impop3 .gt. 0 ) then + metal_C30(i,j,k) = min(max(metal_C30(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_F13(i,j,k) = min(max(metal_F13(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + endif #ifdef GRACKLE_MD if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then @@ -2901,10 +2941,9 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain & , impop3 + & , metal_loc, metal_C30, metal_F13 & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -2933,8 +2972,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -3024,7 +3061,8 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) #ifdef GRACKLE_MD R_PREC metal(in,jn,kn) - R_PREC metal_C30(in,jn,kn), metal_F13(in,jn,kn) + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -3112,8 +3150,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, integer impop3 real*8 C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe - real*8 C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 @@ -3148,8 +3184,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) real*8 F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO & , F13_fFeS, F13_fAl2O3 @@ -3510,13 +3544,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (anydust) then if (impop3 .gt. 0) then - do i = is+1, ie+1 - if ( itmask(i) ) then !! TEMPO !! - metal_C30(i,j,k) = 1.0_DKIND * metal(i,j,k) - metal_F13(i,j,k) = 0.0_DKIND * metal(i,j,k) - endif - enddo - call calc_grain_size_increment_1d( & igrgr, itmask & , in, jn, kn, is, ie, j, k @@ -3577,8 +3604,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo - if(impop3 .eq. 0) then - do i = is+1, ie+1 if ( itmask(i) ) then @@ -3588,12 +3613,12 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & Hgrain, log_kh2) h2dust(i) = 1.d1**(log_kh2)/ dom - & * metal(i,j,k)/(0.02d0*d(i,j,k)) + & * metal_loc(i,j,k)/(0.02d0*d(i,j,k)) endif enddo - else !! impop3 + if(impop3 .gt. 0) then call lookup_dust_rates1d( & itmask @@ -3644,8 +3669,9 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, do i = is+1, ie+1 if ( itmask(i) ) then - h2dust(i) = (HC30(i) * metal_C30(i,j,k) - & + HF13(i) * metal_F13(i,j,k) + h2dust(i) = h2dust(i) + + & ( HC30(i) * metal_C30(i,j,k) + & + HF13(i) * metal_F13(i,j,k) & )/(0.02d0*d(i,j,k)) / dom endif enddo @@ -5923,10 +5949,20 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ - & , StoZ, FetoZ - & , fconC, fconO, fconMg, fconAl, fconSi - & , fconS, fconFe + & , impop3 + & , metal_loc, metal_C30, metal_F13 + & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi + & , loc_XS, loc_XFe + & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi + & , loc_fS, loc_fFe + & , C30_XC, C30_XO, C30_XMg, C30_XAl, C30_XSi + & , C30_XS, C30_XFe + & , C30_fC, C30_fO, C30_fMg, C30_fAl, C30_fSi + & , C30_fS, C30_fFe + & , F13_XC, F13_XO, F13_XMg, F13_XAl, F13_XSi + & , F13_XS, F13_XFe + & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi + & , F13_fS, F13_fFe #endif & ) ! ------------------------------------------------------------------- @@ -5960,8 +5996,21 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) - real*8 CtoZ, OtoZ, MgtoZ, AltoZ, SitoZ, StoZ, FetoZ - real*8 fconC, fconO, fconMg, fconAl, fconSi, fconS, fconFe + integer impop3 + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + real*8 loc_XC , loc_XO, loc_XMg, loc_XAl + & , loc_XSi, loc_XS, loc_XFe + real*8 loc_fC , loc_fO, loc_fMg, loc_fAl + & , loc_fSi, loc_fS, loc_fFe + real*8 C30_XC , C30_XO, C30_XMg, C30_XAl + & , C30_XSi, C30_XS, C30_XFe + real*8 C30_fC , C30_fO, C30_fMg, C30_fAl + & , C30_fSi, C30_fS, C30_fFe + real*8 F13_XC , F13_XO, F13_XMg, F13_XAl + & , F13_XSi, F13_XS, F13_XFe + real*8 F13_fC , F13_fO, F13_fMg, F13_fAl + & , F13_fSi, F13_fS, F13_fFe #endif ! locals @@ -5971,6 +6020,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & totalD, metalfree(in) R_PREC correctH, correctHe, correctD #ifdef GRACKLE_MD + real*8 totalZ real*8 totalC, totalO, totalMg, totalAl & , totalSi, totalS, totalFe real*8 totalCg, totalOg, totalMgg, totalAlg @@ -5983,24 +6033,14 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , correctSig, correctSg, correctFeg R_PREC correctCd, correctOd, correctMgd, correctAld & , correctSid, correctSd, correctFed + R_PREC correctZ R_PREC tinymetal - real*8 CgtoZ, OgtoZ, MggtoZ, AlgtoZ, SigtoZ, SgtoZ, FegtoZ - real*8 CdtoZ, OdtoZ, MgdtoZ, AldtoZ, SidtoZ, SdtoZ, FedtoZ - - CgtoZ = (1._DKIND - fconC ) * CtoZ - OgtoZ = (1._DKIND - fconO ) * OtoZ - MggtoZ = (1._DKIND - fconMg) * MgtoZ - AlgtoZ = (1._DKIND - fconAl) * AltoZ - SigtoZ = (1._DKIND - fconSi) * SitoZ - SgtoZ = (1._DKIND - fconS ) * StoZ - FegtoZ = (1._DKIND - fconFe) * FetoZ - CdtoZ = fconC * CtoZ - OdtoZ = fconO * OtoZ - MgdtoZ = fconMg * MgtoZ - AldtoZ = fconAl * AltoZ - SidtoZ = fconSi * SitoZ - SdtoZ = fconS * StoZ - FedtoZ = fconFe * FetoZ + real*8 Ct(in), Ot(in), Mgt(in), Alt(in) + & , Sit(in), St(in), Fet(in) + real*8 Cg(in), Og(in), Mgg(in), Alg(in) + & , Sig(in), Sg(in), Feg(in) + real*8 Cd(in), Od(in), Mgd(in), Ald(in) + & , Sid(in), Sd(in), Fed(in) #endif ! Loop over all zones @@ -6064,6 +6104,77 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif + do i = is+1, ie+1 + totalZ = metal_loc(i,j,k) + if(impop3 .gt. 0) then + totalZ = totalZ + & + metal_C30(i,j,k) + & + metal_F13(i,j,k) + endif + correctZ = metal(i,j,k) / totalZ + metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ + if(impop3 .gt. 0) then + metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ + metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ + endif + + Ct(i) = loc_XC * metal_loc(i,j,k) + Ot(i) = loc_XO * metal_loc(i,j,k) + Mgt(i) = loc_XMg * metal_loc(i,j,k) + Alt(i) = loc_XAl * metal_loc(i,j,k) + Sit(i) = loc_XSi * metal_loc(i,j,k) + St(i) = loc_XS * metal_loc(i,j,k) + Fet(i) = loc_XFe * metal_loc(i,j,k) + + Ct(i) = Ct(i) + C30_XC * metal_C30(i,j,k) + Ot(i) = Ot(i) + C30_XO * metal_C30(i,j,k) + Mgt(i) = Mgt(i) + C30_XMg * metal_C30(i,j,k) + Alt(i) = Alt(i) + C30_XAl * metal_C30(i,j,k) + Sit(i) = Sit(i) + C30_XSi * metal_C30(i,j,k) + St(i) = St(i) + C30_XS * metal_C30(i,j,k) + Fet(i) = Fet(i) + C30_XFe * metal_C30(i,j,k) + + Ct(i) = Ct(i) + F13_XC * metal_F13(i,j,k) + Ot(i) = Ot(i) + F13_XO * metal_F13(i,j,k) + Mgt(i) = Mgt(i) + F13_XMg * metal_F13(i,j,k) + Alt(i) = Alt(i) + F13_XAl * metal_F13(i,j,k) + Sit(i) = Sit(i) + F13_XSi * metal_F13(i,j,k) + St(i) = St(i) + F13_XS * metal_F13(i,j,k) + Fet(i) = Fet(i) + F13_XFe * metal_F13(i,j,k) + + Cg(i) = loc_fC * metal_loc(i,j,k) + Og(i) = loc_fO * metal_loc(i,j,k) + Mgg(i) = loc_fMg * metal_loc(i,j,k) + Alg(i) = loc_fAl * metal_loc(i,j,k) + Sig(i) = loc_fSi * metal_loc(i,j,k) + Sg(i) = loc_fS * metal_loc(i,j,k) + Feg(i) = loc_fFe * metal_loc(i,j,k) + + Cg(i) = Cg(i) + C30_fC * metal_C30(i,j,k) + Og(i) = Og(i) + C30_fO * metal_C30(i,j,k) + Mgg(i) = Mgg(i) + C30_fMg * metal_C30(i,j,k) + Alg(i) = Alg(i) + C30_fAl * metal_C30(i,j,k) + Sig(i) = Sig(i) + C30_fSi * metal_C30(i,j,k) + Sg(i) = Sg(i) + C30_fS * metal_C30(i,j,k) + Feg(i) = Feg(i) + C30_fFe * metal_C30(i,j,k) + + Cg(i) = Cg(i) + F13_fC * metal_F13(i,j,k) + Og(i) = Og(i) + F13_fO * metal_F13(i,j,k) + Mgg(i) = Mgg(i) + F13_fMg * metal_F13(i,j,k) + Alg(i) = Alg(i) + F13_fAl * metal_F13(i,j,k) + Sig(i) = Sig(i) + F13_fSi * metal_F13(i,j,k) + Sg(i) = Sg(i) + F13_fS * metal_F13(i,j,k) + Feg(i) = Feg(i) + F13_fFe * metal_F13(i,j,k) + + Cd(i) = Ct(i) - Cg(i) + Od(i) = Ot(i) - Og(i) + Mgd(i) = Mgt(i) - Mgg(i) + Ald(i) = Alt(i) - Alg(i) + Sid(i) = Sit(i) - Sig(i) + Sd(i) = St(i) - Sg(i) + Fed(i) = Fet(i) - Feg(i) + enddo + if (imchem .eq. 1) then do i = is+1, ie+1 if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then @@ -6211,7 +6322,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 16._DKIND/18._DKIND*H2OII(i,j,k) & + 16._DKIND/19._DKIND*H3OII(i,j,k) & + O2II(i,j,k) - correctOg = real(OgtoZ*metal(i,j,k)/totalOg, RKIND) + correctOg = real(Og(i)/totalOg, RKIND) CO(i,j,k) = CO(i,j,k)*correctOg CO2(i,j,k) = CO2(i,j,k)*correctOg OI(i,j,k) = OI(i,j,k)*correctOg @@ -6233,7 +6344,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) & + 16._DKIND/ 40._DKIND* MgO(i,j,k) & + 48._DKIND/102._DKIND* Al2O3(i,j,k) - correctOd = real(OdtoZ*metal(i,j,k)/totalOd, RKIND) + correctOd = real(Od(i)/totalOd, RKIND) Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctOd MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctOd Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctOd @@ -6249,7 +6360,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 12._DKIND/13._DKIND* CH(i,j,k) & + 12._DKIND/14._DKIND* CH2(i,j,k) & + 12._DKIND/28._DKIND*COII(i,j,k) - correctCg = real(CgtoZ*metal(i,j,k)/totalCg, RKIND) + correctCg = real(Cg(i)/totalCg, RKIND) CI(i,j,k) = CI(i,j,k)*correctCg CII(i,j,k) = CII(i,j,k)*correctCg CO(i,j,k) = CO(i,j,k)*correctCg @@ -6259,14 +6370,14 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, COII(i,j,k) = COII(i,j,k)*correctCg if (igrgr .eq. 1) then totalCd = AC(i,j,k) - correctCd = real(CdtoZ*metal(i,j,k)/totalCd, RKIND) + correctCd = real(Cd(i)/totalCd, RKIND) AC(i,j,k) = AC(i,j,k)*correctCd endif totalSig = SiI(i,j,k) & + 28._DKIND/ 44._DKIND* SiOI(i,j,k) & + 28._DKIND/ 60._DKIND*SiO2I(i,j,k) - correctSig = real(SigtoZ*metal(i,j,k)/totalSig, RKIND) + correctSig = real(Sig(i)/totalSig, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSig SiOI(i,j,k) = SiOI(i,j,k)*correctSig SiO2I(i,j,k) = SiO2I(i,j,k)*correctSig @@ -6275,7 +6386,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) - correctSid = real(SidtoZ*metal(i,j,k)/totalSid, RKIND) + correctSid = real(Sid(i)/totalSid, RKIND) SiM(i,j,k) = SiM(i,j,k)*correctSid Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctSid MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSid @@ -6284,34 +6395,34 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, if (igrgr .eq. 1) then totalFeg = Fe(i,j,k) - correctFeg = real(FegtoZ*metal(i,j,k)/totalFeg, RKIND) + correctFeg = real(Feg(i)/totalFeg, RKIND) Fe(i,j,k) = Fe(i,j,k)*correctFeg totalFed = FeM(i,j,k) & +168._DKIND/232._DKIND*Fe3O4(i,j,k) & + 56._DKIND/ 88._DKIND* FeS(i,j,k) - correctFed = real(FedtoZ*metal(i,j,k)/totalFed, RKIND) + correctFed = real(Fed(i)/totalFed, RKIND) FeM(i,j,k) = FeM(i,j,k)*correctFed Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFed FeS(i,j,k) = FeS(i,j,k)*correctFed totalMgg = Mg(i,j,k) - correctMgg = real( MggtoZ*metal(i,j,k)/totalMgg, RKIND) + correctMgg = real( Mgg(i)/totalMgg, RKIND) Mg(i,j,k) = Mg(i,j,k) *correctMgg totalMgd = 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) - correctMgd = real( MgdtoZ*metal(i,j,k)/totalMgd, RKIND) + correctMgd = real( Mgd(i)/totalMgd, RKIND) Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMgd MgSiO3(i,j,k) = MgSiO3(i,j,k) *correctMgd MgO(i,j,k) = MgO(i,j,k) *correctMgd - S(i,j,k) = SgtoZ * metal(i,j,k) - FeS(i,j,k) = 88._DKIND / 32._DKIND * SdtoZ * metal(i,j,k) + S(i,j,k) = Sg(i) * metal(i,j,k) + FeS(i,j,k) = 88._DKIND / 32._DKIND * Sd(i) * metal(i,j,k) - Al(i,j,k) = AlgtoZ * metal(i,j,k) - Al2O3(i,j,k) = 102._DKIND/54._DKIND * AldtoZ * metal(i,j,k) + Al(i,j,k) = Alg(i) * metal(i,j,k) + Al2O3(i,j,k) = 102._DKIND/54._DKIND * Ald(i) * metal(i,j,k) endif else ! d(i,j,k) @@ -6340,7 +6451,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 48._DKIND/102._DKIND* Al2O3(i,j,k) endif if(igrgr .eq. 0) then - correctO = real(OgtoZ*metal(i,j,k)/ totalO, RKIND) + correctO = real(Og(i)/ totalO, RKIND) CO(i,j,k) = CO(i,j,k)*correctO CO2(i,j,k) = CO2(i,j,k)*correctO OI(i,j,k) = OI(i,j,k)*correctO @@ -6356,7 +6467,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H3OII(i,j,k) = H3OII(i,j,k)*correctO O2II(i,j,k) = O2II(i,j,k)*correctO else - correctO = real(OtoZ*metal(i,j,k)/ totalO, RKIND) + correctO = real(Ot(i)/ totalO, RKIND) CO(i,j,k) = CO(i,j,k)*correctO CO2(i,j,k) = CO2(i,j,k)*correctO OI(i,j,k) = OI(i,j,k)*correctO @@ -6391,7 +6502,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + AC(i,j,k) endif if (igrgr .eq. 0) then - correctC = real(CgtoZ*metal(i,j,k)/ totalC, RKIND) + correctC = real(Cg(i)/ totalC, RKIND) CI(i,j,k) = CI(i,j,k)*correctC CII(i,j,k) = CII(i,j,k)*correctC CO(i,j,k) = CO(i,j,k)*correctC @@ -6400,7 +6511,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, CH2(i,j,k) = CH2(i,j,k)*correctC COII(i,j,k) = COII(i,j,k)*correctC else - correctC = real( CtoZ*metal(i,j,k)/ totalC, RKIND) + correctC = real( Ct(i)/ totalC, RKIND) CI(i,j,k) = CI(i,j,k)*correctC CII(i,j,k) = CII(i,j,k)*correctC CO(i,j,k) = CO(i,j,k)*correctC @@ -6422,12 +6533,12 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) endif if (igrgr .eq. 0) then - correctSi = real(SigtoZ*metal(i,j,k)/totalSi, RKIND) + correctSi = real(Sig(i)/totalSi, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSi SiOI(i,j,k) = SiOI(i,j,k)*correctSi SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi else - correctSi = real(SitoZ*metal(i,j,k)/totalSi, RKIND) + correctSi = real(Sit(i)/totalSi, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSi SiOI(i,j,k) = SiOI(i,j,k)*correctSi SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi @@ -6442,7 +6553,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + FeM(i,j,k) & +168._DKIND/232._DKIND*Fe3O4(i,j,k) & + 56._DKIND/ 88._DKIND* FeS(i,j,k) - correctFe = real( FetoZ*metal(i,j,k)/totalFe, RKIND) + correctFe = real( Fet(i)/totalFe, RKIND) Fe(i,j,k) = Fe(i,j,k)*correctFe FeM(i,j,k) = FeM(i,j,k)*correctFe Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFe @@ -6452,7 +6563,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) - correctMg = real( MgtoZ*metal(i,j,k)/totalMg, RKIND) + correctMg = real( Mgt(i)/totalMg, RKIND) Mg(i,j,k) = Mg(i,j,k)*correctMg Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMg MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctMg @@ -6460,13 +6571,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, totalS = S(i,j,k) & + 32._DKIND/ 88._DKIND*FeS(i,j,k) - correctS = real( StoZ*metal(i,j,k)/totalS , RKIND) + correctS = real( St(i)/totalS , RKIND) S(i,j,k) = S(i,j,k)*correctS FeS(i,j,k) = FeS(i,j,k)*correctS totalAl = Al(i,j,k) & + 54._DKIND/102._DKIND*Al2O3(i,j,k) - correctAl = real( AltoZ*metal(i,j,k)/totalAl, RKIND) + correctAl = real( Alt(i)/totalAl, RKIND) Al(i,j,k) = Al(i,j,k)*correctAl Al2O3(i,j,k) = Al2O3(i,j,k)*correctAl endif From 88f77202eece6a0e7ac3aac31eb2c948c9f975e2 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 9 Jul 2020 20:41:05 -0400 Subject: [PATCH 003/151] modify solver of grain temperature --- src/clib/Make.config.objects | 8 +- src/clib/calc_grain_size_increment_1d.F | 819 +- src/clib/calc_rates_dust.c | 180 + src/clib/calc_rates_dust_C13.c | 416 + src/clib/calc_rates_dust_C20.c | 460 + src/clib/calc_rates_dust_C25.c | 460 + src/clib/calc_rates_dust_C30.c | 460 + src/clib/calc_rates_dust_F13.c | 372 + src/clib/calc_rates_dust_F15.c | 372 + src/clib/calc_rates_dust_F50.c | 372 + src/clib/calc_rates_dust_F80.c | 372 + src/clib/calc_rates_dust_P170.c | 372 + src/clib/calc_rates_dust_P200.c | 328 + src/clib/calc_rates_dust_Y19.c | 152 + src/clib/calc_rates_dust_loc.c | 372 + src/clib/calc_rates_dust_pop3_c30.c | 25483 ---------------- src/clib/calc_rates_dust_pop3_f13.c | 19873 ------------ src/clib/calc_rates_g.F | 100 +- .../{calc_rates_md.c => calc_rates_metal.c} | 227 +- src/clib/calc_tdust_1d_g.F | 97 +- src/clib/calc_tdust_3d_g.F | 503 +- src/clib/calculate_cooling_time.c | 335 +- src/clib/calculate_dust_temperature.c | 201 +- src/clib/calculate_gamma.c | 4 + src/clib/calculate_pressure.c | 4 + src/clib/calculate_temperature.c | 4 + src/clib/cool1d_multi_g.F | 1010 +- src/clib/cool_multi_time_g.F | 279 +- src/clib/dust_const.def | 14 + src/clib/grackle.h | 35 +- src/clib/grackle_chemistry_data.h | 107 +- src/clib/grackle_types.h | 3 + src/clib/initialize_chemistry_data.c | 57 +- src/clib/lookup_cool_rates0d.F | 523 +- src/clib/set_default_chemistry_parameters.c | 6 +- src/clib/solve_chemistry.c | 432 +- src/clib/solve_rate_cool_g.F | 2223 +- 37 files changed, 8230 insertions(+), 48805 deletions(-) create mode 100644 src/clib/calc_rates_dust.c create mode 100644 src/clib/calc_rates_dust_C13.c create mode 100644 src/clib/calc_rates_dust_C20.c create mode 100644 src/clib/calc_rates_dust_C25.c create mode 100644 src/clib/calc_rates_dust_C30.c create mode 100644 src/clib/calc_rates_dust_F13.c create mode 100644 src/clib/calc_rates_dust_F15.c create mode 100644 src/clib/calc_rates_dust_F50.c create mode 100644 src/clib/calc_rates_dust_F80.c create mode 100644 src/clib/calc_rates_dust_P170.c create mode 100644 src/clib/calc_rates_dust_P200.c create mode 100644 src/clib/calc_rates_dust_Y19.c create mode 100644 src/clib/calc_rates_dust_loc.c delete mode 100644 src/clib/calc_rates_dust_pop3_c30.c delete mode 100644 src/clib/calc_rates_dust_pop3_f13.c rename src/clib/{calc_rates_md.c => calc_rates_metal.c} (87%) create mode 100644 src/clib/dust_const.def diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index 2d7bd5c8..e3e44c76 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -23,9 +23,11 @@ OBJS_CONFIG_LIB = \ calc_temp1d_cloudy_g.lo \ calc_temp_cloudy_g.lo \ calc_rates_g.lo \ - calc_rates_md.lo \ - calc_rates_dust_pop3_c30.lo \ - calc_rates_dust_pop3_f13.lo \ + calc_rates_metal.lo \ + calc_rates_dust.lo \ + calc_rates_dust_loc.lo \ + calc_rates_dust_C30.lo \ + calc_rates_dust_F13.lo \ lookup_cool_rates0d.lo \ calc_tdust_1d_g.lo \ calc_tdust_3d_g.lo \ diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index e7823c7c..e6f6732b 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -5,242 +5,415 @@ subroutine calc_grain_size_increment_1d( & igrgr, itmask - & , in, jn, kn, is, ie, j, k + & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , metal, metal_SN1, metal_SN2 - & , SN1_fSiM, SN1_fFeM, SN1_fMg2SiO4, SN1_fMgSiO3 - & , SN1_fFe3O4, SN1_fAC, SN1_fSiO2D, SN1_fMgO - & , SN1_fFeS, SN1_fAl2O3 - & , SN1_r0SiM, SN1_r0FeM, SN1_r0Mg2SiO4, SN1_r0MgSiO3 - & , SN1_r0Fe3O4, SN1_r0AC, SN1_r0SiO2D, SN1_r0MgO - & , SN1_r0FeS, SN1_r0Al2O3 - & , SN1_a0SiM, SN1_a0FeM, SN1_a0Mg2SiO4, SN1_a0MgSiO3 - & , SN1_a0Fe3O4, SN1_a0AC, SN1_a0SiO2D, SN1_a0MgO - & , SN1_a0FeS, SN1_a0Al2O3 - & , SN1_v0SiM, SN1_v0FeM, SN1_v0Mg2SiO4, SN1_v0MgSiO3 - & , SN1_v0Fe3O4, SN1_v0AC, SN1_v0SiO2D, SN1_v0MgO - & , SN1_v0FeS, SN1_v0Al2O3 - & , SN1_N - & , SN1_RSiM, SN1_RFeM, SN1_RMg2SiO4, SN1_RMgSiO3 - & , SN1_RFe3O4, SN1_RAC, SN1_RSiO2D, SN1_RMgO - & , SN1_RFeS, SN1_RAl2O3 - & , SN2_fSiM, SN2_fFeM, SN2_fMg2SiO4, SN2_fMgSiO3 - & , SN2_fFe3O4, SN2_fAC, SN2_fSiO2D, SN2_fMgO - & , SN2_fFeS, SN2_fAl2O3 - & , SN2_r0SiM, SN2_r0FeM, SN2_r0Mg2SiO4, SN2_r0MgSiO3 - & , SN2_r0Fe3O4, SN2_r0AC, SN2_r0SiO2D, SN2_r0MgO - & , SN2_r0FeS, SN2_r0Al2O3 - & , SN2_a0SiM, SN2_a0FeM, SN2_a0Mg2SiO4, SN2_a0MgSiO3 - & , SN2_a0Fe3O4, SN2_a0AC, SN2_a0SiO2D, SN2_a0MgO - & , SN2_a0FeS, SN2_a0Al2O3 - & , SN2_v0SiM, SN2_v0FeM, SN2_v0Mg2SiO4, SN2_v0MgSiO3 - & , SN2_v0Fe3O4, SN2_v0AC, SN2_v0SiO2D, SN2_v0MgO - & , SN2_v0FeS, SN2_v0Al2O3 - & , SN2_N - & , SN2_RSiM, SN2_RFeM, SN2_RMg2SiO4, SN2_RMgSiO3 - & , SN2_RFe3O4, SN2_RAC, SN2_RSiO2D, SN2_RMgO - & , SN2_RFeS, SN2_RAl2O3 - & , FSN1_SiM, FSN1_FeM, FSN1_Mg2SiO4, FSN1_MgSiO3 - & , FSN1_Fe3O4, FSN1_AC, FSN1_SiO2D, FSN1_MgO - & , FSN1_FeS, FSN1_Al2O3 - & , FSN2_SiM, FSN2_FeM, FSN2_Mg2SiO4, FSN2_MgSiO3 - & , FSN2_Fe3O4, FSN2_AC, FSN2_SiO2D, FSN2_MgO - & , FSN2_FeS, FSN2_Al2O3 + & , reforg, volorg, H2Oice + & , metal, metal_loc, metal_C30, metal_F13 + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC + & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 + & , sgreforg, sgvolorg, sgH2Oice, sgtot + & , alSiM, alFeM, alMg2SiO4, alMgSiO3, alFe3O4, alAC + & , alSiO2D, alMgO, alFeS, alAl2O3 + & , alreforg, alvolorg, alH2Oice, altot & ) implicit NONE #include "grackle_fortran_types.def" +#include "dust_const.def" ! in + integer in, jn, kn, is, ie, j, k logical itmask(in) integer igrgr - integer in, jn, kn, is, ie, j, k - R_PREC SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) - & , metal(in,jn,kn) - & , metal_SN1(in,jn,kn), metal_SN2(in,jn,kn) + real*8 dom + R_PREC d(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) + R_PREC metal(in,jn,kn) + & , metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) ! table - real*8 SN1_fSiM, SN1_fFeM, SN1_fMg2SiO4, SN1_fMgSiO3 - & , SN1_fFe3O4, SN1_fAC, SN1_fSiO2D, SN1_fMgO - & , SN1_fFeS, SN1_fAl2O3 - real*8 SN1_r0SiM, SN1_r0FeM, SN1_r0Mg2SiO4, SN1_r0MgSiO3 - & , SN1_r0Fe3O4, SN1_r0AC, SN1_r0SiO2D, SN1_r0MgO - & , SN1_r0FeS, SN1_r0Al2O3 - real*8 SN1_a0SiM, SN1_a0FeM, SN1_a0Mg2SiO4, SN1_a0MgSiO3 - & , SN1_a0Fe3O4, SN1_a0AC, SN1_a0SiO2D, SN1_a0MgO - & , SN1_a0FeS, SN1_a0Al2O3 - real*8 SN1_v0SiM, SN1_v0FeM, SN1_v0Mg2SiO4, SN1_v0MgSiO3 - & , SN1_v0Fe3O4, SN1_v0AC, SN1_v0SiO2D, SN1_v0MgO - & , SN1_v0FeS, SN1_v0Al2O3 - integer SN1_N(3) - real*8 SN1_RSiM(SN1_N(3)), SN1_RFeM(SN1_N(3)) - & , SN1_RMg2SiO4(SN1_N(3)), SN1_RMgSiO3(SN1_N(3)) - & , SN1_RFe3O4(SN1_N(3)), SN1_RAC(SN1_N(3)) - & , SN1_RSiO2D(SN1_N(3)), SN1_RMgO(SN1_N(3)) - & , SN1_RFeS(SN1_N(3)), SN1_RAl2O3(SN1_N(3)) - real*8 SN2_fSiM, SN2_fFeM, SN2_fMg2SiO4, SN2_fMgSiO3 - & , SN2_fFe3O4, SN2_fAC, SN2_fSiO2D, SN2_fMgO - & , SN2_fFeS, SN2_fAl2O3 - real*8 SN2_r0SiM, SN2_r0FeM, SN2_r0Mg2SiO4, SN2_r0MgSiO3 - & , SN2_r0Fe3O4, SN2_r0AC, SN2_r0SiO2D, SN2_r0MgO - & , SN2_r0FeS, SN2_r0Al2O3 - real*8 SN2_a0SiM, SN2_a0FeM, SN2_a0Mg2SiO4, SN2_a0MgSiO3 - & , SN2_a0Fe3O4, SN2_a0AC, SN2_a0SiO2D, SN2_a0MgO - & , SN2_a0FeS, SN2_a0Al2O3 - real*8 SN2_v0SiM, SN2_v0FeM, SN2_v0Mg2SiO4, SN2_v0MgSiO3 - & , SN2_v0Fe3O4, SN2_v0AC, SN2_v0SiO2D, SN2_v0MgO - & , SN2_v0FeS, SN2_v0Al2O3 - integer SN2_N(3) - real*8 SN2_RSiM(SN2_N(3)), SN2_RFeM(SN2_N(3)) - & , SN2_RMg2SiO4(SN2_N(3)), SN2_RMgSiO3(SN2_N(3)) - & , SN2_RFe3O4(SN2_N(3)), SN2_RAC(SN2_N(3)) - & , SN2_RSiO2D(SN2_N(3)), SN2_RMgO(SN2_N(3)) - & , SN2_RFeS(SN2_N(3)), SN2_RAl2O3(SN2_N(3)) + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) +! opacity table + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) ! out - real*8 FSN1_SiM(in), FSN1_FeM(in), FSN1_Mg2SiO4(in) - & , FSN1_MgSiO3(in), FSN1_Fe3O4(in), FSN1_AC(in) - & , FSN1_SiO2D(in), FSN1_MgO(in), FSN1_FeS(in) - & , FSN1_Al2O3(in) - real*8 FSN2_SiM(in), FSN2_FeM(in), FSN2_Mg2SiO4(in) - & , FSN2_MgSiO3(in), FSN2_Fe3O4(in), FSN2_AC(in) - & , FSN2_SiO2D(in), FSN2_MgO(in), FSN2_FeS(in) - & , FSN2_Al2O3(in) - integer i; + real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) + & , sgMgSiO3(in), sgFe3O4(in), sgAC(in) + & , sgSiO2D(in), sgMgO(in), sgFeS(in) + & , sgAl2O3(in) + & , sgreforg(in), sgvolorg(in), sgH2Oice(in) + & , sgtot(in) + real*8 alSiM(gr_N(2),in), alFeM(gr_N(2),in) + & , alMg2SiO4(gr_N(2),in), alMgSiO3(gr_N(2),in) + & , alFe3O4(gr_N(2),in), alAC(gr_N(2),in) + & , alSiO2D(gr_N(2),in), alMgO(gr_N(2),in) + & , alFeS(gr_N(2),in), alAl2O3(gr_N(2),in) + & , alreforg(gr_N(2),in) + & , alvolorg(gr_N(2),in), alH2Oice(gr_N(2),in) + & , altot(gr_N(2),in) +! array + integer iSN, nSN, nSNmax + parameter (nSNmax = 10) + R_PREC SN_metal(in, nSNmax) + real*8 SN_fSiM(nSNmax), SN_fFeM(nSNmax) + & , SN_fMg2SiO4(nSNmax), SN_fMgSiO3(nSNmax) + & , SN_fFe3O4(nSNmax), SN_fAC(nSNmax) + & , SN_fSiO2D(nSNmax), SN_fMgO(nSNmax) + & , SN_fFeS(nSNmax), SN_fAl2O3(nSNmax) + & , SN_freforg(nSNmax) + & , SN_fvolorg(nSNmax), SN_fH2Oice(nSNmax) + real*8 SN_r0SiM(3,nSNmax), SN_r0FeM(3,nSNmax) + & , SN_r0Mg2SiO4(3,nSNmax), SN_r0MgSiO3(3,nSNmax) + & , SN_r0Fe3O4(3,nSNmax), SN_r0AC(3,nSNmax) + & , SN_r0SiO2D(3,nSNmax), SN_r0MgO(3,nSNmax) + & , SN_r0FeS(3,nSNmax), SN_r0Al2O3(3,nSNmax) + & , SN_r0reforg(3,nSNmax) + & , SN_r0volorg(3,nSNmax), SN_r0H2Oice(3,nSNmax) + real*8 SN_kpSiM(gr_Size,nSNmax), SN_kpFeM(gr_Size,nSNmax) + & , SN_kpMg2SiO4(gr_Size,nSNmax), SN_kpMgSiO3(gr_Size,nSNmax) + & , SN_kpFe3O4(gr_Size,nSNmax), SN_kpAC(gr_Size,nSNmax) + & , SN_kpSiO2D(gr_Size,nSNmax), SN_kpMgO(gr_Size,nSNmax) + & , SN_kpFeS(gr_Size,nSNmax), SN_kpAl2O3(gr_Size,nSNmax) + & , SN_kpreforg(gr_Size,nSNmax) + & , SN_kpvolorg(gr_Size,nSNmax), SN_kpH2Oice(gr_Size,nSNmax) +! local + integer i + + ! make arrays + nSN = 3 + + SN_metal(:,1) = metal_loc(:,j,k) + SN_metal(:,2) = metal_C30(:,j,k) + SN_metal(:,3) = metal_F13(:,j,k) + + SN_fSiM (1) = 0.0 + SN_fFeM (1) = loc_fFeM + SN_fMg2SiO4 (1) = loc_fMg2SiO4 + SN_fMgSiO3 (1) = loc_fMgSiO3 + SN_fFe3O4 (1) = 0.0 + SN_fAC (1) = 0.0 + SN_fSiO2D (1) = 0.0 + SN_fMgO (1) = 0.0 + SN_fFeS (1) = loc_fFeS + SN_fAl2O3 (1) = 0.0 + SN_freforg (1) = loc_freforg + SN_fvolorg (1) = loc_fvolorg + SN_fH2Oice (1) = loc_fH2Oice + SN_r0SiM (:,1) = 0.0 + SN_r0FeM (:,1) = loc_r0FeM (:) + SN_r0Mg2SiO4 (:,1) = loc_r0Mg2SiO4 (:) + SN_r0MgSiO3 (:,1) = loc_r0MgSiO3 (:) + SN_r0Fe3O4 (:,1) = 0.0 + SN_r0AC (:,1) = 0.0 + SN_r0SiO2D (:,1) = 0.0 + SN_r0MgO (:,1) = 0.0 + SN_r0FeS (:,1) = loc_r0FeS (:) + SN_r0Al2O3 (:,1) = 0.0 + SN_r0reforg (:,1) = loc_r0reforg (:) + SN_r0volorg (:,1) = loc_r0volorg (:) + SN_r0H2Oice (:,1) = loc_r0H2Oice (:) + SN_kpSiM (:,1) = 0.0 + SN_kpFeM (:,1) = loc_kpFeM (:) + SN_kpMg2SiO4 (:,1) = loc_kpMg2SiO4 (:) + SN_kpMgSiO3 (:,1) = loc_kpMgSiO3 (:) + SN_kpFe3O4 (:,1) = 0.0 + SN_kpAC (:,1) = 0.0 + SN_kpSiO2D (:,1) = 0.0 + SN_kpMgO (:,1) = 0.0 + SN_kpFeS (:,1) = loc_kpFeS (:) + SN_kpAl2O3 (:,1) = 0.0 + SN_kpreforg (:,1) = loc_kpreforg (:) + SN_kpvolorg (:,1) = loc_kpvolorg (:) + SN_kpH2Oice (:,1) = loc_kpH2Oice (:) + + SN_fSiM (2) = C30_fSiM + SN_fFeM (2) = C30_fFeM + SN_fMg2SiO4 (2) = C30_fMg2SiO4 + SN_fMgSiO3 (2) = C30_fMgSiO3 + SN_fFe3O4 (2) = 0.0 + SN_fAC (2) = C30_fAC + SN_fSiO2D (2) = C30_fSiO2D + SN_fMgO (2) = C30_fMgO + SN_fFeS (2) = C30_fFeS + SN_fAl2O3 (2) = C30_fAl2O3 + SN_freforg (2) = 0.0 + SN_fvolorg (2) = 0.0 + SN_fH2Oice (2) = 0.0 + SN_r0SiM (:,2) = C30_r0SiM (:) + SN_r0FeM (:,2) = C30_r0FeM (:) + SN_r0Mg2SiO4 (:,2) = C30_r0Mg2SiO4 (:) + SN_r0MgSiO3 (:,2) = C30_r0MgSiO3 (:) + SN_r0Fe3O4 (:,2) = 0.0 + SN_r0AC (:,2) = C30_r0AC (:) + SN_r0SiO2D (:,2) = C30_r0SiO2D (:) + SN_r0MgO (:,2) = C30_r0MgO (:) + SN_r0FeS (:,2) = C30_r0FeS (:) + SN_r0Al2O3 (:,2) = C30_r0Al2O3 (:) + SN_r0reforg (:,2) = 0.0 + SN_r0volorg (:,2) = 0.0 + SN_r0H2Oice (:,2) = 0.0 + SN_kpSiM (:,2) = C30_kpSiM (:) + SN_kpFeM (:,2) = C30_kpFeM (:) + SN_kpMg2SiO4 (:,2) = C30_kpMg2SiO4 (:) + SN_kpMgSiO3 (:,2) = C30_kpMgSiO3 (:) + SN_kpFe3O4 (:,2) = 0.0 + SN_kpAC (:,2) = C30_kpAC (:) + SN_kpSiO2D (:,2) = C30_kpSiO2D (:) + SN_kpMgO (:,2) = C30_kpMgO (:) + SN_kpFeS (:,2) = C30_kpFeS (:) + SN_kpAl2O3 (:,2) = C30_kpAl2O3 (:) + SN_kpreforg (:,2) = 0.0 + SN_kpvolorg (:,2) = 0.0 + SN_kpH2Oice (:,2) = 0.0 + + SN_fSiM (3) = 0.0 + SN_fFeM (3) = F13_fFeM + SN_fMg2SiO4 (3) = F13_fMg2SiO4 + SN_fMgSiO3 (3) = F13_fMgSiO3 + SN_fFe3O4 (3) = F13_fFe3O4 + SN_fAC (3) = F13_fAC + SN_fSiO2D (3) = F13_fSiO2D + SN_fMgO (3) = 0.0 + SN_fFeS (3) = 0.0 + SN_fAl2O3 (3) = F13_fAl2O3 + SN_freforg (3) = 0.0 + SN_fvolorg (3) = 0.0 + SN_fH2Oice (3) = 0.0 + SN_r0SiM (:,3) = 0.0 + SN_r0FeM (:,3) = F13_r0FeM (:) + SN_r0Mg2SiO4 (:,3) = F13_r0Mg2SiO4 (:) + SN_r0MgSiO3 (:,3) = F13_r0MgSiO3 (:) + SN_r0Fe3O4 (:,3) = F13_r0Fe3O4 (:) + SN_r0AC (:,3) = F13_r0AC (:) + SN_r0SiO2D (:,3) = F13_r0SiO2D (:) + SN_r0MgO (:,3) = 0.0 + SN_r0FeS (:,3) = 0.0 + SN_r0Al2O3 (:,3) = F13_r0Al2O3 (:) + SN_r0reforg (:,3) = 0.0 + SN_r0volorg (:,3) = 0.0 + SN_r0H2Oice (:,3) = 0.0 + SN_kpSiM (:,3) = 0.0 + SN_kpFeM (:,3) = F13_kpFeM (:) + SN_kpMg2SiO4 (:,3) = F13_kpMg2SiO4 (:) + SN_kpMgSiO3 (:,3) = F13_kpMgSiO3 (:) + SN_kpFe3O4 (:,3) = F13_kpFe3O4 (:) + SN_kpAC (:,3) = F13_kpAC (:) + SN_kpSiO2D (:,3) = F13_kpSiO2D (:) + SN_kpMgO (:,3) = 0.0 + SN_kpFeS (:,3) = 0.0 + SN_kpAl2O3 (:,3) = F13_kpAl2O3 (:) + SN_kpreforg (:,3) = 0.0 + SN_kpvolorg (:,3) = 0.0 + SN_kpH2Oice (:,3) = 0.0 + + !! calculate size increment + +!! write(*,*) 'SiM' + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, SiM , SN_metal, SN_fSiM , SN_r0SiM + & , sSiM , sgSiM , alSiM + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpSiM + & ) +!! write(*,*) 'FeM' + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, FeM , SN_metal, SN_fFeM , SN_r0FeM + & , sFeM , sgFeM , alFeM + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpFeM + & ) +!! write(*,*) 'Mg2SiO4' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , SiM, metal_SN1, metal_SN2 - & , SN1_fSiM - & , SN1_r0SiM, SN1_a0SiM, SN1_v0SiM - & , SN1_N, SN1_RSiM - & , SN2_fSiM - & , SN2_r0SiM, SN2_a0SiM, SN2_v0SiM - & , SN2_N, SN2_RSiM - & , FSN1_SiM, FSN2_SiM + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, Mg2SiO4 , SN_metal, SN_fMg2SiO4 , SN_r0Mg2SiO4 + & , sMg2SiO4 , sgMg2SiO4 , alMg2SiO4 + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpMg2SiO4 & ) +!! write(*,*) 'MgSiO3' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , FeM, metal_SN1, metal_SN2 - & , SN1_fFeM - & , SN1_r0FeM, SN1_a0FeM, SN1_v0FeM - & , SN1_N, SN1_RFeM - & , SN2_fFeM - & , SN2_r0FeM, SN2_a0FeM, SN2_v0FeM - & , SN2_N, SN2_RFeM - & , FSN1_FeM, FSN2_FeM + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, MgSiO3 , SN_metal, SN_fMgSiO3 , SN_r0MgSiO3 + & , sMgSiO3 , sgMgSiO3 , alMgSiO3 + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpMgSiO3 & ) +!! write(*,*) 'Fe3O4' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , Mg2SiO4, metal_SN1, metal_SN2 - & , SN1_fMg2SiO4 - & , SN1_r0Mg2SiO4, SN1_a0Mg2SiO4, SN1_v0Mg2SiO4 - & , SN1_N, SN1_RMg2SiO4 - & , SN2_fMg2SiO4 - & , SN2_r0Mg2SiO4, SN2_a0Mg2SiO4, SN2_v0Mg2SiO4 - & , SN2_N, SN2_RMg2SiO4 - & , FSN1_Mg2SiO4, FSN2_Mg2SiO4 + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, Fe3O4 , SN_metal, SN_fFe3O4 , SN_r0Fe3O4 + & , sFe3O4 , sgFe3O4 , alFe3O4 + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpFe3O4 & ) +!! write(*,*) 'AC' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , MgSiO3, metal_SN1, metal_SN2 - & , SN1_fMgSiO3 - & , SN1_r0MgSiO3, SN1_a0MgSiO3, SN1_v0MgSiO3 - & , SN1_N, SN1_RMgSiO3 - & , SN2_fMgSiO3 - & , SN2_r0MgSiO3, SN2_a0MgSiO3, SN2_v0MgSiO3 - & , SN2_N, SN2_RMgSiO3 - & , FSN1_MgSiO3, FSN2_MgSiO3 + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, AC , SN_metal, SN_fAC , SN_r0AC + & , sAC , sgAC , alAC + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpAC & ) +!! write(*,*) 'SiO2D' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , Fe3O4, metal_SN1, metal_SN2 - & , SN1_fFe3O4 - & , SN1_r0Fe3O4, SN1_a0Fe3O4, SN1_v0Fe3O4 - & , SN1_N, SN1_RFe3O4 - & , SN2_fFe3O4 - & , SN2_r0Fe3O4, SN2_a0Fe3O4, SN2_v0Fe3O4 - & , SN2_N, SN2_RFe3O4 - & , FSN1_Fe3O4, FSN2_Fe3O4 + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, SiO2D , SN_metal, SN_fSiO2D , SN_r0SiO2D + & , sSiO2D , sgSiO2D , alSiO2D + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpSiO2D & ) +!! write(*,*) 'MgO' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , AC, metal_SN1, metal_SN2 - & , SN1_fAC - & , SN1_r0AC, SN1_a0AC, SN1_v0AC - & , SN1_N, SN1_RAC - & , SN2_fAC - & , SN2_r0AC, SN2_a0AC, SN2_v0AC - & , SN2_N, SN2_RAC - & , FSN1_AC, FSN2_AC + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, MgO , SN_metal, SN_fMgO , SN_r0MgO + & , sMgO , sgMgO , alMgO + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpMgO & ) +!! write(*,*) 'FeS' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , SiO2D, metal_SN1, metal_SN2 - & , SN1_fSiO2D - & , SN1_r0SiO2D, SN1_a0SiO2D, SN1_v0SiO2D - & , SN1_N, SN1_RSiO2D - & , SN2_fSiO2D - & , SN2_r0SiO2D, SN2_a0SiO2D, SN2_v0SiO2D - & , SN2_N, SN2_RSiO2D - & , FSN1_SiO2D, FSN2_SiO2D + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, FeS , SN_metal, SN_fFeS , SN_r0FeS + & , sFeS , sgFeS , alFeS + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpFeS & ) +!! write(*,*) 'Al2O3' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , MgO, metal_SN1, metal_SN2 - & , SN1_fMgO - & , SN1_r0MgO, SN1_a0MgO, SN1_v0MgO - & , SN1_N, SN1_RMgO - & , SN2_fMgO - & , SN2_r0MgO, SN2_a0MgO, SN2_v0MgO - & , SN2_N, SN2_RMgO - & , FSN1_MgO, FSN2_MgO + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, Al2O3 , SN_metal, SN_fAl2O3 , SN_r0Al2O3 + & , sAl2O3 , sgAl2O3 , alAl2O3 + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpAl2O3 & ) +!! write(*,*) 'reforg' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , FeS, metal_SN1, metal_SN2 - & , SN1_fFeS - & , SN1_r0FeS, SN1_a0FeS, SN1_v0FeS - & , SN1_N, SN1_RFeS - & , SN2_fFeS - & , SN2_r0FeS, SN2_a0FeS, SN2_v0FeS - & , SN2_N, SN2_RFeS - & , FSN1_FeS, FSN2_FeS + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, reforg , SN_metal, SN_freforg , SN_r0reforg + & , sreforg , sgreforg , alreforg + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpreforg & ) +!! write(*,*) 'volorg' call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , Al2O3, metal_SN1, metal_SN2 - & , SN1_fAl2O3 - & , SN1_r0Al2O3, SN1_a0Al2O3, SN1_v0Al2O3 - & , SN1_N, SN1_RAl2O3 - & , SN2_fAl2O3 - & , SN2_r0Al2O3, SN2_a0Al2O3, SN2_v0Al2O3 - & , SN2_N, SN2_RAl2O3 - & , FSN1_Al2O3, FSN2_Al2O3 + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, volorg , SN_metal, SN_fvolorg , SN_r0volorg + & , svolorg , sgvolorg , alvolorg + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpvolorg + & ) + +!! write(*,*) 'H2Oice' + call calc_grain_size_increment_species_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, H2Oice , SN_metal, SN_fH2Oice , SN_r0H2Oice + & , sH2Oice , sgH2Oice , alH2Oice + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpH2Oice & ) + do i = is+1, ie+1 + if ( itmask(i) ) then + + sgtot (i) = sgSiM (i) + & + sgFeM (i) + & + sgMg2SiO4 (i) + & + sgMgSiO3 (i) + & + sgFe3O4 (i) + & + sgAC (i) + & + sgSiO2D (i) + & + sgMgO (i) + & + sgFeS (i) + & + sgAl2O3 (i) + & + sgreforg (i) + & + sgvolorg (i) + & + sgH2Oice (i) + + altot(:,i) = alSiM (:,i) + & + alFeM (:,i) + & + alMg2SiO4 (:,i) + & + alMgSiO3 (:,i) + & + alFe3O4 (:,i) + & + alAC (:,i) + & + alSiO2D (:,i) + & + alMgO (:,i) + & + alFeS (:,i) + & + alAl2O3 (:,i) + & + alreforg (:,i) + & + alvolorg (:,i) + & + alH2Oice (:,i) + + endif + enddo + return end @@ -248,112 +421,208 @@ subroutine calc_grain_size_increment_1d( !////////////// CALC_GRAIN_SIZE_INCREMENT_SPECIES_1D \\\\\\\\\\\\\\\\\\ subroutine calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , gr, metal_SN1, metal_SN2 - & , SN1_fgr - & , SN1_r0gr, SN1_a0gr, SN1_v0gr - & , SN1_N, SN1_Rgr - & , SN2_fgr - & , SN2_r0gr, SN2_a0gr, SN2_v0gr - & , SN2_N, SN2_Rgr - & , FSN1_gr, FSN2_gr + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, dsp, SN_metal, SN_fsp, SN_r0sp + & , ssp, sgsp, alsp + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kp0sp & ) implicit NONE ! input + integer in, jn, kn, is, ie, j, k logical itmask(in) integer igrgr - integer in, jn, kn, is, ie, j, k - R_PREC gr(in,jn,kn) - R_PREC metal_SN1(in,jn,kn), metal_SN2(in,jn,kn) - integer SN1_N(3) - real*8 SN1_fgr, SN1_r0gr, SN1_a0gr, SN1_v0gr, SN1_Rgr(SN1_N(3)) - integer SN2_N(3) - real*8 SN2_fgr, SN2_r0gr, SN2_a0gr, SN2_v0gr, SN2_Rgr(SN2_N(3)) + integer iSN, nSN, nSNmax + parameter (nSNmax = 10) + real*8 dom + R_PREC d(in,jn,kn) + R_PREC dsp(in,jn,kn), SN_metal(in, nSNmax) +! table + real*8 SN_fsp(nSNmax), SN_r0sp(3,nSNmax) + real*8 ssp +! opacity table + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 SN_kp0sp(gr_Size,nSNmax) ! output - real*8 FSN1_gr(in), FSN2_gr(in) + real*8 sgsp(in), alsp(gr_N(2),in) ! local integer i real*8 coef0, coef1, coef2, coef3 - real*8 dr - real*8 d_SN1, n_SN1 - real*8 d_SN2, n_SN2 - real*8 dRgr, dRgr2, dRgr3 - real*8 pi - parameter (pi = 3.14159265358979323846d0) - real*8 a2r, m2r - parameter (a2r = 4.d0 * pi) - parameter (m2r = 4.d0 * pi / 3.d0) + real*8 dsp0, SN_sgsp, SN_kpsp + real*8 SN_dsp0(nSNmax), SN_nsp0(nSNmax) + real*8 drsp(in) + real*8 pi, mh + parameter (pi = pi_val) + parameter (mh = mass_h) +! debug + real*8 SN_dsp(nSNmax), SN_msp(nSNmax), dsp1 + integer iTd, iTd0 + +! write(*,*) +! & SN_r0sp(1,1) +! & , SN_r0sp(2,1) +! & , SN_r0sp(3,1) +! & , SN_r0sp(4,1) +! do iTd = 1, gr_N(2) +! iTd0 = (iTd-1)*gr_N(1) +! write(*,*) gr_Td(iTd) +! & , SN_kp0sp(iTd0+1,1) +! & , SN_kp0sp(iTd0+2,1) +! & , SN_kp0sp(iTd0+3,1) +! & , SN_kp0sp(iTd0+4,1) +! enddo do i = is+1, ie+1 if ( itmask(i) ) then - if(igrgr .eq. 0) then + if( dsp(i,j,k) .gt. 1.d-15*d(i,j,k) ) then - FSN1_gr(i) = 0.d0 - FSN2_gr(i) = 0.d0 + do iSN = 1, nSN + if(SN_fsp(iSN) .gt. 0.d0) then + SN_dsp0(iSN) = SN_fsp(iSN) * SN_metal(i, iSN) +!! write(*,*) iSN, SN_fsp(iSN), +!! & SN_metal(i, iSN) + endif + enddo - else + if(igrgr .eq. 0) then + + drsp(i) = 0.d0 - if( SN1_fgr .gt. 0.d0) then - d_SN1 = SN1_fgr * metal_SN1(i,j,k) - n_SN1 = d_SN1 / SN1_v0gr - else - d_SN1 = 0.d0 - n_SN1 = 0.d0 - endif - if( SN2_fgr .gt. 0.d0) then - d_SN2 = SN2_fgr * metal_SN2(i,j,k) - n_SN2 = d_SN2 / SN2_v0gr else - d_SN2 = 0.d0 - n_SN2 = 0.d0 - endif + +!!! TEST !!!!!! TEST !!!!!! TEST !!!!!! TEST !!!!!! TEST !!!!!! TEST !!! +!!! dsp(i,j,k) = 3.d0 * dsp(i,j,k) +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +! calculate grain size increment from the conservation of mass + + coef0 = 0.d0 + coef1 = 0.d0 + coef2 = 0.d0 + coef3 = 0.d0 + do iSN = 1, nSN + if(SN_fsp(iSN) .gt. 0.d0) then + SN_nsp0(iSN) = SN_dsp0(iSN) / SN_r0sp(3,iSN) + coef0 = coef0 + SN_dsp0(iSN) + coef1 = coef1 + 3.d0 * SN_nsp0(iSN) * SN_r0sp(2,iSN) + coef2 = coef2 + 3.d0 * SN_nsp0(iSN) * SN_r0sp(1,iSN) + coef3 = coef3 + SN_nsp0(iSN) + endif + enddo +!! write(*,*) coef0, dsp(i,j,k) + coef0 = coef0 - dsp(i,j,k) +!! write(*,*) coef0, coef1, coef2, coef3 + + coef0 = coef0 / coef3 + coef1 = coef1 / coef3 + coef2 = coef2 / coef3 - if ( (d_SN1 + d_SN2) .gt. 1.e-20 ) then - coef0 = d_SN1 + d_SN2 - gr(i,j,k) - coef1 = n_SN1 * SN1_a0gr - & + n_SN2 * SN2_a0gr - coef2 =(n_SN1 * SN1_r0gr - & + n_SN2 * SN2_r0gr - & ) * a2r - coef3 =(n_SN1 + n_SN2) * m2r - call solve_cubic_equation( - & coef2/coef3, coef1/coef3, coef0/coef3, dr) - dRgr = min(max(dr, 0.d0), SN1_Rgr(SN1_N(3))) - else - dRgr = 0.d0 + call solve_cubic_equation(coef2, coef1, coef0, drsp(i)) +!! write(*,*) coef0, coef1, coef2, coef3, drsp(i) + drsp(i) = max(drsp(i), 0.d0) + endif - dRgr2 = dRgr * dRgr - dRgr3 = dRgr2 * dRgr - if (SN1_v0gr .gt. 0.d0) then - FSN1_gr(i) = log10( - & ( SN1_v0gr - & + SN1_a0gr*dRgr - & + a2r*SN1_r0gr*dRgr2 - & + m2r *dRgr3 - & ) / SN1_v0gr ) - else - FSN1_gr(i) = 0.d0 - endif - if (SN2_v0gr .gt. 0.d0) then - FSN2_gr(i) = log10( - & ( SN2_v0gr - & + SN2_a0gr*dRgr - & + a2r*SN2_r0gr*dRgr2 - & + m2r *dRgr3 - & ) / SN2_v0gr ) - else - FSN2_gr(i) = 0.d0 - endif +! calculate number density (code_density / g) + + do iSN = 1, nSN + if(SN_fsp(iSN) .gt. 0.d0) then + SN_nsp0(iSN) = SN_dsp0(iSN) + & / (4.d0*pi/3.d0 * ssp * SN_r0sp(3,iSN)) +! if(iSN.eq.1) +! & write(*,*) 'aa', SN_dsp0(iSN), dsp(i,j,k) +! & , (4.d0*pi/3.d0 * ssp * SN_r0sp(3,iSN)) +! & , SN_nsp0(iSN) + else + SN_nsp0(iSN) = 0.d0 + endif + enddo + +! calculate geometrical cross-section per unit gas mass + sgsp(i) = 0.d0 + do iSN = 1, nSN + if( SN_fsp(iSN) .gt. 0.d0) then + SN_sgsp = pi * + & ( SN_r0sp(2,iSN) + & + 2.d0 * SN_r0sp(1,iSN) * drsp(i) + & + drsp(i)**2 + & ) + else + SN_sgsp = 0.d0 + endif + sgsp(i) = sgsp(i) + SN_nsp0(iSN) * SN_sgsp +!! if(iSN.eq.1) +!! & write(*,*) dsp(i,j,k)/d(i,j,k) +!! & , SN_dsp0(iSN)/d(i,j,k) +!! & , ssp, SN_r0sp(3, iSN), SN_r0sp(2,iSN) +!! & , drsp(i), sgsp(i)/d(i,j,k) + enddo + sgsp(i) = sgsp(i) / d(i,j,k) + +! calculate optical cross-section per unit gas mass + do iTd = 1, gr_N(2) + iTd0 = (iTd-1)*gr_N(1) + alsp(iTd,i) = 0.d0 + do iSN = 1, nSN + if( SN_fsp(iSN) .gt. 0.d0) then + SN_kpsp = 4.d0*pi/3.d0 * ssp * + & ( SN_kp0sp(iTd0+4,iSN) + & + 3.d0 * SN_kp0sp(iTd0+3,iSN) * drsp(i) + & + 3.d0 * SN_kp0sp(iTd0+2,iSN) * drsp(i)**2 + & + SN_kp0sp(iTd0+1,iSN) * drsp(i)**3 + & ) + else + SN_kpsp = 0.d0 + endif + alsp(iTd,i) = alsp(iTd,i) + SN_nsp0(iSN) * SN_kpsp +! if(iSN.eq.1) +! & write(*,*) gr_Td(iTd) +! & , SN_dsp0(iSN)/d(i,j,k) +! & , (4.d0*pi/3.d0 * ssp * SN_kp0sp(iTd0+4,iSN)) +! & / (4.d0*pi/3.d0 * ssp * SN_r0sp(3,iSN)) + enddo + alsp(iTd,i) = alsp(iTd,i) / d(i,j,k) + enddo + +! decompose grain mass density for each SN model !!!!!!!!!!!!!!!!!!!!!!! +! dsp0 = 0.d0 +! dsp1 = 0.d0 +! do iSN = 1, nSN +! dsp0 = dsp0 + SN_dsp0(iSN) +! if( SN_fsp(iSN) .gt. 0.d0) then +! SN_dsp(iSN) = 4.d0*pi/3.d0 * ssp * ( +! & SN_nsp0(iSN) * SN_r0sp(3,iSN) +! & + 3.d0 * SN_nsp0(iSN) * SN_r0sp(2,iSN) * drsp(i) +! & + 3.d0 * SN_nsp0(iSN) * SN_r0sp(1,iSN) * drsp(i)**2 +! & + SN_nsp0(iSN) * drsp(i)**3 +! & ) +! SN_msp(iSN) = 4.d0*pi/3.d0 * ssp * ( +! & SN_r0sp(3,iSN) +! & + 3.d0 * SN_r0sp(2,iSN) * drsp(i) +! & + 3.d0 * SN_r0sp(1,iSN) * drsp(i)**2 +! & + drsp(i)**3 +! & ) +!! if(iSN.eq.2) +!! & write(*,*) iSN, (SN_dsp(iSN)/SN_msp(iSN))/SN_nsp0(iSN) +! dsp1 = dsp1 + SN_dsp(iSN) +! endif +! enddo +! write(*,*) drsp(i), dsp1/dsp(i,j,k) - endif + else + + sgsp (i) = tiny8 + alsp(:,i) = tiny8 endif + + + endif ! itmask enddo return @@ -378,19 +647,19 @@ subroutine solve_cubic_equation(a, b, c, root) real*8 th real*8 s,t real*8 pi - parameter (pi = 3.14159265358979323846d0) + parameter (pi = pi_val) q = (a*a - 3.d0*b)/9.d0 r = (2.d0*a*a*a - 9.d0*a*b + 27.d0*c)/54.d0 m = r*r - q*q*q if (m .lt. 0.d0) then !! three real roots - write(*,*) "something's wrong" - stop th = acos( r / sqrt(q*q*q) ) root1 = -(2.d0*sqrt(q)*cos( th /3.d0))-a/3.d0 root2 = -(2.d0*sqrt(q)*cos((th+2.d0*pi)/3.d0))-a/3.d0 root3 = -(2.d0*sqrt(q)*cos((th-2.d0*pi)/3.d0))-a/3.d0 + write(*,*) "three real roots", root1, root2, root3 + stop else !! one real root if(r .gt. 0.d0) then s = -( r+sqrt(m))**(1.d0/3.d0) diff --git a/src/clib/calc_rates_dust.c b/src/clib/calc_rates_dust.c new file mode 100644 index 00000000..eba78150 --- /dev/null +++ b/src/clib/calc_rates_dust.c @@ -0,0 +1,180 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_loc(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); + + +int calc_rates_dust(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units) +{ + + double co_length_units, co_density_units; + if (my_units->comoving_coordinates == TRUE) { + co_length_units = my_units->length_units; + co_density_units = my_units->density_units; + } + else { + co_length_units = my_units->length_units * + my_units->a_value * my_units->a_units; + co_density_units = my_units->density_units / + POW(my_units->a_value * my_units->a_units, 3); + } + + int ispecies = my_chemistry->primordial_chemistry; + int igammah = my_chemistry->photoelectric_heating; + int idust = my_chemistry->h2_on_dust; + int idustall = my_chemistry->dust_chemistry; + int nratec = my_chemistry->NumberOfTemperatureBins; + double aye = my_units->a_value; + double temstart = my_chemistry->TemperatureStart; + double temend = my_chemistry->TemperatureEnd; + int casebrates = my_chemistry->CaseBRecombination; + int threebody = my_chemistry->three_body_rate; + double uxyz = co_length_units; + double uaye = my_units->a_units; + double urho = co_density_units; + double utim = my_units->time_units; + + int i,j,idt; + double logttt, ttt, tev, logtev, + xx, dum, tbase1, xbase1, kunit, coolunit, + dbase1, dlogtem, kunit_3bdy, cierate, + grain_coef, fgr, d_ttt, d_logttt, d_dlogtem, + ttt2, ttt300, d_ttt2, tk9, lambdaHI, lambdaHeII, + lambdaHeIII, grbeta; + double tm, HDLR, HDLV, lt, t3, lt3; + int anydust; +// +// Set flag for dust-related options +// + anydust = (idust > 0) || (idustall > 0); +// +// +// Get conversion units +// +// t/x/dbase1 is the number (z dependant) that converts from the +// dimensionless code units to physical units. Also, in the +// code aye = 1 at z=zinit, so to convert the usual a (=1 at z=0) +// to a~ (written in the code as aye), we use a = a~*[a] +// + tbase1 = utim; + xbase1 = uxyz/(aye*uaye); // uxyz is [x]*a + dbase1 = urho*pow(aye*uaye, 3);// urho is [dens]/a^3 +// +// 1) Set the dimensions of the (non-radiative) rate coefficients. +// Note that we have included the units that convert density to +// number density, so the rate equations should look like +// (in dimensionless units, hence the primes): +// +// d(d0~)/dt~ = k~ * d1~ * d2~ / a~^3 +// +// where k~ is the dimenionless rate coefficients and d0-2~ are three +// dimensionless densities (i.e. d = [dens]*d~) and a~ is the +// dimensionless expansion coefficient (see above). +// +// rate eqn : delta(n0) = k * n1 * n2 * dt / a^3 +// rate eqn units : [dens]/mh = k * [dens]/mh * [dens]/mh * [time] / [a]^3 +// rate eqn dimless: delta(n0~) = k~ * n1~ * n2~ * dt~ / a~^3 +// so: k = [k] * k~ where [k] = ( [a]^3 * mh ) / ( [dens] * [time] ) (~) +// reminder: the number densities here are normalized with [dens] which +// is not a constant (it has a factor a^3), so the number +// densities must be converted from comoving to proper. +// + kunit = (pow(uaye, 3) * mh) / (dbase1 * tbase1); + kunit_3bdy = kunit * (pow(uaye, 3) * mh) / dbase1; +// +// 2) Set the dimension of the cooling coefficients (including constants) +// (this equation has a rho because e is the specifi//energy, not +// energy/unit volume). +// delta(e) = L * n1 * n2 * dt / dens / a^3 +// [e] = L * [dens]/mh * [dens]/mh * [time] / [dens] / [a]^3 +// delta(e~) = L~ * n1~ * n2~ * dt~ / dens~ / a~^3 [~] +// so L = [L] * L~ where [L] = [e] * mh**2 * [a]^3 / ([dens] * [time]) [~] +// but [e] = ([a]*[x])**2 / [time]**2 and ([a] = 1 / (1 + zri) ) +// [L] = ([a]**5 * [x]**2 * mh**2) / ([dens] * [time]**3) +// + coolunit = (pow(uaye, 5) * pow(xbase1, 2) * pow(mh, 2)) / (pow(tbase1, 3) * dbase1); +// +// Note: some of the coffiecients have only one power of n. These +// do not have the /a^3 factor, also they have units +// [L1] = ([a]**2 * [x]**2 * mh) / [time]**3 +// = [L] * [dens] * [a]**3 / mh +// This is done through the dom variable in cool.src +// (some have three powers of n and they are different by the +// reciprocal of the above factor multiplying [L]). +// +// 3) the units for the radiative rate coefficients is just 1/[time] +// +// 4) Energy transfer from gas to dust grains, following equation 2.15 +// of Hollenbach & McKee (1989). +// Normalize to the HM89 dust to gas ratio. + fgr = 0.009387; + grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; +// +// Compute log spacing in temperature +// + ttt = temstart; + logttt = log(ttt); + dlogtem= (log(temend) - log(temstart))/(double)(nratec-1); +// +// Compute log spacing in dust temperature +// +// d_ttt = dtemstart; +// d_logttt = log(d_ttt); +// d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); + + if (ispecies == 0) + return SUCCESS; + +// printf("%13.5e %13.5e %13.5e\n" +// , tbase1 +// , xbase1 +// , dbase1 +// ); +// +// Initialize constants to tiny +// + int ifunc; + int NTd, Nfd, Nmom; + double Td0, fd0; + double dTd; + int iTd, ifd, itab; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->gr_N = malloc(2 * sizeof(int)); + my_rates->gr_Td = malloc(NTd * Nmom * sizeof(double)); + + my_rates->gr_Size = NTd * Nmom; + my_rates->gr_N[0] = Nmom; + my_rates->gr_N[1] = NTd; + my_rates->gr_dT = dTd; + for(iTd = 0; iTd < NTd; iTd++) + my_rates->gr_Td[iTd] = Td0 + (double)iTd * dTd; + + ifunc = calc_rates_dust_loc(my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C30(my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F13(my_chemistry, my_rates, kunit, coolunit); + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_C13.c b/src/clib/calc_rates_dust_C13.c new file mode 100644 index 00000000..e1989184 --- /dev/null +++ b/src/clib/calc_rates_dust_C13.c @@ -0,0 +1,416 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_C13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->C13_r0SiM = malloc(3 * sizeof(double)); + my_chemistry->C13_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->C13_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->C13_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->C13_r0AC = malloc(3 * sizeof(double)); + my_chemistry->C13_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->C13_r0MgO = malloc(3 * sizeof(double)); + my_chemistry->C13_r0FeS = malloc(3 * sizeof(double)); + + my_chemistry->C13_XC = 2.65314e-01; + my_chemistry->C13_XO = 3.00982e-01; + my_chemistry->C13_XMg = 3.06651e-02; + my_chemistry->C13_XAl = 2.47296e-04; + my_chemistry->C13_XSi = 6.38319e-02; + my_chemistry->C13_XS = 3.40910e-02; + my_chemistry->C13_XFe = 9.62448e-02; + + my_chemistry->C13_fC = 2.16731e-01; + my_chemistry->C13_fO = 2.99231e-01; + my_chemistry->C13_fMg = 3.03586e-02; + my_chemistry->C13_fAl = 2.47296e-04; + my_chemistry->C13_fSi = 4.59041e-02; + my_chemistry->C13_fS = 3.40903e-02; + my_chemistry->C13_fFe = 7.22586e-02; + + my_chemistry->C13_fSiM = 1.65746e-02; + my_chemistry->C13_fFeM = 2.39849e-02; + my_chemistry->C13_fMg2SiO4 = 8.69522e-04; + my_chemistry->C13_fMgSiO3 = 2.87802e-06; + my_chemistry->C13_fAC = 4.85826e-02; + my_chemistry->C13_fSiO2D = 2.52534e-03; + my_chemistry->C13_fMgO = 1.28672e-05; + my_chemistry->C13_fFeS = 2.09730e-06; + + my_chemistry->C13_r0SiM [0] = 1.68557e-06; + my_chemistry->C13_r0FeM [0] = 4.62542e-06; + my_chemistry->C13_r0Mg2SiO4 [0] = 1.82163e-06; + my_chemistry->C13_r0MgSiO3 [0] = 7.26303e-07; + my_chemistry->C13_r0AC [0] = 4.82296e-06; + my_chemistry->C13_r0SiO2D [0] = 1.33530e-06; + my_chemistry->C13_r0MgO [0] = 1.59029e-06; + my_chemistry->C13_r0FeS [0] = 6.16010e-07; + + my_chemistry->C13_r0SiM [1] = 9.75226e-12; + my_chemistry->C13_r0FeM [1] = 3.82292e-11; + my_chemistry->C13_r0Mg2SiO4 [1] = 5.83823e-12; + my_chemistry->C13_r0MgSiO3 [1] = 7.49856e-13; + my_chemistry->C13_r0AC [1] = 3.91353e-11; + my_chemistry->C13_r0SiO2D [1] = 5.91862e-12; + my_chemistry->C13_r0MgO [1] = 7.21459e-12; + my_chemistry->C13_r0FeS [1] = 4.56500e-13; + + my_chemistry->C13_r0SiM [2] = 1.74046e-16; + my_chemistry->C13_r0FeM [2] = 4.68445e-16; + my_chemistry->C13_r0Mg2SiO4 [2] = 3.61356e-17; + my_chemistry->C13_r0MgSiO3 [2] = 1.57511e-18; + my_chemistry->C13_r0AC [2] = 5.15140e-16; + my_chemistry->C13_r0SiO2D [2] = 5.31739e-17; + my_chemistry->C13_r0MgO [2] = 4.84120e-17; + my_chemistry->C13_r0FeS [2] = 4.16699e-19; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->C13_kpSiM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpMgO = malloc(NTd * Nmom * sizeof(double)); + my_rates->C13_kpFeS = malloc(NTd * Nmom * sizeof(double)); + + double C13_kpSiM[] = + { 1.54619e-01, 2.60128e-07, 1.49475e-12, 2.65148e-17, + 1.94656e-01, 3.27554e-07, 1.88361e-12, 3.34351e-17, + 2.45059e-01, 4.12439e-07, 2.37316e-12, 4.21472e-17, + 3.08513e-01, 5.19301e-07, 2.98947e-12, 5.31150e-17, + 3.88404e-01, 6.53894e-07, 3.76675e-12, 6.69643e-17, + 4.88982e-01, 8.23350e-07, 4.74559e-12, 8.44087e-17, + 6.15605e-01, 1.03673e-06, 5.97899e-12, 1.06403e-16, + 7.75006e-01, 1.30539e-06, 7.53301e-12, 1.34131e-16, + 9.75366e-01, 1.64315e-06, 9.48791e-12, 1.69031e-16, + 1.22493e+00, 2.06392e-06, 1.19246e-11, 2.12553e-16, + 1.52116e+00, 2.56344e-06, 1.48192e-11, 2.64285e-16, + 1.83681e+00, 3.09586e-06, 1.79072e-11, 3.19511e-16, + 2.15662e+00, 3.63549e-06, 2.10413e-11, 3.75635e-16, + 2.55502e+00, 4.30820e-06, 2.49580e-11, 4.45921e-16, + 3.22790e+00, 5.44497e-06, 3.15890e-11, 5.65115e-16, + 4.33126e+00, 7.30995e-06, 4.24882e-11, 7.61352e-16, + 5.81498e+00, 9.82030e-06, 5.72103e-11, 1.02723e-15, + 7.48294e+00, 1.26484e-05, 7.39233e-11, 1.33106e-15, + 9.21324e+00, 1.55973e-05, 9.16644e-11, 1.65851e-15, + 1.11943e+01, 1.90119e-05, 1.13021e-10, 2.06536e-15, + 1.39990e+01, 2.39150e-05, 1.45136e-10, 2.69938e-15, + 1.78867e+01, 3.08010e-05, 1.92146e-10, 3.65687e-15, + 2.17798e+01, 3.79266e-05, 2.45744e-10, 4.82338e-15, + 2.38104e+01, 4.23268e-05, 2.93339e-10, 6.06677e-15, + 2.31200e+01, 4.26489e-05, 3.30423e-10, 7.40538e-15, + 2.05061e+01, 3.98990e-05, 3.56330e-10, 8.76054e-15, + 1.74011e+01, 3.59849e-05, 3.69684e-10, 9.86673e-15, + 1.47227e+01, 3.22080e-05, 3.69774e-10, 1.04731e-14, + 1.27456e+01, 2.91368e-05, 3.59951e-10, 1.05598e-14, + 1.18944e+01, 2.82426e-05, 3.62521e-10, 1.07315e-14, + 1.43878e+01, 3.74123e-05, 4.87177e-10, 1.37994e-14, + 2.85377e+01, 9.23385e-05, 1.20077e-09, 3.00478e-14, + 7.93256e+01, 3.11569e-04, 3.91124e-09, 8.56317e-14, + 2.33021e+02, 9.78251e-04, 1.15601e-08, 2.28453e-13, + 6.42052e+02, 2.55294e-03, 2.77058e-08, 5.06000e-13 }; + + double C13_kpFeM[] = + { 5.88921e-03, 6.87770e-08, 1.06227e-12, 2.02349e-17, + 1.01153e-02, 1.15444e-07, 1.74157e-12, 3.24501e-17, + 1.53919e-02, 1.73359e-07, 2.57952e-12, 4.74426e-17, + 2.20096e-02, 2.45791e-07, 3.62468e-12, 6.61001e-17, + 3.50047e-02, 3.82752e-07, 5.51942e-12, 9.85221e-17, + 5.25286e-02, 5.65069e-07, 8.00632e-12, 1.40508e-16, + 7.91090e-02, 8.36026e-07, 1.16179e-11, 2.00078e-16, + 1.19191e-01, 1.23677e-06, 1.68430e-11, 2.84365e-16, + 1.79251e-01, 1.82633e-06, 2.43704e-11, 4.03226e-16, + 2.66584e-01, 2.66955e-06, 3.49349e-11, 5.66851e-16, + 3.94058e-01, 3.87941e-06, 4.97989e-11, 7.92464e-16, + 5.74681e-01, 5.56462e-06, 7.01108e-11, 1.09474e-15, + 8.20409e-01, 7.81996e-06, 9.68130e-11, 1.48491e-15, + 1.14378e+00, 1.07400e-05, 1.30804e-10, 1.97313e-15, + 1.55566e+00, 1.44006e-05, 1.72756e-10, 2.56649e-15, + 2.06561e+00, 1.88620e-05, 2.23158e-10, 3.26978e-15, + 2.68069e+00, 2.41572e-05, 2.82187e-10, 4.08370e-15, + 3.40683e+00, 3.03006e-05, 3.49792e-10, 5.00618e-15, + 4.25797e+00, 3.73606e-05, 4.26499e-10, 6.04358e-15, + 5.27551e+00, 4.56092e-05, 5.14976e-10, 7.23179e-15, + 6.55438e+00, 5.57066e-05, 6.21908e-10, 8.66078e-15, + 8.27812e+00, 6.89310e-05, 7.60263e-10, 1.05052e-14, + 1.07753e+01, 8.75306e-05, 9.52770e-10, 1.30714e-14, + 1.46156e+01, 1.15279e-04, 1.23703e-09, 1.68635e-14, + 2.07765e+01, 1.58349e-04, 1.67242e-09, 2.26556e-14, + 3.09403e+01, 2.26776e-04, 2.35074e-09, 3.15878e-14, + 4.80249e+01, 3.37152e-04, 3.41710e-09, 4.53799e-14, + 7.70965e+01, 5.17359e-04, 5.10858e-09, 6.67630e-14, + 1.26831e+02, 8.14201e-04, 7.81618e-09, 1.00160e-13, + 2.11638e+02, 1.30438e-03, 1.21704e-08, 1.52564e-13, + 3.54644e+02, 2.11006e-03, 1.91598e-08, 2.34688e-13, + 5.91556e+02, 3.41851e-03, 3.02724e-08, 3.62228e-13, + 9.74370e+02, 5.49677e-03, 4.75739e-08, 5.56235e-13, + 1.56930e+03, 8.65788e-03, 7.33192e-08, 8.38100e-13, + 2.44406e+03, 1.31389e-02, 1.08763e-07, 1.21599e-12 }; + + double C13_kpMg2SiO4[] = + { 1.05240e-01, 1.91709e-07, 6.14415e-13, 3.80291e-18, + 1.32588e-01, 2.41526e-07, 7.74078e-13, 4.79114e-18, + 1.67016e-01, 3.04243e-07, 9.75080e-13, 6.03524e-18, + 2.10360e-01, 3.83198e-07, 1.22813e-12, 7.60148e-18, + 2.71887e-01, 4.95279e-07, 1.58734e-12, 9.82485e-18, + 3.55694e-01, 6.47944e-07, 2.07663e-12, 1.28533e-17, + 4.84932e-01, 8.83369e-07, 2.83116e-12, 1.75235e-17, + 6.99767e-01, 1.27472e-06, 4.08543e-12, 2.52870e-17, + 1.05860e+00, 1.92838e-06, 6.18042e-12, 3.82543e-17, + 1.62902e+00, 2.96748e-06, 9.51075e-12, 5.88683e-17, + 2.54260e+00, 4.63171e-06, 1.48447e-11, 9.18851e-17, + 3.96490e+00, 7.22268e-06, 2.31492e-11, 1.43293e-16, + 6.10635e+00, 1.11237e-05, 3.56530e-11, 2.20699e-16, + 9.28776e+00, 1.69193e-05, 5.42303e-11, 3.35716e-16, + 1.39267e+01, 2.53704e-05, 8.13220e-11, 5.03475e-16, + 2.05388e+01, 3.74163e-05, 1.19943e-10, 7.42685e-16, + 3.00662e+01, 5.47749e-05, 1.75612e-10, 1.08767e-15, + 4.55134e+01, 8.29222e-05, 2.65919e-10, 1.64778e-15, + 7.47928e+01, 1.36281e-04, 4.37190e-10, 2.71088e-15, + 1.29641e+02, 2.36241e-04, 7.58090e-10, 4.70339e-15, + 2.14861e+02, 3.91558e-04, 1.25676e-09, 7.80036e-15, + 3.20074e+02, 5.83333e-04, 1.87266e-09, 1.16272e-14, + 4.29885e+02, 7.83522e-04, 2.51590e-09, 1.56273e-14, + 5.31008e+02, 9.67906e-04, 3.10866e-09, 1.93168e-14, + 5.99926e+02, 1.09359e-03, 3.51289e-09, 2.18342e-14, + 6.06790e+02, 1.10614e-03, 3.55349e-09, 2.20891e-14, + 5.43501e+02, 9.90793e-04, 3.18304e-09, 1.97873e-14, + 4.33743e+02, 7.90717e-04, 2.54035e-09, 1.57927e-14, + 3.13466e+02, 5.71463e-04, 1.83604e-09, 1.14151e-14, + 2.09115e+02, 3.81238e-04, 1.22500e-09, 7.61738e-15, + 1.31224e+02, 2.39260e-04, 7.69004e-10, 4.78403e-15, + 7.91470e+01, 1.44373e-04, 4.64502e-10, 2.89404e-15, + 4.74663e+01, 8.67304e-05, 2.80053e-10, 1.75354e-15, + 2.98668e+01, 5.48299e-05, 1.78713e-10, 1.13252e-15, + 2.08636e+01, 3.86952e-05, 1.28439e-10, 8.30592e-16 }; + + double C13_kpMgSiO3[] = + { 2.19890e-02, 1.59707e-08, 1.64886e-14, 3.46350e-20, + 3.90612e-02, 2.83703e-08, 2.92903e-14, 6.15261e-20, + 6.05539e-02, 4.39805e-08, 4.54068e-14, 9.53799e-20, + 8.76116e-02, 6.36326e-08, 6.56961e-14, 1.37999e-19, + 1.43288e-01, 1.04070e-07, 1.07445e-13, 2.25699e-19, + 2.19266e-01, 1.59254e-07, 1.64418e-13, 3.45380e-19, + 3.36256e-01, 2.44223e-07, 2.52144e-13, 5.29662e-19, + 5.14336e-01, 3.73564e-07, 3.85679e-13, 8.10191e-19, + 7.97216e-01, 5.79021e-07, 5.97800e-13, 1.25585e-18, + 1.25414e+00, 9.10886e-07, 9.40430e-13, 1.97579e-18, + 2.03450e+00, 1.47766e-06, 1.52560e-12, 3.20555e-18, + 3.34648e+00, 2.43056e-06, 2.50942e-12, 5.27367e-18, + 5.45894e+00, 3.96485e-06, 4.09354e-12, 8.60504e-18, + 8.82118e+00, 6.40687e-06, 6.61493e-12, 1.39111e-17, + 1.41825e+01, 1.03009e-05, 1.06356e-11, 2.23816e-17, + 2.28420e+01, 1.65903e-05, 1.71302e-11, 3.60870e-17, + 3.71180e+01, 2.69593e-05, 2.78383e-11, 5.87421e-17, + 6.14285e+01, 4.46166e-05, 4.60756e-11, 9.74574e-17, + 1.03848e+02, 7.54274e-05, 7.79023e-11, 1.65248e-16, + 1.75510e+02, 1.27478e-04, 1.31675e-10, 2.80026e-16, + 2.82066e+02, 2.04875e-04, 2.11635e-10, 4.50867e-16, + 4.14529e+02, 3.01090e-04, 3.11041e-10, 6.63478e-16, + 5.59986e+02, 4.06746e-04, 4.20208e-10, 8.97036e-16, + 7.11059e+02, 5.16484e-04, 5.33582e-10, 1.13854e-15, + 8.40851e+02, 6.10764e-04, 6.30953e-10, 1.34372e-15, + 8.95368e+02, 6.50365e-04, 6.71811e-10, 1.42700e-15, + 8.40461e+02, 6.10482e-04, 6.30563e-10, 1.33611e-15, + 6.96732e+02, 5.06082e-04, 5.22696e-10, 1.10542e-15, + 5.18234e+02, 3.76427e-04, 3.88766e-10, 8.21088e-16, + 3.52885e+02, 2.56323e-04, 2.64719e-10, 5.58648e-16, + 2.24228e+02, 1.62872e-04, 1.68207e-10, 3.54873e-16, + 1.35145e+02, 9.81654e-05, 1.01382e-10, 2.13970e-16, + 7.83182e+01, 5.68892e-05, 5.87587e-11, 1.24192e-16, + 4.41610e+01, 3.20799e-05, 3.31421e-11, 7.03026e-17, + 2.46026e+01, 1.78814e-05, 1.84973e-11, 3.95672e-17 }; + + double C13_kpAC[] = + { 3.27960e-01, 1.58173e-06, 1.28346e-11, 1.68940e-16, + 4.38754e-01, 2.11613e-06, 1.71717e-11, 2.26045e-16, + 5.78236e-01, 2.78890e-06, 2.26319e-11, 2.97935e-16, + 7.53833e-01, 3.63586e-06, 2.95057e-11, 3.88440e-16, + 1.04018e+00, 5.01714e-06, 4.07179e-11, 5.36095e-16, + 1.41744e+00, 6.83702e-06, 5.54910e-11, 7.30661e-16, + 1.95305e+00, 9.42082e-06, 7.64677e-11, 1.00698e-15, + 2.71551e+00, 1.30993e-05, 1.06337e-10, 1.40054e-15, + 3.79716e+00, 1.83183e-05, 1.48729e-10, 1.95931e-15, + 5.29823e+00, 2.55621e-05, 2.07584e-10, 2.73540e-15, + 7.37977e+00, 3.56090e-05, 2.89250e-10, 3.81296e-15, + 1.02196e+01, 4.93202e-05, 4.00773e-10, 5.28580e-15, + 1.40471e+01, 6.78071e-05, 5.51275e-10, 7.27585e-15, + 1.92118e+01, 9.27674e-05, 7.54736e-10, 9.97084e-15, + 2.61798e+01, 1.26469e-04, 1.02994e-09, 1.36251e-14, + 3.55647e+01, 1.71912e-04, 1.40197e-09, 1.85822e-14, + 4.82256e+01, 2.33320e-04, 1.90655e-09, 2.53388e-14, + 6.54391e+01, 3.17003e-04, 2.59771e-09, 3.46585e-14, + 8.90003e+01, 4.31918e-04, 3.55359e-09, 4.76706e-14, + 1.21150e+02, 5.89447e-04, 4.87725e-09, 6.59296e-14, + 1.64482e+02, 8.03274e-04, 6.70152e-09, 9.15912e-14, + 2.22238e+02, 1.09138e-03, 9.21653e-09, 1.27994e-13, + 2.99304e+02, 1.48143e-03, 1.27247e-08, 1.80612e-13, + 4.02975e+02, 2.01378e-03, 1.76517e-08, 2.56967e-13, + 5.41945e+02, 2.73383e-03, 2.44284e-08, 3.63965e-13, + 7.24087e+02, 3.67841e-03, 3.33149e-08, 5.04207e-13, + 9.57733e+02, 4.88178e-03, 4.44353e-08, 6.76055e-13, + 1.25789e+03, 6.40887e-03, 5.80974e-08, 8.78814e-13, + 1.65268e+03, 8.39077e-03, 7.51368e-08, 1.11835e-12, + 2.18798e+03, 1.10499e-02, 9.71231e-08, 1.40975e-12, + 2.93400e+03, 1.47364e-02, 1.26617e-07, 1.77953e-12, + 3.99924e+03, 2.00041e-02, 1.67709e-07, 2.27029e-12, + 5.55224e+03, 2.77223e-02, 2.26777e-07, 2.94699e-12, + 7.83754e+03, 3.91330e-02, 3.12657e-07, 3.89444e-12, + 1.11477e+04, 5.56050e-02, 4.34205e-07, 5.18557e-12 }; + + double C13_kpSiO2D[] = + { 7.60358e-02, 1.01529e-07, 4.49989e-13, 4.04236e-18, + 9.07205e-02, 1.21137e-07, 5.36902e-13, 4.82320e-18, + 1.09207e-01, 1.45823e-07, 6.46320e-13, 5.80621e-18, + 1.32481e-01, 1.76900e-07, 7.84068e-13, 7.04376e-18, + 1.58907e-01, 2.12188e-07, 9.40480e-13, 8.44905e-18, + 1.91565e-01, 2.55795e-07, 1.13377e-12, 1.01857e-17, + 2.30490e-01, 3.07773e-07, 1.36416e-12, 1.22557e-17, + 2.76795e-01, 3.69605e-07, 1.63824e-12, 1.47181e-17, + 3.33074e-01, 4.44757e-07, 1.97136e-12, 1.77112e-17, + 4.05326e-01, 5.41239e-07, 2.39905e-12, 2.15541e-17, + 5.08162e-01, 6.78559e-07, 3.00776e-12, 2.70236e-17, + 6.72474e-01, 8.97974e-07, 3.98043e-12, 3.57640e-17, + 9.48554e-01, 1.26665e-06, 5.61486e-12, 5.04526e-17, + 1.41789e+00, 1.89344e-06, 8.39396e-12, 7.54321e-17, + 2.19504e+00, 2.93130e-06, 1.29962e-11, 1.16808e-16, + 3.46727e+00, 4.63056e-06, 2.05341e-11, 1.84616e-16, + 5.76879e+00, 7.70562e-06, 3.41883e-11, 3.07633e-16, + 1.17206e+01, 1.56620e-05, 6.95719e-11, 6.27184e-16, + 3.16503e+01, 4.23092e-05, 1.88132e-10, 1.69866e-15, + 8.68466e+01, 1.16104e-04, 5.16371e-10, 4.66366e-15, + 1.92342e+02, 2.57132e-04, 1.14345e-09, 1.03252e-14, + 3.36302e+02, 4.49562e-04, 1.99868e-09, 1.80397e-14, + 5.05933e+02, 6.76162e-04, 3.00294e-09, 2.70549e-14, + 7.20757e+02, 9.62603e-04, 4.26374e-09, 3.82441e-14, + 9.77487e+02, 1.30417e-03, 5.75586e-09, 5.13190e-14, + 1.18647e+03, 1.58150e-03, 6.95698e-09, 6.16931e-14, + 1.23844e+03, 1.64960e-03, 7.23901e-09, 6.39380e-14, + 1.11176e+03, 1.48010e-03, 6.48454e-09, 5.71201e-14, + 8.76276e+02, 1.16622e-03, 5.10394e-09, 4.48799e-14, + 6.22103e+02, 8.27770e-04, 3.62020e-09, 3.17970e-14, + 4.07211e+02, 5.41759e-04, 2.36830e-09, 2.07862e-14, + 2.50522e+02, 3.33268e-04, 1.45648e-09, 1.27774e-14, + 1.47042e+02, 1.95598e-04, 8.54671e-10, 7.49580e-15, + 8.32958e+01, 1.10803e-04, 4.84133e-10, 4.24560e-15, + 4.59515e+01, 6.11325e-05, 2.67142e-10, 2.34298e-15 }; + + double C13_kpMgO[] = + { 2.25390e-04, 3.58434e-10, 1.62608e-15, 1.09114e-20, + 4.04968e-04, 6.44015e-10, 2.92166e-15, 1.96051e-20, + 6.31043e-04, 1.00354e-09, 4.55270e-15, 3.05498e-20, + 9.15654e-04, 1.45615e-09, 6.60605e-15, 4.43284e-20, + 1.52197e-03, 2.42038e-09, 1.09804e-14, 7.36816e-20, + 2.37407e-03, 3.77546e-09, 1.71280e-14, 1.14934e-19, + 3.77208e-03, 5.99871e-09, 2.72141e-14, 1.82615e-19, + 6.14347e-03, 9.76990e-09, 4.43228e-14, 2.97421e-19, + 1.01907e-02, 1.62062e-08, 7.35223e-14, 4.93362e-19, + 1.68896e-02, 2.68594e-08, 1.21853e-13, 8.17686e-19, + 2.96122e-02, 4.70930e-08, 2.13650e-13, 1.43371e-18, + 6.10599e-02, 9.71067e-08, 4.40563e-13, 2.95653e-18, + 1.43395e-01, 2.28052e-07, 1.03468e-12, 6.94381e-18, + 3.27370e-01, 5.20656e-07, 2.36231e-12, 1.58544e-17, + 6.39417e-01, 1.01697e-06, 4.61437e-12, 3.09706e-17, + 1.05137e+00, 1.67234e-06, 7.58927e-12, 5.09499e-17, + 1.55802e+00, 2.48015e-06, 1.12675e-11, 7.57604e-17, + 2.94085e+00, 4.69147e-06, 2.13703e-11, 1.44197e-16, + 1.32769e+01, 2.11739e-05, 9.63657e-11, 6.49212e-16, + 7.10101e+01, 1.13066e-04, 5.13371e-10, 3.44675e-15, + 2.54818e+02, 4.05363e-04, 1.83807e-09, 1.23170e-14, + 6.00377e+02, 9.54596e-04, 4.32539e-09, 2.89547e-14, + 9.94365e+02, 1.58056e-03, 7.15868e-09, 4.78926e-14, + 1.24259e+03, 1.97471e-03, 8.94139e-09, 5.97968e-14, + 1.24573e+03, 1.97945e-03, 8.96134e-09, 5.99160e-14, + 1.05442e+03, 1.67534e-03, 7.58381e-09, 5.06979e-14, + 7.85160e+02, 1.24742e-03, 5.64619e-09, 3.77407e-14, + 5.31062e+02, 8.43677e-04, 3.81852e-09, 2.55222e-14, + 3.34296e+02, 5.31069e-04, 2.40355e-09, 1.60640e-14, + 1.99427e+02, 3.16805e-04, 1.43378e-09, 9.58224e-15, + 1.14271e+02, 1.81526e-04, 8.21530e-10, 5.49033e-15, + 6.35097e+01, 1.00887e-04, 4.56573e-10, 3.05124e-15, + 3.44902e+01, 5.47882e-05, 2.47947e-10, 1.65699e-15, + 1.84022e+01, 2.92323e-05, 1.32292e-10, 8.84081e-16, + 9.68612e+00, 1.53865e-05, 6.96321e-11, 4.65335e-16 }; + + double C13_kpFeS[] = + { 5.18081e-02, 3.19144e-08, 2.36505e-14, 2.15886e-20, + 9.98885e-02, 6.15325e-08, 4.55993e-14, 4.16239e-20, + 1.60418e-01, 9.88194e-08, 7.32312e-14, 6.68467e-20, + 2.36621e-01, 1.45761e-07, 1.08018e-13, 9.86004e-20, + 3.67284e-01, 2.26251e-07, 1.67666e-13, 1.53048e-19, + 5.36223e-01, 3.30320e-07, 2.44787e-13, 2.23446e-19, + 7.64198e-01, 4.70755e-07, 3.48859e-13, 3.18445e-19, + 1.04970e+00, 6.46627e-07, 4.79190e-13, 4.37414e-19, + 1.38080e+00, 8.50591e-07, 6.30340e-13, 5.75387e-19, + 1.74373e+00, 1.07416e-06, 7.96018e-13, 7.26623e-19, + 2.10311e+00, 1.29554e-06, 9.60079e-13, 8.76383e-19, + 2.42144e+00, 1.49164e-06, 1.10541e-12, 1.00905e-18, + 2.66810e+00, 1.64360e-06, 1.21802e-12, 1.11185e-18, + 2.81617e+00, 1.73481e-06, 1.28563e-12, 1.17358e-18, + 2.89834e+00, 1.78545e-06, 1.32317e-12, 1.20789e-18, + 3.07987e+00, 1.89732e-06, 1.40614e-12, 1.28370e-18, + 3.69380e+00, 2.27562e-06, 1.68664e-12, 1.53995e-18, + 5.05331e+00, 3.11331e-06, 2.30770e-12, 2.10726e-18, + 7.07089e+00, 4.35648e-06, 3.22940e-12, 2.94918e-18, + 9.18826e+00, 5.66121e-06, 4.19684e-12, 3.83303e-18, + 1.08014e+01, 6.65544e-06, 4.93433e-12, 4.50719e-18, + 1.16611e+01, 7.18584e-06, 5.32843e-12, 4.86833e-18, + 1.18910e+01, 7.32863e-06, 5.43584e-12, 4.96854e-18, + 1.17598e+01, 7.24978e-06, 5.38006e-12, 4.92122e-18, + 1.15004e+01, 7.09317e-06, 5.26837e-12, 4.82521e-18, + 1.12405e+01, 6.93914e-06, 5.16238e-12, 4.73954e-18, + 1.10769e+01, 6.85905e-06, 5.13138e-12, 4.75017e-18, + 1.15509e+01, 7.24181e-06, 5.54113e-12, 5.30090e-18, + 1.54818e+01, 9.90289e-06, 7.85008e-12, 7.89232e-18, + 3.23248e+01, 2.09189e-05, 1.69099e-11, 1.74499e-17, + 8.13876e+01, 5.27406e-05, 4.27128e-11, 4.41701e-17, + 1.86528e+02, 1.20594e-04, 9.72543e-11, 9.99819e-17, + 3.66028e+02, 2.35977e-04, 1.89337e-10, 1.93263e-16, + 6.29868e+02, 4.05043e-04, 3.23450e-10, 3.27929e-16, + 9.83739e+02, 6.31245e-04, 5.01948e-10, 5.05703e-16 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->C13_kpSiM [itab] = C13_kpSiM [itab]; + my_rates->C13_kpFeM [itab] = C13_kpFeM [itab]; + my_rates->C13_kpMg2SiO4 [itab] = C13_kpMg2SiO4 [itab]; + my_rates->C13_kpMgSiO3 [itab] = C13_kpMgSiO3 [itab]; + my_rates->C13_kpAC [itab] = C13_kpAC [itab]; + my_rates->C13_kpSiO2D [itab] = C13_kpSiO2D [itab]; + my_rates->C13_kpMgO [itab] = C13_kpMgO [itab]; + my_rates->C13_kpFeS [itab] = C13_kpFeS [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_C20.c b/src/clib/calc_rates_dust_C20.c new file mode 100644 index 00000000..1a277efd --- /dev/null +++ b/src/clib/calc_rates_dust_C20.c @@ -0,0 +1,460 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_C20(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->C20_r0SiM = malloc(3 * sizeof(double)); + my_chemistry->C20_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->C20_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->C20_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->C20_r0AC = malloc(3 * sizeof(double)); + my_chemistry->C20_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->C20_r0MgO = malloc(3 * sizeof(double)); + my_chemistry->C20_r0FeS = malloc(3 * sizeof(double)); + my_chemistry->C20_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->C20_XC = 1.00183e-01; + my_chemistry->C20_XO = 6.06515e-01; + my_chemistry->C20_XMg = 2.75968e-02; + my_chemistry->C20_XAl = 1.87118e-04; + my_chemistry->C20_XSi = 1.00051e-01; + my_chemistry->C20_XS = 6.02208e-02; + my_chemistry->C20_XFe = 3.07560e-02; + + my_chemistry->C20_fC = 8.74563e-02; + my_chemistry->C20_fO = 6.04383e-01; + my_chemistry->C20_fMg = 2.63753e-02; + my_chemistry->C20_fAl = 1.87118e-04; + my_chemistry->C20_fSi = 6.44592e-02; + my_chemistry->C20_fS = 6.02018e-02; + my_chemistry->C20_fFe = 2.69505e-02; + + my_chemistry->C20_fSiM = 3.44388e-02; + my_chemistry->C20_fFeM = 3.77223e-03; + my_chemistry->C20_fMg2SiO4 = 1.90086e-03; + my_chemistry->C20_fMgSiO3 = 2.57266e-06; + my_chemistry->C20_fAC = 1.27270e-02; + my_chemistry->C20_fSiO2D = 1.65484e-03; + my_chemistry->C20_fMgO = 9.48713e-04; + my_chemistry->C20_fFeS = 5.23050e-05; + my_chemistry->C20_fAl2O3 = 1.31693e-29; + + my_chemistry->C20_r0SiM [0] = 1.24861e-05; + my_chemistry->C20_r0FeM [0] = 6.67024e-06; + my_chemistry->C20_r0Mg2SiO4 [0] = 1.41253e-06; + my_chemistry->C20_r0MgSiO3 [0] = 1.01138e-06; + my_chemistry->C20_r0AC [0] = 7.95099e-07; + my_chemistry->C20_r0SiO2D [0] = 1.40285e-06; + my_chemistry->C20_r0MgO [0] = 1.29303e-06; + my_chemistry->C20_r0FeS [0] = 1.68897e-06; + my_chemistry->C20_r0Al2O3 [0] = 9.21063e-08; + + my_chemistry->C20_r0SiM [1] = 2.86508e-10; + my_chemistry->C20_r0FeM [1] = 7.50596e-11; + my_chemistry->C20_r0Mg2SiO4 [1] = 4.77566e-12; + my_chemistry->C20_r0MgSiO3 [1] = 1.31688e-12; + my_chemistry->C20_r0AC [1] = 2.51133e-12; + my_chemistry->C20_r0SiO2D [1] = 3.98828e-12; + my_chemistry->C20_r0MgO [1] = 1.06240e-11; + my_chemistry->C20_r0FeS [1] = 3.16618e-12; + my_chemistry->C20_r0Al2O3 [1] = 9.03508e-15; + + my_chemistry->C20_r0SiM [2] = 1.01028e-14; + my_chemistry->C20_r0FeM [2] = 1.22752e-15; + my_chemistry->C20_r0Mg2SiO4 [2] = 3.08016e-17; + my_chemistry->C20_r0MgSiO3 [2] = 2.89696e-18; + my_chemistry->C20_r0AC [2] = 4.21640e-17; + my_chemistry->C20_r0SiO2D [2] = 1.93974e-17; + my_chemistry->C20_r0MgO [2] = 1.57687e-16; + my_chemistry->C20_r0FeS [2] = 6.72598e-18; + my_chemistry->C20_r0Al2O3 [2] = 9.36936e-22; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->C20_kpSiM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpMgO = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpFeS = malloc(NTd * Nmom * sizeof(double)); + my_rates->C20_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double C20_kpSiM[] = + { 1.53894e-01, 1.90916e-06, 4.34900e-11, 1.52207e-15, + 1.93844e-01, 2.40648e-06, 5.48634e-11, 1.92178e-15, + 2.44138e-01, 3.03256e-06, 6.91797e-11, 2.42474e-15, + 3.07454e-01, 3.82073e-06, 8.72020e-11, 3.05783e-15, + 3.87243e-01, 4.81526e-06, 1.09978e-10, 3.85936e-15, + 4.87709e-01, 6.06778e-06, 1.38669e-10, 4.86916e-15, + 6.14251e-01, 7.64642e-06, 1.74856e-10, 6.14383e-15, + 7.73625e-01, 9.63590e-06, 2.20495e-10, 7.75268e-15, + 9.74036e-01, 1.21392e-05, 2.77959e-10, 9.78002e-15, + 1.22376e+00, 1.52600e-05, 3.49642e-10, 1.23105e-14, + 1.52029e+00, 1.89682e-05, 4.34881e-10, 1.53223e-14, + 1.83650e+00, 2.29254e-05, 5.25941e-10, 1.85447e-14, + 2.15714e+00, 2.69443e-05, 6.18616e-10, 2.18354e-14, + 2.55729e+00, 3.19712e-05, 7.34846e-10, 2.59753e-14, + 3.23398e+00, 4.04866e-05, 9.32032e-10, 3.30022e-14, + 4.34499e+00, 5.44911e-05, 1.25683e-09, 4.45846e-14, + 5.84259e+00, 7.34292e-05, 1.69748e-09, 6.03345e-14, + 7.53509e+00, 9.49825e-05, 2.20255e-09, 7.84868e-14, + 9.31292e+00, 1.17996e-04, 2.75076e-09, 9.84428e-14, + 1.14053e+01, 1.46050e-04, 3.44207e-09, 1.24265e-13, + 1.44699e+01, 1.88865e-04, 4.53802e-09, 1.66375e-13, + 1.88525e+01, 2.52409e-04, 6.22006e-09, 2.32633e-13, + 2.35897e+01, 3.27106e-04, 8.33967e-09, 3.20293e-13, + 2.71065e+01, 3.99935e-04, 1.08043e-08, 4.33797e-13, + 2.87408e+01, 4.69399e-04, 1.38602e-08, 5.94648e-13, + 2.88428e+01, 5.34587e-04, 1.74785e-08, 8.07129e-13, + 2.80514e+01, 5.86377e-04, 2.09655e-08, 1.03092e-12, + 2.67893e+01, 6.13530e-04, 2.33810e-08, 1.20137e-12, + 2.53851e+01, 6.14601e-04, 2.43011e-08, 1.28034e-12, + 2.53848e+01, 6.23633e-04, 2.48207e-08, 1.31287e-12, + 3.52560e+01, 8.08661e-04, 3.01974e-08, 1.52398e-12, + 9.64731e+01, 1.84326e-03, 5.73265e-08, 2.51143e-12, + 3.56496e+02, 5.70937e-03, 1.44867e-07, 5.33930e-12, + 1.16716e+03, 1.65654e-02, 3.60906e-07, 1.15456e-11, + 3.02792e+03, 3.93985e-02, 7.71226e-07, 2.22345e-11 }; + + double C20_kpFeM[] = + { 1.10506e-02, 1.69983e-07, 3.50089e-12, 9.16404e-17, + 1.85837e-02, 2.76971e-07, 5.53036e-12, 1.40642e-16, + 2.79449e-02, 4.08949e-07, 8.01809e-12, 2.00458e-16, + 3.96605e-02, 5.73574e-07, 1.11125e-11, 2.74730e-16, + 6.19392e-02, 8.69904e-07, 1.63567e-11, 3.93140e-16, + 9.16817e-02, 1.25867e-06, 2.31128e-11, 5.43193e-16, + 1.36080e-01, 1.82251e-06, 3.26005e-11, 7.47226e-16, + 2.02056e-01, 2.63811e-06, 4.59129e-11, 1.02492e-15, + 2.99593e-01, 3.81390e-06, 6.45602e-11, 1.40281e-15, + 4.39758e-01, 5.46636e-06, 9.01024e-11, 1.90718e-15, + 6.41903e-01, 7.79581e-06, 1.25163e-10, 2.58082e-15, + 9.24985e-01, 1.09870e-05, 1.71974e-10, 3.45658e-15, + 1.30585e+00, 1.51941e-05, 2.32250e-10, 4.55695e-15, + 1.80164e+00, 2.05666e-05, 3.07564e-10, 5.90101e-15, + 2.42648e+00, 2.72192e-05, 3.99035e-10, 7.50126e-15, + 3.19207e+00, 3.52384e-05, 5.07449e-10, 9.36601e-15, + 4.10565e+00, 4.46618e-05, 6.32978e-10, 1.14947e-14, + 5.17172e+00, 5.54917e-05, 7.75385e-10, 1.38820e-14, + 6.40478e+00, 6.78244e-05, 9.35760e-10, 1.65481e-14, + 7.85614e+00, 8.21045e-05, 1.11980e-09, 1.95943e-14, + 9.64785e+00, 9.94326e-05, 1.34166e-09, 2.32660e-14, + 1.20159e+01, 1.21941e-04, 1.62875e-09, 2.80374e-14, + 1.53778e+01, 1.53371e-04, 2.02922e-09, 3.47445e-14, + 2.04423e+01, 1.99938e-04, 2.62238e-09, 4.47607e-14, + 2.83887e+01, 2.71546e-04, 3.53030e-09, 6.01372e-14, + 4.11773e+01, 3.83718e-04, 4.93303e-09, 8.37180e-14, + 6.21107e+01, 5.61284e-04, 7.10254e-09, 1.19520e-13, + 9.68132e+01, 8.45164e-04, 1.04719e-08, 1.73689e-13, + 1.54804e+02, 1.30324e-03, 1.57446e-08, 2.55980e-13, + 2.51780e+02, 2.04562e-03, 2.40381e-08, 3.81486e-13, + 4.12838e+02, 3.24595e-03, 3.70714e-08, 5.72650e-13, + 6.76592e+02, 5.16747e-03, 5.73792e-08, 8.61246e-13, + 1.09863e+03, 8.17937e-03, 8.83910e-08, 1.28821e-12, + 1.74646e+03, 1.26954e-02, 1.33666e-07, 1.89228e-12, + 2.67882e+03, 1.89754e-02, 1.94753e-07, 2.68226e-12 }; + + double C20_kpMg2SiO4[] = + { 1.05240e-01, 1.48654e-07, 5.02591e-13, 3.24156e-18, + 1.32588e-01, 1.87284e-07, 6.33194e-13, 4.08391e-18, + 1.67016e-01, 2.35915e-07, 7.97614e-13, 5.14437e-18, + 2.10360e-01, 2.97139e-07, 1.00461e-12, 6.47941e-18, + 2.71887e-01, 3.84048e-07, 1.29844e-12, 8.37459e-18, + 3.55694e-01, 5.02428e-07, 1.69868e-12, 1.09560e-17, + 4.84932e-01, 6.84981e-07, 2.31589e-12, 1.49369e-17, + 6.99767e-01, 9.88442e-07, 3.34188e-12, 2.15544e-17, + 1.05860e+00, 1.49530e-06, 5.05559e-12, 3.26077e-17, + 1.62902e+00, 2.30104e-06, 7.77981e-12, 5.01791e-17, + 2.54260e+00, 3.59152e-06, 1.21430e-11, 7.83229e-17, + 3.96490e+00, 5.60062e-06, 1.89363e-11, 1.22144e-16, + 6.10634e+00, 8.62558e-06, 2.91646e-11, 1.88128e-16, + 9.28774e+00, 1.31196e-05, 4.43615e-11, 2.86175e-16, + 1.39267e+01, 1.96729e-05, 6.65240e-11, 4.29191e-16, + 2.05387e+01, 2.90138e-05, 9.81191e-11, 6.33137e-16, + 3.00660e+01, 4.24748e-05, 1.43665e-10, 9.27312e-16, + 4.55128e+01, 6.43028e-05, 2.17560e-10, 1.40505e-15, + 7.47912e+01, 1.05684e-04, 3.57721e-10, 2.31202e-15, + 1.29637e+02, 1.83206e-04, 6.20346e-10, 4.01209e-15, + 2.14853e+02, 3.03661e-04, 1.02847e-09, 6.65466e-15, + 3.20060e+02, 4.52395e-04, 1.53258e-09, 9.92043e-15, + 4.29862e+02, 6.07661e-04, 2.05913e-09, 1.33350e-14, + 5.30972e+02, 7.50675e-04, 2.54443e-09, 1.64851e-14, + 5.99878e+02, 8.48166e-04, 2.87540e-09, 1.86348e-14, + 6.06737e+02, 8.57905e-04, 2.90867e-09, 1.88528e-14, + 5.43451e+02, 7.68444e-04, 2.60547e-09, 1.68884e-14, + 4.33701e+02, 6.13270e-04, 2.07941e-09, 1.34791e-14, + 3.13436e+02, 4.43222e-04, 1.50292e-09, 9.74306e-15, + 2.09092e+02, 2.95687e-04, 1.00276e-09, 6.50192e-15, + 1.31208e+02, 1.85574e-04, 6.29536e-10, 4.08396e-15, + 7.91293e+01, 1.11988e-04, 3.80343e-10, 2.47142e-15, + 4.74361e+01, 6.72978e-05, 2.29477e-10, 1.49906e-15, + 2.98121e+01, 4.25812e-05, 1.46690e-10, 9.70392e-16, + 2.07674e+01, 3.01013e-05, 1.05718e-10, 7.13724e-16 }; + + double C20_kpMgSiO3[] = + { 2.19890e-02, 2.22393e-08, 2.89570e-14, 6.37012e-20, + 3.90612e-02, 3.95059e-08, 5.14391e-14, 1.13159e-19, + 6.05539e-02, 6.12433e-08, 7.97425e-14, 1.75423e-19, + 8.76116e-02, 8.86090e-08, 1.15374e-13, 2.53808e-19, + 1.43288e-01, 1.44919e-07, 1.88693e-13, 4.15103e-19, + 2.19266e-01, 2.21762e-07, 2.88749e-13, 6.35214e-19, + 3.36256e-01, 3.40084e-07, 4.42810e-13, 9.74136e-19, + 5.14336e-01, 5.20191e-07, 6.77322e-13, 1.49005e-18, + 7.97217e-01, 8.06292e-07, 1.04985e-12, 2.30962e-18, + 1.25414e+00, 1.26842e-06, 1.65157e-12, 3.63350e-18, + 2.03450e+00, 2.05766e-06, 2.67923e-12, 5.89467e-18, + 3.34648e+00, 3.38458e-06, 4.40703e-12, 9.69677e-18, + 5.45894e+00, 5.52111e-06, 7.18906e-12, 1.58199e-17, + 8.82120e+00, 8.92167e-06, 1.16172e-11, 2.55686e-17, + 1.41826e+01, 1.43441e-05, 1.86785e-11, 4.11217e-17, + 2.28421e+01, 2.31025e-05, 3.00847e-11, 6.62628e-17, + 3.71183e+01, 3.75417e-05, 4.88915e-11, 1.07761e-16, + 6.14292e+01, 6.21307e-05, 8.09232e-11, 1.78540e-16, + 1.03850e+02, 1.05037e-04, 1.36825e-10, 3.02237e-16, + 1.75513e+02, 1.77524e-04, 2.31276e-10, 5.11420e-16, + 2.82073e+02, 2.85307e-04, 3.71726e-10, 8.22603e-16, + 4.14541e+02, 4.19298e-04, 5.46336e-10, 1.20964e-15, + 5.60007e+02, 5.66440e-04, 7.38095e-10, 1.63478e-15, + 7.11090e+02, 7.19267e-04, 9.37240e-10, 2.07555e-15, + 8.40892e+02, 8.50566e-04, 1.10826e-09, 2.45241e-15, + 8.95414e+02, 9.05715e-04, 1.18001e-09, 2.60842e-15, + 8.40504e+02, 8.50170e-04, 1.10753e-09, 2.44576e-15, + 6.96768e+02, 7.04778e-04, 9.18057e-10, 2.02574e-15, + 5.18260e+02, 5.24216e-04, 6.82816e-10, 1.50584e-15, + 3.52903e+02, 3.56958e-04, 4.64940e-10, 1.02501e-15, + 2.24241e+02, 2.26818e-04, 2.95430e-10, 6.51237e-16, + 1.35153e+02, 1.36707e-04, 1.78065e-10, 3.92585e-16, + 7.83236e+01, 7.92263e-05, 1.03204e-10, 2.27687e-16, + 4.41657e+01, 4.46783e-05, 5.82153e-11, 1.28647e-16, + 2.46133e+01, 2.49140e-05, 3.25047e-11, 7.21799e-17 }; + + double C20_kpAC[] = + { 3.27960e-01, 2.60760e-07, 8.23594e-13, 1.38274e-17, + 4.38752e-01, 3.48855e-07, 1.10197e-12, 1.85031e-17, + 5.78230e-01, 4.59761e-07, 1.45242e-12, 2.43895e-17, + 7.53824e-01, 5.99382e-07, 1.89361e-12, 3.18000e-17, + 1.04013e+00, 8.27053e-07, 2.61333e-12, 4.38935e-17, + 1.41735e+00, 1.12702e-06, 3.56171e-12, 5.98308e-17, + 1.95293e+00, 1.55292e-06, 4.90855e-12, 8.24705e-17, + 2.71532e+00, 2.15922e-06, 6.82677e-12, 1.14729e-16, + 3.79677e+00, 3.01935e-06, 9.54991e-12, 1.60553e-16, + 5.29747e+00, 4.21303e-06, 1.33318e-11, 2.24238e-16, + 7.37841e+00, 5.86846e-06, 1.85820e-11, 3.12737e-16, + 1.02169e+01, 8.12703e-06, 2.57565e-11, 4.33854e-16, + 1.40423e+01, 1.11717e-05, 3.54480e-11, 5.97791e-16, + 1.92026e+01, 1.52804e-05, 4.85668e-11, 8.20344e-16, + 2.61626e+01, 2.08251e-05, 6.63455e-11, 1.12316e-15, + 3.55324e+01, 2.82955e-05, 9.04435e-11, 1.53595e-15, + 4.81644e+01, 3.83784e-05, 1.23253e-10, 2.10252e-15, + 6.53233e+01, 5.20969e-05, 1.68441e-10, 2.89162e-15, + 8.87789e+01, 7.08925e-05, 2.31406e-10, 4.00785e-15, + 1.20729e+02, 9.65780e-05, 3.19528e-10, 5.60280e-15, + 1.63666e+02, 1.31274e-04, 4.42922e-10, 7.90380e-15, + 2.20664e+02, 1.77696e-04, 6.17150e-10, 1.12922e-14, + 2.96276e+02, 2.39957e-04, 8.67756e-10, 1.64168e-14, + 3.97347e+02, 3.24130e-04, 1.23022e-09, 2.41672e-14, + 5.32072e+02, 4.37186e-04, 1.73755e-09, 3.52998e-14, + 7.07827e+02, 5.84876e-04, 2.40229e-09, 4.99094e-14, + 9.32126e+02, 7.72477e-04, 3.21611e-09, 6.73490e-14, + 1.21808e+03, 1.00957e-03, 4.17439e-09, 8.68091e-14, + 1.58941e+03, 1.31461e-03, 5.30260e-09, 1.07984e-13, + 2.08259e+03, 1.71725e-03, 6.66833e-09, 1.31338e-13, + 2.74876e+03, 2.26047e-03, 8.38813e-09, 1.58137e-13, + 3.65886e+03, 3.00609e-03, 1.06436e-08, 1.90525e-13, + 4.91536e+03, 4.04510e-03, 1.37047e-08, 2.31589e-13, + 6.67260e+03, 5.51150e-03, 1.79301e-08, 2.84849e-13, + 9.16963e+03, 7.59478e-03, 2.36873e-08, 3.52355e-13 }; + + double C20_kpSiO2D[] = + { 7.60358e-02, 1.06666e-07, 3.03247e-13, 1.47482e-18, + 9.07206e-02, 1.27267e-07, 3.61815e-13, 1.75967e-18, + 1.09208e-01, 1.53201e-07, 4.35546e-13, 2.11827e-18, + 1.32481e-01, 1.85851e-07, 5.28369e-13, 2.56972e-18, + 1.58907e-01, 2.22922e-07, 6.33765e-13, 3.08233e-18, + 1.91565e-01, 2.68735e-07, 7.64012e-13, 3.71581e-18, + 2.30490e-01, 3.23342e-07, 9.19258e-13, 4.47087e-18, + 2.76795e-01, 3.88301e-07, 1.10394e-12, 5.36908e-18, + 3.33074e-01, 4.67253e-07, 1.32840e-12, 6.46082e-18, + 4.05326e-01, 5.68613e-07, 1.61658e-12, 7.86245e-18, + 5.08161e-01, 7.12876e-07, 2.02672e-12, 9.85731e-18, + 6.72474e-01, 9.43381e-07, 2.68206e-12, 1.30448e-17, + 9.48552e-01, 1.33068e-06, 3.78319e-12, 1.84008e-17, + 1.41789e+00, 1.98912e-06, 5.65528e-12, 2.75074e-17, + 2.19503e+00, 3.07934e-06, 8.75500e-12, 4.25864e-17, + 3.46724e+00, 4.86415e-06, 1.38300e-11, 6.72794e-17, + 5.76869e+00, 8.09313e-06, 2.30131e-11, 1.11983e-16, + 1.17202e+01, 1.64442e-05, 4.67706e-11, 2.27727e-16, + 3.16486e+01, 4.44090e-05, 1.26336e-10, 6.15454e-16, + 8.68419e+01, 1.21859e-04, 3.46686e-10, 1.68908e-15, + 1.92333e+02, 2.69887e-04, 7.67805e-10, 3.74058e-15, + 3.36287e+02, 4.71894e-04, 1.34247e-09, 6.53939e-15, + 5.05924e+02, 7.09951e-04, 2.01945e-09, 9.83185e-15, + 7.20787e+02, 1.01144e-03, 2.87594e-09, 1.39829e-14, + 9.77602e+02, 1.37169e-03, 3.89813e-09, 1.89179e-14, + 1.18669e+03, 1.66488e-03, 4.72879e-09, 2.29108e-14, + 1.23874e+03, 1.73774e-03, 4.93372e-09, 2.38742e-14, + 1.11204e+03, 1.55988e-03, 4.42750e-09, 2.14067e-14, + 8.76525e+02, 1.22945e-03, 3.48896e-09, 1.68597e-14, + 6.22287e+02, 8.72816e-04, 2.47658e-09, 1.19634e-14, + 4.07334e+02, 5.71310e-04, 1.62094e-09, 7.82836e-15, + 2.50598e+02, 3.51474e-04, 9.97166e-10, 4.81513e-15, + 1.47088e+02, 2.06293e-04, 5.85254e-10, 2.82583e-15, + 8.33219e+01, 1.16862e-04, 3.31541e-10, 1.60077e-15, + 4.59660e+01, 6.44731e-05, 1.82924e-10, 8.83269e-16 }; + + double C20_kpMgO[] = + { 2.25389e-04, 2.91423e-10, 2.39426e-15, 3.55346e-20, + 4.04967e-04, 5.23622e-10, 4.30206e-15, 6.38511e-20, + 6.31042e-04, 8.15942e-10, 6.70384e-15, 9.94996e-20, + 9.15653e-04, 1.18395e-09, 9.72751e-15, 1.44378e-19, + 1.52197e-03, 1.96795e-09, 1.61693e-14, 2.39993e-19, + 2.37407e-03, 3.06977e-09, 2.52225e-14, 3.74371e-19, + 3.77209e-03, 4.87751e-09, 4.00763e-14, 5.94853e-19, + 6.14348e-03, 7.94395e-09, 6.52733e-14, 9.68874e-19, + 1.01907e-02, 1.31776e-08, 1.08281e-13, 1.60732e-18, + 1.68897e-02, 2.18408e-08, 1.79477e-13, 2.66430e-18, + 2.96125e-02, 3.82967e-08, 3.14746e-13, 4.67293e-18, + 6.10610e-02, 7.89818e-08, 6.49304e-13, 9.64262e-18, + 1.43400e-01, 1.85524e-07, 1.52569e-12, 2.26652e-17, + 3.27383e-01, 4.23645e-07, 3.48510e-12, 5.17901e-17, + 6.39452e-01, 8.27698e-07, 6.81196e-12, 1.01271e-16, + 1.05149e+00, 1.36261e-06, 1.12352e-11, 1.67335e-16, + 1.55882e+00, 2.03505e-06, 1.69775e-11, 2.55740e-16, + 2.94474e+00, 3.91135e-06, 3.34978e-11, 5.17225e-16, + 1.32877e+01, 1.75173e-05, 1.48167e-10, 2.26035e-15, + 7.10035e+01, 9.20831e-05, 7.58876e-10, 1.12902e-14, + 2.54672e+02, 3.27285e-04, 2.65806e-09, 3.89823e-14, + 5.99878e+02, 7.67225e-04, 6.18279e-09, 8.99815e-14, + 9.93398e+02, 1.26701e-03, 1.01648e-08, 1.47279e-13, + 1.24125e+03, 1.58042e-03, 1.26439e-08, 1.82695e-13, + 1.24435e+03, 1.58257e-03, 1.26385e-08, 1.82292e-13, + 1.05321e+03, 1.33853e-03, 1.06770e-08, 1.53820e-13, + 7.84243e+02, 9.96171e-04, 7.93973e-09, 1.14294e-13, + 5.30434e+02, 6.73540e-04, 5.36536e-09, 7.71941e-14, + 3.33897e+02, 4.23882e-04, 3.37536e-09, 4.85451e-14, + 1.99187e+02, 2.52825e-04, 2.01271e-09, 2.89397e-14, + 1.14133e+02, 1.44851e-04, 1.15293e-09, 1.65742e-14, + 6.34329e+01, 8.04978e-05, 6.40626e-10, 9.20833e-15, + 3.44484e+01, 4.37133e-05, 3.47851e-10, 4.99954e-15, + 1.83799e+01, 2.33224e-05, 1.85579e-10, 2.66709e-15, + 9.67434e+00, 1.22756e-05, 9.76752e-11, 1.40372e-15 }; + + double C20_kpFeS[] = + { 5.18099e-02, 8.75057e-08, 1.64042e-13, 3.48481e-19, + 9.98914e-02, 1.68714e-07, 3.16278e-13, 6.71882e-19, + 1.60422e-01, 2.70949e-07, 5.07932e-13, 1.07902e-18, + 2.36626e-01, 3.99656e-07, 7.49210e-13, 1.59157e-18, + 3.67294e-01, 6.20351e-07, 1.16293e-12, 2.47046e-18, + 5.36239e-01, 9.05695e-07, 1.69785e-12, 3.60681e-18, + 7.64225e-01, 1.29076e-06, 2.41970e-12, 5.14028e-18, + 1.04974e+00, 1.77298e-06, 3.32371e-12, 7.06072e-18, + 1.38085e+00, 2.33223e-06, 4.37210e-12, 9.28786e-18, + 1.74382e+00, 2.94529e-06, 5.52140e-12, 1.17294e-17, + 2.10325e+00, 3.55236e-06, 6.65945e-12, 1.41471e-17, + 2.42167e+00, 4.09020e-06, 7.66778e-12, 1.62893e-17, + 2.66848e+00, 4.50708e-06, 8.44938e-12, 1.79499e-17, + 2.81672e+00, 4.75754e-06, 8.91905e-12, 1.89480e-17, + 2.89933e+00, 4.89720e-06, 9.18118e-12, 1.95057e-17, + 3.08200e+00, 5.20610e-06, 9.76116e-12, 2.07399e-17, + 3.69875e+00, 6.24871e-06, 1.17179e-11, 2.49020e-17, + 5.06356e+00, 8.55561e-06, 1.60466e-11, 3.41079e-17, + 7.08905e+00, 1.19792e-05, 2.24709e-11, 4.77704e-17, + 9.21663e+00, 1.55761e-05, 2.92218e-11, 6.21311e-17, + 1.08429e+01, 1.83272e-05, 3.43894e-11, 7.31341e-17, + 1.17217e+01, 1.98178e-05, 3.71989e-11, 7.91392e-17, + 1.19809e+01, 2.02656e-05, 3.80618e-11, 8.10292e-17, + 1.18982e+01, 2.01424e-05, 3.78698e-11, 8.07160e-17, + 1.17194e+01, 1.98680e-05, 3.74208e-11, 7.99219e-17, + 1.16101e+01, 1.97358e-05, 3.72971e-11, 7.99631e-17, + 1.19784e+01, 2.05514e-05, 3.92888e-11, 8.53362e-17, + 1.49136e+01, 2.65380e-05, 5.30405e-11, 1.20988e-16, + 2.57980e+01, 4.84122e-05, 1.02966e-10, 2.50769e-16, + 6.12919e+01, 1.18083e-04, 2.58706e-10, 6.49359e-16, + 1.55902e+02, 3.00837e-04, 6.60279e-10, 1.66030e-15, + 3.47036e+02, 6.65409e-04, 1.45009e-09, 3.62025e-15, + 6.57260e+02, 1.25056e-03, 2.70176e-09, 6.68619e-15, + 1.09327e+03, 2.06455e-03, 4.42254e-09, 1.08501e-14, + 1.65394e+03, 3.10062e-03, 6.58692e-09, 1.60229e-14 }; + + double C20_kpAl2O3[] = + { 9.93250e-04, 9.14846e-11, 8.97410e-18, 9.30612e-25, + 1.81240e-03, 1.66933e-10, 1.63752e-17, 1.69810e-24, + 2.84365e-03, 2.61918e-10, 2.56926e-17, 2.66432e-24, + 4.14191e-03, 3.81496e-10, 3.74225e-17, 3.88071e-24, + 7.18271e-03, 6.61573e-10, 6.48964e-17, 6.72974e-24, + 1.13364e-02, 1.04415e-09, 1.02425e-16, 1.06215e-23, + 1.77361e-02, 1.63360e-09, 1.60247e-16, 1.66176e-23, + 2.59477e-02, 2.38995e-09, 2.34440e-16, 2.43114e-23, + 3.45425e-02, 3.18159e-09, 3.12095e-16, 3.23642e-23, + 4.22006e-02, 3.88695e-09, 3.81286e-16, 3.95393e-23, + 4.71420e-02, 4.34208e-09, 4.25932e-16, 4.41691e-23, + 4.91934e-02, 4.53102e-09, 4.44466e-16, 4.60911e-23, + 5.05162e-02, 4.65286e-09, 4.56418e-16, 4.73304e-23, + 5.78201e-02, 5.32560e-09, 5.22410e-16, 5.41738e-23, + 8.84237e-02, 8.14438e-09, 7.98916e-16, 8.28474e-23, + 1.78786e-01, 1.64673e-08, 1.61535e-15, 1.67511e-22, + 4.36404e-01, 4.01956e-08, 3.94295e-15, 4.08884e-22, + 1.63796e+00, 1.50867e-07, 1.47992e-14, 1.53467e-21, + 8.50819e+00, 7.83659e-07, 7.68723e-14, 7.97165e-21, + 3.92751e+01, 3.61749e-06, 3.54854e-13, 3.67984e-20, + 1.41439e+02, 1.30275e-05, 1.27792e-12, 1.32520e-19, + 3.83709e+02, 3.53420e-05, 3.46684e-12, 3.59511e-19, + 7.70411e+02, 7.09598e-05, 6.96073e-12, 7.21827e-19, + 1.16399e+03, 1.07211e-04, 1.05167e-11, 1.09058e-18, + 1.37566e+03, 1.26707e-04, 1.24292e-11, 1.28891e-18, + 1.33070e+03, 1.22566e-04, 1.20230e-11, 1.24678e-18, + 1.09978e+03, 1.01297e-04, 9.93663e-12, 1.03043e-18, + 8.05638e+02, 7.42044e-05, 7.27901e-12, 7.54832e-19, + 5.38690e+02, 4.96167e-05, 4.86711e-12, 5.04718e-19, + 3.36338e+02, 3.09789e-05, 3.03884e-12, 3.15127e-19, + 1.99460e+02, 1.83715e-05, 1.80214e-12, 1.86881e-19, + 1.13787e+02, 1.04805e-05, 1.02808e-12, 1.06611e-19, + 6.30411e+01, 5.80648e-06, 5.69582e-13, 5.90655e-20, + 3.41529e+01, 3.14570e-06, 3.08575e-13, 3.19991e-20, + 1.81893e+01, 1.67535e-06, 1.64342e-13, 1.70422e-20 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->C20_kpSiM [itab] = C20_kpSiM [itab]; + my_rates->C20_kpFeM [itab] = C20_kpFeM [itab]; + my_rates->C20_kpMg2SiO4 [itab] = C20_kpMg2SiO4 [itab]; + my_rates->C20_kpMgSiO3 [itab] = C20_kpMgSiO3 [itab]; + my_rates->C20_kpAC [itab] = C20_kpAC [itab]; + my_rates->C20_kpSiO2D [itab] = C20_kpSiO2D [itab]; + my_rates->C20_kpMgO [itab] = C20_kpMgO [itab]; + my_rates->C20_kpFeS [itab] = C20_kpFeS [itab]; + my_rates->C20_kpAl2O3 [itab] = C20_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_C25.c b/src/clib/calc_rates_dust_C25.c new file mode 100644 index 00000000..4226e27c --- /dev/null +++ b/src/clib/calc_rates_dust_C25.c @@ -0,0 +1,460 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_C25(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->C25_r0SiM = malloc(3 * sizeof(double)); + my_chemistry->C25_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->C25_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->C25_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->C25_r0AC = malloc(3 * sizeof(double)); + my_chemistry->C25_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->C25_r0MgO = malloc(3 * sizeof(double)); + my_chemistry->C25_r0FeS = malloc(3 * sizeof(double)); + my_chemistry->C25_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->C25_XC = 1.75488e-01; + my_chemistry->C25_XO = 5.69674e-01; + my_chemistry->C25_XMg = 3.12340e-02; + my_chemistry->C25_XAl = 2.98415e-04; + my_chemistry->C25_XSi = 8.33205e-02; + my_chemistry->C25_XS = 4.73930e-02; + my_chemistry->C25_XFe = 1.98197e-02; + + my_chemistry->C25_fC = 1.34092e-01; + my_chemistry->C25_fO = 5.53726e-01; + my_chemistry->C25_fMg = 2.48100e-02; + my_chemistry->C25_fAl = 2.98415e-04; + my_chemistry->C25_fSi = 3.47760e-02; + my_chemistry->C25_fS = 4.72556e-02; + my_chemistry->C25_fFe = 1.46955e-02; + + my_chemistry->C25_fSiM = 3.83373e-02; + my_chemistry->C25_fFeM = 4.88366e-03; + my_chemistry->C25_fMg2SiO4 = 1.68068e-02; + my_chemistry->C25_fMgSiO3 = 2.49736e-05; + my_chemistry->C25_fAC = 4.13961e-02; + my_chemistry->C25_fSiO2D = 1.46546e-02; + my_chemistry->C25_fMgO = 1.09289e-03; + my_chemistry->C25_fFeS = 3.77935e-04; + my_chemistry->C25_fAl2O3 = 1.65550e-31; + + my_chemistry->C25_r0SiM [0] = 1.72153e-05; + my_chemistry->C25_r0FeM [0] = 1.96666e-05; + my_chemistry->C25_r0Mg2SiO4 [0] = 2.33213e-06; + my_chemistry->C25_r0MgSiO3 [0] = 1.55439e-06; + my_chemistry->C25_r0AC [0] = 7.93494e-07; + my_chemistry->C25_r0SiO2D [0] = 2.56804e-06; + my_chemistry->C25_r0MgO [0] = 3.58420e-06; + my_chemistry->C25_r0FeS [0] = 9.61035e-07; + my_chemistry->C25_r0Al2O3 [0] = 1.99526e-08; + + my_chemistry->C25_r0SiM [1] = 6.33208e-10; + my_chemistry->C25_r0FeM [1] = 5.88305e-10; + my_chemistry->C25_r0Mg2SiO4 [1] = 2.48648e-11; + my_chemistry->C25_r0MgSiO3 [1] = 4.30058e-12; + my_chemistry->C25_r0AC [1] = 3.53402e-12; + my_chemistry->C25_r0SiO2D [1] = 4.82971e-11; + my_chemistry->C25_r0MgO [1] = 3.09713e-11; + my_chemistry->C25_r0FeS [1] = 2.46507e-12; + my_chemistry->C25_r0Al2O3 [1] = 3.98107e-16; + + my_chemistry->C25_r0SiM [2] = 4.04318e-14; + my_chemistry->C25_r0FeM [2] = 2.42323e-14; + my_chemistry->C25_r0Mg2SiO4 [2] = 4.29427e-16; + my_chemistry->C25_r0MgSiO3 [2] = 1.92568e-17; + my_chemistry->C25_r0AC [2] = 1.04050e-16; + my_chemistry->C25_r0SiO2D [2] = 2.53766e-15; + my_chemistry->C25_r0MgO [2] = 4.03929e-16; + my_chemistry->C25_r0FeS [2] = 1.42549e-17; + my_chemistry->C25_r0Al2O3 [2] = 7.94328e-24; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->C25_kpSiM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpMgO = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpFeS = malloc(NTd * Nmom * sizeof(double)); + my_rates->C25_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double C25_kpSiM[] = + { 1.53307e-01, 2.58151e-06, 8.97185e-11, 5.13410e-15, + 1.93187e-01, 3.26103e-06, 1.14053e-10, 6.60852e-15, + 2.43381e-01, 4.11484e-06, 1.44443e-10, 8.42753e-15, + 3.06566e-01, 5.18903e-06, 1.82603e-10, 1.07022e-14, + 3.86268e-01, 6.55217e-06, 2.31853e-10, 1.37374e-14, + 4.86630e-01, 8.26891e-06, 2.93869e-10, 1.75576e-14, + 6.13093e-01, 1.04376e-05, 3.72751e-10, 2.24815e-14, + 7.72441e-01, 1.31779e-05, 4.73205e-10, 2.88483e-14, + 9.72908e-01, 1.66348e-05, 6.00927e-10, 3.70670e-14, + 1.22279e+00, 2.09532e-05, 7.61455e-10, 4.75186e-14, + 1.51967e+00, 2.61010e-05, 9.54694e-10, 6.03376e-14, + 1.83660e+00, 3.16418e-05, 1.16836e-09, 7.52509e-14, + 2.15883e+00, 3.73832e-05, 1.40366e-09, 9.34936e-14, + 2.56188e+00, 4.46730e-05, 1.71564e-09, 1.19386e-13, + 3.24331e+00, 5.69556e-05, 2.23297e-09, 1.61351e-13, + 4.36192e+00, 7.70449e-05, 3.06366e-09, 2.26659e-13, + 5.87089e+00, 1.04185e-04, 4.17746e-09, 3.12654e-13, + 7.58000e+00, 1.35161e-04, 5.44737e-09, 4.09330e-13, + 9.38530e+00, 1.68565e-04, 6.82760e-09, 5.12932e-13, + 1.15371e+01, 2.10285e-04, 8.59830e-09, 6.44799e-13, + 1.47388e+01, 2.75860e-04, 1.14755e-08, 8.58985e-13, + 1.93877e+01, 3.75887e-04, 1.59953e-08, 1.19600e-12, + 2.46008e+01, 5.00971e-04, 2.20360e-08, 1.65571e-12, + 2.90408e+01, 6.45456e-04, 3.01610e-08, 2.31085e-12, + 3.23701e+01, 8.27330e-04, 4.23216e-08, 3.35508e-12, + 3.49305e+01, 1.05238e-03, 5.92405e-08, 4.87268e-12, + 3.68020e+01, 1.28200e-03, 7.79075e-08, 6.59988e-12, + 3.76194e+01, 1.45174e-03, 9.27975e-08, 8.01634e-12, + 3.72617e+01, 1.52446e-03, 1.00177e-07, 8.74632e-12, + 3.76576e+01, 1.55784e-03, 1.02687e-07, 8.96074e-12, + 4.91245e+01, 1.84545e-03, 1.14505e-07, 9.64022e-12, + 1.17100e+02, 3.32870e-03, 1.70057e-07, 1.27411e-11, + 3.93519e+02, 8.31574e-03, 3.27938e-07, 2.07522e-11, + 1.23314e+03, 2.12665e-02, 6.72506e-07, 3.61691e-11, + 3.12736e+03, 4.71942e-02, 1.26825e-06, 5.97225e-11 }; + + double C25_kpFeM[] = + { 7.05387e-02, 2.70513e-06, 1.33741e-10, 7.96280e-15, + 1.06564e-01, 3.93018e-06, 1.88633e-10, 1.09924e-14, + 1.50619e-01, 5.42584e-06, 2.55756e-10, 1.47090e-14, + 2.05371e-01, 7.28371e-06, 3.39206e-10, 1.93364e-14, + 2.90528e-01, 9.90213e-06, 4.47050e-10, 2.49139e-14, + 3.98319e-01, 1.31460e-05, 5.78557e-10, 3.16454e-14, + 5.44029e-01, 1.73143e-05, 7.40062e-10, 3.96165e-14, + 7.41852e-01, 2.27123e-05, 9.40496e-10, 4.91736e-14, + 1.01111e+00, 2.97427e-05, 1.19128e-09, 6.07485e-14, + 1.37135e+00, 3.87934e-05, 1.50307e-09, 7.47433e-14, + 1.85427e+00, 5.04362e-05, 1.88890e-09, 9.15116e-14, + 2.48538e+00, 6.50566e-05, 2.35529e-09, 1.11141e-13, + 3.28338e+00, 8.28882e-05, 2.90473e-09, 1.33599e-13, + 4.26495e+00, 1.04109e-04, 3.53805e-09, 1.58791e-13, + 5.44209e+00, 1.28847e-04, 4.25649e-09, 1.86722e-13, + 6.82357e+00, 1.57201e-04, 5.06195e-09, 2.17471e-13, + 8.41130e+00, 1.89169e-04, 5.95453e-09, 2.51081e-13, + 1.02033e+01, 2.24714e-04, 6.93482e-09, 2.87663e-13, + 1.22164e+01, 2.64256e-04, 8.01879e-09, 3.27999e-13, + 1.45282e+01, 3.09507e-04, 9.26157e-09, 3.74467e-13, + 1.73262e+01, 3.64447e-04, 1.07851e-08, 4.32120e-13, + 2.09720e+01, 4.36715e-04, 1.28220e-08, 5.10543e-13, + 2.61035e+01, 5.39852e-04, 1.57872e-08, 6.26923e-13, + 3.37725e+01, 6.96147e-04, 2.03646e-08, 8.09666e-13, + 4.55764e+01, 9.38083e-04, 2.75201e-08, 1.09797e-12, + 6.37992e+01, 1.30793e-03, 3.84014e-08, 1.53493e-12, + 9.17796e+01, 1.86084e-03, 5.43135e-08, 2.16276e-12, + 1.34749e+02, 2.67751e-03, 7.69998e-08, 3.03160e-12, + 2.01156e+02, 3.88432e-03, 1.09109e-07, 4.21570e-12, + 3.04328e+02, 5.67395e-03, 1.54550e-07, 5.82179e-12, + 4.64551e+02, 8.32593e-03, 2.18657e-07, 7.98599e-12, + 7.11390e+02, 1.22244e-02, 3.08194e-07, 1.08633e-11, + 1.08442e+03, 1.78487e-02, 4.30797e-07, 1.46043e-11, + 1.62442e+03, 2.56300e-02, 5.92006e-07, 1.92777e-11, + 2.34943e+03, 3.56242e-02, 7.89629e-07, 2.47479e-11 }; + + double C25_kpMg2SiO4[] = + { 1.05240e-01, 2.45433e-07, 2.61677e-12, 4.51929e-17, + 1.32588e-01, 3.09211e-07, 3.29676e-12, 5.69367e-17, + 1.67016e-01, 3.89504e-07, 4.15283e-12, 7.17213e-17, + 2.10360e-01, 4.90585e-07, 5.23055e-12, 9.03341e-17, + 2.71887e-01, 6.34079e-07, 6.76050e-12, 1.16758e-16, + 3.55694e-01, 8.29533e-07, 8.84446e-12, 1.52750e-16, + 4.84933e-01, 1.13094e-06, 1.20582e-11, 2.08253e-16, + 6.99770e-01, 1.63200e-06, 1.74006e-11, 3.00524e-16, + 1.05860e+00, 2.46891e-06, 2.63246e-11, 4.54655e-16, + 1.62903e+00, 3.79938e-06, 4.05116e-11, 6.99697e-16, + 2.54264e+00, 5.93041e-06, 6.32372e-11, 1.09224e-15, + 3.96499e+00, 9.24857e-06, 9.86269e-11, 1.70359e-15, + 6.10655e+00, 1.42452e-05, 1.51927e-10, 2.62446e-15, + 9.28824e+00, 2.16706e-05, 2.31158e-10, 3.99359e-15, + 1.39278e+01, 3.25027e-05, 3.46790e-10, 5.99240e-15, + 2.05413e+01, 4.79530e-05, 5.11839e-10, 8.84697e-15, + 3.00722e+01, 7.02477e-05, 7.50339e-10, 1.29761e-14, + 4.55290e+01, 1.06478e-04, 1.13881e-09, 1.97131e-14, + 7.48333e+01, 1.75301e-04, 1.87829e-09, 3.25565e-14, + 1.29734e+02, 3.04341e-04, 3.26603e-09, 5.66753e-14, + 2.15039e+02, 5.04949e-04, 5.42460e-09, 9.42056e-14, + 3.20373e+02, 7.52945e-04, 8.09632e-09, 1.40698e-13, + 4.30336e+02, 1.01240e-03, 1.08979e-08, 1.89530e-13, + 5.31620e+02, 1.25190e-03, 1.34895e-08, 2.34771e-13, + 6.00659e+02, 1.41538e-03, 1.52608e-08, 2.65718e-13, + 6.07548e+02, 1.43203e-03, 1.54444e-08, 2.68965e-13, + 5.44184e+02, 1.28282e-03, 1.38365e-08, 2.40975e-13, + 4.34292e+02, 1.02387e-03, 1.10444e-08, 1.92359e-13, + 3.13872e+02, 7.40120e-04, 7.98523e-09, 1.39097e-13, + 2.09392e+02, 4.93970e-04, 5.33184e-09, 9.29066e-14, + 1.31415e+02, 3.10355e-04, 3.35361e-09, 5.84810e-14, + 7.92901e+01, 1.87957e-04, 2.03808e-09, 3.56245e-14, + 4.76038e+01, 1.14252e-04, 1.25235e-09, 2.20472e-14, + 3.00283e+01, 7.42825e-05, 8.34278e-10, 1.49154e-14, + 2.10539e+01, 5.48540e-05, 6.37875e-10, 1.16338e-14 }; + + double C25_kpMgSiO3[] = + { 2.19890e-02, 3.41795e-08, 9.45655e-14, 4.23439e-19, + 3.90612e-02, 6.07164e-08, 1.67986e-13, 7.52197e-19, + 6.05539e-02, 9.41245e-08, 2.60417e-13, 1.16608e-18, + 8.76116e-02, 1.36183e-07, 3.76781e-13, 1.68713e-18, + 1.43288e-01, 2.22725e-07, 6.16221e-13, 2.75928e-18, + 2.19266e-01, 3.40825e-07, 9.42974e-13, 4.22240e-18, + 3.36256e-01, 5.22673e-07, 1.44610e-12, 6.47526e-18, + 5.14336e-01, 7.99479e-07, 2.21195e-12, 9.90458e-18, + 7.97217e-01, 1.23919e-06, 3.42851e-12, 1.53521e-17, + 1.25414e+00, 1.94943e-06, 5.39358e-12, 2.41515e-17, + 2.03450e+00, 3.16241e-06, 8.74964e-12, 3.91798e-17, + 3.34649e+00, 5.20178e-06, 1.43922e-11, 6.44481e-17, + 5.45897e+00, 8.48547e-06, 2.34778e-11, 1.05137e-16, + 8.82126e+00, 1.37119e-05, 3.79391e-11, 1.69905e-16, + 1.41827e+01, 2.20461e-05, 6.10001e-11, 2.73202e-16, + 2.28425e+01, 3.55077e-05, 9.82519e-11, 4.40095e-16, + 3.71193e+01, 5.77019e-05, 1.59676e-10, 7.15351e-16, + 6.14319e+01, 9.54994e-05, 2.64297e-10, 1.18434e-15, + 1.03856e+02, 1.61458e-04, 4.46893e-10, 2.00314e-15, + 1.75529e+02, 2.72897e-04, 7.55426e-10, 3.38696e-15, + 2.82103e+02, 4.38604e-04, 1.21423e-09, 5.44494e-15, + 4.14591e+02, 6.44612e-04, 1.78465e-09, 8.00387e-15, + 5.60087e+02, 8.70868e-04, 2.41120e-09, 1.08148e-14, + 7.11212e+02, 1.10590e-03, 3.06203e-09, 1.37338e-14, + 8.41053e+02, 1.30782e-03, 3.62100e-09, 1.62382e-14, + 8.95593e+02, 1.39263e-03, 3.85557e-09, 1.72860e-14, + 8.40674e+02, 1.30722e-03, 3.61884e-09, 1.62210e-14, + 6.96909e+02, 1.08365e-03, 2.99976e-09, 1.34436e-14, + 5.18364e+02, 8.06018e-04, 2.23111e-09, 9.99751e-15, + 3.52974e+02, 5.48846e-04, 1.51920e-09, 6.80696e-15, + 2.24287e+02, 3.48752e-04, 9.65345e-10, 4.32526e-15, + 1.35182e+02, 2.10204e-04, 5.81862e-10, 2.60719e-15, + 7.83444e+01, 1.21833e-04, 3.37284e-10, 1.51159e-15, + 4.41840e+01, 6.87277e-05, 1.90332e-10, 8.53442e-16, + 2.46537e+01, 3.84248e-05, 1.06643e-10, 4.79266e-16 }; + + double C25_kpAC[] = + { 3.27960e-01, 2.60233e-07, 1.15896e-12, 3.41207e-17, + 4.38752e-01, 3.48153e-07, 1.55085e-12, 4.56711e-17, + 5.78230e-01, 4.58837e-07, 2.04421e-12, 6.02121e-17, + 7.53824e-01, 5.98180e-07, 2.66530e-12, 7.85179e-17, + 1.04013e+00, 8.25404e-07, 3.67884e-12, 1.08416e-16, + 1.41735e+00, 1.12479e-06, 5.01451e-12, 1.47828e-16, + 1.95293e+00, 1.54986e-06, 6.91189e-12, 2.03855e-16, + 2.71532e+00, 2.15499e-06, 9.61533e-12, 2.83773e-16, + 3.79678e+00, 3.01350e-06, 1.34554e-11, 3.97470e-16, + 5.29747e+00, 4.20498e-06, 1.87919e-11, 5.55745e-16, + 7.37842e+00, 5.85746e-06, 2.62073e-11, 7.76231e-16, + 1.02169e+01, 8.11222e-06, 3.63532e-11, 1.07888e-15, + 1.40424e+01, 1.11520e-05, 5.00793e-11, 1.48986e-15, + 1.92027e+01, 1.52549e-05, 6.86959e-11, 2.04983e-15, + 2.61627e+01, 2.07929e-05, 9.39920e-11, 2.81528e-15, + 3.55327e+01, 2.82565e-05, 1.28407e-10, 3.86530e-15, + 4.81650e+01, 3.83349e-05, 1.75518e-10, 5.31971e-15, + 6.53244e+01, 5.20561e-05, 2.40904e-10, 7.37173e-15, + 8.87808e+01, 7.08733e-05, 3.33003e-10, 1.03268e-14, + 1.20733e+02, 9.66248e-05, 4.63924e-10, 1.46567e-14, + 1.63674e+02, 1.31491e-04, 6.51645e-10, 2.11366e-14, + 2.20677e+02, 1.78321e-04, 9.26445e-10, 3.11929e-14, + 2.96305e+02, 2.41503e-04, 1.34108e-09, 4.74137e-14, + 3.97405e+02, 3.27522e-04, 1.97072e-09, 7.35006e-14, + 5.32189e+02, 4.43695e-04, 2.88200e-09, 1.12542e-13, + 7.08046e+02, 5.95675e-04, 4.08283e-09, 1.64175e-13, + 9.32526e+02, 7.88039e-04, 5.50980e-09, 2.23600e-13, + 1.21879e+03, 1.02941e-03, 7.08050e-09, 2.84124e-13, + 1.59074e+03, 1.33766e-03, 8.76094e-09, 3.40697e-13, + 2.08510e+03, 1.74270e-03, 1.05986e-08, 3.91613e-13, + 2.75362e+03, 2.28917e-03, 1.27282e-08, 4.38283e-13, + 3.66839e+03, 3.04259e-03, 1.53805e-08, 4.84412e-13, + 4.93379e+03, 4.10065e-03, 1.89004e-08, 5.35144e-13, + 6.70658e+03, 5.60645e-03, 2.37440e-08, 5.95776e-13, + 9.22668e+03, 7.75494e-03, 3.03854e-08, 6.69355e-13 }; + + double C25_kpSiO2D[] = + { 7.60344e-02, 1.95196e-07, 3.66716e-12, 1.92423e-16, + 9.07191e-02, 2.32906e-07, 4.37632e-12, 2.29682e-16, + 1.09206e-01, 2.80380e-07, 5.26909e-12, 2.76586e-16, + 1.32480e-01, 3.40146e-07, 6.39301e-12, 3.35635e-16, + 1.58906e-01, 4.08019e-07, 7.66999e-12, 4.02759e-16, + 1.91564e-01, 4.91897e-07, 9.24810e-12, 4.85715e-16, + 2.30489e-01, 5.91872e-07, 1.11292e-11, 5.84611e-16, + 2.76795e-01, 7.10808e-07, 1.33674e-11, 7.02310e-16, + 3.33075e-01, 8.55378e-07, 1.60886e-11, 8.45443e-16, + 4.05328e-01, 1.04100e-06, 1.95833e-11, 1.02932e-15, + 5.08167e-01, 1.30521e-06, 2.45600e-11, 1.29133e-15, + 6.72485e-01, 1.72749e-06, 3.25210e-11, 1.71095e-15, + 9.48580e-01, 2.43730e-06, 4.59219e-11, 2.41877e-15, + 1.41796e+00, 3.64482e-06, 6.87751e-11, 3.63027e-15, + 2.19521e+00, 5.64613e-06, 1.06783e-10, 5.65494e-15, + 3.46773e+00, 8.92808e-06, 1.69393e-10, 9.00627e-15, + 5.77034e+00, 1.48887e-05, 2.83967e-10, 1.51653e-14, + 1.17273e+01, 3.03917e-05, 5.84644e-10, 3.13500e-14, + 3.16762e+01, 8.23694e-05, 1.59258e-09, 8.53491e-14, + 8.69213e+01, 2.26080e-04, 4.36458e-09, 2.32841e-13, + 1.92500e+02, 5.00291e-04, 9.62913e-09, 5.11437e-13, + 3.36556e+02, 8.73556e-04, 1.67531e-08, 8.86507e-13, + 5.06180e+02, 1.30807e-03, 2.48422e-08, 1.30609e-12, + 7.20631e+02, 1.84289e-03, 3.42245e-08, 1.77586e-12, + 9.76452e+02, 2.46285e-03, 4.43878e-08, 2.26306e-12, + 1.18428e+03, 2.95079e-03, 5.17620e-08, 2.59653e-12, + 1.23545e+03, 3.05120e-03, 5.24657e-08, 2.59989e-12, + 1.10864e+03, 2.72192e-03, 4.61791e-08, 2.26949e-12, + 8.73605e+02, 2.13674e-03, 3.59368e-08, 1.75670e-12, + 6.20107e+02, 1.51303e-03, 2.53058e-08, 1.23288e-12, + 4.05864e+02, 9.88756e-04, 1.64791e-08, 8.01183e-13, + 2.49677e+02, 6.07668e-04, 1.01055e-08, 4.90701e-13, + 1.46540e+02, 3.56444e-04, 5.92003e-09, 2.87265e-13, + 8.30108e+01, 2.01877e-04, 3.35130e-09, 1.62587e-13, + 4.57957e+01, 1.11407e-04, 1.85045e-09, 8.98118e-14 }; + + double C25_kpMgO[] = + { 2.25388e-04, 8.07807e-10, 6.97998e-15, 9.10286e-20, + 4.04965e-04, 1.45145e-09, 1.25417e-14, 1.63564e-19, + 6.31040e-04, 2.26174e-09, 1.95435e-14, 2.54881e-19, + 9.15651e-04, 3.28184e-09, 2.83582e-14, 3.69842e-19, + 1.52197e-03, 5.45504e-09, 4.71373e-14, 6.14765e-19, + 2.37408e-03, 8.50921e-09, 7.35292e-14, 9.58978e-19, + 3.77210e-03, 1.35201e-08, 1.16831e-13, 1.52374e-18, + 6.14351e-03, 2.20201e-08, 1.90284e-13, 2.48178e-18, + 1.01908e-02, 3.65275e-08, 3.15657e-13, 4.11707e-18, + 1.68899e-02, 6.05411e-08, 5.23195e-13, 6.82425e-18, + 2.96134e-02, 1.06156e-07, 9.17483e-13, 1.19682e-17, + 6.10648e-02, 2.18932e-07, 1.89256e-12, 2.46925e-17, + 1.43413e-01, 5.14257e-07, 4.44656e-12, 5.80289e-17, + 3.27427e-01, 1.17431e-06, 1.01561e-11, 1.32572e-16, + 6.39567e-01, 2.29431e-06, 1.98486e-11, 2.59169e-16, + 1.05188e+00, 3.77698e-06, 3.27186e-11, 4.27780e-16, + 1.56137e+00, 5.64036e-06, 4.92651e-11, 6.49403e-16, + 2.95878e+00, 1.08379e-05, 9.64135e-11, 1.29373e-15, + 1.33369e+01, 4.85546e-05, 4.28194e-10, 5.69626e-15, + 7.10715e+01, 2.55311e-04, 2.21076e-09, 2.88829e-14, + 2.54519e+02, 9.07495e-04, 7.77715e-09, 1.00557e-13, + 5.99024e+02, 2.12736e-03, 1.81309e-08, 2.33128e-13, + 9.91502e+02, 3.51313e-03, 2.98462e-08, 3.82528e-13, + 1.23853e+03, 4.38206e-03, 3.71546e-08, 4.75243e-13, + 1.24134e+03, 4.38799e-03, 3.71575e-08, 4.74666e-13, + 1.05053e+03, 3.71132e-03, 3.14012e-08, 4.00789e-13, + 7.82169e+02, 2.76204e-03, 2.33559e-08, 2.97932e-13, + 5.28995e+02, 1.86748e-03, 1.57854e-08, 2.01282e-13, + 3.32978e+02, 1.17527e-03, 9.93166e-09, 1.26606e-13, + 1.98632e+02, 7.00988e-04, 5.92262e-09, 7.54858e-14, + 1.13813e+02, 4.01617e-04, 3.39280e-09, 4.32365e-14, + 6.32536e+01, 2.23189e-04, 1.88528e-09, 2.40230e-14, + 3.43507e+01, 1.21200e-04, 1.02371e-09, 1.30436e-14, + 1.83277e+01, 6.46641e-05, 5.46160e-10, 6.95860e-15, + 9.64683e+00, 3.40355e-05, 2.87461e-10, 3.66245e-15 }; + + double C25_kpFeS[] = + { 5.18089e-02, 4.97944e-08, 1.27767e-13, 7.39409e-19, + 9.98898e-02, 9.60047e-08, 2.46329e-13, 1.42543e-18, + 1.60420e-01, 1.54180e-07, 3.95589e-13, 2.28909e-18, + 2.36623e-01, 2.27418e-07, 5.83496e-13, 3.37637e-18, + 3.67289e-01, 3.53003e-07, 9.05730e-13, 5.24118e-18, + 5.36230e-01, 5.15376e-07, 1.32237e-12, 7.65247e-18, + 7.64209e-01, 7.34494e-07, 1.88465e-12, 1.09071e-17, + 1.04972e+00, 1.00891e-06, 2.58893e-12, 1.49849e-17, + 1.38083e+00, 1.32717e-06, 3.40583e-12, 1.97167e-17, + 1.74377e+00, 1.67607e-06, 4.30174e-12, 2.49099e-17, + 2.10317e+00, 2.02159e-06, 5.18938e-12, 3.00615e-17, + 2.42155e+00, 2.32777e-06, 5.97696e-12, 3.46445e-17, + 2.66826e+00, 2.56519e-06, 6.58920e-12, 3.82277e-17, + 2.81642e+00, 2.70807e-06, 6.96112e-12, 4.04503e-17, + 2.89877e+00, 2.78835e-06, 7.17920e-12, 4.18739e-17, + 3.08081e+00, 2.96627e-06, 7.66777e-12, 4.51307e-17, + 3.69596e+00, 3.56434e-06, 9.27486e-12, 5.54010e-17, + 5.05776e+00, 4.88601e-06, 1.28025e-11, 7.76522e-17, + 7.07898e+00, 6.85096e-06, 1.80991e-11, 1.11855e-16, + 9.20178e+00, 8.93168e-06, 2.39573e-11, 1.53397e-16, + 1.08226e+01, 1.05533e-05, 2.89938e-11, 1.96013e-16, + 1.16924e+01, 1.14675e-05, 3.24020e-11, 2.32497e-16, + 1.19355e+01, 1.17825e-05, 3.42098e-11, 2.58640e-16, + 1.18230e+01, 1.17613e-05, 3.49907e-11, 2.75275e-16, + 1.15929e+01, 1.16487e-05, 3.54453e-11, 2.86649e-16, + 1.13868e+01, 1.16310e-05, 3.63433e-11, 2.99851e-16, + 1.14199e+01, 1.23167e-05, 4.12834e-11, 3.50696e-16, + 1.29371e+01, 1.75436e-05, 7.43145e-11, 6.75730e-16, + 2.05440e+01, 3.98903e-05, 2.16132e-10, 2.04334e-15, + 4.78755e+01, 1.10160e-04, 6.39249e-10, 5.90057e-15, + 1.21252e+02, 2.78758e-04, 1.57840e-09, 1.39121e-14, + 2.69644e+02, 5.88705e-04, 3.18490e-09, 2.68674e-14, + 5.11453e+02, 1.05406e-03, 5.44914e-09, 4.43131e-14, + 8.53209e+02, 1.66585e-03, 8.25940e-09, 6.51454e-14, + 1.29539e+03, 2.40455e-03, 1.14623e-08, 8.80401e-14 }; + + double C25_kpAl2O3[] = + { 9.93250e-04, 1.98179e-11, 3.95420e-19, 7.88967e-27, + 1.81240e-03, 3.61621e-11, 7.21529e-19, 1.43964e-26, + 2.84365e-03, 5.67382e-11, 1.13208e-18, 2.25879e-26, + 4.14191e-03, 8.26420e-11, 1.64892e-18, 3.29004e-26, + 7.18271e-03, 1.43314e-10, 2.85949e-18, 5.70543e-26, + 1.13364e-02, 2.26190e-10, 4.51309e-18, 9.00479e-26, + 1.77361e-02, 3.53881e-10, 7.06085e-18, 1.40883e-25, + 2.59477e-02, 5.17725e-10, 1.03300e-17, 2.06110e-25, + 3.45425e-02, 6.89214e-10, 1.37516e-17, 2.74381e-25, + 4.22006e-02, 8.42014e-10, 1.68004e-17, 3.35212e-25, + 4.71420e-02, 9.40607e-10, 1.87676e-17, 3.74462e-25, + 4.91934e-02, 9.81537e-10, 1.95842e-17, 3.90757e-25, + 5.05162e-02, 1.00793e-09, 2.01109e-17, 4.01264e-25, + 5.78201e-02, 1.15366e-09, 2.30186e-17, 4.59282e-25, + 8.84237e-02, 1.76428e-09, 3.52021e-17, 7.02374e-25, + 1.78786e-01, 3.56725e-09, 7.11761e-17, 1.42015e-24, + 4.36404e-01, 8.70740e-09, 1.73736e-16, 3.46648e-24, + 1.63796e+00, 3.26816e-08, 6.52083e-16, 1.30108e-23, + 8.50817e+00, 1.69760e-07, 3.38716e-15, 6.75828e-23, + 3.92751e+01, 7.83641e-07, 1.56357e-14, 3.11973e-22, + 1.41433e+02, 2.82196e-06, 5.63055e-14, 1.12344e-21, + 3.83709e+02, 7.65599e-06, 1.52757e-13, 3.04791e-21, + 7.70411e+02, 1.53717e-05, 3.06706e-13, 6.11959e-21, + 1.16399e+03, 2.32246e-05, 4.63392e-13, 9.24589e-21, + 1.37566e+03, 2.74481e-05, 5.47662e-13, 1.09273e-20, + 1.33070e+03, 2.65509e-05, 5.29761e-13, 1.05701e-20, + 1.09978e+03, 2.19435e-05, 4.37830e-13, 8.73585e-21, + 8.05638e+02, 1.60746e-05, 3.20730e-13, 6.39941e-21, + 5.38690e+02, 1.07483e-05, 2.14456e-13, 4.27897e-21, + 3.36338e+02, 6.71083e-06, 1.33899e-13, 2.67163e-21, + 1.99460e+02, 3.97975e-06, 7.94065e-14, 1.58437e-21, + 1.13787e+02, 2.27035e-06, 4.52995e-14, 9.03844e-22, + 6.30411e+01, 1.25784e-06, 2.50971e-14, 5.00753e-22, + 3.41529e+01, 6.81441e-07, 1.35965e-14, 2.71286e-22, + 1.81893e+01, 3.62924e-07, 7.24128e-15, 1.44483e-22 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->C25_kpSiM [itab] = C25_kpSiM [itab]; + my_rates->C25_kpFeM [itab] = C25_kpFeM [itab]; + my_rates->C25_kpMg2SiO4 [itab] = C25_kpMg2SiO4 [itab]; + my_rates->C25_kpMgSiO3 [itab] = C25_kpMgSiO3 [itab]; + my_rates->C25_kpAC [itab] = C25_kpAC [itab]; + my_rates->C25_kpSiO2D [itab] = C25_kpSiO2D [itab]; + my_rates->C25_kpMgO [itab] = C25_kpMgO [itab]; + my_rates->C25_kpFeS [itab] = C25_kpFeS [itab]; + my_rates->C25_kpAl2O3 [itab] = C25_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_C30.c b/src/clib/calc_rates_dust_C30.c new file mode 100644 index 00000000..dba58d36 --- /dev/null +++ b/src/clib/calc_rates_dust_C30.c @@ -0,0 +1,460 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_C30(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->C30_r0SiM = malloc(3 * sizeof(double)); + my_chemistry->C30_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->C30_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->C30_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->C30_r0AC = malloc(3 * sizeof(double)); + my_chemistry->C30_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->C30_r0MgO = malloc(3 * sizeof(double)); + my_chemistry->C30_r0FeS = malloc(3 * sizeof(double)); + my_chemistry->C30_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->C30_XC = 4.99965e-02; + my_chemistry->C30_XO = 7.32832e-01; + my_chemistry->C30_XMg = 3.87430e-02; + my_chemistry->C30_XAl = 8.61678e-04; + my_chemistry->C30_XSi = 7.18810e-02; + my_chemistry->C30_XS = 3.70455e-02; + my_chemistry->C30_XFe = 1.45822e-02; + + my_chemistry->C30_fC = 4.93773e-02; + my_chemistry->C30_fO = 7.29130e-01; + my_chemistry->C30_fMg = 3.76731e-02; + my_chemistry->C30_fAl = 8.61678e-04; + my_chemistry->C30_fSi = 4.01269e-02; + my_chemistry->C30_fS = 3.68812e-02; + my_chemistry->C30_fFe = 1.23641e-02; + + my_chemistry->C30_fSiM = 2.91389e-02; + my_chemistry->C30_fFeM = 1.93065e-03; + my_chemistry->C30_fMg2SiO4 = 7.73041e-04; + my_chemistry->C30_fMgSiO3 = 4.17376e-06; + my_chemistry->C30_fAC = 6.19235e-04; + my_chemistry->C30_fSiO2D = 5.27016e-03; + my_chemistry->C30_fMgO = 1.33978e-03; + my_chemistry->C30_fFeS = 4.51744e-04; + my_chemistry->C30_fAl2O3 = 5.79251e-12; + + my_chemistry->C30_r0SiM [0] = 2.56305e-05; + my_chemistry->C30_r0FeM [0] = 2.05800e-05; + my_chemistry->C30_r0Mg2SiO4 [0] = 4.70227e-07; + my_chemistry->C30_r0MgSiO3 [0] = 1.02156e-06; + my_chemistry->C30_r0AC [0] = 1.17005e-06; + my_chemistry->C30_r0SiO2D [0] = 1.62875e-06; + my_chemistry->C30_r0MgO [0] = 2.32229e-06; + my_chemistry->C30_r0FeS [0] = 1.69769e-06; + my_chemistry->C30_r0Al2O3 [0] = 7.63588e-08; + + my_chemistry->C30_r0SiM [1] = 1.02092e-09; + my_chemistry->C30_r0FeM [1] = 5.92424e-10; + my_chemistry->C30_r0Mg2SiO4 [1] = 6.29420e-13; + my_chemistry->C30_r0MgSiO3 [1] = 1.31765e-12; + my_chemistry->C30_r0AC [1] = 2.37154e-12; + my_chemistry->C30_r0SiO2D [1] = 1.12314e-11; + my_chemistry->C30_r0MgO [1] = 1.39783e-11; + my_chemistry->C30_r0FeS [1] = 6.40794e-12; + my_chemistry->C30_r0Al2O3 [1] = 8.88224e-15; + + my_chemistry->C30_r0SiM [2] = 5.78476e-14; + my_chemistry->C30_r0FeM [2] = 2.26690e-14; + my_chemistry->C30_r0Mg2SiO4 [2] = 1.71079e-18; + my_chemistry->C30_r0MgSiO3 [2] = 2.63083e-18; + my_chemistry->C30_r0AC [2] = 7.59875e-18; + my_chemistry->C30_r0SiO2D [2] = 1.91031e-16; + my_chemistry->C30_r0MgO [2] = 1.49800e-16; + my_chemistry->C30_r0FeS [2] = 4.40126e-17; + my_chemistry->C30_r0Al2O3 [2] = 1.42247e-21; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->C30_kpSiM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpMgO = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpFeS = malloc(NTd * Nmom * sizeof(double)); + my_rates->C30_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double C30_kpSiM[] = + { 1.52613e-01, 3.87036e-06, 1.51475e-10, 8.34686e-15, + 1.92410e-01, 4.88554e-06, 1.91604e-10, 1.05937e-14, + 2.42503e-01, 6.16264e-06, 2.42001e-10, 1.34057e-14, + 3.05564e-01, 7.77004e-06, 3.05397e-10, 1.69392e-14, + 3.85174e-01, 9.80462e-06, 3.86046e-10, 2.14732e-14, + 4.85438e-01, 1.23675e-05, 4.87634e-10, 2.71828e-14, + 6.11833e-01, 1.56019e-05, 6.16102e-10, 3.44270e-14, + 7.71157e-01, 1.96838e-05, 7.78585e-10, 4.36231e-14, + 9.71669e-01, 2.48269e-05, 9.83743e-10, 5.52763e-14, + 1.22169e+00, 3.12457e-05, 1.24021e-09, 6.98829e-14, + 1.51883e+00, 3.88844e-05, 1.54619e-09, 8.73862e-14, + 1.83610e+00, 4.70620e-05, 1.87584e-09, 1.06471e-13, + 2.15867e+00, 5.54249e-05, 2.21779e-09, 1.26800e-13, + 2.56252e+00, 6.59468e-05, 2.65228e-09, 1.53070e-13, + 3.24657e+00, 8.37697e-05, 3.38561e-09, 1.97020e-13, + 4.37158e+00, 1.13090e-04, 4.58835e-09, 2.68525e-13, + 5.89356e+00, 1.52861e-04, 6.22099e-09, 3.65325e-13, + 7.62770e+00, 1.98484e-04, 8.10272e-09, 4.76950e-13, + 9.48448e+00, 2.48132e-04, 1.01763e-08, 6.00571e-13, + 1.17614e+01, 3.11117e-04, 1.28785e-08, 7.63878e-13, + 1.52604e+01, 4.11692e-04, 1.73236e-08, 1.03683e-12, + 2.04857e+01, 5.67120e-04, 2.43755e-08, 1.47603e-12, + 2.67121e+01, 7.65926e-04, 3.38756e-08, 2.08532e-12, + 3.30214e+01, 1.00600e-03, 4.67023e-08, 2.95970e-12, + 3.94796e+01, 1.32148e-03, 6.59032e-08, 4.35947e-12, + 4.60630e+01, 1.71870e-03, 9.26057e-08, 6.41018e-12, + 5.17888e+01, 2.12529e-03, 1.22060e-07, 8.76593e-12, + 5.52863e+01, 2.42692e-03, 1.45553e-07, 1.07154e-11, + 5.60930e+01, 2.55895e-03, 1.57221e-07, 1.17347e-11, + 5.70683e+01, 2.61927e-03, 1.61476e-07, 1.20713e-11, + 7.25749e+01, 3.09971e-03, 1.82166e-07, 1.32162e-11, + 1.59194e+02, 5.49929e-03, 2.77545e-07, 1.82852e-11, + 4.83739e+02, 1.31658e-02, 5.43977e-07, 3.13196e-11, + 1.39550e+03, 3.19882e-02, 1.11499e-06, 5.65773e-11, + 3.29912e+03, 6.76125e-02, 2.08154e-06, 9.54501e-11 }; + + double C30_kpFeM[] = + { 7.21495e-02, 2.58300e-06, 1.19134e-10, 6.77090e-15, + 1.09797e-01, 3.79107e-06, 1.69411e-10, 9.39020e-15, + 1.55805e-01, 5.26522e-06, 2.30859e-10, 1.26025e-14, + 2.12966e-01, 7.09577e-06, 3.07229e-10, 1.66015e-14, + 3.02975e-01, 9.74053e-06, 4.08459e-10, 2.15040e-14, + 4.17015e-01, 1.30295e-05, 5.32431e-10, 2.74392e-14, + 5.71703e-01, 1.73021e-05, 6.86687e-10, 3.45374e-14, + 7.82114e-01, 2.28860e-05, 8.80449e-10, 4.31318e-14, + 1.06869e+00, 3.02137e-05, 1.12556e-09, 5.36402e-14, + 1.45194e+00, 3.97008e-05, 1.43310e-09, 6.64513e-14, + 1.96519e+00, 5.19736e-05, 1.81745e-09, 8.19495e-14, + 2.63479e+00, 6.74573e-05, 2.28640e-09, 1.00267e-13, + 3.47952e+00, 8.64064e-05, 2.84327e-09, 1.21406e-13, + 4.51582e+00, 1.09014e-04, 3.48958e-09, 1.45307e-13, + 5.75506e+00, 1.35409e-04, 4.22673e-09, 1.71980e-13, + 7.20522e+00, 1.65686e-04, 5.05643e-09, 2.01492e-13, + 8.86719e+00, 1.99826e-04, 5.97834e-09, 2.33868e-13, + 1.07378e+01, 2.37775e-04, 6.99239e-09, 2.69183e-13, + 1.28337e+01, 2.79956e-04, 8.11382e-09, 3.08137e-13, + 1.52347e+01, 3.28163e-04, 9.39756e-09, 3.52929e-13, + 1.81342e+01, 3.86588e-04, 1.09665e-08, 4.08289e-13, + 2.19061e+01, 4.63288e-04, 1.30553e-08, 4.83202e-13, + 2.72090e+01, 5.72531e-04, 1.60822e-08, 5.93756e-13, + 3.51270e+01, 7.37785e-04, 2.07358e-08, 7.66520e-13, + 4.72945e+01, 9.93265e-04, 2.79935e-08, 1.03837e-12, + 6.60183e+01, 1.38363e-03, 3.90367e-08, 1.45073e-12, + 9.46224e+01, 1.96740e-03, 5.52478e-08, 2.04604e-12, + 1.38263e+02, 2.83025e-03, 7.85071e-08, 2.87658e-12, + 2.05210e+02, 4.10585e-03, 1.11674e-07, 4.02015e-12, + 3.08399e+02, 5.99700e-03, 1.58965e-07, 5.58896e-12, + 4.67338e+02, 8.79616e-03, 2.26155e-07, 7.72827e-12, + 7.10129e+02, 1.29022e-02, 3.20597e-07, 1.06077e-11, + 1.07381e+03, 1.88070e-02, 4.50609e-07, 1.43975e-11, + 1.59524e+03, 2.69407e-02, 6.22216e-07, 1.91854e-11, + 2.28747e+03, 3.73289e-02, 8.32996e-07, 2.48404e-11 }; + + double C30_kpMg2SiO4[] = + { 1.05240e-01, 4.94867e-08, 6.62401e-14, 1.80043e-19, + 1.32588e-01, 6.23464e-08, 8.34533e-14, 2.26830e-19, + 1.67016e-01, 7.85357e-08, 1.05123e-13, 2.85730e-19, + 2.10360e-01, 9.89168e-08, 1.32405e-13, 3.59881e-19, + 2.71887e-01, 1.27849e-07, 1.71131e-13, 4.65142e-19, + 3.55694e-01, 1.67257e-07, 2.23881e-13, 6.08518e-19, + 4.84932e-01, 2.28028e-07, 3.05226e-13, 8.29619e-19, + 6.99767e-01, 3.29050e-07, 4.40448e-13, 1.19716e-18, + 1.05860e+00, 4.97781e-07, 6.66304e-13, 1.81105e-18, + 1.62902e+00, 7.66009e-07, 1.02534e-12, 2.78694e-18, + 2.54260e+00, 1.19560e-06, 1.60037e-12, 4.34992e-18, + 3.96488e+00, 1.86440e-06, 2.49561e-12, 6.78334e-18, + 6.10630e+00, 2.87136e-06, 3.84349e-12, 1.04472e-17, + 9.28767e+00, 4.36734e-06, 5.84598e-12, 1.58906e-17, + 1.39265e+01, 6.54868e-06, 8.76595e-12, 2.38284e-17, + 2.05383e+01, 9.65780e-06, 1.29279e-11, 3.51435e-17, + 3.00651e+01, 1.41377e-05, 1.89253e-11, 5.14515e-17, + 4.55105e+01, 2.14011e-05, 2.86497e-11, 7.79011e-17, + 7.47848e+01, 3.51681e-05, 4.70833e-11, 1.28054e-16, + 1.29623e+02, 6.09573e-05, 8.16150e-11, 2.22014e-16, + 2.14824e+02, 1.01026e-04, 1.35269e-10, 3.68020e-16, + 3.20010e+02, 1.50495e-04, 2.01516e-10, 5.48326e-16, + 4.29781e+02, 2.02124e-04, 2.70665e-10, 7.36593e-16, + 5.30850e+02, 2.49665e-04, 3.34350e-10, 9.10050e-16, + 5.99723e+02, 2.82064e-04, 3.77759e-10, 1.02832e-15, + 6.06569e+02, 2.85288e-04, 3.82090e-10, 1.04017e-15, + 5.43292e+02, 2.55531e-04, 3.42243e-10, 9.31723e-16, + 4.33571e+02, 2.03926e-04, 2.73131e-10, 7.43589e-16, + 3.13340e+02, 1.47377e-04, 1.97394e-10, 5.37419e-16, + 2.09022e+02, 9.83146e-05, 1.31685e-10, 3.58547e-16, + 1.31159e+02, 6.16930e-05, 8.26409e-11, 2.25056e-16, + 7.90789e+01, 3.72049e-05, 4.98596e-11, 1.35886e-16, + 4.73566e+01, 2.23007e-05, 2.99370e-11, 8.18168e-17, + 2.96727e+01, 1.40105e-05, 1.88993e-11, 5.20353e-17, + 2.05268e+01, 9.75253e-06, 1.32995e-11, 3.71721e-17 }; + + double C30_kpMgSiO3[] = + { 2.19890e-02, 2.24631e-08, 2.89738e-14, 5.78493e-20, + 3.90612e-02, 3.99034e-08, 5.14691e-14, 1.02764e-19, + 6.05539e-02, 6.18594e-08, 7.97889e-14, 1.59308e-19, + 8.76116e-02, 8.95004e-08, 1.15442e-13, 2.30492e-19, + 1.43288e-01, 1.46377e-07, 1.88803e-13, 3.76970e-19, + 2.19266e-01, 2.23993e-07, 2.88916e-13, 5.76861e-19, + 3.36256e-01, 3.43505e-07, 4.43068e-13, 8.84648e-19, + 5.14336e-01, 5.25424e-07, 6.77716e-13, 1.35317e-18, + 7.97217e-01, 8.14404e-07, 1.05046e-12, 2.09745e-18, + 1.25414e+00, 1.28118e-06, 1.65253e-12, 3.29971e-18, + 2.03450e+00, 2.07836e-06, 2.68078e-12, 5.35315e-18, + 3.34648e+00, 3.41863e-06, 4.40956e-12, 8.80595e-18, + 5.45894e+00, 5.57665e-06, 7.19317e-12, 1.43665e-17, + 8.82120e+00, 9.01141e-06, 1.16237e-11, 2.32195e-17, + 1.41826e+01, 1.44884e-05, 1.86888e-11, 3.73434e-17, + 2.28421e+01, 2.33348e-05, 3.01009e-11, 6.01739e-17, + 3.71183e+01, 3.79191e-05, 4.89167e-11, 9.78570e-17, + 6.14292e+01, 6.27552e-05, 8.09620e-11, 1.62128e-16, + 1.03850e+02, 1.06093e-04, 1.36885e-10, 2.74448e-16, + 1.75514e+02, 1.79307e-04, 2.31368e-10, 4.64387e-16, + 2.82073e+02, 2.88172e-04, 3.71865e-10, 7.46941e-16, + 4.14542e+02, 4.23507e-04, 5.46530e-10, 1.09837e-15, + 5.60007e+02, 5.72126e-04, 7.38347e-10, 1.48437e-15, + 7.11091e+02, 7.26489e-04, 9.37565e-10, 1.88456e-15, + 8.40894e+02, 8.59108e-04, 1.10867e-09, 2.22674e-15, + 8.95416e+02, 9.14814e-04, 1.18049e-09, 2.36840e-15, + 8.40506e+02, 8.58713e-04, 1.10802e-09, 2.22074e-15, + 6.96770e+02, 7.11863e-04, 9.18488e-10, 1.83938e-15, + 5.18262e+02, 5.29487e-04, 6.83149e-10, 1.36732e-15, + 3.52905e+02, 3.60548e-04, 4.65172e-10, 9.30726e-16, + 2.24242e+02, 2.29099e-04, 2.95579e-10, 5.91332e-16, + 1.35153e+02, 1.38081e-04, 1.78153e-10, 3.56469e-16, + 7.83239e+01, 8.00228e-05, 1.03253e-10, 2.06735e-16, + 4.41660e+01, 4.51272e-05, 5.82391e-11, 1.16797e-16, + 2.46140e+01, 2.51643e-05, 3.25109e-11, 6.54871e-17 }; + + double C30_kpAC[] = + { 3.27960e-01, 3.83729e-07, 7.77768e-13, 2.49208e-18, + 4.38752e-01, 5.13360e-07, 1.04052e-12, 3.33400e-18, + 5.78230e-01, 6.76557e-07, 1.37130e-12, 4.39392e-18, + 7.53823e-01, 8.82009e-07, 1.78773e-12, 5.72828e-18, + 1.04013e+00, 1.21701e-06, 2.46677e-12, 7.90427e-18, + 1.41736e+00, 1.65839e-06, 3.36142e-12, 1.07712e-17, + 1.95293e+00, 2.28504e-06, 4.63158e-12, 1.48415e-17, + 2.71531e+00, 3.17707e-06, 6.43967e-12, 2.06359e-17, + 3.79677e+00, 4.44245e-06, 9.00459e-12, 2.88564e-17, + 5.29746e+00, 6.19839e-06, 1.25639e-11, 4.02650e-17, + 7.37839e+00, 8.63325e-06, 1.74996e-11, 5.60866e-17, + 1.02169e+01, 1.19546e-05, 2.42326e-11, 7.76741e-17, + 1.40423e+01, 1.64308e-05, 3.33069e-11, 1.06774e-16, + 1.92025e+01, 2.24692e-05, 4.55495e-11, 1.46048e-16, + 2.61625e+01, 3.06137e-05, 6.20638e-11, 1.99051e-16, + 3.55322e+01, 4.15788e-05, 8.43006e-11, 2.70467e-16, + 4.81640e+01, 5.63626e-05, 1.14288e-10, 3.66871e-16, + 6.53224e+01, 7.64461e-05, 1.55039e-10, 4.98051e-16, + 8.87770e+01, 1.03904e-04, 2.10775e-10, 6.77818e-16, + 1.20724e+02, 1.41310e-04, 2.86753e-10, 9.23530e-16, + 1.63658e+02, 1.91596e-04, 3.88991e-10, 1.25555e-15, + 2.20645e+02, 2.58372e-04, 5.24942e-10, 1.69987e-15, + 2.96236e+02, 3.47007e-04, 7.05751e-10, 2.29590e-15, + 3.97277e+02, 4.65581e-04, 9.48153e-10, 3.10191e-15, + 5.32000e+02, 6.23846e-04, 1.27229e-09, 4.18567e-15, + 7.07873e+02, 8.30738e-04, 1.69662e-09, 5.60591e-15, + 9.32623e+02, 1.09569e-03, 2.24083e-09, 7.42175e-15, + 1.21977e+03, 1.43532e-03, 2.93992e-09, 9.74128e-15, + 1.59377e+03, 1.87988e-03, 3.85840e-09, 1.27719e-14, + 2.09261e+03, 2.47712e-03, 5.09977e-09, 1.68549e-14, + 2.77023e+03, 3.29669e-03, 6.81899e-09, 2.25141e-14, + 3.70299e+03, 4.44048e-03, 9.24971e-09, 3.05579e-14, + 5.00261e+03, 6.06097e-03, 1.27486e-08, 4.22365e-14, + 6.83605e+03, 8.38300e-03, 1.78358e-08, 5.93501e-14, + 9.45120e+03, 1.17154e-02, 2.51744e-08, 8.40301e-14 }; + + double C30_kpSiO2D[] = + { 7.60354e-02, 1.23833e-07, 8.53754e-13, 1.45191e-17, + 9.07201e-02, 1.47751e-07, 1.01868e-12, 1.73242e-17, + 1.09207e-01, 1.77861e-07, 1.22631e-12, 2.08557e-17, + 1.32481e-01, 2.15768e-07, 1.48770e-12, 2.53015e-17, + 1.58907e-01, 2.58811e-07, 1.78454e-12, 3.03507e-17, + 1.91564e-01, 3.12003e-07, 2.15137e-12, 3.65904e-17, + 2.30490e-01, 3.75405e-07, 2.58860e-12, 4.40274e-17, + 2.76795e-01, 4.50827e-07, 3.10875e-12, 5.28751e-17, + 3.33074e-01, 5.42499e-07, 3.74099e-12, 6.36301e-17, + 4.05326e-01, 6.60191e-07, 4.55275e-12, 7.74389e-17, + 5.08163e-01, 8.27703e-07, 5.70817e-12, 9.70950e-17, + 6.72477e-01, 1.09537e-06, 7.55468e-12, 1.28511e-16, + 9.48561e-01, 1.54515e-06, 1.06581e-11, 1.81319e-16, + 1.41791e+00, 2.30989e-06, 1.59363e-11, 2.71154e-16, + 2.19508e+00, 3.57636e-06, 2.46813e-11, 4.20045e-16, + 3.46738e+00, 5.65063e-06, 3.90198e-11, 6.64369e-16, + 5.76921e+00, 9.40776e-06, 6.50678e-11, 1.10919e-15, + 1.17225e+01, 1.91430e-05, 1.32874e-10, 2.27105e-15, + 3.16576e+01, 5.17610e-05, 3.60367e-10, 6.17301e-15, + 8.68678e+01, 1.42065e-04, 9.89621e-10, 1.69586e-14, + 1.92388e+02, 3.14591e-04, 2.19062e-09, 3.75294e-14, + 3.36374e+02, 5.49866e-04, 3.82570e-09, 6.54980e-14, + 5.05999e+02, 8.26100e-04, 5.72796e-09, 9.78085e-14, + 7.20701e+02, 1.17289e-03, 8.06418e-09, 1.36816e-13, + 9.77142e+02, 1.58336e-03, 1.07627e-08, 1.81003e-13, + 1.18576e+03, 1.91391e-03, 1.28756e-08, 2.14810e-13, + 1.23749e+03, 1.99168e-03, 1.32966e-08, 2.20518e-13, + 1.11076e+03, 1.78423e-03, 1.18503e-08, 1.95740e-13, + 8.75424e+02, 1.40444e-03, 9.29642e-09, 1.53150e-13, + 6.21466e+02, 9.96201e-04, 6.57984e-09, 1.08212e-13, + 4.06780e+02, 6.51722e-04, 4.29860e-09, 7.06171e-14, + 2.50252e+02, 4.00808e-04, 2.64130e-09, 4.33611e-14, + 1.46882e+02, 2.35201e-04, 1.54913e-09, 2.54207e-14, + 8.32048e+01, 1.33228e-04, 8.77332e-10, 1.43944e-14, + 4.59015e+01, 7.35091e-05, 4.84195e-10, 7.94538e-15 }; + + double C30_kpMgO[] = + { 2.25389e-04, 5.23412e-10, 3.15038e-15, 3.37599e-20, + 4.04967e-04, 9.40443e-10, 5.66055e-15, 6.06603e-20, + 6.31042e-04, 1.46545e-09, 8.82067e-15, 9.45260e-20, + 9.15653e-04, 2.12641e-09, 1.27990e-14, 1.37160e-19, + 1.52197e-03, 3.53447e-09, 2.12745e-14, 2.27991e-19, + 2.37407e-03, 5.51331e-09, 3.31857e-14, 3.55642e-19, + 3.77209e-03, 8.75995e-09, 5.27284e-14, 5.65083e-19, + 6.14348e-03, 1.42671e-08, 8.58786e-14, 9.20363e-19, + 1.01907e-02, 2.36663e-08, 1.42459e-13, 1.52677e-18, + 1.68897e-02, 3.92242e-08, 2.36116e-13, 2.53063e-18, + 2.96125e-02, 6.87744e-08, 4.14030e-13, 4.43787e-18, + 6.10613e-02, 1.41824e-07, 8.53932e-13, 9.15481e-18, + 1.43400e-01, 3.33097e-07, 2.00598e-12, 2.15106e-17, + 3.27386e-01, 7.60540e-07, 4.58100e-12, 4.91345e-17, + 6.39460e-01, 1.48568e-06, 8.95096e-12, 9.60338e-17, + 1.05151e+00, 2.44421e-06, 1.47414e-11, 1.58361e-16, + 1.55897e+00, 3.63523e-06, 2.20702e-11, 2.39002e-16, + 2.94595e+00, 6.92078e-06, 4.26541e-11, 4.70201e-16, + 1.32939e+01, 3.11374e-05, 1.90589e-10, 2.08296e-15, + 7.10280e+01, 1.65213e-04, 9.96517e-10, 1.06988e-14, + 2.54734e+02, 5.90224e-04, 3.53091e-09, 3.75292e-14, + 5.99997e+02, 1.38734e-03, 8.26333e-09, 8.73603e-14, + 9.93558e+02, 2.29460e-03, 1.36329e-08, 1.43684e-13, + 1.24146e+03, 2.86493e-03, 1.69946e-08, 1.78772e-13, + 1.24450e+03, 2.87058e-03, 1.70110e-08, 1.78725e-13, + 1.05332e+03, 2.42888e-03, 1.43842e-08, 1.51004e-13, + 7.84315e+02, 1.80814e-03, 1.07031e-08, 1.12298e-13, + 5.30478e+02, 1.22276e-03, 7.23576e-09, 7.58903e-14, + 3.33924e+02, 7.69623e-04, 4.55334e-09, 4.77443e-14, + 1.99202e+02, 4.59084e-04, 2.71568e-09, 2.84703e-14, + 1.14141e+02, 2.63040e-04, 1.55583e-09, 1.63087e-14, + 6.34373e+01, 1.46185e-04, 8.64588e-10, 9.06207e-15, + 3.44508e+01, 7.93863e-05, 4.69493e-10, 4.92062e-15, + 1.83812e+01, 4.23560e-05, 2.50488e-10, 2.62517e-15, + 9.67501e+00, 2.22941e-05, 1.31841e-10, 1.38170e-15 }; + + double C30_kpFeS[] = + { 5.18102e-02, 8.79700e-08, 3.32172e-13, 2.28308e-18, + 9.98920e-02, 1.69607e-07, 6.40403e-13, 4.40131e-18, + 1.60423e-01, 2.72381e-07, 1.02844e-12, 7.06800e-18, + 2.36628e-01, 4.01766e-07, 1.51696e-12, 1.04252e-17, + 3.67296e-01, 6.23631e-07, 2.35471e-12, 1.61832e-17, + 5.36243e-01, 9.10491e-07, 3.43791e-12, 2.36285e-17, + 7.64229e-01, 1.29761e-06, 4.89979e-12, 3.36782e-17, + 1.04975e+00, 1.78244e-06, 6.73094e-12, 4.62695e-17, + 1.38087e+00, 2.34473e-06, 8.85504e-12, 6.08809e-17, + 1.74385e+00, 2.96123e-06, 1.11849e-11, 7.69178e-17, + 2.10328e+00, 3.57180e-06, 1.34937e-11, 9.28279e-17, + 2.42172e+00, 4.11304e-06, 1.55431e-11, 1.06984e-16, + 2.66854e+00, 4.53297e-06, 1.71379e-11, 1.18057e-16, + 2.81685e+00, 4.78622e-06, 1.81100e-11, 1.24934e-16, + 2.89955e+00, 4.92990e-06, 1.86888e-11, 1.29362e-16, + 3.08249e+00, 5.24916e-06, 1.99900e-11, 1.39496e-16, + 3.69977e+00, 6.31698e-06, 2.42367e-11, 1.71353e-16, + 5.06558e+00, 8.67290e-06, 3.35347e-11, 2.40280e-16, + 7.09332e+00, 1.21816e-05, 4.75377e-11, 3.46171e-16, + 9.22649e+00, 1.59270e-05, 6.32195e-11, 4.74390e-16, + 1.08624e+01, 1.89007e-05, 7.70051e-11, 6.04198e-16, + 1.17514e+01, 2.06434e-05, 8.66021e-11, 7.12327e-16, + 1.20172e+01, 2.13237e-05, 9.19108e-11, 7.86989e-16, + 1.19350e+01, 2.14078e-05, 9.44200e-11, 8.32977e-16, + 1.17499e+01, 2.13514e-05, 9.60658e-11, 8.64823e-16, + 1.16255e+01, 2.15518e-05, 9.90976e-11, 9.04821e-16, + 1.19573e+01, 2.36139e-05, 1.14559e-10, 1.06630e-15, + 1.51193e+01, 3.80077e-05, 2.17630e-10, 2.11441e-15, + 2.88990e+01, 9.93223e-05, 6.64795e-10, 6.60023e-15, + 7.41785e+01, 2.87865e-04, 1.99265e-09, 1.93332e-14, + 1.88656e+02, 7.26466e-04, 4.90072e-09, 4.57065e-14, + 4.09136e+02, 1.50900e-03, 9.80616e-09, 8.81118e-14, + 7.53739e+02, 2.65184e-03, 1.66314e-08, 1.44869e-13, + 1.22335e+03, 4.11549e-03, 2.50007e-08, 2.12244e-13, + 1.81062e+03, 5.83587e-03, 3.44214e-08, 2.85851e-13 }; + + double C30_kpAl2O3[] = + { 9.93250e-04, 7.58434e-11, 8.82228e-18, 1.41287e-24, + 1.81240e-03, 1.38393e-10, 1.60982e-17, 2.57809e-24, + 2.84365e-03, 2.17138e-10, 2.52580e-17, 4.04502e-24, + 4.14191e-03, 3.16271e-10, 3.67894e-17, 5.89176e-24, + 7.18271e-03, 5.48463e-10, 6.37986e-17, 1.02172e-23, + 1.13364e-02, 8.65631e-10, 1.00692e-16, 1.61257e-23, + 1.77361e-02, 1.35430e-09, 1.57536e-16, 2.52291e-23, + 2.59477e-02, 1.98134e-09, 2.30474e-16, 3.69100e-23, + 3.45425e-02, 2.63763e-09, 3.06815e-16, 4.91359e-23, + 4.22006e-02, 3.22239e-09, 3.74836e-16, 6.00294e-23, + 4.71420e-02, 3.59971e-09, 4.18726e-16, 6.70583e-23, + 4.91934e-02, 3.75635e-09, 4.36947e-16, 6.99764e-23, + 5.05162e-02, 3.85735e-09, 4.48697e-16, 7.18580e-23, + 5.78201e-02, 4.41508e-09, 5.13572e-16, 8.22477e-23, + 8.84237e-02, 6.75193e-09, 7.85401e-16, 1.25781e-22, + 1.78786e-01, 1.36519e-08, 1.58802e-15, 2.54319e-22, + 4.36405e-01, 3.33234e-08, 3.87627e-15, 6.20781e-22, + 1.63797e+00, 1.25074e-07, 1.45490e-14, 2.33003e-21, + 8.50820e+00, 6.49679e-07, 7.55727e-14, 1.21029e-20, + 3.92752e+01, 2.99901e-06, 3.48854e-13, 5.58686e-20, + 1.41437e+02, 1.08001e-05, 1.25630e-12, 2.01195e-19, + 3.83709e+02, 2.92996e-05, 3.40821e-12, 5.45820e-19, + 7.70412e+02, 5.88278e-05, 6.84300e-12, 1.09590e-18, + 1.16399e+03, 8.88808e-05, 1.03388e-11, 1.65574e-18, + 1.37566e+03, 1.05044e-04, 1.22190e-11, 1.95685e-18, + 1.33070e+03, 1.01611e-04, 1.18196e-11, 1.89289e-18, + 1.09978e+03, 8.39785e-05, 9.76864e-12, 1.56444e-18, + 8.05639e+02, 6.15177e-05, 7.15589e-12, 1.14600e-18, + 5.38690e+02, 4.11337e-05, 4.78477e-12, 7.66273e-19, + 3.36338e+02, 2.56824e-05, 2.98743e-12, 4.78432e-19, + 1.99460e+02, 1.52305e-05, 1.77165e-12, 2.83727e-19, + 1.13787e+02, 8.68865e-06, 1.01068e-12, 1.61859e-19, + 6.30411e+01, 4.81374e-06, 5.59946e-13, 8.96744e-20, + 3.41529e+01, 2.60788e-06, 3.03354e-13, 4.85817e-20, + 1.81893e+01, 1.38891e-06, 1.61561e-13, 2.58738e-20 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->C30_kpSiM [itab] = C30_kpSiM [itab]; + my_rates->C30_kpFeM [itab] = C30_kpFeM [itab]; + my_rates->C30_kpMg2SiO4 [itab] = C30_kpMg2SiO4 [itab]; + my_rates->C30_kpMgSiO3 [itab] = C30_kpMgSiO3 [itab]; + my_rates->C30_kpAC [itab] = C30_kpAC [itab]; + my_rates->C30_kpSiO2D [itab] = C30_kpSiO2D [itab]; + my_rates->C30_kpMgO [itab] = C30_kpMgO [itab]; + my_rates->C30_kpFeS [itab] = C30_kpFeS [itab]; + my_rates->C30_kpAl2O3 [itab] = C30_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_F13.c b/src/clib/calc_rates_dust_F13.c new file mode 100644 index 00000000..f1f3b093 --- /dev/null +++ b/src/clib/calc_rates_dust_F13.c @@ -0,0 +1,372 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_F13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->F13_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->F13_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->F13_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->F13_r0Fe3O4 = malloc(3 * sizeof(double)); + my_chemistry->F13_r0AC = malloc(3 * sizeof(double)); + my_chemistry->F13_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->F13_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->F13_XC = 6.69235e-01; + my_chemistry->F13_XO = 3.30556e-01; + my_chemistry->F13_XMg = 1.86824e-04; + my_chemistry->F13_XAl = 1.97017e-07; + my_chemistry->F13_XSi = 1.30184e-05; + my_chemistry->F13_XS = 0.00000e+00; + my_chemistry->F13_XFe = 8.90341e-06; + + my_chemistry->F13_fC = 4.93693e-01; + my_chemistry->F13_fO = 3.30556e-01; + my_chemistry->F13_fMg = 1.86824e-04; + my_chemistry->F13_fAl = 1.97017e-07; + my_chemistry->F13_fSi = 1.30184e-05; + my_chemistry->F13_fS = 0.00000e+00; + my_chemistry->F13_fFe = 8.90341e-06; + + my_chemistry->F13_fFeM = 6.31648e-26; + my_chemistry->F13_fMg2SiO4 = 2.06081e-16; + my_chemistry->F13_fMgSiO3 = 3.19262e-15; + my_chemistry->F13_fFe3O4 = 4.37192e-15; + my_chemistry->F13_fAC = 1.75542e-01; + my_chemistry->F13_fSiO2D = 1.92019e-16; + my_chemistry->F13_fAl2O3 = 6.23283e-17; + + my_chemistry->F13_r0FeM [0] = 4.02937e-08; + my_chemistry->F13_r0Mg2SiO4 [0] = 4.03307e-08; + my_chemistry->F13_r0MgSiO3 [0] = 4.03157e-08; + my_chemistry->F13_r0Fe3O4 [0] = 4.03312e-08; + my_chemistry->F13_r0AC [0] = 6.60867e-06; + my_chemistry->F13_r0SiO2D [0] = 4.03146e-08; + my_chemistry->F13_r0Al2O3 [0] = 4.03146e-08; + + my_chemistry->F13_r0FeM [1] = 1.67044e-15; + my_chemistry->F13_r0Mg2SiO4 [1] = 1.67330e-15; + my_chemistry->F13_r0MgSiO3 [1] = 1.67182e-15; + my_chemistry->F13_r0Fe3O4 [1] = 1.67336e-15; + my_chemistry->F13_r0AC [1] = 5.49310e-11; + my_chemistry->F13_r0SiO2D [1] = 1.67171e-15; + my_chemistry->F13_r0Al2O3 [1] = 1.67171e-15; + + my_chemistry->F13_r0FeM [2] = 7.11477e-23; + my_chemistry->F13_r0Mg2SiO4 [2] = 7.13316e-23; + my_chemistry->F13_r0MgSiO3 [2] = 7.12190e-23; + my_chemistry->F13_r0Fe3O4 [2] = 7.13357e-23; + my_chemistry->F13_r0AC [2] = 5.25955e-16; + my_chemistry->F13_r0SiO2D [2] = 7.12105e-23; + my_chemistry->F13_r0Al2O3 [2] = 7.12106e-23; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->F13_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->F13_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F13_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F13_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F13_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->F13_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->F13_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double F13_kpFeM[] = + { 1.23621e-05, 4.98941e-13, 2.07173e-20, 8.83710e-28, + 2.19539e-05, 8.86065e-13, 3.67916e-20, 1.56937e-27, + 3.40291e-05, 1.37342e-12, 5.70280e-20, 2.43256e-27, + 4.92310e-05, 1.98698e-12, 8.25041e-20, 3.51925e-27, + 8.08514e-05, 3.26317e-12, 1.35494e-19, 5.77953e-27, + 1.25020e-04, 5.04574e-12, 2.09508e-19, 8.93651e-27, + 1.96586e-04, 7.93387e-12, 3.29418e-19, 1.40509e-26, + 3.14491e-04, 1.26917e-11, 5.26937e-19, 2.24747e-26, + 5.06850e-04, 2.04532e-11, 8.49130e-19, 3.62146e-26, + 8.07286e-04, 3.25749e-11, 1.35229e-18, 5.76710e-26, + 1.28668e-03, 5.19155e-11, 2.15506e-18, 9.19009e-26, + 2.05241e-03, 8.28056e-11, 3.43709e-18, 1.46562e-25, + 3.27026e-03, 1.31928e-10, 5.47555e-18, 2.33466e-25, + 5.23898e-03, 2.11325e-10, 8.76988e-18, 3.73889e-25, + 8.45023e-03, 3.40811e-10, 1.41417e-17, 6.02834e-25, + 1.37158e-02, 5.53101e-10, 2.29473e-17, 9.78076e-25, + 2.24100e-02, 9.03572e-10, 3.74827e-17, 1.59741e-24, + 3.70042e-02, 1.49181e-09, 6.18765e-17, 2.63669e-24, + 6.21585e-02, 2.50559e-09, 1.03913e-16, 4.42746e-24, + 1.07033e-01, 4.31400e-09, 1.78894e-16, 7.62148e-24, + 1.90089e-01, 7.66095e-09, 3.17659e-16, 1.35323e-23, + 3.49470e-01, 1.40834e-08, 5.83928e-16, 2.48739e-23, + 6.64947e-01, 2.67957e-08, 1.11096e-15, 4.73220e-23, + 1.30413e+00, 5.25515e-08, 2.17873e-15, 9.28021e-23, + 2.61640e+00, 1.05429e-07, 4.37088e-15, 1.86172e-22, + 5.31791e+00, 2.14284e-07, 8.88372e-15, 3.78386e-22, + 1.08366e+01, 4.36654e-07, 1.81025e-14, 7.71039e-22, + 2.19132e+01, 8.82975e-07, 3.66056e-14, 1.55913e-21, + 4.35354e+01, 1.75422e-06, 7.27247e-14, 3.09753e-21, + 8.42362e+01, 3.39422e-06, 1.40714e-13, 5.99335e-21, + 1.57704e+02, 6.35452e-06, 2.63439e-13, 1.12205e-20, + 2.84822e+02, 1.14766e-05, 4.75784e-13, 2.02648e-20, + 4.96653e+02, 2.00121e-05, 8.29639e-13, 3.53363e-20, + 8.39966e+02, 3.38455e-05, 1.40313e-12, 5.97626e-20, + 1.38932e+03, 5.59813e-05, 2.32081e-12, 9.88487e-20 }; + + double F13_kpMg2SiO4[] = + { 1.05240e-01, 4.24440e-09, 1.76098e-16, 7.50693e-24, + 1.32588e-01, 5.34735e-09, 2.21859e-16, 9.45769e-24, + 1.67016e-01, 6.73589e-09, 2.79469e-16, 1.19135e-23, + 2.10360e-01, 8.48395e-09, 3.51995e-16, 1.50053e-23, + 2.71887e-01, 1.09654e-08, 4.54949e-16, 1.93941e-23, + 3.55694e-01, 1.43454e-08, 5.95184e-16, 2.53722e-23, + 4.84932e-01, 1.95577e-08, 8.11439e-16, 3.45910e-23, + 6.99767e-01, 2.82221e-08, 1.17092e-15, 4.99155e-23, + 1.05860e+00, 4.26939e-08, 1.77135e-15, 7.55113e-23, + 1.62902e+00, 6.56994e-08, 2.72584e-15, 1.16200e-22, + 2.54260e+00, 1.02545e-07, 4.25454e-15, 1.81368e-22, + 3.96488e+00, 1.59906e-07, 6.63444e-15, 2.82821e-22, + 6.10630e+00, 2.46271e-07, 1.02177e-14, 4.35572e-22, + 9.28766e+00, 3.74578e-07, 1.55411e-14, 6.62503e-22, + 1.39265e+01, 5.61664e-07, 2.33032e-14, 9.93397e-22, + 2.05382e+01, 8.28321e-07, 3.43667e-14, 1.46502e-21, + 3.00649e+01, 1.21254e-06, 5.03077e-14, 2.14458e-21, + 4.55102e+01, 1.83546e-06, 7.61523e-14, 3.24631e-21, + 7.47839e+01, 3.01609e-06, 1.25136e-13, 5.33445e-21, + 1.29621e+02, 5.22769e-06, 2.16895e-13, 9.24605e-21, + 2.14820e+02, 8.66384e-06, 3.59459e-13, 1.53234e-20, + 3.20002e+02, 1.29059e-05, 5.35460e-13, 2.28262e-20, + 4.29768e+02, 1.73329e-05, 7.19133e-13, 3.06560e-20, + 5.30827e+02, 2.14086e-05, 8.88234e-13, 3.78647e-20, + 5.99694e+02, 2.41861e-05, 1.00347e-12, 4.27771e-20, + 6.06537e+02, 2.44620e-05, 1.01492e-12, 4.32652e-20, + 5.43262e+02, 2.19101e-05, 9.09042e-13, 3.87517e-20, + 4.33545e+02, 1.74852e-05, 7.25453e-13, 3.09255e-20, + 3.13324e+02, 1.26366e-05, 5.24285e-13, 2.23499e-20, + 2.09006e+02, 8.42935e-06, 3.49730e-13, 1.49087e-20, + 1.31150e+02, 5.28937e-06, 2.19454e-13, 9.35513e-21, + 7.90681e+01, 3.18887e-06, 1.32305e-13, 5.64006e-21, + 4.73389e+01, 1.90921e-06, 7.92124e-14, 3.37676e-21, + 2.96409e+01, 1.19544e-06, 4.95982e-14, 2.11433e-21, + 2.04708e+01, 8.25601e-07, 3.42539e-14, 1.46021e-21 }; + + double F13_kpMgSiO3[] = + { 2.19890e-02, 8.86503e-10, 3.67618e-17, 1.56604e-24, + 3.90612e-02, 1.57478e-09, 6.53036e-17, 2.78190e-24, + 6.05539e-02, 2.44128e-09, 1.01236e-16, 4.31259e-24, + 8.76116e-02, 3.53213e-09, 1.46471e-16, 6.23961e-24, + 1.43288e-01, 5.77674e-09, 2.39552e-16, 1.02048e-23, + 2.19266e-01, 8.83988e-09, 3.66575e-16, 1.56159e-23, + 3.36256e-01, 1.35564e-08, 5.62160e-16, 2.39478e-23, + 5.14336e-01, 2.07358e-08, 8.59879e-16, 3.66305e-23, + 7.97216e-01, 3.21404e-08, 1.33281e-15, 5.67770e-23, + 1.25414e+00, 5.05616e-08, 2.09670e-15, 8.93186e-23, + 2.03450e+00, 8.20224e-08, 3.40133e-15, 1.44895e-22, + 3.34648e+00, 1.34916e-07, 5.59472e-15, 2.38333e-22, + 5.45893e+00, 2.20081e-07, 9.12638e-15, 3.88780e-22, + 8.82117e+00, 3.55632e-07, 1.47474e-14, 6.28235e-22, + 1.41825e+01, 5.71778e-07, 2.37106e-14, 1.01006e-21, + 2.28419e+01, 9.20889e-07, 3.81877e-14, 1.62678e-21, + 3.71178e+01, 1.49643e-06, 6.20544e-14, 2.64349e-21, + 6.14272e+01, 2.47648e-06, 1.02696e-13, 4.37479e-21, + 1.03847e+02, 4.18665e-06, 1.73613e-13, 7.39586e-21, + 1.75507e+02, 7.07567e-06, 2.93416e-13, 1.24994e-20, + 2.82060e+02, 1.13715e-05, 4.71555e-13, 2.00880e-20, + 4.14519e+02, 1.67116e-05, 6.93003e-13, 2.95216e-20, + 5.59961e+02, 2.25752e-05, 9.36157e-13, 3.98799e-20, + 7.11024e+02, 2.86655e-05, 1.18871e-12, 5.06385e-20, + 8.40805e+02, 3.38977e-05, 1.40568e-12, 5.98813e-20, + 8.95312e+02, 3.60952e-05, 1.49681e-12, 6.37633e-20, + 8.40415e+02, 3.38819e-05, 1.40503e-12, 5.98535e-20, + 6.96693e+02, 2.80877e-05, 1.16475e-12, 4.96178e-20, + 5.18202e+02, 2.08917e-05, 8.66344e-13, 3.69059e-20, + 3.52864e+02, 1.42260e-05, 5.89927e-13, 2.51306e-20, + 2.24210e+02, 9.03919e-06, 3.74840e-13, 1.59680e-20, + 1.35138e+02, 5.44818e-06, 2.25927e-13, 9.62439e-21, + 7.83119e+01, 3.15720e-06, 1.30924e-13, 5.57730e-21, + 4.41553e+01, 1.78015e-06, 7.38199e-14, 3.14470e-21, + 2.45888e+01, 9.91317e-07, 4.11082e-14, 1.75119e-21 }; + + double F13_kpFe3O4[] = + { 1.47700e-02, 5.95693e-10, 2.47155e-17, 1.05363e-24, + 2.47694e-02, 9.98982e-10, 4.14481e-17, 1.76695e-24, + 3.73580e-02, 1.50669e-09, 6.25133e-17, 2.66496e-24, + 5.32060e-02, 2.14587e-09, 8.90327e-17, 3.79549e-24, + 8.50036e-02, 3.42830e-09, 1.42241e-16, 6.06380e-24, + 1.29213e-01, 5.21132e-09, 2.16220e-16, 9.21750e-24, + 2.00170e-01, 8.07309e-09, 3.34956e-16, 1.42793e-23, + 3.15560e-01, 1.27269e-08, 5.28045e-16, 2.25107e-23, + 5.01384e-01, 2.02214e-08, 8.38995e-16, 3.57666e-23, + 7.88907e-01, 3.18176e-08, 1.32012e-15, 5.62773e-23, + 1.24250e+00, 5.01116e-08, 2.07915e-15, 8.86347e-23, + 1.95225e+00, 7.87365e-08, 3.26681e-15, 1.39265e-22, + 3.04002e+00, 1.22608e-07, 5.08704e-15, 2.16862e-22, + 4.68918e+00, 1.89120e-07, 7.84668e-15, 3.34506e-22, + 7.12599e+00, 2.87400e-07, 1.19243e-14, 5.08338e-22, + 1.05834e+01, 4.26842e-07, 1.77098e-14, 7.54974e-22, + 1.52356e+01, 6.14471e-07, 2.54946e-14, 1.08684e-21, + 2.13345e+01, 8.60449e-07, 3.57003e-14, 1.52192e-21, + 2.98061e+01, 1.20212e-06, 4.98762e-14, 2.12624e-21, + 4.27642e+01, 1.72473e-06, 7.15598e-14, 3.05062e-21, + 6.30370e+01, 2.54236e-06, 1.05483e-13, 4.49679e-21, + 9.29361e+01, 3.74823e-06, 1.55515e-13, 6.62967e-21, + 1.32987e+02, 5.36353e-06, 2.22535e-13, 9.48673e-21, + 1.82150e+02, 7.34635e-06, 3.04803e-13, 1.29938e-20, + 2.40388e+02, 9.69513e-06, 4.02254e-13, 1.71482e-20, + 3.12065e+02, 1.25860e-05, 5.22197e-13, 2.22614e-20, + 4.08414e+02, 1.64718e-05, 6.83423e-13, 2.91345e-20, + 5.49591e+02, 2.21657e-05, 9.19662e-13, 3.92055e-20, + 7.67451e+02, 3.09523e-05, 1.28422e-12, 5.47467e-20, + 1.10725e+03, 4.46570e-05, 1.85283e-12, 7.89869e-20, + 1.62060e+03, 6.53608e-05, 2.71184e-12, 1.15607e-19, + 2.33999e+03, 9.43747e-05, 3.91564e-12, 1.66925e-19, + 3.24367e+03, 1.30821e-04, 5.42783e-12, 2.31390e-19, + 4.25716e+03, 1.71697e-04, 7.12376e-12, 3.03688e-19, + 5.34010e+03, 2.15373e-04, 8.93591e-12, 3.80941e-19 }; + + double F13_kpAC[] = + { 3.27960e-01, 2.16737e-06, 1.80151e-11, 1.72491e-16, + 4.38754e-01, 2.89959e-06, 2.41015e-11, 2.30770e-16, + 5.78235e-01, 3.82140e-06, 3.17638e-11, 3.04139e-16, + 7.53832e-01, 4.98189e-06, 4.14101e-11, 3.96504e-16, + 1.04018e+00, 6.87442e-06, 5.71418e-11, 5.47146e-16, + 1.41746e+00, 9.36786e-06, 7.78688e-11, 7.45623e-16, + 1.95306e+00, 1.29077e-05, 1.07295e-10, 1.02741e-15, + 2.71551e+00, 1.79470e-05, 1.49187e-10, 1.42858e-15, + 3.79717e+00, 2.50964e-05, 2.08623e-10, 1.99781e-15, + 5.29825e+00, 3.50184e-05, 2.91115e-10, 2.78791e-15, + 7.37979e+00, 4.87780e-05, 4.05522e-10, 3.88380e-15, + 1.02197e+01, 6.75525e-05, 5.61646e-10, 5.37953e-15, + 1.40472e+01, 9.28592e-05, 7.72124e-10, 7.39643e-15, + 1.92121e+01, 1.27015e-04, 1.05627e-09, 1.01201e-14, + 2.61803e+01, 1.73108e-04, 1.43985e-09, 1.37985e-14, + 3.55654e+01, 2.35211e-04, 1.95692e-09, 1.87600e-14, + 4.82268e+01, 3.19039e-04, 2.65535e-09, 2.54677e-14, + 6.54410e+01, 4.33093e-04, 3.60654e-09, 3.46142e-14, + 8.90033e+01, 5.89369e-04, 4.91159e-09, 4.71850e-14, + 1.21154e+02, 8.02913e-04, 6.69826e-09, 6.44364e-14, + 1.64484e+02, 1.09135e-03, 9.11847e-09, 8.78899e-14, + 2.22227e+02, 1.47698e-03, 1.23680e-08, 1.19551e-13, + 2.99250e+02, 1.99360e-03, 1.67456e-08, 1.62501e-13, + 4.02841e+02, 2.69134e-03, 2.26888e-08, 2.21192e-13, + 5.41754e+02, 3.62947e-03, 3.07031e-08, 3.00611e-13, + 7.24111e+02, 4.86183e-03, 4.12300e-08, 4.04886e-13, + 9.58822e+02, 6.44664e-03, 5.47294e-08, 5.38055e-13, + 1.26198e+03, 8.49034e-03, 7.20550e-08, 7.07781e-13, + 1.66376e+03, 1.11958e-02, 9.48672e-08, 9.29402e-13, + 2.21388e+03, 1.49013e-02, 1.25959e-07, 1.22898e-12, + 2.99023e+03, 2.01435e-02, 1.69784e-07, 1.64820e-12, + 4.11644e+03, 2.77858e-02, 2.33536e-07, 2.25436e-12, + 5.78855e+03, 3.92074e-02, 3.28708e-07, 3.15462e-12, + 8.29050e+03, 5.63946e-02, 4.71738e-07, 4.50079e-12, + 1.19408e+04, 8.14776e-02, 6.79738e-07, 6.44637e-12 }; + + double F13_kpSiO2D[] = + { 7.60360e-02, 3.06536e-09, 1.27110e-16, 5.41456e-24, + 9.07207e-02, 3.65737e-09, 1.51659e-16, 6.46027e-24, + 1.09208e-01, 4.40266e-09, 1.82564e-16, 7.77673e-24, + 1.32481e-01, 5.34093e-09, 2.21471e-16, 9.43407e-24, + 1.58907e-01, 6.40629e-09, 2.65648e-16, 1.13159e-23, + 1.91565e-01, 7.72285e-09, 3.20241e-16, 1.36414e-23, + 2.30490e-01, 9.29212e-09, 3.85313e-16, 1.64133e-23, + 2.76795e-01, 1.11589e-08, 4.62722e-16, 1.97107e-23, + 3.33074e-01, 1.34277e-08, 5.56804e-16, 2.37184e-23, + 4.05325e-01, 1.63405e-08, 6.77586e-16, 2.88634e-23, + 5.08160e-01, 2.04863e-08, 8.49498e-16, 3.61863e-23, + 6.72472e-01, 2.71105e-08, 1.12418e-15, 4.78871e-23, + 9.48549e-01, 3.82404e-08, 1.58570e-15, 6.75467e-23, + 1.41787e+00, 5.71610e-08, 2.37028e-15, 1.00968e-22, + 2.19502e+00, 8.84912e-08, 3.66944e-15, 1.56308e-22, + 3.46719e+00, 1.39778e-07, 5.79615e-15, 2.46901e-22, + 5.76852e+00, 2.32556e-07, 9.64331e-15, 4.10780e-22, + 1.17194e+01, 4.72463e-07, 1.95915e-14, 8.34544e-22, + 3.16449e+01, 1.27575e-06, 5.29012e-14, 2.25345e-21, + 8.68296e+01, 3.50050e-06, 1.45154e-13, 6.18318e-21, + 1.92300e+02, 7.75250e-06, 3.21470e-13, 1.36938e-20, + 3.36231e+02, 1.35550e-05, 5.62081e-13, 2.39432e-20, + 5.05825e+02, 2.03921e-05, 8.45594e-13, 3.60201e-20, + 7.20624e+02, 2.90517e-05, 1.20468e-12, 5.13160e-20, + 9.77376e+02, 3.94025e-05, 1.63389e-12, 6.95995e-20, + 1.18646e+03, 4.78315e-05, 1.98341e-12, 8.44881e-20, + 1.23845e+03, 4.99275e-05, 2.07033e-12, 8.81904e-20, + 1.11188e+03, 4.48251e-05, 1.85875e-12, 7.91777e-20, + 8.76396e+02, 3.53316e-05, 1.46508e-12, 6.24086e-20, + 6.22207e+02, 2.50840e-05, 1.04015e-12, 4.43077e-20, + 4.07290e+02, 1.64197e-05, 6.80872e-13, 2.90033e-20, + 2.50573e+02, 1.01017e-05, 4.18886e-13, 1.78434e-20, + 1.47073e+02, 5.92921e-06, 2.45865e-13, 1.04732e-20, + 8.33122e+01, 3.35870e-06, 1.39274e-13, 5.93271e-21, + 4.59585e+01, 1.85280e-06, 7.68295e-14, 3.27273e-21 }; + + double F13_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07299e-26, + 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75376e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, + 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45979e-24, + 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, + 4.71420e-02, 1.90051e-09, 7.88079e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, + 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11740e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29670e-24, + 1.78786e-01, 7.20769e-09, 2.98879e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29542e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, + 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48614e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28883e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, + 1.09978e+03, 4.43371e-05, 1.83851e-12, 7.83159e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, + 5.38690e+02, 2.17171e-05, 9.00535e-13, 3.83604e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58728e-06, 1.90220e-13, 8.10285e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48919e-21, + 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, + 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->F13_kpFeM [itab] = F13_kpFeM [itab]; + my_rates->F13_kpMg2SiO4 [itab] = F13_kpMg2SiO4 [itab]; + my_rates->F13_kpMgSiO3 [itab] = F13_kpMgSiO3 [itab]; + my_rates->F13_kpFe3O4 [itab] = F13_kpFe3O4 [itab]; + my_rates->F13_kpAC [itab] = F13_kpAC [itab]; + my_rates->F13_kpSiO2D [itab] = F13_kpSiO2D [itab]; + my_rates->F13_kpAl2O3 [itab] = F13_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_F15.c b/src/clib/calc_rates_dust_F15.c new file mode 100644 index 00000000..0be2a3f2 --- /dev/null +++ b/src/clib/calc_rates_dust_F15.c @@ -0,0 +1,372 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_F15(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->F15_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->F15_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->F15_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->F15_r0Fe3O4 = malloc(3 * sizeof(double)); + my_chemistry->F15_r0AC = malloc(3 * sizeof(double)); + my_chemistry->F15_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->F15_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->F15_XC = 6.46299e-01; + my_chemistry->F15_XO = 3.53548e-01; + my_chemistry->F15_XMg = 1.29204e-04; + my_chemistry->F15_XAl = 2.22729e-07; + my_chemistry->F15_XSi = 1.32242e-05; + my_chemistry->F15_XS = 0.00000e+00; + my_chemistry->F15_XFe = 9.66658e-06; + + my_chemistry->F15_fC = 4.57071e-01; + my_chemistry->F15_fO = 3.53548e-01; + my_chemistry->F15_fMg = 1.29204e-04; + my_chemistry->F15_fAl = 2.22729e-07; + my_chemistry->F15_fSi = 1.32242e-05; + my_chemistry->F15_fS = 0.00000e+00; + my_chemistry->F15_fFe = 9.66658e-06; + + my_chemistry->F15_fFeM = 1.53361e-25; + my_chemistry->F15_fMg2SiO4 = 1.56864e-15; + my_chemistry->F15_fMgSiO3 = 2.13810e-14; + my_chemistry->F15_fFe3O4 = 1.22287e-14; + my_chemistry->F15_fAC = 1.89229e-01; + my_chemistry->F15_fSiO2D = 1.47463e-15; + my_chemistry->F15_fAl2O3 = 2.15191e-16; + + my_chemistry->F15_r0FeM [0] = 4.02634e-08; + my_chemistry->F15_r0Mg2SiO4 [0] = 4.03318e-08; + my_chemistry->F15_r0MgSiO3 [0] = 4.03159e-08; + my_chemistry->F15_r0Fe3O4 [0] = 4.03301e-08; + my_chemistry->F15_r0AC [0] = 1.14540e-05; + my_chemistry->F15_r0SiO2D [0] = 4.03146e-08; + my_chemistry->F15_r0Al2O3 [0] = 4.03146e-08; + + my_chemistry->F15_r0FeM [1] = 1.66860e-15; + my_chemistry->F15_r0Mg2SiO4 [1] = 1.67341e-15; + my_chemistry->F15_r0MgSiO3 [1] = 1.67184e-15; + my_chemistry->F15_r0Fe3O4 [1] = 1.67324e-15; + my_chemistry->F15_r0AC [1] = 1.60512e-10; + my_chemistry->F15_r0SiO2D [1] = 1.67171e-15; + my_chemistry->F15_r0Al2O3 [1] = 1.67171e-15; + + my_chemistry->F15_r0FeM [2] = 7.10566e-23; + my_chemistry->F15_r0Mg2SiO4 [2] = 7.13397e-23; + my_chemistry->F15_r0MgSiO3 [2] = 7.12201e-23; + my_chemistry->F15_r0Fe3O4 [2] = 7.13269e-23; + my_chemistry->F15_r0AC [2] = 2.55303e-15; + my_chemistry->F15_r0SiO2D [2] = 7.12105e-23; + my_chemistry->F15_r0Al2O3 [2] = 7.12106e-23; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->F15_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->F15_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F15_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F15_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F15_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->F15_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->F15_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double F15_kpFeM[] = + { 1.23614e-05, 4.98551e-13, 2.06942e-20, 8.82572e-28, + 2.19525e-05, 8.85374e-13, 3.67505e-20, 1.56735e-27, + 3.40270e-05, 1.37235e-12, 5.69643e-20, 2.42942e-27, + 4.92280e-05, 1.98543e-12, 8.24119e-20, 3.51472e-27, + 8.08465e-05, 3.26062e-12, 1.35343e-19, 5.77209e-27, + 1.25012e-04, 5.04181e-12, 2.09274e-19, 8.92500e-27, + 1.96574e-04, 7.92769e-12, 3.29050e-19, 1.40328e-26, + 3.14473e-04, 1.26818e-11, 5.26348e-19, 2.24457e-26, + 5.06822e-04, 2.04373e-11, 8.48182e-19, 3.61680e-26, + 8.07243e-04, 3.25496e-11, 1.35079e-18, 5.75968e-26, + 1.28661e-03, 5.18753e-11, 2.15265e-18, 9.17827e-26, + 2.05232e-03, 8.27416e-11, 3.43325e-18, 1.46374e-25, + 3.27011e-03, 1.31826e-10, 5.46945e-18, 2.33165e-25, + 5.23877e-03, 2.11162e-10, 8.76012e-18, 3.73409e-25, + 8.44994e-03, 3.40550e-10, 1.41259e-17, 6.02059e-25, + 1.37154e-02, 5.52677e-10, 2.29218e-17, 9.76820e-25, + 2.24094e-02, 9.02883e-10, 3.74411e-17, 1.59536e-24, + 3.70035e-02, 1.49068e-09, 6.18079e-17, 2.63331e-24, + 6.21576e-02, 2.50369e-09, 1.03798e-16, 4.42178e-24, + 1.07032e-01, 4.31074e-09, 1.78696e-16, 7.61171e-24, + 1.90087e-01, 7.65516e-09, 3.17308e-16, 1.35149e-23, + 3.49468e-01, 1.40728e-08, 5.83283e-16, 2.48420e-23, + 6.64945e-01, 2.67755e-08, 1.10973e-15, 4.72613e-23, + 1.30413e+00, 5.25119e-08, 2.17633e-15, 9.26832e-23, + 2.61639e+00, 1.05349e-07, 4.36605e-15, 1.85933e-22, + 5.31790e+00, 2.14123e-07, 8.87391e-15, 3.77901e-22, + 1.08366e+01, 4.36326e-07, 1.80825e-14, 7.70051e-22, + 2.19131e+01, 8.82310e-07, 3.65652e-14, 1.55714e-21, + 4.35353e+01, 1.75290e-06, 7.26444e-14, 3.09356e-21, + 8.42362e+01, 3.39166e-06, 1.40558e-13, 5.98567e-21, + 1.57704e+02, 6.34974e-06, 2.63148e-13, 1.12061e-20, + 2.84822e+02, 1.14680e-05, 4.75258e-13, 2.02388e-20, + 4.96653e+02, 1.99971e-05, 8.28723e-13, 3.52910e-20, + 8.39966e+02, 3.38201e-05, 1.40158e-12, 5.96860e-20, + 1.38932e+03, 5.59392e-05, 2.31824e-12, 9.87221e-20 }; + + double F15_kpMg2SiO4[] = + { 1.05240e-01, 4.24452e-09, 1.76110e-16, 7.50779e-24, + 1.32588e-01, 5.34750e-09, 2.21874e-16, 9.45877e-24, + 1.67016e-01, 6.73607e-09, 2.79487e-16, 1.19149e-23, + 2.10360e-01, 8.48418e-09, 3.52018e-16, 1.50070e-23, + 2.71887e-01, 1.09657e-08, 4.54979e-16, 1.93963e-23, + 3.55694e-01, 1.43458e-08, 5.95222e-16, 2.53751e-23, + 4.84932e-01, 1.95582e-08, 8.11491e-16, 3.45949e-23, + 6.99767e-01, 2.82229e-08, 1.17100e-15, 4.99212e-23, + 1.05860e+00, 4.26950e-08, 1.77146e-15, 7.55199e-23, + 1.62902e+00, 6.57012e-08, 2.72602e-15, 1.16214e-22, + 2.54260e+00, 1.02548e-07, 4.25481e-15, 1.81388e-22, + 3.96488e+00, 1.59911e-07, 6.63487e-15, 2.82853e-22, + 6.10630e+00, 2.46278e-07, 1.02183e-14, 4.35621e-22, + 9.28766e+00, 3.74588e-07, 1.55421e-14, 6.62579e-22, + 1.39265e+01, 5.61679e-07, 2.33047e-14, 9.93510e-22, + 2.05382e+01, 8.28344e-07, 3.43689e-14, 1.46519e-21, + 3.00649e+01, 1.21257e-06, 5.03110e-14, 2.14482e-21, + 4.55102e+01, 1.83551e-06, 7.61572e-14, 3.24668e-21, + 7.47839e+01, 3.01617e-06, 1.25144e-13, 5.33506e-21, + 1.29621e+02, 5.22783e-06, 2.16909e-13, 9.24710e-21, + 2.14820e+02, 8.66407e-06, 3.59482e-13, 1.53252e-20, + 3.20002e+02, 1.29062e-05, 5.35494e-13, 2.28288e-20, + 4.29768e+02, 1.73333e-05, 7.19179e-13, 3.06596e-20, + 5.30827e+02, 2.14092e-05, 8.88291e-13, 3.78690e-20, + 5.99694e+02, 2.41867e-05, 1.00353e-12, 4.27820e-20, + 6.06537e+02, 2.44627e-05, 1.01498e-12, 4.32701e-20, + 5.43262e+02, 2.19107e-05, 9.09100e-13, 3.87561e-20, + 4.33545e+02, 1.74857e-05, 7.25499e-13, 3.09290e-20, + 3.13324e+02, 1.26369e-05, 5.24319e-13, 2.23524e-20, + 2.09006e+02, 8.42958e-06, 3.49753e-13, 1.49104e-20, + 1.31150e+02, 5.28951e-06, 2.19468e-13, 9.35620e-21, + 7.90681e+01, 3.18896e-06, 1.32313e-13, 5.64070e-21, + 4.73389e+01, 1.90926e-06, 7.92175e-14, 3.37715e-21, + 2.96409e+01, 1.19547e-06, 4.96014e-14, 2.11457e-21, + 2.04708e+01, 8.25623e-07, 3.42560e-14, 1.46038e-21 }; + + double F15_kpMgSiO3[] = + { 2.19890e-02, 8.86506e-10, 3.67621e-17, 1.56606e-24, + 3.90612e-02, 1.57479e-09, 6.53041e-17, 2.78195e-24, + 6.05539e-02, 2.44129e-09, 1.01236e-16, 4.31266e-24, + 8.76116e-02, 3.53214e-09, 1.46473e-16, 6.23971e-24, + 1.43288e-01, 5.77677e-09, 2.39554e-16, 1.02050e-23, + 2.19266e-01, 8.83991e-09, 3.66578e-16, 1.56162e-23, + 3.36256e-01, 1.35564e-08, 5.62165e-16, 2.39482e-23, + 5.14336e-01, 2.07359e-08, 8.59887e-16, 3.66311e-23, + 7.97216e-01, 3.21405e-08, 1.33282e-15, 5.67779e-23, + 1.25414e+00, 5.05618e-08, 2.09672e-15, 8.93200e-23, + 2.03450e+00, 8.20227e-08, 3.40136e-15, 1.44897e-22, + 3.34648e+00, 1.34916e-07, 5.59477e-15, 2.38337e-22, + 5.45893e+00, 2.20082e-07, 9.12646e-15, 3.88786e-22, + 8.82117e+00, 3.55633e-07, 1.47476e-14, 6.28245e-22, + 1.41825e+01, 5.71780e-07, 2.37109e-14, 1.01008e-21, + 2.28419e+01, 9.20892e-07, 3.81880e-14, 1.62680e-21, + 3.71178e+01, 1.49644e-06, 6.20550e-14, 2.64353e-21, + 6.14272e+01, 2.47649e-06, 1.02696e-13, 4.37486e-21, + 1.03847e+02, 4.18667e-06, 1.73615e-13, 7.39597e-21, + 1.75507e+02, 7.07570e-06, 2.93419e-13, 1.24996e-20, + 2.82060e+02, 1.13715e-05, 4.71559e-13, 2.00884e-20, + 4.14519e+02, 1.67117e-05, 6.93009e-13, 2.95221e-20, + 5.59961e+02, 2.25753e-05, 9.36165e-13, 3.98805e-20, + 7.11024e+02, 2.86656e-05, 1.18872e-12, 5.06393e-20, + 8.40805e+02, 3.38978e-05, 1.40569e-12, 5.98823e-20, + 8.95312e+02, 3.60953e-05, 1.49682e-12, 6.37643e-20, + 8.40415e+02, 3.38821e-05, 1.40504e-12, 5.98544e-20, + 6.96693e+02, 2.80878e-05, 1.16476e-12, 4.96186e-20, + 5.18202e+02, 2.08918e-05, 8.66351e-13, 3.69065e-20, + 3.52864e+02, 1.42260e-05, 5.89932e-13, 2.51310e-20, + 2.24210e+02, 9.03922e-06, 3.74843e-13, 1.59683e-20, + 1.35138e+02, 5.44820e-06, 2.25929e-13, 9.62454e-21, + 7.83119e+01, 3.15721e-06, 1.30925e-13, 5.57739e-21, + 4.41553e+01, 1.78016e-06, 7.38206e-14, 3.14475e-21, + 2.45888e+01, 9.91321e-07, 4.11086e-14, 1.75122e-21 }; + + double F15_kpFe3O4[] = + { 1.47700e-02, 5.95675e-10, 2.47138e-17, 1.05350e-24, + 2.47694e-02, 9.98953e-10, 4.14453e-17, 1.76673e-24, + 3.73580e-02, 1.50665e-09, 6.25090e-17, 2.66463e-24, + 5.32060e-02, 2.14580e-09, 8.90266e-17, 3.79502e-24, + 8.50036e-02, 3.42820e-09, 1.42232e-16, 6.06304e-24, + 1.29213e-01, 5.21117e-09, 2.16205e-16, 9.21636e-24, + 2.00170e-01, 8.07286e-09, 3.34932e-16, 1.42775e-23, + 3.15560e-01, 1.27266e-08, 5.28008e-16, 2.25079e-23, + 5.01384e-01, 2.02209e-08, 8.38937e-16, 3.57622e-23, + 7.88907e-01, 3.18167e-08, 1.32003e-15, 5.62703e-23, + 1.24250e+00, 5.01101e-08, 2.07900e-15, 8.86237e-23, + 1.95225e+00, 7.87342e-08, 3.26658e-15, 1.39248e-22, + 3.04002e+00, 1.22604e-07, 5.08669e-15, 2.16835e-22, + 4.68918e+00, 1.89115e-07, 7.84613e-15, 3.34465e-22, + 7.12599e+00, 2.87392e-07, 1.19235e-14, 5.08275e-22, + 1.05834e+01, 4.26829e-07, 1.77086e-14, 7.54881e-22, + 1.52356e+01, 6.14453e-07, 2.54928e-14, 1.08671e-21, + 2.13345e+01, 8.60424e-07, 3.56978e-14, 1.52173e-21, + 2.98061e+01, 1.20208e-06, 4.98728e-14, 2.12597e-21, + 4.27642e+01, 1.72468e-06, 7.15548e-14, 3.05024e-21, + 6.30370e+01, 2.54229e-06, 1.05476e-13, 4.49623e-21, + 9.29361e+01, 3.74812e-06, 1.55505e-13, 6.62884e-21, + 1.32987e+02, 5.36337e-06, 2.22519e-13, 9.48555e-21, + 1.82150e+02, 7.34614e-06, 3.04782e-13, 1.29922e-20, + 2.40388e+02, 9.69485e-06, 4.02226e-13, 1.71461e-20, + 3.12065e+02, 1.25856e-05, 5.22160e-13, 2.22586e-20, + 4.08414e+02, 1.64714e-05, 6.83375e-13, 2.91309e-20, + 5.49591e+02, 2.21650e-05, 9.19598e-13, 3.92006e-20, + 7.67451e+02, 3.09514e-05, 1.28413e-12, 5.47399e-20, + 1.10725e+03, 4.46557e-05, 1.85271e-12, 7.89771e-20, + 1.62060e+03, 6.53589e-05, 2.71166e-12, 1.15592e-19, + 2.33999e+03, 9.43719e-05, 3.91537e-12, 1.66904e-19, + 3.24367e+03, 1.30818e-04, 5.42745e-12, 2.31361e-19, + 4.25716e+03, 1.71692e-04, 7.12327e-12, 3.03651e-19, + 5.34010e+03, 2.15367e-04, 8.93529e-12, 3.80893e-19 }; + + double F15_kpAC[] = + { 3.27956e-01, 3.75639e-06, 5.26403e-11, 8.37270e-16, + 4.38770e-01, 5.02579e-06, 7.04309e-11, 1.12026e-15, + 5.78277e-01, 6.62387e-06, 9.28278e-11, 1.47653e-15, + 7.53906e-01, 8.63573e-06, 1.21024e-10, 1.92505e-15, + 1.04036e+00, 1.19174e-05, 1.67020e-10, 2.65676e-15, + 1.41778e+00, 1.62414e-05, 2.27626e-10, 3.62091e-15, + 1.95366e+00, 2.23811e-05, 3.13688e-10, 4.99012e-15, + 2.71664e+00, 3.11237e-05, 4.36248e-10, 6.94018e-15, + 3.79935e+00, 4.35320e-05, 6.10219e-10, 9.70860e-15, + 5.30234e+00, 6.07596e-05, 8.51798e-10, 1.35534e-14, + 7.38743e+00, 8.46654e-05, 1.18710e-09, 1.88910e-14, + 1.02340e+01, 1.17314e-04, 1.64516e-09, 2.61851e-14, + 1.40739e+01, 1.61376e-04, 2.26365e-09, 3.60378e-14, + 1.92619e+01, 2.20951e-04, 3.10040e-09, 4.93757e-14, + 2.62735e+01, 3.01546e-04, 4.23341e-09, 6.74511e-14, + 3.57407e+01, 4.10519e-04, 5.76727e-09, 9.19507e-14, + 4.85587e+01, 5.58361e-04, 7.85200e-09, 1.25306e-13, + 6.60737e+01, 7.60948e-04, 1.07159e-08, 1.71237e-13, + 9.02145e+01, 1.04125e-03, 1.46920e-08, 2.35213e-13, + 1.23479e+02, 1.42959e-03, 2.02271e-08, 3.24675e-13, + 1.68976e+02, 1.96503e-03, 2.79128e-08, 4.49723e-13, + 2.30962e+02, 2.70317e-03, 3.86182e-08, 6.25581e-13, + 3.16043e+02, 3.73154e-03, 5.37252e-08, 8.76701e-13, + 4.33583e+02, 5.17180e-03, 7.51313e-08, 1.23638e-12, + 5.93567e+02, 7.14700e-03, 1.04677e-07, 1.73582e-12, + 8.03334e+02, 9.73553e-03, 1.43375e-07, 2.38969e-12, + 1.06890e+03, 1.29850e-02, 1.91575e-07, 3.19823e-12, + 1.40232e+03, 1.70036e-02, 2.50333e-07, 4.17041e-12, + 1.82952e+03, 2.20557e-02, 3.22829e-07, 5.34792e-12, + 2.39537e+03, 2.86193e-02, 4.15124e-07, 6.81663e-12, + 3.17137e+03, 3.74648e-02, 5.37088e-07, 8.71845e-12, + 4.27121e+03, 4.98190e-02, 7.04376e-07, 1.12776e-11, + 5.87303e+03, 6.75884e-02, 9.40996e-07, 1.48329e-11, + 8.22455e+03, 9.33574e-02, 1.27863e-06, 1.98186e-11, + 1.15719e+04, 1.29494e-01, 1.74429e-06, 2.65764e-11 }; + + double F15_kpSiO2D[] = + { 7.60360e-02, 3.06536e-09, 1.27110e-16, 5.41456e-24, + 9.07207e-02, 3.65737e-09, 1.51659e-16, 6.46027e-24, + 1.09208e-01, 4.40266e-09, 1.82564e-16, 7.77673e-24, + 1.32481e-01, 5.34093e-09, 2.21471e-16, 9.43407e-24, + 1.58907e-01, 6.40629e-09, 2.65648e-16, 1.13159e-23, + 1.91565e-01, 7.72285e-09, 3.20241e-16, 1.36414e-23, + 2.30490e-01, 9.29212e-09, 3.85313e-16, 1.64133e-23, + 2.76795e-01, 1.11589e-08, 4.62722e-16, 1.97107e-23, + 3.33074e-01, 1.34277e-08, 5.56804e-16, 2.37184e-23, + 4.05325e-01, 1.63405e-08, 6.77586e-16, 2.88634e-23, + 5.08160e-01, 2.04863e-08, 8.49498e-16, 3.61864e-23, + 6.72472e-01, 2.71105e-08, 1.12418e-15, 4.78871e-23, + 9.48549e-01, 3.82404e-08, 1.58570e-15, 6.75467e-23, + 1.41787e+00, 5.71610e-08, 2.37028e-15, 1.00968e-22, + 2.19502e+00, 8.84912e-08, 3.66944e-15, 1.56308e-22, + 3.46719e+00, 1.39778e-07, 5.79615e-15, 2.46901e-22, + 5.76852e+00, 2.32556e-07, 9.64331e-15, 4.10780e-22, + 1.17194e+01, 4.72463e-07, 1.95915e-14, 8.34544e-22, + 3.16449e+01, 1.27575e-06, 5.29013e-14, 2.25345e-21, + 8.68296e+01, 3.50050e-06, 1.45154e-13, 6.18318e-21, + 1.92300e+02, 7.75250e-06, 3.21470e-13, 1.36938e-20, + 3.36231e+02, 1.35550e-05, 5.62081e-13, 2.39432e-20, + 5.05825e+02, 2.03921e-05, 8.45594e-13, 3.60201e-20, + 7.20624e+02, 2.90517e-05, 1.20468e-12, 5.13160e-20, + 9.77376e+02, 3.94025e-05, 1.63389e-12, 6.95995e-20, + 1.18646e+03, 4.78315e-05, 1.98341e-12, 8.44881e-20, + 1.23845e+03, 4.99275e-05, 2.07033e-12, 8.81904e-20, + 1.11188e+03, 4.48251e-05, 1.85875e-12, 7.91777e-20, + 8.76396e+02, 3.53316e-05, 1.46508e-12, 6.24086e-20, + 6.22207e+02, 2.50840e-05, 1.04015e-12, 4.43077e-20, + 4.07290e+02, 1.64197e-05, 6.80872e-13, 2.90033e-20, + 2.50573e+02, 1.01017e-05, 4.18886e-13, 1.78434e-20, + 1.47073e+02, 5.92921e-06, 2.45865e-13, 1.04732e-20, + 8.33122e+01, 3.35870e-06, 1.39274e-13, 5.93271e-21, + 4.59585e+01, 1.85280e-06, 7.68295e-14, 3.27273e-21 }; + + double F15_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07299e-26, + 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75376e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, + 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45979e-24, + 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, + 4.71420e-02, 1.90051e-09, 7.88079e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, + 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11741e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29670e-24, + 1.78786e-01, 7.20769e-09, 2.98879e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29542e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, + 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48614e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28883e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, + 1.09978e+03, 4.43371e-05, 1.83851e-12, 7.83159e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, + 5.38690e+02, 2.17171e-05, 9.00535e-13, 3.83604e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58728e-06, 1.90220e-13, 8.10285e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48919e-21, + 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, + 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->F15_kpFeM [itab] = F15_kpFeM [itab]; + my_rates->F15_kpMg2SiO4 [itab] = F15_kpMg2SiO4 [itab]; + my_rates->F15_kpMgSiO3 [itab] = F15_kpMgSiO3 [itab]; + my_rates->F15_kpFe3O4 [itab] = F15_kpFe3O4 [itab]; + my_rates->F15_kpAC [itab] = F15_kpAC [itab]; + my_rates->F15_kpSiO2D [itab] = F15_kpSiO2D [itab]; + my_rates->F15_kpAl2O3 [itab] = F15_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_F50.c b/src/clib/calc_rates_dust_F50.c new file mode 100644 index 00000000..0be3efbf --- /dev/null +++ b/src/clib/calc_rates_dust_F50.c @@ -0,0 +1,372 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_F50(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->F50_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->F50_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->F50_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->F50_r0Fe3O4 = malloc(3 * sizeof(double)); + my_chemistry->F50_r0AC = malloc(3 * sizeof(double)); + my_chemistry->F50_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->F50_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->F50_XC = 2.79167e-01; + my_chemistry->F50_XO = 7.20575e-01; + my_chemistry->F50_XMg = 2.49794e-04; + my_chemistry->F50_XAl = 1.66468e-08; + my_chemistry->F50_XSi = 4.01099e-06; + my_chemistry->F50_XS = 0.00000e+00; + my_chemistry->F50_XFe = 4.15804e-06; + + my_chemistry->F50_fC = 2.79057e-01; + my_chemistry->F50_fO = 7.20575e-01; + my_chemistry->F50_fMg = 2.49793e-04; + my_chemistry->F50_fAl = 1.66468e-08; + my_chemistry->F50_fSi = 4.01058e-06; + my_chemistry->F50_fS = 0.00000e+00; + my_chemistry->F50_fFe = 4.15804e-06; + + my_chemistry->F50_fFeM = 2.33171e-24; + my_chemistry->F50_fMg2SiO4 = 2.62486e-10; + my_chemistry->F50_fMgSiO3 = 1.21446e-09; + my_chemistry->F50_fFe3O4 = 2.41799e-13; + my_chemistry->F50_fAC = 1.09849e-04; + my_chemistry->F50_fSiO2D = 3.41863e-11; + my_chemistry->F50_fAl2O3 = 2.53950e-17; + + my_chemistry->F50_r0FeM [0] = 4.02891e-08; + my_chemistry->F50_r0Mg2SiO4 [0] = 1.68491e-07; + my_chemistry->F50_r0MgSiO3 [0] = 1.33003e-07; + my_chemistry->F50_r0Fe3O4 [0] = 5.89806e-08; + my_chemistry->F50_r0AC [0] = 6.81790e-07; + my_chemistry->F50_r0SiO2D [0] = 9.81613e-08; + my_chemistry->F50_r0Al2O3 [0] = 4.03146e-08; + + my_chemistry->F50_r0FeM [1] = 1.67016e-15; + my_chemistry->F50_r0Mg2SiO4 [1] = 3.02634e-14; + my_chemistry->F50_r0MgSiO3 [1] = 1.84568e-14; + my_chemistry->F50_r0Fe3O4 [1] = 3.51732e-15; + my_chemistry->F50_r0AC [1] = 6.53175e-13; + my_chemistry->F50_r0SiO2D [1] = 9.72845e-15; + my_chemistry->F50_r0Al2O3 [1] = 1.67172e-15; + + my_chemistry->F50_r0FeM [2] = 7.11339e-23; + my_chemistry->F50_r0Mg2SiO4 [2] = 5.60369e-21; + my_chemistry->F50_r0MgSiO3 [2] = 2.62630e-21; + my_chemistry->F50_r0Fe3O4 [2] = 2.11807e-22; + my_chemistry->F50_r0AC [2] = 7.65748e-19; + my_chemistry->F50_r0SiO2D [2] = 9.68327e-22; + my_chemistry->F50_r0Al2O3 [2] = 7.12107e-23; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->F50_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->F50_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F50_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F50_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F50_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->F50_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->F50_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double F50_kpFeM[] = + { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, + 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, + 3.40288e-05, 1.37326e-12, 5.70184e-20, 2.43208e-27, + 4.92305e-05, 1.98674e-12, 8.24901e-20, 3.51856e-27, + 8.08507e-05, 3.26278e-12, 1.35471e-19, 5.77841e-27, + 1.25019e-04, 5.04514e-12, 2.09472e-19, 8.93477e-27, + 1.96584e-04, 7.93293e-12, 3.29363e-19, 1.40481e-26, + 3.14489e-04, 1.26902e-11, 5.26848e-19, 2.24703e-26, + 5.06846e-04, 2.04508e-11, 8.48987e-19, 3.62076e-26, + 8.07280e-04, 3.25711e-11, 1.35207e-18, 5.76597e-26, + 1.28667e-03, 5.19094e-11, 2.15469e-18, 9.18830e-26, + 2.05240e-03, 8.27959e-11, 3.43651e-18, 1.46534e-25, + 3.27023e-03, 1.31912e-10, 5.47463e-18, 2.33420e-25, + 5.23895e-03, 2.11300e-10, 8.76840e-18, 3.73817e-25, + 8.45019e-03, 3.40772e-10, 1.41393e-17, 6.02717e-25, + 1.37157e-02, 5.53037e-10, 2.29434e-17, 9.77885e-25, + 2.24099e-02, 9.03468e-10, 3.74764e-17, 1.59710e-24, + 3.70041e-02, 1.49164e-09, 6.18661e-17, 2.63618e-24, + 6.21584e-02, 2.50530e-09, 1.03896e-16, 4.42660e-24, + 1.07033e-01, 4.31351e-09, 1.78864e-16, 7.62000e-24, + 1.90089e-01, 7.66007e-09, 3.17606e-16, 1.35297e-23, + 3.49470e-01, 1.40818e-08, 5.83831e-16, 2.48691e-23, + 6.64947e-01, 2.67926e-08, 1.11077e-15, 4.73128e-23, + 1.30413e+00, 5.25455e-08, 2.17837e-15, 9.27841e-23, + 2.61640e+00, 1.05417e-07, 4.37015e-15, 1.86136e-22, + 5.31790e+00, 2.14259e-07, 8.88223e-15, 3.78313e-22, + 1.08366e+01, 4.36604e-07, 1.80995e-14, 7.70889e-22, + 2.19132e+01, 8.82874e-07, 3.65995e-14, 1.55883e-21, + 4.35354e+01, 1.75402e-06, 7.27125e-14, 3.09693e-21, + 8.42362e+01, 3.39383e-06, 1.40690e-13, 5.99219e-21, + 1.57704e+02, 6.35380e-06, 2.63395e-13, 1.12183e-20, + 2.84822e+02, 1.14753e-05, 4.75704e-13, 2.02608e-20, + 4.96653e+02, 2.00098e-05, 8.29500e-13, 3.53294e-20, + 8.39966e+02, 3.38417e-05, 1.40289e-12, 5.97510e-20, + 1.38932e+03, 5.59749e-05, 2.32042e-12, 9.88295e-20 }; + + double F50_kpMg2SiO4[] = + { 1.05240e-01, 1.77320e-08, 3.18492e-15, 5.89732e-22, + 1.32588e-01, 2.23399e-08, 4.01256e-15, 7.42980e-22, + 1.67016e-01, 2.81408e-08, 5.05449e-15, 9.35908e-22, + 2.10360e-01, 3.54438e-08, 6.36620e-15, 1.17879e-21, + 2.71887e-01, 4.58106e-08, 8.22824e-15, 1.52357e-21, + 3.55694e-01, 5.99313e-08, 1.07645e-14, 1.99320e-21, + 4.84932e-01, 8.17069e-08, 1.46757e-14, 2.71741e-21, + 6.99767e-01, 1.17905e-07, 2.11774e-14, 3.92128e-21, + 1.05860e+00, 1.78364e-07, 3.20367e-14, 5.93204e-21, + 1.62902e+00, 2.74475e-07, 4.92997e-14, 9.12851e-21, + 2.54260e+00, 4.28406e-07, 7.69478e-14, 1.42479e-20, + 3.96488e+00, 6.68047e-07, 1.19991e-13, 2.22179e-20, + 6.10630e+00, 1.02886e-06, 1.84797e-13, 3.42178e-20, + 9.28766e+00, 1.56489e-06, 2.81076e-13, 5.20451e-20, + 1.39265e+01, 2.34649e-06, 4.21463e-13, 7.80396e-20, + 2.05382e+01, 3.46051e-06, 6.21558e-13, 1.15090e-19, + 3.00649e+01, 5.06568e-06, 9.09868e-13, 1.68475e-19, + 4.55102e+01, 7.66807e-06, 1.37729e-12, 2.55025e-19, + 7.47839e+01, 1.26004e-05, 2.26322e-12, 4.19065e-19, + 1.29621e+02, 2.18400e-05, 3.92277e-12, 7.26354e-19, + 2.14820e+02, 3.61953e-05, 6.50119e-12, 1.20378e-18, + 3.20002e+02, 5.39175e-05, 9.68435e-12, 1.79319e-18, + 4.29768e+02, 7.24122e-05, 1.30063e-11, 2.40829e-18, + 5.30829e+02, 8.94401e-05, 1.60647e-11, 2.97460e-18, + 5.99696e+02, 1.01044e-04, 1.81489e-11, 3.36051e-18, + 6.06539e+02, 1.02197e-04, 1.83560e-11, 3.39886e-18, + 5.43264e+02, 9.15353e-05, 1.64410e-11, 3.04428e-18, + 4.33547e+02, 7.30489e-05, 1.31206e-11, 2.42946e-18, + 3.13324e+02, 5.27923e-05, 9.48225e-12, 1.75577e-18, + 2.09008e+02, 3.52161e-05, 6.32532e-12, 1.17122e-18, + 1.31150e+02, 2.20976e-05, 3.96905e-12, 7.34924e-19, + 7.90692e+01, 1.33225e-05, 2.39291e-12, 4.43080e-19, + 4.73403e+01, 7.97645e-06, 1.43269e-12, 2.65282e-19, + 2.96433e+01, 4.99469e-06, 8.97122e-13, 1.66115e-19, + 2.04754e+01, 3.45001e-06, 6.19680e-13, 1.14743e-19 }; + + double F50_kpMgSiO3[] = + { 2.19890e-02, 2.92460e-09, 4.05846e-16, 5.77498e-23, + 3.90612e-02, 5.19526e-09, 7.20944e-16, 1.02587e-22, + 6.05539e-02, 8.05385e-09, 1.11763e-15, 1.59033e-22, + 8.76116e-02, 1.16526e-08, 1.61703e-15, 2.30095e-22, + 1.43288e-01, 1.90577e-08, 2.64462e-15, 3.76317e-22, + 2.19266e-01, 2.91631e-08, 4.04694e-15, 5.75860e-22, + 3.36256e-01, 4.47230e-08, 6.20619e-15, 8.83109e-22, + 5.14336e-01, 6.84082e-08, 9.49297e-15, 1.35080e-21, + 7.97216e-01, 1.06032e-07, 1.47140e-14, 2.09373e-21, + 1.25414e+00, 1.66804e-07, 2.31474e-14, 3.29375e-21, + 2.03450e+00, 2.70594e-07, 3.75503e-14, 5.34322e-21, + 3.34648e+00, 4.45091e-07, 6.17651e-14, 8.78886e-21, + 5.45893e+00, 7.26054e-07, 1.00754e-13, 1.43368e-20, + 8.82117e+00, 1.17324e-06, 1.62810e-13, 2.31671e-20, + 1.41825e+01, 1.88631e-06, 2.61763e-13, 3.72475e-20, + 2.28419e+01, 3.03804e-06, 4.21588e-13, 5.99898e-20, + 3.71178e+01, 4.93677e-06, 6.85074e-13, 9.74826e-20, + 6.14273e+01, 8.17002e-06, 1.13375e-12, 1.61327e-19, + 1.03847e+02, 1.38119e-05, 1.91667e-12, 2.72733e-19, + 1.75507e+02, 2.33429e-05, 3.23928e-12, 4.60933e-19, + 2.82060e+02, 3.75148e-05, 5.20591e-12, 7.40775e-19, + 4.14519e+02, 5.51322e-05, 7.65067e-12, 1.08865e-18, + 5.59962e+02, 7.44767e-05, 1.03351e-11, 1.47063e-18, + 7.11026e+02, 9.45685e-05, 1.31232e-11, 1.86737e-18, + 8.40809e+02, 1.11830e-04, 1.55186e-11, 2.20822e-18, + 8.95315e+02, 1.19080e-04, 1.65246e-11, 2.35137e-18, + 8.40416e+02, 1.11778e-04, 1.55114e-11, 2.20719e-18, + 6.96694e+02, 9.26624e-05, 1.28587e-11, 1.82973e-18, + 5.18204e+02, 6.89226e-05, 9.56436e-12, 1.36096e-18, + 3.52865e+02, 4.69321e-05, 6.51275e-12, 9.26731e-19, + 2.24211e+02, 2.98208e-05, 4.13822e-12, 5.88848e-19, + 1.35138e+02, 1.79738e-05, 2.49421e-12, 3.54913e-19, + 7.83122e+01, 1.04158e-05, 1.44539e-12, 2.05672e-19, + 4.41556e+01, 5.87282e-06, 8.14969e-13, 1.15966e-19, + 2.45896e+01, 3.27050e-06, 4.53847e-13, 6.45802e-20 }; + + double F50_kpFe3O4[] = + { 1.47700e-02, 8.71144e-10, 5.19508e-17, 3.12839e-24, + 2.47694e-02, 1.46092e-09, 8.71220e-17, 5.24635e-24, + 3.73580e-02, 2.20340e-09, 1.31400e-16, 7.91270e-24, + 5.32060e-02, 3.13813e-09, 1.87143e-16, 1.12694e-23, + 8.50036e-02, 5.01357e-09, 2.98985e-16, 1.80044e-23, + 1.29213e-01, 7.62106e-09, 4.54483e-16, 2.73683e-23, + 2.00170e-01, 1.18061e-08, 7.04061e-16, 4.23974e-23, + 3.15560e-01, 1.86119e-08, 1.10993e-15, 6.68379e-23, + 5.01384e-01, 2.95719e-08, 1.76353e-15, 1.06197e-22, + 7.88907e-01, 4.65303e-08, 2.77484e-15, 1.67096e-22, + 1.24250e+00, 7.32834e-08, 4.37027e-15, 2.63171e-22, + 1.95225e+00, 1.15145e-07, 6.86667e-15, 4.13500e-22, + 3.04002e+00, 1.79302e-07, 1.06927e-14, 6.43899e-22, + 4.68918e+00, 2.76571e-07, 1.64933e-14, 9.93203e-22, + 7.12599e+00, 4.20295e-07, 2.50644e-14, 1.50934e-21, + 1.05834e+01, 6.24215e-07, 3.72252e-14, 2.24164e-21, + 1.52356e+01, 8.98605e-07, 5.35885e-14, 3.22701e-21, + 2.13345e+01, 1.25832e-06, 7.50404e-14, 4.51881e-21, + 2.98061e+01, 1.75798e-06, 1.04837e-13, 6.31314e-21, + 4.27642e+01, 2.52226e-06, 1.50415e-13, 9.05777e-21, + 6.30370e+01, 3.71796e-06, 2.21721e-13, 1.33517e-20, + 9.29361e+01, 5.48143e-06, 3.26886e-13, 1.96845e-20, + 1.32987e+02, 7.84365e-06, 4.67758e-13, 2.81676e-20, + 1.82150e+02, 1.07433e-05, 6.40681e-13, 3.85808e-20, + 2.40388e+02, 1.41782e-05, 8.45520e-13, 5.09158e-20, + 3.12065e+02, 1.84058e-05, 1.09763e-12, 6.60977e-20, + 4.08414e+02, 2.40885e-05, 1.43652e-12, 8.65051e-20, + 5.49591e+02, 3.24152e-05, 1.93309e-12, 1.16407e-19, + 7.67451e+02, 4.52647e-05, 2.69937e-12, 1.62552e-19, + 1.10725e+03, 6.53066e-05, 3.89457e-12, 2.34525e-19, + 1.62060e+03, 9.55840e-05, 5.70017e-12, 3.43255e-19, + 2.33999e+03, 1.38014e-04, 8.23049e-12, 4.95627e-19, + 3.24369e+03, 1.91315e-04, 1.14091e-11, 6.87037e-19, + 4.25718e+03, 2.51091e-04, 1.49739e-11, 9.01702e-19, + 5.34014e+03, 3.14965e-04, 1.87830e-11, 1.13108e-18 }; + + double F50_kpAC[] = + { 3.27960e-01, 2.23600e-07, 2.14215e-13, 2.51135e-19, + 4.38752e-01, 2.99136e-07, 2.86582e-13, 3.35973e-19, + 5.78230e-01, 3.94231e-07, 3.77685e-13, 4.42778e-19, + 7.53823e-01, 5.13949e-07, 4.92378e-13, 5.77238e-19, + 1.04013e+00, 7.09149e-07, 6.79388e-13, 7.96479e-19, + 1.41735e+00, 9.66336e-07, 9.25781e-13, 1.08534e-18, + 1.95292e+00, 1.33148e-06, 1.27560e-12, 1.49545e-18, + 2.71530e+00, 1.85127e-06, 1.77357e-12, 2.07925e-18, + 3.79675e+00, 2.58859e-06, 2.47995e-12, 2.90737e-18, + 5.29742e+00, 3.61173e-06, 3.46016e-12, 4.05652e-18, + 7.37832e+00, 5.03048e-06, 4.81937e-12, 5.65000e-18, + 1.02167e+01, 6.96570e-06, 6.67339e-12, 7.82359e-18, + 1.40420e+01, 9.57377e-06, 9.17203e-12, 1.07529e-17, + 1.92020e+01, 1.30918e-05, 1.25425e-11, 1.47044e-17, + 2.61614e+01, 1.78368e-05, 1.70885e-11, 2.00340e-17, + 3.55303e+01, 2.42246e-05, 2.32084e-11, 2.72089e-17, + 4.81604e+01, 3.28360e-05, 3.14588e-11, 3.68819e-17, + 6.53156e+01, 4.45330e-05, 4.26657e-11, 5.00213e-17, + 8.87641e+01, 6.05213e-05, 5.79846e-11, 6.79824e-17, + 1.20700e+02, 8.22973e-05, 7.88495e-11, 9.24471e-17, + 1.63611e+02, 1.11558e-04, 1.06888e-10, 1.25326e-16, + 2.20556e+02, 1.50393e-04, 1.44104e-10, 1.68969e-16, + 2.96069e+02, 2.01894e-04, 1.93464e-10, 2.26864e-16, + 3.96959e+02, 2.70713e-04, 2.59434e-10, 3.04254e-16, + 5.31398e+02, 3.62437e-04, 3.47381e-10, 4.07456e-16, + 7.06744e+02, 4.82105e-04, 4.62166e-10, 5.42204e-16, + 9.30503e+02, 6.34887e-04, 6.08797e-10, 7.14450e-16, + 1.21574e+03, 8.29802e-04, 7.96038e-10, 9.34622e-16, + 1.58603e+03, 1.08311e-03, 1.03970e-09, 1.22157e-15, + 2.07753e+03, 1.41988e-03, 1.36429e-09, 1.60466e-15, + 2.74067e+03, 1.87531e-03, 1.80443e-09, 2.12568e-15, + 3.64502e+03, 2.49832e-03, 2.40876e-09, 2.84400e-15, + 4.89065e+03, 3.35972e-03, 3.24810e-09, 3.84654e-15, + 6.62881e+03, 4.56615e-03, 4.42856e-09, 5.26292e-15, + 9.09708e+03, 6.28233e-03, 6.11057e-09, 7.28448e-15 }; + + double F50_kpSiO2D[] = + { 7.60360e-02, 7.46380e-09, 7.39712e-16, 7.36277e-23, + 9.07207e-02, 8.90526e-09, 8.82572e-16, 8.78473e-23, + 1.09208e-01, 1.07200e-08, 1.06242e-15, 1.05749e-22, + 1.32481e-01, 1.30045e-08, 1.28884e-15, 1.28285e-22, + 1.58907e-01, 1.55986e-08, 1.54592e-15, 1.53874e-22, + 1.91565e-01, 1.88042e-08, 1.86363e-15, 1.85497e-22, + 2.30490e-01, 2.26252e-08, 2.24231e-15, 2.23190e-22, + 2.76795e-01, 2.71706e-08, 2.69279e-15, 2.68028e-22, + 3.33074e-01, 3.26950e-08, 3.24029e-15, 3.22524e-22, + 4.05325e-01, 3.97872e-08, 3.94318e-15, 3.92487e-22, + 5.08160e-01, 4.98817e-08, 4.94361e-15, 4.92065e-22, + 6.72472e-01, 6.60108e-08, 6.54211e-15, 6.51173e-22, + 9.48549e-01, 9.31109e-08, 9.22792e-15, 9.18506e-22, + 1.41787e+00, 1.39180e-07, 1.37937e-14, 1.37297e-21, + 2.19502e+00, 2.15466e-07, 2.13541e-14, 2.12549e-21, + 3.46719e+00, 3.40344e-07, 3.37304e-14, 3.35738e-21, + 5.76852e+00, 5.66246e-07, 5.61188e-14, 5.58582e-21, + 1.17194e+01, 1.15039e-06, 1.14012e-13, 1.13482e-20, + 3.16449e+01, 3.10631e-06, 3.07856e-13, 3.06426e-20, + 8.68296e+01, 8.52331e-06, 8.44717e-13, 8.40795e-20, + 1.92300e+02, 1.88764e-05, 1.87078e-12, 1.86209e-19, + 3.36231e+02, 3.30049e-05, 3.27100e-12, 3.25581e-19, + 5.05825e+02, 4.96525e-05, 4.92089e-12, 4.89804e-19, + 7.20624e+02, 7.07374e-05, 7.01055e-12, 6.97800e-19, + 9.77376e+02, 9.59406e-05, 9.50836e-12, 9.46420e-19, + 1.18646e+03, 1.16464e-04, 1.15424e-11, 1.14888e-18, + 1.23845e+03, 1.21568e-04, 1.20482e-11, 1.19922e-18, + 1.11188e+03, 1.09144e-04, 1.08169e-11, 1.07667e-18, + 8.76396e+02, 8.60282e-05, 8.52597e-12, 8.48638e-19, + 6.22207e+02, 6.10766e-05, 6.05311e-12, 6.02500e-19, + 4.07290e+02, 3.99801e-05, 3.96230e-12, 3.94390e-19, + 2.50573e+02, 2.45966e-05, 2.43769e-12, 2.42636e-19, + 1.47073e+02, 1.44369e-05, 1.43080e-12, 1.42415e-19, + 8.33122e+01, 8.17804e-06, 8.10499e-13, 8.06735e-20, + 4.59586e+01, 4.51135e-06, 4.47106e-13, 4.45029e-20 }; + + double F50_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07300e-26, + 1.81240e-03, 7.30662e-11, 3.02982e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75377e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92410e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11486e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07270e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84776e-24, + 3.45425e-02, 1.39257e-09, 5.77453e-17, 2.45980e-24, + 4.22006e-02, 1.70130e-09, 7.05475e-17, 3.00514e-24, + 4.71420e-02, 1.90051e-09, 7.88080e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22374e-17, 3.50310e-24, + 5.05162e-02, 2.03654e-09, 8.44487e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66588e-17, 4.11741e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29671e-24, + 1.78786e-01, 7.20770e-09, 2.98880e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29543e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05873e-22, + 3.92751e+01, 1.58336e-06, 6.56568e-14, 2.79681e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41452e-13, 2.73242e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48615e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28885e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79620e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47600e-20, + 1.09978e+03, 4.43372e-05, 1.83852e-12, 7.83160e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73701e-20, + 5.38690e+02, 2.17171e-05, 9.00536e-13, 3.83605e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39509e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58729e-06, 1.90220e-13, 8.10286e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48920e-21, + 3.41529e+01, 1.37686e-06, 5.70940e-14, 2.43205e-21, + 1.81893e+01, 7.33294e-07, 3.04073e-14, 1.29527e-21 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->F50_kpFeM [itab] = F50_kpFeM [itab]; + my_rates->F50_kpMg2SiO4 [itab] = F50_kpMg2SiO4 [itab]; + my_rates->F50_kpMgSiO3 [itab] = F50_kpMgSiO3 [itab]; + my_rates->F50_kpFe3O4 [itab] = F50_kpFe3O4 [itab]; + my_rates->F50_kpAC [itab] = F50_kpAC [itab]; + my_rates->F50_kpSiO2D [itab] = F50_kpSiO2D [itab]; + my_rates->F50_kpAl2O3 [itab] = F50_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_F80.c b/src/clib/calc_rates_dust_F80.c new file mode 100644 index 00000000..e967b434 --- /dev/null +++ b/src/clib/calc_rates_dust_F80.c @@ -0,0 +1,372 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_F80(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->F80_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->F80_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->F80_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->F80_r0Fe3O4 = malloc(3 * sizeof(double)); + my_chemistry->F80_r0AC = malloc(3 * sizeof(double)); + my_chemistry->F80_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->F80_r0Al2O3 = malloc(3 * sizeof(double)); + + my_chemistry->F80_XC = 2.52563e-01; + my_chemistry->F80_XO = 7.46061e-01; + my_chemistry->F80_XMg = 1.36917e-03; + my_chemistry->F80_XAl = 1.55602e-08; + my_chemistry->F80_XSi = 3.63906e-06; + my_chemistry->F80_XS = 0.00000e+00; + my_chemistry->F80_XFe = 2.43915e-06; + + my_chemistry->F80_fC = 2.43883e-01; + my_chemistry->F80_fO = 7.46061e-01; + my_chemistry->F80_fMg = 1.36917e-03; + my_chemistry->F80_fAl = 1.55602e-08; + my_chemistry->F80_fSi = 3.63906e-06; + my_chemistry->F80_fS = 0.00000e+00; + my_chemistry->F80_fFe = 2.43915e-06; + + my_chemistry->F80_fFeM = 3.87590e-26; + my_chemistry->F80_fMg2SiO4 = 2.36180e-13; + my_chemistry->F80_fMgSiO3 = 2.48190e-12; + my_chemistry->F80_fFe3O4 = 3.01120e-15; + my_chemistry->F80_fAC = 8.68025e-03; + my_chemistry->F80_fSiO2D = 3.70132e-14; + my_chemistry->F80_fAl2O3 = 3.77811e-18; + + my_chemistry->F80_r0FeM [0] = 4.02891e-08; + my_chemistry->F80_r0Mg2SiO4 [0] = 5.88698e-08; + my_chemistry->F80_r0MgSiO3 [0] = 5.87709e-08; + my_chemistry->F80_r0Fe3O4 [0] = 4.03342e-08; + my_chemistry->F80_r0AC [0] = 4.22607e-06; + my_chemistry->F80_r0SiO2D [0] = 4.03439e-08; + my_chemistry->F80_r0Al2O3 [0] = 4.03146e-08; + + my_chemistry->F80_r0FeM [1] = 1.67016e-15; + my_chemistry->F80_r0Mg2SiO4 [1] = 3.50624e-15; + my_chemistry->F80_r0MgSiO3 [1] = 3.49547e-15; + my_chemistry->F80_r0Fe3O4 [1] = 1.67365e-15; + my_chemistry->F80_r0AC [1] = 2.30435e-11; + my_chemistry->F80_r0SiO2D [1] = 1.67461e-15; + my_chemistry->F80_r0Al2O3 [1] = 1.67171e-15; + + my_chemistry->F80_r0FeM [2] = 7.11339e-23; + my_chemistry->F80_r0Mg2SiO4 [2] = 2.10950e-22; + my_chemistry->F80_r0MgSiO3 [2] = 2.10029e-22; + my_chemistry->F80_r0Fe3O4 [2] = 7.13577e-23; + my_chemistry->F80_r0AC [2] = 1.46801e-16; + my_chemistry->F80_r0SiO2D [2] = 7.14309e-23; + my_chemistry->F80_r0Al2O3 [2] = 7.12106e-23; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->F80_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->F80_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F80_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F80_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->F80_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->F80_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->F80_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); + + double F80_kpFeM[] = + { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, + 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, + 3.40288e-05, 1.37326e-12, 5.70184e-20, 2.43208e-27, + 4.92305e-05, 1.98674e-12, 8.24901e-20, 3.51856e-27, + 8.08507e-05, 3.26278e-12, 1.35471e-19, 5.77841e-27, + 1.25019e-04, 5.04514e-12, 2.09472e-19, 8.93477e-27, + 1.96584e-04, 7.93293e-12, 3.29363e-19, 1.40481e-26, + 3.14489e-04, 1.26902e-11, 5.26848e-19, 2.24703e-26, + 5.06846e-04, 2.04508e-11, 8.48987e-19, 3.62076e-26, + 8.07280e-04, 3.25711e-11, 1.35207e-18, 5.76597e-26, + 1.28667e-03, 5.19094e-11, 2.15469e-18, 9.18830e-26, + 2.05240e-03, 8.27959e-11, 3.43651e-18, 1.46534e-25, + 3.27023e-03, 1.31912e-10, 5.47463e-18, 2.33420e-25, + 5.23895e-03, 2.11300e-10, 8.76840e-18, 3.73817e-25, + 8.45019e-03, 3.40772e-10, 1.41393e-17, 6.02717e-25, + 1.37157e-02, 5.53037e-10, 2.29434e-17, 9.77885e-25, + 2.24099e-02, 9.03468e-10, 3.74764e-17, 1.59710e-24, + 3.70041e-02, 1.49164e-09, 6.18661e-17, 2.63618e-24, + 6.21584e-02, 2.50530e-09, 1.03896e-16, 4.42660e-24, + 1.07033e-01, 4.31351e-09, 1.78864e-16, 7.62000e-24, + 1.90089e-01, 7.66007e-09, 3.17606e-16, 1.35297e-23, + 3.49470e-01, 1.40818e-08, 5.83831e-16, 2.48691e-23, + 6.64947e-01, 2.67926e-08, 1.11077e-15, 4.73128e-23, + 1.30413e+00, 5.25455e-08, 2.17837e-15, 9.27841e-23, + 2.61640e+00, 1.05417e-07, 4.37015e-15, 1.86136e-22, + 5.31790e+00, 2.14259e-07, 8.88223e-15, 3.78313e-22, + 1.08366e+01, 4.36604e-07, 1.80995e-14, 7.70889e-22, + 2.19132e+01, 8.82874e-07, 3.65995e-14, 1.55883e-21, + 4.35354e+01, 1.75402e-06, 7.27125e-14, 3.09693e-21, + 8.42362e+01, 3.39383e-06, 1.40690e-13, 5.99219e-21, + 1.57704e+02, 6.35380e-06, 2.63395e-13, 1.12183e-20, + 2.84822e+02, 1.14753e-05, 4.75704e-13, 2.02608e-20, + 4.96653e+02, 2.00098e-05, 8.29500e-13, 3.53294e-20, + 8.39966e+02, 3.38417e-05, 1.40289e-12, 5.97510e-20, + 1.38932e+03, 5.59749e-05, 2.32042e-12, 9.88295e-20 }; + + double F80_kpMg2SiO4[] = + { 1.05240e-01, 6.19546e-09, 3.68996e-16, 2.22004e-23, + 1.32588e-01, 7.80541e-09, 4.64884e-16, 2.79694e-23, + 1.67016e-01, 9.83223e-09, 5.85599e-16, 3.52321e-23, + 2.10360e-01, 1.23838e-08, 7.37570e-16, 4.43753e-23, + 2.71887e-01, 1.60059e-08, 9.53300e-16, 5.73545e-23, + 3.55694e-01, 2.09396e-08, 1.24715e-15, 7.50336e-23, + 4.84932e-01, 2.85479e-08, 1.70029e-15, 1.02296e-22, + 6.99767e-01, 4.11952e-08, 2.45355e-15, 1.47616e-22, + 1.05860e+00, 6.23193e-08, 3.71169e-15, 2.23311e-22, + 1.62902e+00, 9.59000e-08, 5.71172e-15, 3.43641e-22, + 2.54260e+00, 1.49682e-07, 8.91495e-15, 5.36361e-22, + 3.96488e+00, 2.33412e-07, 1.39018e-14, 8.36390e-22, + 6.10630e+00, 3.59476e-07, 2.14101e-14, 1.28812e-21, + 9.28766e+00, 5.46763e-07, 3.25647e-14, 1.95923e-21, + 1.39265e+01, 8.19849e-07, 4.88295e-14, 2.93779e-21, + 2.05382e+01, 1.20908e-06, 7.20119e-14, 4.33254e-21, + 3.00649e+01, 1.76992e-06, 1.05415e-13, 6.34219e-21, + 4.55102e+01, 2.67918e-06, 1.59569e-13, 9.60036e-21, + 7.47839e+01, 4.40251e-06, 2.62210e-13, 1.57756e-20, + 1.29621e+02, 7.63075e-06, 4.54481e-13, 2.73435e-20, + 2.14820e+02, 1.26464e-05, 7.53210e-13, 4.53162e-20, + 3.20002e+02, 1.88384e-05, 1.12200e-12, 6.75043e-20, + 4.29768e+02, 2.53004e-05, 1.50687e-12, 9.06596e-20, + 5.30827e+02, 3.12497e-05, 1.86120e-12, 1.11978e-19, + 5.99694e+02, 3.53039e-05, 2.10267e-12, 1.26505e-19, + 6.06537e+02, 3.57067e-05, 2.12666e-12, 1.27949e-19, + 5.43262e+02, 3.19817e-05, 1.90480e-12, 1.14601e-19, + 4.33545e+02, 2.55227e-05, 1.52011e-12, 9.14563e-20, + 3.13324e+02, 1.84453e-05, 1.09859e-12, 6.60956e-20, + 2.09006e+02, 1.23041e-05, 7.32824e-13, 4.40898e-20, + 1.31150e+02, 7.72078e-06, 4.59843e-13, 2.76661e-20, + 7.90683e+01, 4.65474e-06, 2.77232e-13, 1.66794e-20, + 4.73389e+01, 2.78683e-06, 1.65981e-13, 9.98614e-21, + 2.96409e+01, 1.74496e-06, 1.03928e-13, 6.25275e-21, + 2.04709e+01, 1.20512e-06, 7.17759e-14, 4.31834e-21 }; + + double F80_kpMgSiO3[] = + { 2.19890e-02, 1.29231e-09, 7.68620e-17, 4.61833e-24, + 3.90612e-02, 2.29567e-09, 1.36538e-16, 8.20401e-24, + 6.05539e-02, 3.55881e-09, 2.11665e-16, 1.27181e-23, + 8.76116e-02, 5.14902e-09, 3.06244e-16, 1.84010e-23, + 1.43288e-01, 8.42115e-09, 5.00858e-16, 3.00946e-23, + 2.19266e-01, 1.28865e-08, 7.66440e-16, 4.60523e-23, + 3.36256e-01, 1.97621e-08, 1.17537e-15, 7.06235e-23, + 5.14336e-01, 3.02280e-08, 1.79785e-15, 1.08026e-22, + 7.97216e-01, 4.68532e-08, 2.78665e-15, 1.67439e-22, + 1.25414e+00, 7.37070e-08, 4.38381e-15, 2.63406e-22, + 2.03450e+00, 1.19569e-07, 7.11154e-15, 4.27305e-22, + 3.34648e+00, 1.96676e-07, 1.16975e-14, 7.02858e-22, + 5.45893e+00, 3.20827e-07, 1.90816e-14, 1.14654e-21, + 8.82117e+00, 5.18428e-07, 3.08342e-14, 1.85270e-21, + 1.41825e+01, 8.33519e-07, 4.95746e-14, 2.97874e-21, + 2.28419e+01, 1.34244e-06, 7.98433e-14, 4.79747e-21, + 3.71178e+01, 2.18145e-06, 1.29744e-13, 7.79582e-21, + 6.14272e+01, 3.61014e-06, 2.14717e-13, 1.29015e-20, + 1.03847e+02, 6.10317e-06, 3.62993e-13, 2.18108e-20, + 1.75507e+02, 1.03147e-05, 6.13479e-13, 3.68615e-20, + 2.82060e+02, 1.65769e-05, 9.85934e-13, 5.92409e-20, + 4.14519e+02, 2.43617e-05, 1.44894e-12, 8.70611e-20, + 5.59961e+02, 3.29094e-05, 1.95733e-12, 1.17608e-19, + 7.11024e+02, 4.17876e-05, 2.48537e-12, 1.49336e-19, + 8.40806e+02, 4.94150e-05, 2.93902e-12, 1.76594e-19, + 8.95312e+02, 5.26183e-05, 3.12954e-12, 1.88042e-19, + 8.40415e+02, 4.93920e-05, 2.93765e-12, 1.76512e-19, + 6.96693e+02, 4.09453e-05, 2.43527e-12, 1.46326e-19, + 5.18202e+02, 3.04552e-05, 1.81136e-12, 1.08838e-19, + 3.52864e+02, 2.07382e-05, 1.23343e-12, 7.41118e-20, + 2.24210e+02, 1.31770e-05, 7.83720e-13, 4.70907e-20, + 1.35138e+02, 7.94218e-06, 4.72371e-13, 2.83829e-20, + 7.83119e+01, 4.60247e-06, 2.73737e-13, 1.64478e-20, + 4.41553e+01, 2.59505e-06, 1.54344e-13, 9.27391e-21, + 2.45888e+01, 1.44511e-06, 8.59497e-14, 5.16438e-21 }; + + double F80_kpFe3O4[] = + { 1.47700e-02, 5.95736e-10, 2.47198e-17, 1.05395e-24, + 2.47694e-02, 9.99055e-10, 4.14553e-17, 1.76749e-24, + 3.73580e-02, 1.50680e-09, 6.25240e-17, 2.66578e-24, + 5.32060e-02, 2.14602e-09, 8.90481e-17, 3.79666e-24, + 8.50036e-02, 3.42855e-09, 1.42266e-16, 6.06566e-24, + 1.29213e-01, 5.21170e-09, 2.16257e-16, 9.22034e-24, + 2.00170e-01, 8.07368e-09, 3.35013e-16, 1.42836e-23, + 3.15560e-01, 1.27279e-08, 5.28136e-16, 2.25176e-23, + 5.01384e-01, 2.02229e-08, 8.39139e-16, 3.57776e-23, + 7.88907e-01, 3.18199e-08, 1.32035e-15, 5.62946e-23, + 1.24250e+00, 5.01152e-08, 2.07951e-15, 8.86619e-23, + 1.95225e+00, 7.87422e-08, 3.26737e-15, 1.39308e-22, + 3.04002e+00, 1.22617e-07, 5.08792e-15, 2.16929e-22, + 4.68918e+00, 1.89134e-07, 7.84803e-15, 3.34609e-22, + 7.12599e+00, 2.87421e-07, 1.19264e-14, 5.08494e-22, + 1.05834e+01, 4.26872e-07, 1.77129e-14, 7.55206e-22, + 1.52356e+01, 6.14515e-07, 2.54990e-14, 1.08718e-21, + 2.13345e+01, 8.60511e-07, 3.57065e-14, 1.52238e-21, + 2.98061e+01, 1.20220e-06, 4.98848e-14, 2.12689e-21, + 4.27642e+01, 1.72486e-06, 7.15721e-14, 3.05155e-21, + 6.30370e+01, 2.54254e-06, 1.05502e-13, 4.49817e-21, + 9.29361e+01, 3.74850e-06, 1.55542e-13, 6.63170e-21, + 1.32987e+02, 5.36392e-06, 2.22573e-13, 9.48964e-21, + 1.82150e+02, 7.34689e-06, 3.04855e-13, 1.29978e-20, + 2.40388e+02, 9.69583e-06, 4.02324e-13, 1.71535e-20, + 3.12065e+02, 1.25869e-05, 5.22286e-13, 2.22682e-20, + 4.08414e+02, 1.64730e-05, 6.83540e-13, 2.91435e-20, + 5.49591e+02, 2.21673e-05, 9.19821e-13, 3.92175e-20, + 7.67451e+02, 3.09545e-05, 1.28444e-12, 5.47635e-20, + 1.10725e+03, 4.46602e-05, 1.85315e-12, 7.90111e-20, + 1.62060e+03, 6.53655e-05, 2.71231e-12, 1.15642e-19, + 2.33999e+03, 9.43815e-05, 3.91631e-12, 1.66976e-19, + 3.24367e+03, 1.30831e-04, 5.42876e-12, 2.31461e-19, + 4.25716e+03, 1.71709e-04, 7.12499e-12, 3.03781e-19, + 5.34010e+03, 2.15389e-04, 8.93744e-12, 3.81058e-19 }; + + double F80_kpAC[] = + { 3.27960e-01, 1.38598e-06, 7.55735e-12, 4.81450e-17, + 4.38752e-01, 1.85420e-06, 1.01104e-11, 6.44096e-17, + 5.78230e-01, 2.44365e-06, 1.33245e-11, 8.48855e-17, + 7.53823e-01, 3.18572e-06, 1.73708e-11, 1.10663e-16, + 1.04016e+00, 4.39581e-06, 2.39692e-11, 1.52700e-16, + 1.41740e+00, 5.99012e-06, 3.26627e-11, 2.08084e-16, + 1.95298e+00, 8.25351e-06, 4.50044e-11, 2.86710e-16, + 2.71536e+00, 1.14754e-05, 6.25729e-11, 3.98636e-16, + 3.79688e+00, 1.60461e-05, 8.74963e-11, 5.57421e-16, + 5.29770e+00, 2.23889e-05, 1.22083e-10, 7.77774e-16, + 7.37879e+00, 3.11841e-05, 1.70043e-10, 1.08333e-15, + 1.02177e+01, 4.31826e-05, 2.35472e-10, 1.50021e-15, + 1.40437e+01, 5.93525e-05, 3.23651e-10, 2.06204e-15, + 1.92054e+01, 8.11692e-05, 4.42628e-10, 2.82017e-15, + 2.61678e+01, 1.10598e-04, 6.03124e-10, 3.84293e-15, + 3.55420e+01, 1.50223e-04, 8.19247e-10, 5.22035e-15, + 4.81826e+01, 2.03661e-04, 1.11074e-09, 7.07845e-15, + 6.53571e+01, 2.76274e-04, 1.50689e-09, 9.60430e-15, + 8.88432e+01, 3.75591e-04, 2.04885e-09, 1.30610e-14, + 1.20848e+02, 5.10965e-04, 2.78778e-09, 1.77762e-14, + 1.63896e+02, 6.93122e-04, 3.78255e-09, 2.41285e-14, + 2.21094e+02, 9.35280e-04, 5.10587e-09, 3.25877e-14, + 2.97091e+02, 1.25728e-03, 6.86710e-09, 4.38623e-14, + 3.98900e+02, 1.68904e-03, 9.23101e-09, 5.90159e-14, + 5.35045e+02, 2.26701e-03, 1.23979e-08, 7.93362e-14, + 7.13531e+02, 3.02568e-03, 1.65576e-08, 1.06036e-13, + 9.43152e+02, 4.00348e-03, 2.19225e-08, 1.40472e-13, + 1.23958e+03, 5.26932e-03, 2.88749e-08, 1.85093e-13, + 1.63174e+03, 6.95105e-03, 3.81274e-08, 2.44493e-13, + 2.16646e+03, 9.25803e-03, 5.08543e-08, 3.26274e-13, + 2.91544e+03, 1.25164e-02, 6.89019e-08, 4.42468e-13, + 3.98965e+03, 1.72412e-02, 9.52155e-08, 6.12399e-13, + 5.56191e+03, 2.42454e-02, 1.34481e-07, 8.66957e-13, + 7.88390e+03, 3.47095e-02, 1.93494e-07, 1.25089e-12, + 1.12585e+04, 4.99889e-02, 2.79860e-07, 1.81329e-12 }; + + double F80_kpSiO2D[] = + { 7.60360e-02, 3.06759e-09, 1.27330e-16, 5.43132e-24, + 9.07207e-02, 3.66003e-09, 1.51922e-16, 6.48026e-24, + 1.09208e-01, 4.40586e-09, 1.82880e-16, 7.80079e-24, + 1.32481e-01, 5.34481e-09, 2.21854e-16, 9.46325e-24, + 1.58907e-01, 6.41094e-09, 2.66108e-16, 1.13509e-23, + 1.91565e-01, 7.72847e-09, 3.20796e-16, 1.36836e-23, + 2.30490e-01, 9.29887e-09, 3.85981e-16, 1.64641e-23, + 2.76795e-01, 1.11670e-08, 4.63523e-16, 1.97717e-23, + 3.33074e-01, 1.34375e-08, 5.57768e-16, 2.37917e-23, + 4.05325e-01, 1.63524e-08, 6.78759e-16, 2.89527e-23, + 5.08160e-01, 2.05012e-08, 8.50969e-16, 3.62983e-23, + 6.72472e-01, 2.71301e-08, 1.12613e-15, 4.80353e-23, + 9.48549e-01, 3.82682e-08, 1.58845e-15, 6.77557e-23, + 1.41787e+00, 5.72025e-08, 2.37438e-15, 1.01280e-22, + 2.19502e+00, 8.85555e-08, 3.67579e-15, 1.56792e-22, + 3.46719e+00, 1.39880e-07, 5.80619e-15, 2.47665e-22, + 5.76852e+00, 2.32725e-07, 9.66001e-15, 4.12050e-22, + 1.17194e+01, 4.72806e-07, 1.96254e-14, 8.37126e-22, + 3.16449e+01, 1.27668e-06, 5.29928e-14, 2.26042e-21, + 8.68296e+01, 3.50304e-06, 1.45406e-13, 6.20231e-21, + 1.92300e+02, 7.75813e-06, 3.22027e-13, 1.37362e-20, + 3.36231e+02, 1.35649e-05, 5.63055e-13, 2.40173e-20, + 5.05825e+02, 2.04070e-05, 8.47058e-13, 3.61315e-20, + 7.20624e+02, 2.90728e-05, 1.20676e-12, 5.14748e-20, + 9.77376e+02, 3.94312e-05, 1.63672e-12, 6.98148e-20, + 1.18646e+03, 4.78662e-05, 1.98685e-12, 8.47495e-20, + 1.23845e+03, 4.99638e-05, 2.07391e-12, 8.84633e-20, + 1.11188e+03, 4.48576e-05, 1.86197e-12, 7.94227e-20, + 8.76396e+02, 3.53572e-05, 1.46762e-12, 6.26017e-20, + 6.22207e+02, 2.51022e-05, 1.04195e-12, 4.44448e-20, + 4.07290e+02, 1.64317e-05, 6.82051e-13, 2.90931e-20, + 2.50573e+02, 1.01091e-05, 4.19611e-13, 1.78986e-20, + 1.47073e+02, 5.93352e-06, 2.46290e-13, 1.05056e-20, + 8.33122e+01, 3.36114e-06, 1.39515e-13, 5.95106e-21, + 4.59585e+01, 1.85415e-06, 7.69625e-14, 3.28286e-21 }; + + double F80_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07300e-26, + 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75377e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, + 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45980e-24, + 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, + 4.71420e-02, 1.90051e-09, 7.88080e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, + 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11741e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29671e-24, + 1.78786e-01, 7.20770e-09, 2.98879e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29543e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, + 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48615e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28884e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, + 1.09978e+03, 4.43371e-05, 1.83852e-12, 7.83159e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, + 5.38690e+02, 2.17171e-05, 9.00536e-13, 3.83605e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58729e-06, 1.90220e-13, 8.10285e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48920e-21, + 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, + 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->F80_kpFeM [itab] = F80_kpFeM [itab]; + my_rates->F80_kpMg2SiO4 [itab] = F80_kpMg2SiO4 [itab]; + my_rates->F80_kpMgSiO3 [itab] = F80_kpMgSiO3 [itab]; + my_rates->F80_kpFe3O4 [itab] = F80_kpFe3O4 [itab]; + my_rates->F80_kpAC [itab] = F80_kpAC [itab]; + my_rates->F80_kpSiO2D [itab] = F80_kpSiO2D [itab]; + my_rates->F80_kpAl2O3 [itab] = F80_kpAl2O3 [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_P170.c b/src/clib/calc_rates_dust_P170.c new file mode 100644 index 00000000..ec09f555 --- /dev/null +++ b/src/clib/calc_rates_dust_P170.c @@ -0,0 +1,372 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_P170(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->P170_r0SiM = malloc(3 * sizeof(double)); + my_chemistry->P170_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->P170_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->P170_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->P170_r0AC = malloc(3 * sizeof(double)); + my_chemistry->P170_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->P170_r0MgO = malloc(3 * sizeof(double)); + + my_chemistry->P170_XC = 5.29975e-02; + my_chemistry->P170_XO = 5.60864e-01; + my_chemistry->P170_XMg = 3.58367e-02; + my_chemistry->P170_XAl = 3.27680e-04; + my_chemistry->P170_XSi = 1.52750e-01; + my_chemistry->P170_XS = 8.06035e-02; + my_chemistry->P170_XFe = 5.29729e-02; + + my_chemistry->P170_fC = 5.29528e-02; + my_chemistry->P170_fO = 5.60799e-01; + my_chemistry->P170_fMg = 3.58366e-02; + my_chemistry->P170_fAl = 3.27680e-04; + my_chemistry->P170_fSi = 1.39585e-01; + my_chemistry->P170_fS = 8.06035e-02; + my_chemistry->P170_fFe = 5.29394e-02; + + my_chemistry->P170_fSiM = 1.31079e-02; + my_chemistry->P170_fFeM = 3.34688e-05; + my_chemistry->P170_fMg2SiO4 = 2.84952e-13; + my_chemistry->P170_fMgSiO3 = 7.72302e-25; + my_chemistry->P170_fAC = 4.47758e-05; + my_chemistry->P170_fSiO2D = 1.23405e-04; + my_chemistry->P170_fMgO = 1.41247e-07; + + my_chemistry->P170_r0SiM [0] = 2.72050e-06; + my_chemistry->P170_r0FeM [0] = 1.08069e-05; + my_chemistry->P170_r0Mg2SiO4 [0] = 1.79010e-05; + my_chemistry->P170_r0MgSiO3 [0] = 2.51189e-05; + my_chemistry->P170_r0AC [0] = 8.32266e-07; + my_chemistry->P170_r0SiO2D [0] = 2.12560e-05; + my_chemistry->P170_r0MgO [0] = 1.60812e-05; + + my_chemistry->P170_r0SiM [1] = 2.87427e-11; + my_chemistry->P170_r0FeM [1] = 1.19634e-10; + my_chemistry->P170_r0Mg2SiO4 [1] = 3.24658e-10; + my_chemistry->P170_r0MgSiO3 [1] = 6.30957e-10; + my_chemistry->P170_r0AC [1] = 1.33383e-12; + my_chemistry->P170_r0SiO2D [1] = 4.59721e-10; + my_chemistry->P170_r0MgO [1] = 2.65603e-10; + + my_chemistry->P170_r0SiM [2] = 7.09270e-16; + my_chemistry->P170_r0FeM [2] = 1.36724e-15; + my_chemistry->P170_r0Mg2SiO4 [2] = 5.96244e-15; + my_chemistry->P170_r0MgSiO3 [2] = 1.58489e-14; + my_chemistry->P170_r0AC [2] = 4.37739e-18; + my_chemistry->P170_r0SiO2D [2] = 1.01590e-14; + my_chemistry->P170_r0MgO [2] = 4.50188e-15; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->P170_kpSiM = malloc(NTd * Nmom * sizeof(double)); + my_rates->P170_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->P170_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->P170_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->P170_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->P170_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->P170_kpMgO = malloc(NTd * Nmom * sizeof(double)); + + double P170_kpSiM[] = + { 1.54566e-01, 4.18815e-07, 4.38802e-12, 1.07634e-16, + 1.94597e-01, 5.27516e-07, 5.53200e-12, 1.35785e-16, + 2.44992e-01, 6.64362e-07, 6.97216e-12, 1.71223e-16, + 3.08437e-01, 8.36640e-07, 8.78521e-12, 2.15837e-16, + 3.88320e-01, 1.05373e-06, 1.10736e-11, 2.72217e-16, + 4.88890e-01, 1.32707e-06, 1.39559e-11, 3.43241e-16, + 6.15507e-01, 1.67134e-06, 1.75891e-11, 4.32825e-16, + 7.74906e-01, 2.10492e-06, 2.21686e-11, 5.45804e-16, + 9.75270e-01, 2.65013e-06, 2.79315e-11, 6.88059e-16, + 1.22485e+00, 3.32948e-06, 3.51169e-11, 8.65513e-16, + 1.52110e+00, 4.13615e-06, 4.36560e-11, 1.07652e-15, + 1.83679e+00, 4.99624e-06, 5.27698e-11, 1.30190e-15, + 2.15666e+00, 5.86838e-06, 6.20278e-11, 1.53115e-15, + 2.55518e+00, 6.95661e-06, 7.36137e-11, 1.81866e-15, + 3.22834e+00, 8.79676e-06, 9.32496e-11, 2.30667e-15, + 4.33225e+00, 1.18177e-05, 1.25559e-10, 3.11092e-15, + 5.81697e+00, 1.58892e-05, 1.69288e-10, 4.20258e-15, + 7.48671e+00, 2.04890e-05, 2.19146e-10, 5.45508e-15, + 9.22042e+00, 2.53165e-05, 2.72602e-10, 6.81745e-15, + 1.12094e+01, 3.09883e-05, 3.38326e-10, 8.54226e-15, + 1.40327e+01, 3.92793e-05, 4.39589e-10, 1.12871e-14, + 1.79556e+01, 5.11182e-05, 5.91090e-10, 1.55105e-14, + 2.19076e+01, 6.38759e-05, 7.72200e-10, 2.08556e-14, + 2.40396e+01, 7.32505e-05, 9.56570e-10, 2.71081e-14, + 2.35050e+01, 7.74606e-05, 1.14341e-09, 3.48207e-14, + 2.10698e+01, 7.75334e-05, 1.32500e-09, 4.37333e-14, + 1.81145e+01, 7.52350e-05, 1.46962e-09, 5.20115e-14, + 1.55283e+01, 7.16932e-05, 1.54535e-09, 5.74821e-14, + 1.35973e+01, 6.77513e-05, 1.55041e-09, 5.93660e-14, + 1.28568e+01, 6.72854e-05, 1.57294e-09, 6.05730e-14, + 1.62414e+01, 9.03391e-05, 2.02876e-09, 7.45675e-14, + 3.62078e+01, 2.25165e-04, 4.46960e-09, 1.44123e-13, + 1.13353e+02, 7.52538e-04, 1.29670e-08, 3.61005e-13, + 3.52139e+02, 2.31091e-03, 3.53205e-08, 8.74277e-13, + 9.61671e+02, 5.84143e-03, 8.01724e-08, 1.81153e-12 }; + + double P170_kpFeM[] = + { 1.89038e-02, 2.14190e-07, 2.52372e-12, 3.12761e-17, + 3.29962e-02, 3.72180e-07, 4.35946e-12, 5.36210e-17, + 5.06585e-02, 5.69928e-07, 6.65321e-12, 8.14803e-17, + 7.28477e-02, 8.18206e-07, 9.53077e-12, 1.16395e-16, + 1.17388e-01, 1.31311e-06, 1.52141e-11, 1.84531e-16, + 1.77851e-01, 1.98324e-06, 2.28841e-11, 2.76089e-16, + 2.70459e-01, 3.00576e-06, 3.45287e-11, 4.14188e-16, + 4.11194e-01, 4.55413e-06, 5.20790e-11, 6.21046e-16, + 6.23355e-01, 6.88052e-06, 7.83314e-11, 9.28691e-16, + 9.33206e-01, 1.02680e-05, 1.16407e-10, 1.37259e-15, + 1.38665e+00, 1.52105e-05, 1.71743e-10, 2.01438e-15, + 2.02921e+00, 2.21948e-05, 2.49647e-10, 2.91351e-15, + 2.90114e+00, 3.16481e-05, 3.54739e-10, 4.12109e-15, + 4.04178e+00, 4.39869e-05, 4.91497e-10, 5.68634e-15, + 5.48102e+00, 5.95254e-05, 6.63275e-10, 7.64576e-15, + 7.23953e+00, 7.84801e-05, 8.72371e-10, 1.00241e-14, + 9.32332e+00, 1.00911e-04, 1.11939e-09, 1.28274e-14, + 1.17250e+01, 1.26738e-04, 1.40342e-09, 1.60451e-14, + 1.44493e+01, 1.56015e-04, 1.72511e-09, 1.96853e-14, + 1.75655e+01, 1.89497e-04, 2.09290e-09, 2.38454e-14, + 2.12689e+01, 2.29295e-04, 2.53020e-09, 2.87941e-14, + 2.59441e+01, 2.79574e-04, 3.08321e-09, 3.50603e-14, + 3.22597e+01, 3.47571e-04, 3.83222e-09, 4.35643e-14, + 4.13113e+01, 4.45148e-04, 4.90883e-09, 5.58148e-14, + 5.48617e+01, 5.91330e-04, 6.52336e-09, 7.42101e-14, + 7.57474e+01, 8.16590e-04, 9.01042e-09, 1.02534e-13, + 1.08611e+02, 1.17059e-03, 1.29124e-08, 1.46875e-13, + 1.61171e+02, 1.73570e-03, 1.91260e-08, 2.17252e-13, + 2.46323e+02, 2.64930e-03, 2.91428e-08, 3.30280e-13, + 3.85260e+02, 4.13661e-03, 4.54013e-08, 5.13015e-13, + 6.12075e+02, 6.55899e-03, 7.17997e-08, 8.08495e-13, + 9.79548e+02, 1.04742e-02, 1.14330e-07, 1.28253e-12, + 1.56260e+03, 1.66712e-02, 1.81431e-07, 2.02722e-12, + 2.44258e+03, 2.60024e-02, 2.82158e-07, 3.14054e-12, + 3.65611e+03, 3.88442e-02, 4.20404e-07, 4.66303e-12 }; + + double P170_kpMg2SiO4[] = + { 1.05240e-01, 1.88391e-06, 3.41670e-11, 6.27487e-16, + 1.32588e-01, 2.37346e-06, 4.30456e-11, 7.90546e-16, + 1.67016e-01, 2.98977e-06, 5.42231e-11, 9.95825e-16, + 2.10360e-01, 3.76566e-06, 6.82948e-11, 1.25426e-15, + 2.71891e-01, 4.86713e-06, 8.82715e-11, 1.62113e-15, + 3.55703e-01, 6.36747e-06, 1.15482e-10, 2.12086e-15, + 4.84952e-01, 8.68116e-06, 1.57444e-10, 2.89150e-15, + 6.99815e-01, 1.25274e-05, 2.27201e-10, 4.17262e-15, + 1.05872e+00, 1.89523e-05, 3.43724e-10, 6.31261e-15, + 1.62931e+00, 2.91665e-05, 5.28972e-10, 9.71478e-15, + 2.54332e+00, 4.55285e-05, 8.25720e-10, 1.51647e-14, + 3.96674e+00, 7.10095e-05, 1.28786e-09, 2.36521e-14, + 6.11063e+00, 1.09388e-04, 1.98392e-09, 3.64359e-14, + 9.29771e+00, 1.66443e-04, 3.01871e-09, 5.54408e-14, + 1.39496e+01, 2.49721e-04, 4.52916e-09, 8.31823e-14, + 2.05907e+01, 3.68616e-04, 6.68568e-09, 1.22791e-13, + 3.01907e+01, 5.40495e-04, 9.80342e-09, 1.80058e-13, + 4.58362e+01, 8.20646e-04, 1.48857e-08, 2.73420e-13, + 7.56329e+01, 1.35424e-03, 2.45668e-08, 4.51281e-13, + 1.31563e+02, 2.35588e-03, 4.27405e-08, 7.85179e-13, + 2.18570e+02, 3.91412e-03, 7.10137e-08, 1.30465e-12, + 3.26293e+02, 5.84347e-03, 1.06022e-07, 1.94790e-12, + 4.39310e+02, 7.86786e-03, 1.42760e-07, 2.62299e-12, + 5.43909e+02, 9.74168e-03, 1.76768e-07, 3.24798e-12, + 6.15422e+02, 1.10228e-02, 2.00021e-07, 3.67534e-12, + 6.22866e+02, 1.11563e-02, 2.02446e-07, 3.71993e-12, + 5.58030e+02, 9.99504e-03, 1.81374e-07, 3.33274e-12, + 4.45434e+02, 7.97833e-03, 1.44778e-07, 2.66031e-12, + 3.22068e+02, 5.76874e-03, 1.04683e-07, 1.92357e-12, + 2.15071e+02, 3.85233e-03, 6.99082e-08, 1.28461e-12, + 1.35309e+02, 2.42376e-03, 4.39862e-08, 8.08311e-13, + 8.22952e+01, 1.47437e-03, 2.67608e-08, 4.91842e-13, + 5.06858e+01, 9.08497e-04, 1.64974e-08, 3.03339e-13, + 3.39204e+01, 6.08602e-04, 1.10623e-08, 2.03592e-13, + 2.60778e+01, 4.68473e-04, 8.52552e-09, 1.57083e-13 }; + + double P170_kpMgSiO3[] = + { 2.19890e-02, 5.52339e-07, 1.38741e-11, 3.48502e-16, + 3.90618e-02, 9.81187e-07, 2.46463e-11, 6.19087e-16, + 6.05551e-02, 1.52108e-06, 3.82077e-11, 9.59734e-16, + 8.76136e-02, 2.20075e-06, 5.52805e-11, 1.38858e-15, + 1.43295e-01, 3.59940e-06, 9.04128e-11, 2.27107e-15, + 2.19281e-01, 5.50809e-06, 1.38357e-10, 3.47537e-15, + 3.36283e-01, 8.44705e-06, 2.12180e-10, 5.32973e-15, + 5.14405e-01, 1.29213e-05, 3.24567e-10, 8.15276e-15, + 7.97396e-01, 2.00297e-05, 5.03123e-10, 1.26379e-14, + 1.25461e+00, 3.15143e-05, 7.91604e-10, 1.98842e-14, + 2.03570e+00, 5.11345e-05, 1.28444e-09, 3.22637e-14, + 3.34964e+00, 8.41390e-05, 2.11348e-09, 5.30881e-14, + 5.46697e+00, 1.37324e-04, 3.44942e-09, 8.66456e-14, + 8.84149e+00, 2.22088e-04, 5.57860e-09, 1.40128e-13, + 1.42340e+01, 3.57543e-04, 8.98107e-09, 2.25594e-13, + 2.29730e+01, 5.77056e-04, 1.44950e-08, 3.64097e-13, + 3.74525e+01, 9.40765e-04, 2.36310e-08, 5.93583e-13, + 6.22721e+01, 1.56420e-03, 3.92910e-08, 9.86946e-13, + 1.05860e+02, 2.65909e-03, 6.67934e-08, 1.67777e-12, + 1.79797e+02, 4.51630e-03, 1.13444e-07, 2.84959e-12, + 2.89938e+02, 7.28291e-03, 1.82938e-07, 4.59521e-12, + 4.27133e+02, 1.07291e-02, 2.69503e-07, 6.76961e-12, + 5.77898e+02, 1.45162e-02, 3.64629e-07, 9.15907e-12, + 7.33244e+02, 1.84183e-02, 4.62646e-07, 1.16211e-11, + 8.63989e+02, 2.17024e-02, 5.45140e-07, 1.36933e-11, + 9.15488e+02, 2.29960e-02, 5.77634e-07, 1.45095e-11, + 8.55336e+02, 2.14851e-02, 5.39680e-07, 1.35562e-11, + 7.06445e+02, 1.77451e-02, 4.45737e-07, 1.11964e-11, + 5.24103e+02, 1.31649e-02, 3.30686e-07, 8.30647e-12, + 3.56328e+02, 8.95056e-03, 2.24828e-07, 5.64742e-12, + 2.26296e+02, 5.68431e-03, 1.42783e-07, 3.58656e-12, + 1.36494e+02, 3.42857e-03, 8.61218e-08, 2.16328e-12, + 7.93347e+01, 1.99280e-03, 5.00568e-08, 1.25737e-12, + 4.50672e+01, 1.13204e-03, 2.84355e-08, 7.14267e-13, + 2.56082e+01, 6.43249e-04, 1.61577e-08, 4.05863e-13 }; + + double P170_kpAC[] = + { 3.27960e-01, 2.72950e-07, 4.37442e-13, 1.43560e-18, + 4.38752e-01, 3.65158e-07, 5.85222e-13, 1.92064e-18, + 5.78230e-01, 4.81242e-07, 7.71265e-13, 2.53127e-18, + 7.53823e-01, 6.27382e-07, 1.00548e-12, 3.30001e-18, + 1.04013e+00, 8.65671e-07, 1.38740e-12, 4.55369e-18, + 1.41735e+00, 1.17963e-06, 1.89059e-12, 6.20550e-18, + 1.95292e+00, 1.62537e-06, 2.60499e-12, 8.55074e-18, + 2.71531e+00, 2.25988e-06, 3.62196e-12, 1.18896e-17, + 3.79676e+00, 3.15995e-06, 5.06464e-12, 1.66270e-17, + 5.29743e+00, 4.40895e-06, 7.06667e-12, 2.32024e-17, + 7.37835e+00, 6.14088e-06, 9.84291e-12, 3.23229e-17, + 1.02168e+01, 8.50337e-06, 1.36303e-11, 4.47703e-17, + 1.40421e+01, 1.16873e-05, 1.87349e-11, 6.15552e-17, + 1.92022e+01, 1.59823e-05, 2.56223e-11, 8.42199e-17, + 2.61618e+01, 2.17754e-05, 3.49137e-11, 1.14828e-16, + 3.55310e+01, 2.95745e-05, 4.74267e-11, 1.56111e-16, + 4.81618e+01, 4.00896e-05, 6.43047e-11, 2.11918e-16, + 6.53182e+01, 5.43738e-05, 8.72469e-11, 2.88010e-16, + 8.87691e+01, 7.39018e-05, 1.18639e-10, 3.92576e-16, + 1.20709e+02, 1.00504e-04, 1.61458e-10, 5.36074e-16, + 1.63629e+02, 1.36264e-04, 2.19128e-10, 7.31160e-16, + 2.20590e+02, 1.83746e-04, 2.95924e-10, 9.94659e-16, + 2.96134e+02, 2.46760e-04, 3.98255e-10, 1.35250e-15, + 3.97082e+02, 3.31036e-04, 5.35697e-10, 1.84221e-15, + 5.31629e+02, 4.43468e-04, 7.19648e-10, 2.50526e-15, + 7.07172e+02, 5.90324e-04, 9.60341e-10, 3.37390e-15, + 9.31294e+02, 7.78129e-04, 1.26840e-09, 4.47614e-15, + 1.21722e+03, 1.01834e-03, 1.66280e-09, 5.86569e-15, + 1.58885e+03, 1.33177e-03, 2.17875e-09, 7.65284e-15, + 2.08299e+03, 1.75095e-03, 2.87268e-09, 1.00241e-14, + 2.75132e+03, 2.32265e-03, 3.82862e-09, 1.32680e-14, + 3.66587e+03, 3.11403e-03, 5.17218e-09, 1.78307e-14, + 4.93093e+03, 4.22440e-03, 7.09398e-09, 2.43990e-14, + 6.70346e+03, 5.80132e-03, 9.87242e-09, 3.39492e-14, + 9.22475e+03, 8.05642e-03, 1.38679e-08, 4.76003e-14 }; + + double P170_kpSiO2D[] = + { 7.60055e-02, 1.61556e-06, 3.49407e-11, 7.72118e-16, + 9.06897e-02, 1.92769e-06, 4.16913e-11, 9.21295e-16, + 1.09176e-01, 2.32063e-06, 5.01898e-11, 1.10910e-15, + 1.32449e-01, 2.81532e-06, 6.08888e-11, 1.34553e-15, + 1.58880e-01, 3.37714e-06, 7.30398e-11, 1.61404e-15, + 1.91543e-01, 4.07143e-06, 8.80558e-11, 1.94587e-15, + 2.30474e-01, 4.89894e-06, 1.05953e-10, 2.34138e-15, + 2.76789e-01, 5.88341e-06, 1.27245e-10, 2.81190e-15, + 3.33087e-01, 7.08010e-06, 1.53127e-10, 3.38385e-15, + 4.05372e-01, 8.61660e-06, 1.86359e-10, 4.11822e-15, + 5.08264e-01, 1.08037e-05, 2.33661e-10, 5.16354e-15, + 6.72714e-01, 1.42993e-05, 3.09265e-10, 6.83430e-15, + 9.49132e-01, 2.01750e-05, 4.36348e-10, 9.64271e-15, + 1.41935e+00, 3.01704e-05, 6.52536e-10, 1.44204e-14, + 2.19866e+00, 4.67362e-05, 1.01084e-09, 2.23390e-14, + 3.47731e+00, 7.39180e-05, 1.59880e-09, 3.53339e-14, + 5.80454e+00, 1.23397e-04, 2.66922e-09, 5.89965e-14, + 1.18802e+01, 2.52595e-04, 5.46495e-09, 1.20817e-13, + 3.22814e+01, 6.86446e-04, 1.48537e-08, 3.28442e-13, + 8.86792e+01, 1.88575e-03, 4.08062e-08, 9.02327e-13, + 1.96255e+02, 4.17327e-03, 9.03045e-08, 1.99681e-12, + 3.42549e+02, 7.28388e-03, 1.57607e-07, 3.48479e-12, + 5.11736e+02, 1.08798e-02, 2.35370e-07, 5.20299e-12, + 7.16479e+02, 1.52272e-02, 3.29269e-07, 7.27459e-12, + 9.48899e+02, 2.01568e-02, 4.35598e-07, 9.61645e-12, + 1.12707e+03, 2.39309e-02, 5.16871e-07, 1.14029e-11, + 1.15762e+03, 2.45716e-02, 5.30490e-07, 1.16974e-11, + 1.02786e+03, 2.18125e-02, 4.70793e-07, 1.03775e-11, + 8.04358e+02, 1.70671e-02, 3.68303e-07, 8.11658e-12, + 5.68400e+02, 1.20593e-02, 2.60207e-07, 5.73357e-12, + 3.70952e+02, 7.86976e-03, 1.69795e-07, 3.74103e-12, + 2.27785e+02, 4.83229e-03, 1.04255e-07, 2.29687e-12, + 1.33544e+02, 2.83297e-03, 6.11184e-08, 1.34647e-12, + 7.56194e+01, 1.60416e-03, 3.46077e-08, 7.62416e-13, + 4.17402e+01, 8.85464e-04, 1.91029e-08, 4.20847e-13 }; + + double P170_kpMgO[] = + { 2.25358e-04, 3.62400e-09, 5.98548e-14, 1.01451e-18, + 4.04933e-04, 6.51178e-09, 1.07551e-13, 1.82293e-18, + 6.31005e-04, 1.01473e-08, 1.67596e-13, 2.84068e-18, + 9.15612e-04, 1.47241e-08, 2.43188e-13, 4.12194e-18, + 1.52196e-03, 2.44750e-08, 4.04238e-13, 6.85169e-18, + 2.37413e-03, 3.81788e-08, 6.30577e-13, 1.06881e-17, + 3.77230e-03, 6.06633e-08, 1.00194e-12, 1.69826e-17, + 6.14410e-03, 9.88050e-08, 1.63191e-12, 2.76605e-17, + 1.01925e-02, 1.63910e-07, 2.70723e-12, 4.58870e-17, + 1.68946e-02, 2.71691e-07, 4.48743e-12, 7.60616e-17, + 2.96294e-02, 4.76492e-07, 7.87018e-12, 1.33401e-16, + 6.11307e-02, 9.83118e-07, 1.62386e-11, 2.75255e-16, + 1.43660e-01, 2.31047e-06, 3.81646e-11, 6.46939e-16, + 3.28203e-01, 5.27865e-06, 8.71964e-11, 1.47815e-15, + 6.41613e-01, 1.03199e-05, 1.70479e-10, 2.89009e-15, + 1.05901e+00, 1.70371e-05, 2.81505e-10, 4.77324e-15, + 1.60722e+00, 2.58913e-05, 4.28363e-10, 7.27252e-15, + 3.19739e+00, 5.16560e-05, 8.57040e-10, 1.45895e-14, + 1.40905e+01, 2.27322e-04, 3.76636e-09, 6.40310e-14, + 7.15093e+01, 1.15025e-03, 1.90029e-08, 3.22170e-13, + 2.48952e+02, 3.99764e-03, 6.59323e-08, 1.11600e-12, + 5.77048e+02, 9.25757e-03, 1.52545e-07, 2.57979e-12, + 9.46693e+02, 1.51796e-02, 2.49995e-07, 4.22569e-12, + 1.17600e+03, 1.88501e-02, 3.10343e-07, 5.24410e-12, + 1.17447e+03, 1.88215e-02, 3.09806e-07, 5.23395e-12, + 9.91612e+02, 1.58888e-02, 2.61497e-07, 4.41720e-12, + 7.37095e+02, 1.18095e-02, 1.94341e-07, 3.28252e-12, + 4.97965e+02, 7.97772e-03, 1.31276e-07, 2.21717e-12, + 3.13212e+02, 5.01764e-03, 8.25631e-08, 1.39438e-12, + 1.86742e+02, 2.99150e-03, 4.92223e-08, 8.31277e-13, + 1.06960e+02, 1.71340e-03, 2.81918e-08, 4.76098e-13, + 5.94287e+01, 9.51978e-04, 1.56633e-08, 2.64516e-13, + 3.22675e+01, 5.16881e-04, 8.50437e-09, 1.43617e-13, + 1.72142e+01, 2.75746e-04, 4.53688e-09, 7.66156e-14, + 9.06015e+00, 1.45130e-04, 2.38782e-09, 4.03237e-14 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->P170_kpSiM [itab] = P170_kpSiM [itab]; + my_rates->P170_kpFeM [itab] = P170_kpFeM [itab]; + my_rates->P170_kpMg2SiO4 [itab] = P170_kpMg2SiO4 [itab]; + my_rates->P170_kpMgSiO3 [itab] = P170_kpMgSiO3 [itab]; + my_rates->P170_kpAC [itab] = P170_kpAC [itab]; + my_rates->P170_kpSiO2D [itab] = P170_kpSiO2D [itab]; + my_rates->P170_kpMgO [itab] = P170_kpMgO [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_P200.c b/src/clib/calc_rates_dust_P200.c new file mode 100644 index 00000000..85d891d6 --- /dev/null +++ b/src/clib/calc_rates_dust_P200.c @@ -0,0 +1,328 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_P200(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->P200_r0SiM = malloc(3 * sizeof(double)); + my_chemistry->P200_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->P200_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->P200_r0AC = malloc(3 * sizeof(double)); + my_chemistry->P200_r0SiO2D = malloc(3 * sizeof(double)); + my_chemistry->P200_r0MgO = malloc(3 * sizeof(double)); + + my_chemistry->P200_XC = 3.65050e-02; + my_chemistry->P200_XO = 4.88552e-01; + my_chemistry->P200_XMg = 2.69665e-02; + my_chemistry->P200_XAl = 1.36872e-04; + my_chemistry->P200_XSi = 1.87324e-01; + my_chemistry->P200_XS = 1.15582e-01; + my_chemistry->P200_XFe = 6.79294e-02; + + my_chemistry->P200_fC = 3.64677e-02; + my_chemistry->P200_fO = 4.88307e-01; + my_chemistry->P200_fMg = 2.69665e-02; + my_chemistry->P200_fAl = 1.36872e-04; + my_chemistry->P200_fSi = 1.87051e-01; + my_chemistry->P200_fS = 1.15582e-01; + my_chemistry->P200_fFe = 6.75026e-02; + + my_chemistry->P200_fSiM = 5.90622e-05; + my_chemistry->P200_fFeM = 4.26809e-04; + my_chemistry->P200_fMg2SiO4 = 4.08246e-15; + my_chemistry->P200_fAC = 3.72287e-05; + my_chemistry->P200_fSiO2D = 4.59330e-04; + my_chemistry->P200_fMgO = 5.38389e-09; + + my_chemistry->P200_r0SiM [0] = 8.86269e-07; + my_chemistry->P200_r0FeM [0] = 2.02272e-06; + my_chemistry->P200_r0Mg2SiO4 [0] = 1.42189e-05; + my_chemistry->P200_r0AC [0] = 7.46096e-07; + my_chemistry->P200_r0SiO2D [0] = 1.73471e-05; + my_chemistry->P200_r0MgO [0] = 1.26307e-05; + + my_chemistry->P200_r0SiM [1] = 1.71166e-12; + my_chemistry->P200_r0FeM [1] = 5.41308e-12; + my_chemistry->P200_r0Mg2SiO4 [1] = 2.04834e-10; + my_chemistry->P200_r0AC [1] = 9.32091e-13; + my_chemistry->P200_r0SiO2D [1] = 3.08556e-10; + my_chemistry->P200_r0MgO [1] = 1.59673e-10; + + my_chemistry->P200_r0SiM [2] = 5.46663e-18; + my_chemistry->P200_r0FeM [2] = 2.06248e-17; + my_chemistry->P200_r0Mg2SiO4 [2] = 2.98805e-15; + my_chemistry->P200_r0AC [2] = 1.99556e-18; + my_chemistry->P200_r0SiO2D [2] = 5.66409e-15; + my_chemistry->P200_r0MgO [2] = 2.02075e-15; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->P200_kpSiM = malloc(NTd * Nmom * sizeof(double)); + my_rates->P200_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->P200_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->P200_kpAC = malloc(NTd * Nmom * sizeof(double)); + my_rates->P200_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); + my_rates->P200_kpMgO = malloc(NTd * Nmom * sizeof(double)); + + double P200_kpSiM[] = + { 1.54645e-01, 1.37048e-07, 2.64662e-13, 8.45209e-19, + 1.94685e-01, 1.72534e-07, 3.33193e-13, 1.06408e-18, + 2.45092e-01, 2.17207e-07, 4.19469e-13, 1.33961e-18, + 3.08551e-01, 2.73447e-07, 5.28084e-13, 1.68649e-18, + 3.88446e-01, 3.44254e-07, 6.64830e-13, 2.12322e-18, + 4.89028e-01, 4.33396e-07, 8.36986e-13, 2.67303e-18, + 6.15654e-01, 5.45619e-07, 1.05372e-12, 3.36522e-18, + 7.75056e-01, 6.86892e-07, 1.32656e-12, 4.23661e-18, + 9.75414e-01, 8.64464e-07, 1.66951e-12, 5.33191e-18, + 1.22498e+00, 1.08564e-06, 2.09668e-12, 6.69620e-18, + 1.52119e+00, 1.34817e-06, 2.60370e-12, 8.31550e-18, + 1.83682e+00, 1.62792e-06, 3.14401e-12, 1.00412e-17, + 2.15660e+00, 1.91133e-06, 3.69138e-12, 1.17894e-17, + 2.55494e+00, 2.26439e-06, 4.37331e-12, 1.39675e-17, + 3.22768e+00, 2.86067e-06, 5.52501e-12, 1.76460e-17, + 4.33077e+00, 3.83839e-06, 7.41349e-12, 2.36779e-17, + 5.81399e+00, 5.15308e-06, 9.95292e-12, 3.17892e-17, + 7.48107e+00, 6.63084e-06, 1.28076e-11, 4.09082e-17, + 9.20965e+00, 8.16336e-06, 1.57686e-11, 5.03682e-17, + 1.11868e+01, 9.91669e-06, 1.91573e-11, 6.11981e-17, + 1.39824e+01, 1.23969e-05, 2.39531e-11, 7.65315e-17, + 1.78531e+01, 1.58317e-05, 3.05972e-11, 9.77803e-17, + 2.17179e+01, 1.92624e-05, 3.72355e-11, 1.19020e-16, + 2.37018e+01, 2.10255e-05, 4.06526e-11, 1.29977e-16, + 2.29438e+01, 2.03578e-05, 3.93739e-11, 1.25940e-16, + 2.02577e+01, 1.79829e-05, 3.48015e-11, 1.11389e-16, + 1.70972e+01, 1.51927e-05, 2.94374e-11, 9.43240e-17, + 1.43876e+01, 1.28090e-05, 2.48736e-11, 7.98414e-17, + 1.23927e+01, 1.10758e-05, 2.16034e-11, 6.95714e-17, + 1.14807e+01, 1.03984e-05, 2.05890e-11, 6.70125e-17, + 1.34941e+01, 1.30878e-05, 2.78918e-11, 9.54730e-17, + 2.46530e+01, 2.87907e-05, 7.29927e-11, 2.79411e-16, + 6.22628e+01, 8.83029e-05, 2.60128e-10, 1.09021e-15, + 1.73608e+02, 2.73721e-04, 8.65552e-10, 3.78030e-15, + 4.81453e+02, 7.67244e-04, 2.43830e-09, 1.06714e-14 }; + + double P200_kpFeM[] = + { 9.09085e-04, 3.41941e-09, 1.80920e-14, 1.27369e-19, + 1.61039e-03, 6.04845e-09, 3.18823e-14, 2.22622e-19, + 2.49320e-03, 9.35673e-09, 4.92187e-14, 3.42113e-19, + 3.60452e-03, 1.35207e-08, 7.10297e-14, 4.92299e-19, + 5.89215e-03, 2.20677e-08, 1.15535e-13, 7.95087e-19, + 9.02912e-03, 3.37737e-08, 1.76355e-13, 1.20713e-18, + 1.39130e-02, 5.19580e-08, 2.70494e-13, 1.84076e-18, + 2.14719e-02, 8.00206e-08, 4.15192e-13, 2.80850e-18, + 3.30912e-02, 1.23012e-07, 6.35936e-13, 4.27570e-18, + 5.03917e-02, 1.86799e-07, 9.62098e-13, 6.43127e-18, + 7.63291e-02, 2.81960e-07, 1.44615e-12, 9.61004e-18, + 1.14179e-01, 4.19929e-07, 2.14346e-12, 1.41576e-17, + 1.67303e-01, 6.12055e-07, 3.10728e-12, 2.03974e-17, + 2.39689e-01, 8.71248e-07, 4.39580e-12, 2.86715e-17, + 3.35470e-01, 1.21013e-06, 6.06256e-12, 3.92787e-17, + 4.59119e-01, 1.64148e-06, 8.15789e-12, 5.24812e-17, + 6.15407e-01, 2.17768e-06, 1.07246e-11, 6.84719e-17, + 8.10332e-01, 2.83301e-06, 1.38055e-11, 8.74075e-17, + 1.05438e+00, 3.63322e-06, 1.74835e-11, 1.09639e-16, + 1.37021e+00, 4.63773e-06, 2.19726e-11, 1.36212e-16, + 1.80496e+00, 5.97282e-06, 2.77433e-11, 1.69529e-16, + 2.45118e+00, 7.88356e-06, 3.57016e-11, 2.14206e-16, + 3.48432e+00, 1.08228e-05, 4.74799e-11, 2.78412e-16, + 5.23381e+00, 1.56143e-05, 6.59474e-11, 3.76121e-16, + 8.31585e+00, 2.37506e-05, 9.61230e-11, 5.31044e-16, + 1.38802e+01, 3.79407e-05, 1.46823e-10, 7.83600e-16, + 2.40529e+01, 6.30826e-05, 2.33568e-10, 1.20322e-15, + 4.26908e+01, 1.07918e-04, 3.83527e-10, 1.90929e-15, + 7.65687e+01, 1.87651e-04, 6.43418e-10, 3.10502e-15, + 1.37077e+02, 3.27739e-04, 1.09108e-09, 5.12746e-15, + 2.42517e+02, 5.69117e-04, 1.85185e-09, 8.51948e-15, + 4.21112e+02, 9.75067e-04, 3.11997e-09, 1.41236e-14, + 7.14738e+02, 1.63904e-03, 5.18038e-09, 2.31656e-14, + 1.18235e+03, 2.68818e-03, 8.40281e-09, 3.71602e-14, + 1.90342e+03, 4.27908e-03, 1.31829e-08, 5.74720e-14 }; + + double P200_kpMg2SiO4[] = + { 1.05240e-01, 1.49640e-06, 2.15567e-11, 3.14463e-16, + 1.32588e-01, 1.88525e-06, 2.71584e-11, 3.96179e-16, + 1.67016e-01, 2.37479e-06, 3.42106e-11, 4.99054e-16, + 2.10360e-01, 2.99108e-06, 4.30887e-11, 6.28566e-16, + 2.71889e-01, 3.86597e-06, 5.56922e-11, 8.12421e-16, + 3.55700e-01, 5.05766e-06, 7.28594e-11, 1.06285e-15, + 4.84944e-01, 6.89538e-06, 9.93331e-11, 1.44904e-15, + 6.99796e-01, 9.95035e-06, 1.43342e-10, 2.09104e-15, + 1.05867e+00, 1.50532e-05, 2.16853e-10, 3.16340e-15, + 1.62919e+00, 2.31655e-05, 3.33717e-10, 4.86818e-15, + 2.54303e+00, 3.61594e-05, 5.20906e-10, 7.59887e-15, + 3.96603e+00, 5.63932e-05, 8.12393e-10, 1.18511e-14, + 6.10897e+00, 8.68643e-05, 1.25136e-09, 1.82548e-14, + 9.29384e+00, 1.32151e-04, 1.90378e-09, 2.77724e-14, + 1.39407e+01, 1.98229e-04, 2.85574e-09, 4.16600e-14, + 2.05705e+01, 2.92507e-04, 4.21400e-09, 6.14759e-14, + 3.01423e+01, 4.28630e-04, 6.17529e-09, 9.00909e-14, + 4.57104e+01, 6.50055e-04, 9.36595e-09, 1.36648e-13, + 7.53064e+01, 1.07104e-03, 1.54328e-08, 2.25181e-13, + 1.30815e+02, 1.86065e-03, 2.68126e-08, 3.91253e-13, + 2.17127e+02, 3.08849e-03, 4.45083e-08, 6.49502e-13, + 3.23880e+02, 4.60717e-03, 6.63972e-08, 9.68963e-13, + 4.35662e+02, 6.19759e-03, 8.93224e-08, 1.30358e-12, + 5.38932e+02, 7.66706e-03, 1.10506e-07, 1.61282e-12, + 6.09467e+02, 8.67078e-03, 1.24977e-07, 1.82406e-12, + 6.16707e+02, 8.77390e-03, 1.26464e-07, 1.84580e-12, + 5.52479e+02, 7.86016e-03, 1.13294e-07, 1.65358e-12, + 4.40975e+02, 6.27379e-03, 9.04293e-08, 1.31986e-12, + 3.18791e+02, 4.53552e-03, 6.53747e-08, 9.54183e-13, + 2.12803e+02, 3.02766e-03, 4.36414e-08, 6.36986e-13, + 1.33761e+02, 1.90318e-03, 2.74344e-08, 4.00448e-13, + 8.11305e+01, 1.15453e-03, 1.66451e-08, 2.42996e-13, + 4.95598e+01, 7.05594e-04, 1.01773e-08, 1.48640e-13, + 3.25906e+01, 4.64465e-04, 6.70585e-09, 9.80294e-14, + 2.45153e+01, 3.49814e-04, 5.05664e-09, 7.40047e-14 }; + + double P200_kpAC[] = + { 3.27960e-01, 2.44690e-07, 3.05689e-13, 6.54462e-19, + 4.38752e-01, 3.27351e-07, 4.08957e-13, 8.75569e-19, + 5.78230e-01, 4.31415e-07, 5.38965e-13, 1.15393e-18, + 7.53823e-01, 5.62424e-07, 7.02635e-13, 1.50436e-18, + 1.04013e+00, 7.76039e-07, 9.69511e-13, 2.07581e-18, + 1.41735e+00, 1.05749e-06, 1.32113e-12, 2.82873e-18, + 1.95292e+00, 1.45707e-06, 1.82034e-12, 3.89771e-18, + 2.71531e+00, 2.02589e-06, 2.53098e-12, 5.41951e-18, + 3.79675e+00, 2.83276e-06, 3.53905e-12, 7.57851e-18, + 5.29742e+00, 3.95242e-06, 4.93793e-12, 1.05749e-17, + 7.37833e+00, 5.50501e-06, 6.87773e-12, 1.47304e-17, + 1.02168e+01, 7.62282e-06, 9.52385e-12, 2.04006e-17, + 1.40421e+01, 1.04770e-05, 1.30901e-11, 2.80446e-17, + 1.92021e+01, 1.43270e-05, 1.79012e-11, 3.83618e-17, + 2.61616e+01, 1.95199e-05, 2.43907e-11, 5.22874e-17, + 3.55307e+01, 2.65108e-05, 3.31285e-11, 7.10543e-17, + 4.81611e+01, 3.59357e-05, 4.49107e-11, 9.63939e-17, + 6.53170e+01, 4.87382e-05, 6.09196e-11, 1.30888e-16, + 8.87668e+01, 6.62390e-05, 8.28118e-11, 1.78181e-16, + 1.20705e+02, 9.00772e-05, 1.12647e-10, 2.42873e-16, + 1.63621e+02, 1.22115e-04, 1.52778e-10, 3.30388e-16, + 2.20575e+02, 1.64642e-04, 2.06114e-10, 4.47715e-16, + 2.96104e+02, 2.21060e-04, 2.76991e-10, 6.05473e-16, + 3.97026e+02, 2.96479e-04, 3.71917e-10, 8.19263e-16, + 5.31526e+02, 3.97049e-04, 4.98696e-10, 1.10695e-15, + 7.06983e+02, 5.28345e-04, 6.64405e-10, 1.48343e-15, + 9.30949e+02, 6.96139e-04, 8.76417e-10, 1.96294e-15, + 1.21659e+03, 9.10536e-04, 1.14776e-09, 2.57160e-15, + 1.58765e+03, 1.18982e-03, 1.50225e-09, 3.36001e-15, + 2.08069e+03, 1.56242e-03, 1.97748e-09, 4.41103e-15, + 2.74685e+03, 2.06876e-03, 2.62823e-09, 5.84923e-15, + 3.65712e+03, 2.76611e-03, 3.53431e-09, 7.86205e-15, + 4.91402e+03, 3.73838e-03, 4.81486e-09, 1.07337e-14, + 6.67206e+03, 5.11081e-03, 6.64539e-09, 1.48739e-14, + 9.17096e+03, 7.06881e-03, 9.26820e-09, 2.07940e-14 }; + + double P200_kpSiO2D[] = + { 7.60136e-02, 1.31860e-06, 2.34539e-11, 4.30529e-16, + 9.06981e-02, 1.57333e-06, 2.79848e-11, 5.13702e-16, + 1.09185e-01, 1.89402e-06, 3.36890e-11, 6.18411e-16, + 1.32458e-01, 2.29774e-06, 4.08700e-11, 7.50232e-16, + 1.58888e-01, 2.75623e-06, 4.90252e-11, 8.99935e-16, + 1.91549e-01, 3.32281e-06, 5.91032e-11, 1.08494e-15, + 2.30478e-01, 3.99813e-06, 7.11152e-11, 1.30544e-15, + 2.76790e-01, 4.80151e-06, 8.54053e-11, 1.56776e-15, + 3.33085e-01, 5.77806e-06, 1.02776e-10, 1.88663e-15, + 4.05362e-01, 7.03188e-06, 1.25078e-10, 2.29603e-15, + 5.08238e-01, 8.81651e-06, 1.56822e-10, 2.87877e-15, + 6.72650e-01, 1.16686e-05, 2.07555e-10, 3.81010e-15, + 9.48976e-01, 1.64623e-05, 2.92824e-10, 5.37545e-15, + 1.41897e+00, 2.46158e-05, 4.37862e-10, 8.03808e-15, + 2.19768e+00, 3.81252e-05, 6.78181e-10, 1.24501e-14, + 3.47459e+00, 6.02792e-05, 1.07231e-09, 1.96868e-14, + 5.79486e+00, 1.00542e-04, 1.78877e-09, 3.28453e-14, + 1.18370e+01, 2.05418e-04, 3.65563e-09, 6.71473e-14, + 3.21108e+01, 5.57348e-04, 9.92083e-09, 1.82279e-13, + 8.81851e+01, 1.53068e-03, 2.72473e-08, 5.00649e-13, + 1.95201e+02, 3.38815e-03, 6.03099e-08, 1.10811e-12, + 3.40883e+02, 5.91645e-03, 1.05307e-07, 1.93471e-12, + 5.10268e+02, 8.85442e-03, 1.57557e-07, 2.89365e-12, + 7.17917e+02, 1.24511e-02, 2.21410e-07, 4.06297e-12, + 9.57120e+02, 1.65879e-02, 2.94709e-07, 5.40198e-12, + 1.14369e+03, 1.98088e-02, 3.51649e-07, 6.43917e-12, + 1.17995e+03, 2.04271e-02, 3.62410e-07, 6.63127e-12, + 1.05086e+03, 1.81866e-02, 3.22531e-07, 5.89860e-12, + 8.23986e+02, 1.42573e-02, 2.52780e-07, 4.62145e-12, + 5.83014e+02, 1.00864e-02, 1.78801e-07, 3.26825e-12, + 3.80801e+02, 6.58750e-03, 1.16763e-07, 2.13399e-12, + 2.33954e+02, 4.04697e-03, 7.17275e-08, 1.31079e-12, + 1.37203e+02, 2.37328e-03, 4.20617e-08, 7.68622e-13, + 7.77017e+01, 1.34403e-03, 2.38199e-08, 4.35268e-13, + 4.28856e+01, 7.41814e-04, 1.31471e-08, 2.40245e-13 }; + + double P200_kpMgO[] = + { 2.25374e-04, 2.84663e-09, 3.59861e-14, 4.55424e-19, + 4.04950e-04, 5.11481e-09, 6.46597e-14, 8.18303e-19, + 6.31024e-04, 7.97028e-09, 1.00758e-13, 1.27514e-18, + 9.15633e-04, 1.15651e-08, 1.46202e-13, 1.85026e-18, + 1.52197e-03, 1.92235e-08, 2.43017e-13, 3.07552e-18, + 2.37410e-03, 2.99866e-08, 3.79080e-13, 4.79746e-18, + 3.77219e-03, 4.76455e-08, 6.02318e-13, 7.62266e-18, + 6.14378e-03, 7.76004e-08, 9.80998e-13, 1.24151e-17, + 1.01916e-02, 1.28728e-07, 1.62733e-12, 2.05948e-17, + 1.68921e-02, 2.13360e-07, 2.69722e-12, 3.41348e-17, + 2.96213e-02, 3.74139e-07, 4.72974e-12, 5.98574e-17, + 6.10970e-02, 7.71701e-07, 9.75560e-12, 1.23463e-16, + 1.43533e-01, 1.81293e-06, 2.29185e-11, 2.90047e-16, + 3.27806e-01, 4.14044e-06, 5.23423e-11, 6.62424e-16, + 6.40565e-01, 8.09084e-06, 1.02282e-10, 1.29445e-15, + 1.05534e+00, 1.33298e-05, 1.68513e-10, 2.13267e-15, + 1.58348e+00, 2.00015e-05, 2.52868e-10, 3.20044e-15, + 3.07310e+00, 3.88206e-05, 4.90841e-10, 6.21320e-15, + 1.37089e+01, 1.73169e-04, 2.18940e-09, 2.77122e-14, + 7.13521e+01, 9.01235e-04, 1.13932e-08, 1.44189e-13, + 2.52035e+02, 3.18325e-03, 4.02394e-08, 5.09217e-13, + 5.88759e+02, 7.43595e-03, 9.39947e-08, 1.18943e-12, + 9.70270e+02, 1.22542e-02, 1.54897e-07, 1.96005e-12, + 1.20866e+03, 1.52648e-02, 1.92951e-07, 2.44153e-12, + 1.20927e+03, 1.52725e-02, 1.93046e-07, 2.44272e-12, + 1.02223e+03, 1.29102e-02, 1.63185e-07, 2.06485e-12, + 7.60460e+02, 9.60416e-03, 1.21396e-07, 1.53608e-12, + 5.14029e+02, 6.49187e-03, 8.20570e-08, 1.03830e-12, + 3.23438e+02, 4.08481e-03, 5.16318e-08, 6.53316e-13, + 1.92889e+02, 2.43607e-03, 3.07917e-08, 3.89618e-13, + 1.10502e+02, 1.39557e-03, 1.76399e-08, 2.23204e-13, + 6.14046e+01, 7.75500e-04, 9.80225e-09, 1.24031e-13, + 3.33434e+01, 4.21106e-04, 5.32274e-09, 6.73503e-14, + 1.77894e+01, 2.24668e-04, 2.83978e-09, 3.59327e-14, + 9.36317e+00, 1.18251e-04, 1.49468e-09, 1.89126e-14 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->P200_kpSiM [itab] = P200_kpSiM [itab]; + my_rates->P200_kpFeM [itab] = P200_kpFeM [itab]; + my_rates->P200_kpMg2SiO4 [itab] = P200_kpMg2SiO4 [itab]; + my_rates->P200_kpAC [itab] = P200_kpAC [itab]; + my_rates->P200_kpSiO2D [itab] = P200_kpSiO2D [itab]; + my_rates->P200_kpMgO [itab] = P200_kpMgO [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_Y19.c b/src/clib/calc_rates_dust_Y19.c new file mode 100644 index 00000000..a33bb8a0 --- /dev/null +++ b/src/clib/calc_rates_dust_Y19.c @@ -0,0 +1,152 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_Y19(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->Y19_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->Y19_r0AC = malloc(3 * sizeof(double)); + + my_chemistry->Y19_XC = 2.50000e-01; + my_chemistry->Y19_XO = 2.93867e-01; + my_chemistry->Y19_XMg = 6.00000e-02; + my_chemistry->Y19_XAl = 2.85361e-03; + my_chemistry->Y19_XSi = 7.00000e-02; + my_chemistry->Y19_XS = 1.58191e-02; + my_chemistry->Y19_XFe = 6.64078e-02; + + my_chemistry->Y19_fC = 0.00000e+00; + my_chemistry->Y19_fO = 1.73867e-01; + my_chemistry->Y19_fMg = 0.00000e+00; + my_chemistry->Y19_fAl = 2.85361e-03; + my_chemistry->Y19_fSi = 0.00000e+00; + my_chemistry->Y19_fS = 1.58191e-02; + my_chemistry->Y19_fFe = 6.64078e-02; + + my_chemistry->Y19_fMgSiO3 = 2.50000e-01; + my_chemistry->Y19_fAC = 2.50000e-01; + + my_chemistry->Y19_r0MgSiO3 [0] = 1.00000e-05; + my_chemistry->Y19_r0AC [0] = 1.00000e-05; + + my_chemistry->Y19_r0MgSiO3 [1] = 1.00000e-10; + my_chemistry->Y19_r0AC [1] = 1.00000e-10; + + my_chemistry->Y19_r0MgSiO3 [2] = 1.00000e-15; + my_chemistry->Y19_r0AC [2] = 1.00000e-15; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->Y19_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->Y19_kpAC = malloc(NTd * Nmom * sizeof(double)); + + double Y19_kpMgSiO3[] = + { 2.19890e-02, 2.19890e-07, 2.19890e-12, 2.19890e-17, + 3.90612e-02, 3.90612e-07, 3.90612e-12, 3.90612e-17, + 6.05539e-02, 6.05539e-07, 6.05539e-12, 6.05539e-17, + 8.76116e-02, 8.76116e-07, 8.76116e-12, 8.76116e-17, + 1.43288e-01, 1.43288e-06, 1.43288e-11, 1.43288e-16, + 2.19266e-01, 2.19266e-06, 2.19266e-11, 2.19266e-16, + 3.36256e-01, 3.36256e-06, 3.36256e-11, 3.36256e-16, + 5.14336e-01, 5.14336e-06, 5.14336e-11, 5.14336e-16, + 7.97216e-01, 7.97216e-06, 7.97216e-11, 7.97216e-16, + 1.25414e+00, 1.25414e-05, 1.25414e-10, 1.25414e-15, + 2.03450e+00, 2.03450e-05, 2.03450e-10, 2.03450e-15, + 3.34654e+00, 3.34654e-05, 3.34654e-10, 3.34654e-15, + 5.45913e+00, 5.45913e-05, 5.45913e-10, 5.45913e-15, + 8.82166e+00, 8.82166e-05, 8.82166e-10, 8.82166e-15, + 1.41836e+01, 1.41836e-04, 1.41836e-09, 1.41836e-14, + 2.28449e+01, 2.28449e-04, 2.28449e-09, 2.28449e-14, + 3.71258e+01, 3.71258e-04, 3.71258e-09, 3.71258e-14, + 6.14485e+01, 6.14485e-04, 6.14485e-09, 6.14485e-14, + 1.03898e+02, 1.03898e-03, 1.03898e-08, 1.03898e-13, + 1.75627e+02, 1.75627e-03, 1.75627e-08, 1.75627e-13, + 2.82290e+02, 2.82290e-03, 2.82290e-08, 2.82290e-13, + 4.14908e+02, 4.14908e-03, 4.14908e-08, 4.14908e-13, + 5.60606e+02, 5.60606e-03, 5.60606e-08, 5.60606e-13, + 7.12020e+02, 7.12020e-03, 7.12020e-08, 7.12020e-13, + 8.42130e+02, 8.42130e-03, 8.42130e-08, 8.42130e-13, + 8.96812e+02, 8.96812e-03, 8.96812e-08, 8.96812e-13, + 8.41845e+02, 8.41845e-03, 8.41845e-08, 8.41845e-13, + 6.97883e+02, 6.97883e-03, 6.97883e-08, 6.97883e-13, + 5.19082e+02, 5.19082e-03, 5.19082e-08, 5.19082e-13, + 3.53464e+02, 3.53464e-03, 3.53464e-08, 3.53464e-13, + 2.24610e+02, 2.24610e-03, 2.24610e-08, 2.24610e-13, + 1.35389e+02, 1.35389e-03, 1.35389e-08, 1.35389e-13, + 7.84898e+01, 7.84898e-04, 7.84898e-09, 7.84898e-14, + 4.43113e+01, 4.43113e-04, 4.43113e-09, 4.43113e-14, + 2.49396e+01, 2.49396e-04, 2.49396e-09, 2.49396e-14 }; + + double Y19_kpAC[] = + { 6.76020e-02, 6.76020e-07, 6.76020e-12, 6.76020e-17, + 1.20181e-01, 1.20181e-06, 1.20181e-11, 1.20181e-16, + 1.86375e-01, 1.86375e-06, 1.86375e-11, 1.86375e-16, + 2.69708e-01, 2.69708e-06, 2.69708e-11, 2.69708e-16, + 4.44368e-01, 4.44368e-06, 4.44368e-11, 4.44368e-16, + 6.87406e-01, 6.87406e-06, 6.87406e-11, 6.87406e-16, + 1.07797e+00, 1.07797e-05, 1.07797e-10, 1.07797e-15, + 1.71241e+00, 1.71241e-05, 1.71241e-10, 1.71241e-15, + 2.74163e+00, 2.74163e-05, 2.74163e-10, 2.74163e-15, + 4.35812e+00, 4.35812e-05, 4.35812e-10, 4.35812e-15, + 6.98720e+00, 6.98720e-05, 6.98720e-10, 6.98720e-15, + 1.13206e+01, 1.13206e-04, 1.13206e-09, 1.13206e-14, + 1.85159e+01, 1.85159e-04, 1.85159e-09, 1.85159e-14, + 3.09414e+01, 3.09414e-04, 3.09414e-09, 3.09414e-14, + 5.34575e+01, 5.34575e-04, 5.34575e-09, 5.34575e-14, + 9.60912e+01, 9.60912e-04, 9.60912e-09, 9.60912e-14, + 1.76000e+02, 1.76000e-03, 1.76000e-08, 1.76000e-13, + 3.10598e+02, 3.10598e-03, 3.10598e-08, 3.10598e-13, + 4.95502e+02, 4.95502e-03, 4.95502e-08, 4.95502e-13, + 6.87389e+02, 6.87389e-03, 6.87389e-08, 6.87389e-13, + 8.21760e+02, 8.21760e-03, 8.21760e-08, 8.21760e-13, + 8.55209e+02, 8.55209e-03, 8.55209e-08, 8.55209e-13, + 7.90315e+02, 7.90315e-03, 7.90315e-08, 7.90315e-13, + 6.63814e+02, 6.63814e-03, 6.63814e-08, 6.63814e-13, + 5.19410e+02, 5.19410e-03, 5.19410e-08, 5.19410e-13, + 3.88956e+02, 3.88956e-03, 3.88956e-08, 3.88956e-13, + 2.88141e+02, 2.88141e-03, 2.88141e-08, 2.88141e-13, + 2.20698e+02, 2.20698e-03, 2.20698e-08, 2.20698e-13, + 1.84716e+02, 1.84716e-03, 1.84716e-08, 1.84716e-13, + 1.78316e+02, 1.78316e-03, 1.78316e-08, 1.78316e-13, + 2.05010e+02, 2.05010e-03, 2.05010e-08, 2.05010e-13, + 2.82760e+02, 2.82760e-03, 2.82760e-08, 2.82760e-13, + 4.70437e+02, 4.70437e-03, 4.70437e-08, 4.70437e-13, + 9.49808e+02, 9.49808e-03, 9.49808e-08, 9.49808e-13, + 2.18634e+03, 2.18634e-02, 2.18634e-07, 2.18634e-12 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->Y19_kpMgSiO3 [itab] = Y19_kpMgSiO3 [itab]; + my_rates->Y19_kpAC [itab] = Y19_kpAC [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_loc.c b/src/clib/calc_rates_dust_loc.c new file mode 100644 index 00000000..1772920c --- /dev/null +++ b/src/clib/calc_rates_dust_loc.c @@ -0,0 +1,372 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +#define tiny 1.0e-20 +#define huge 1.0e+20 +#define tevk 1.1605e+4 + +extern int grackle_verbose; + +int calc_rates_dust_loc(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + double Td0; + double dTd; + int iTd, imom, itab; + + my_chemistry->loc_r0FeM = malloc(3 * sizeof(double)); + my_chemistry->loc_r0Mg2SiO4 = malloc(3 * sizeof(double)); + my_chemistry->loc_r0MgSiO3 = malloc(3 * sizeof(double)); + my_chemistry->loc_r0FeS = malloc(3 * sizeof(double)); + my_chemistry->loc_r0reforg = malloc(3 * sizeof(double)); + my_chemistry->loc_r0volorg = malloc(3 * sizeof(double)); + my_chemistry->loc_r0H2Oice = malloc(3 * sizeof(double)); + + my_chemistry->loc_XC = 1.69793e-01; + my_chemistry->loc_XO = 4.15646e-01; + my_chemistry->loc_XMg = 3.19126e-02; + my_chemistry->loc_XAl = 2.85361e-03; + my_chemistry->loc_XSi = 3.50363e-02; + my_chemistry->loc_XS = 2.06909e-02; + my_chemistry->loc_XFe = 6.15987e-02; + + my_chemistry->loc_fC = 4.75421e-02; + my_chemistry->loc_fO = 2.44400e-01; + my_chemistry->loc_fMg = 0.00000e+00; + my_chemistry->loc_fAl = 2.85361e-03; + my_chemistry->loc_fSi = 1.29344e-02; + my_chemistry->loc_fS = 0.00000e+00; + my_chemistry->loc_fFe = 3.21053e-02; + + my_chemistry->loc_fFeM = 1.26500e-02; + my_chemistry->loc_fMg2SiO4 = 7.72550e-02; + my_chemistry->loc_fMgSiO3 = 2.34078e-02; + my_chemistry->loc_fFeS = 2.84500e-02; + my_chemistry->loc_freforg = 1.76500e-01; + my_chemistry->loc_fvolorg = 3.01000e-02; + my_chemistry->loc_fH2Oice = 5.95000e-02; + + my_chemistry->loc_r0FeM [0] = 5.96513e-07; + my_chemistry->loc_r0Mg2SiO4 [0] = 5.96513e-07; + my_chemistry->loc_r0MgSiO3 [0] = 5.96513e-07; + my_chemistry->loc_r0FeS [0] = 5.96513e-07; + my_chemistry->loc_r0reforg [0] = 5.96513e-07; + my_chemistry->loc_r0volorg [0] = 5.96513e-07; + my_chemistry->loc_r0H2Oice [0] = 5.96513e-07; + + my_chemistry->loc_r0FeM [1] = 6.07277e-13; + my_chemistry->loc_r0Mg2SiO4 [1] = 6.07277e-13; + my_chemistry->loc_r0MgSiO3 [1] = 6.07277e-13; + my_chemistry->loc_r0FeS [1] = 6.07277e-13; + my_chemistry->loc_r0reforg [1] = 6.07277e-13; + my_chemistry->loc_r0volorg [1] = 6.07277e-13; + my_chemistry->loc_r0H2Oice [1] = 6.07277e-13; + + my_chemistry->loc_r0FeM [2] = 4.67041e-18; + my_chemistry->loc_r0Mg2SiO4 [2] = 4.67041e-18; + my_chemistry->loc_r0MgSiO3 [2] = 4.67041e-18; + my_chemistry->loc_r0FeS [2] = 4.67041e-18; + my_chemistry->loc_r0reforg [2] = 4.67041e-18; + my_chemistry->loc_r0volorg [2] = 4.67041e-18; + my_chemistry->loc_r0H2Oice [2] = 4.67041e-18; + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->loc_kpFeM = malloc(NTd * Nmom * sizeof(double)); + my_rates->loc_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); + my_rates->loc_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); + my_rates->loc_kpFeS = malloc(NTd * Nmom * sizeof(double)); + my_rates->loc_kpreforg = malloc(NTd * Nmom * sizeof(double)); + my_rates->loc_kpvolorg = malloc(NTd * Nmom * sizeof(double)); + my_rates->loc_kpH2Oice = malloc(NTd * Nmom * sizeof(double)); + + double loc_kpFeM[] = + { 1.30430e-04, 5.31340e-10, 1.98301e-14, 1.59852e-18, + 2.29129e-04, 8.35385e-10, 2.75637e-14, 2.11250e-18, + 3.53216e-04, 1.21323e-09, 3.71055e-14, 2.74866e-18, + 5.09338e-04, 1.68619e-09, 4.90080e-14, 3.54272e-18, + 8.28618e-04, 2.51829e-09, 6.45563e-14, 4.41000e-18, + 1.26703e-03, 3.62044e-09, 8.38823e-14, 5.45387e-18, + 1.95271e-03, 5.23604e-09, 1.08396e-13, 6.64648e-18, + 3.02496e-03, 7.61858e-09, 1.40154e-13, 8.04023e-18, + 4.69203e-03, 1.11384e-08, 1.81977e-13, 9.70107e-18, + 7.20037e-03, 1.62175e-08, 2.36858e-13, 1.16972e-17, + 1.10198e-02, 2.36123e-08, 3.09273e-13, 1.40795e-17, + 1.67269e-02, 3.41421e-08, 4.03181e-13, 1.68773e-17, + 2.50075e-02, 4.86519e-08, 5.21973e-13, 2.01145e-17, + 3.68297e-02, 6.81781e-08, 6.69097e-13, 2.38110e-17, + 5.34324e-02, 9.38626e-08, 8.47754e-13, 2.79999e-17, + 7.64568e-02, 1.27041e-07, 1.06095e-12, 3.27107e-17, + 1.08127e-01, 1.69295e-07, 1.31099e-12, 3.79482e-17, + 1.51788e-01, 2.22820e-07, 1.60027e-12, 4.37170e-17, + 2.13148e-01, 2.91499e-07, 1.93544e-12, 5.01260e-17, + 3.03138e-01, 3.83347e-07, 2.33554e-12, 5.75378e-17, + 4.43493e-01, 5.14786e-07, 2.84277e-12, 6.67394e-17, + 6.78284e-01, 7.18720e-07, 3.53915e-12, 7.92205e-17, + 1.09752e+00, 1.06034e-06, 4.57485e-12, 9.76359e-17, + 1.88608e+00, 1.66888e-06, 6.21542e-12, 1.26377e-16, + 3.42167e+00, 2.79956e-06, 8.91305e-12, 1.71690e-16, + 6.46605e+00, 4.95304e-06, 1.34250e-11, 2.41076e-16, + 1.25200e+01, 9.09595e-06, 2.10462e-11, 3.43254e-16, + 2.44413e+01, 1.70443e-05, 3.40461e-11, 4.90414e-16, + 4.74080e+01, 3.20630e-05, 5.63626e-11, 7.02194e-16, + 9.02634e+01, 5.97059e-05, 9.45581e-11, 1.00955e-15, + 1.67218e+02, 1.08895e-04, 1.59071e-10, 1.45834e-15, + 3.00032e+02, 1.93307e-04, 2.65810e-10, 2.11332e-15, + 5.21216e+02, 3.33327e-04, 4.37964e-10, 3.06013e-15, + 8.79824e+02, 5.59172e-04, 7.06983e-10, 4.39101e-15, + 1.45388e+03, 9.17199e-04, 1.11278e-09, 6.16628e-15 }; + + double loc_kpMg2SiO4[] = + { 1.05240e-01, 6.27771e-08, 6.39099e-14, 4.91532e-19, + 1.32588e-01, 7.90903e-08, 8.05177e-14, 6.19290e-19, + 1.67016e-01, 9.96275e-08, 1.01426e-13, 7.80127e-19, + 2.10360e-01, 1.25482e-07, 1.27747e-13, 9.82610e-19, + 2.71887e-01, 1.62184e-07, 1.65113e-13, 1.27022e-18, + 3.55694e-01, 2.12176e-07, 2.16010e-13, 1.66207e-18, + 4.84932e-01, 2.89269e-07, 2.94500e-13, 2.26665e-18, + 6.99767e-01, 4.17421e-07, 4.24980e-13, 3.27263e-18, + 1.05860e+00, 6.31468e-07, 6.42933e-13, 4.95544e-18, + 1.62902e+00, 9.71733e-07, 9.89438e-13, 7.63571e-18, + 2.54260e+00, 1.51670e-06, 1.54449e-12, 1.19428e-17, + 3.96488e+00, 2.36512e-06, 2.40885e-12, 1.86847e-17, + 6.10630e+00, 3.64252e-06, 3.71075e-12, 2.89195e-17, + 9.28766e+00, 5.54029e-06, 5.64616e-12, 4.43270e-17, + 1.39265e+01, 8.30751e-06, 8.47077e-12, 6.71939e-17, + 2.05383e+01, 1.22517e-05, 1.25008e-11, 1.00366e-16, + 3.00650e+01, 1.79350e-05, 1.83137e-11, 1.48690e-16, + 4.55104e+01, 2.71495e-05, 2.77463e-11, 2.26859e-16, + 7.47844e+01, 4.46146e-05, 4.56297e-11, 3.72804e-16, + 1.29622e+02, 7.73315e-05, 7.91152e-11, 6.40757e-16, + 2.14823e+02, 1.28164e-04, 1.31117e-10, 1.04990e-15, + 3.20006e+02, 1.90920e-04, 1.95325e-10, 1.55000e-15, + 4.29776e+02, 2.56416e-04, 2.62394e-10, 2.07061e-15, + 5.30845e+02, 3.16725e-04, 3.24202e-10, 2.54843e-15, + 5.99715e+02, 3.57822e-04, 3.66322e-10, 2.86916e-15, + 6.06559e+02, 3.61909e-04, 3.70505e-10, 2.89279e-15, + 5.43284e+02, 3.24157e-04, 3.31844e-10, 2.58560e-15, + 4.33563e+02, 2.58692e-04, 2.64832e-10, 2.06218e-15, + 3.13333e+02, 1.86956e-04, 1.91418e-10, 1.49179e-15, + 2.09019e+02, 1.24717e-04, 1.27734e-10, 9.97976e-16, + 1.31155e+02, 7.82594e-05, 8.02137e-11, 6.30321e-16, + 7.90755e+01, 4.71905e-05, 4.84893e-11, 3.87342e-16, + 4.73510e+01, 2.82726e-05, 2.92878e-11, 2.45620e-16, + 2.96622e+01, 1.77362e-05, 1.87495e-11, 1.75092e-16, + 2.05084e+01, 1.23003e-05, 1.34724e-11, 1.46131e-16 }; + + double loc_kpMgSiO3[] = + { 2.19890e-02, 1.31167e-08, 1.33534e-14, 1.02704e-19, + 3.90612e-02, 2.33006e-08, 2.37212e-14, 1.82466e-19, + 6.05539e-02, 3.61212e-08, 3.67734e-14, 2.82880e-19, + 8.76116e-02, 5.22615e-08, 5.32052e-14, 4.09294e-19, + 1.43288e-01, 8.54730e-08, 8.70175e-14, 6.69557e-19, + 2.19266e-01, 1.30795e-07, 1.33160e-13, 1.02481e-18, + 3.36256e-01, 2.00581e-07, 2.04210e-13, 1.57209e-18, + 5.14336e-01, 3.06808e-07, 3.12369e-13, 2.40616e-18, + 7.97217e-01, 4.75551e-07, 4.84198e-13, 3.73391e-18, + 1.25414e+00, 7.48113e-07, 7.61781e-13, 5.88449e-18, + 2.03450e+00, 1.21361e-06, 1.23596e-12, 9.57387e-18, + 3.34648e+00, 1.99623e-06, 2.03345e-12, 1.58231e-17, + 5.45894e+00, 3.25637e-06, 3.31827e-12, 2.60071e-17, + 8.82118e+00, 5.26205e-06, 5.36506e-12, 4.25196e-17, + 1.41825e+01, 8.46030e-06, 8.63222e-12, 6.93698e-17, + 2.28420e+01, 1.36261e-05, 1.39137e-11, 1.13219e-16, + 3.71179e+01, 2.21427e-05, 2.26256e-11, 1.85457e-16, + 6.14282e+01, 3.66458e-05, 3.74669e-11, 3.07265e-16, + 1.03848e+02, 6.19534e-05, 6.33677e-11, 5.16592e-16, + 1.75508e+02, 1.04708e-04, 1.07113e-10, 8.63798e-16, + 2.82064e+02, 1.68281e-04, 1.72127e-10, 1.37087e-15, + 4.14525e+02, 2.47311e-04, 2.52921e-10, 1.99251e-15, + 5.59978e+02, 3.34094e-04, 3.41607e-10, 2.66619e-15, + 7.11046e+02, 4.24227e-04, 4.33549e-10, 3.34899e-15, + 8.40834e+02, 5.01656e-04, 5.12219e-10, 3.90956e-15, + 8.95347e+02, 5.34170e-04, 5.44854e-10, 4.11114e-15, + 8.40441e+02, 5.01402e-04, 5.10967e-10, 3.82041e-15, + 6.96716e+02, 4.15650e-04, 4.23291e-10, 3.14495e-15, + 5.18221e+02, 3.09159e-04, 3.14701e-10, 2.32920e-15, + 3.52877e+02, 2.10517e-04, 2.14237e-10, 1.58263e-15, + 2.24222e+02, 1.33765e-04, 1.36121e-10, 1.00532e-15, + 1.35142e+02, 8.06226e-05, 8.20557e-11, 6.07000e-16, + 7.83157e+01, 4.67229e-05, 4.75805e-11, 3.53550e-16, + 4.41588e+01, 2.63472e-05, 2.68686e-11, 2.01632e-16, + 2.45975e+01, 1.46840e-05, 1.50416e-11, 1.15161e-16 }; + + double loc_kpFeS[] = + { 5.18081e-02, 3.09056e-08, 3.15536e-14, 2.55451e-19, + 9.98886e-02, 5.95873e-08, 6.08236e-14, 4.90801e-19, + 1.60418e-01, 9.56954e-08, 9.76723e-14, 7.87070e-19, + 2.36621e-01, 1.41153e-07, 1.44062e-13, 1.16004e-18, + 3.67285e-01, 2.19099e-07, 2.23657e-13, 1.80739e-18, + 5.36224e-01, 3.19878e-07, 3.26595e-13, 2.64858e-18, + 7.64199e-01, 4.55877e-07, 4.65600e-13, 3.79872e-18, + 1.04970e+00, 6.26194e-07, 6.39926e-13, 5.27962e-18, + 1.38080e+00, 8.23723e-07, 8.42640e-13, 7.09165e-18, + 1.74373e+00, 1.04025e-06, 1.06569e-12, 9.22273e-18, + 2.10311e+00, 1.25467e-06, 1.28789e-12, 1.15594e-17, + 2.42145e+00, 1.44464e-06, 1.48635e-12, 1.38704e-17, + 2.66811e+00, 1.59187e-06, 1.64217e-12, 1.59102e-17, + 2.81619e+00, 1.68035e-06, 1.73955e-12, 1.75270e-17, + 2.89837e+00, 1.72969e-06, 1.80268e-12, 1.91889e-17, + 3.07995e+00, 1.83884e-06, 1.94597e-12, 2.28108e-17, + 3.69399e+00, 2.20710e-06, 2.39644e-12, 3.19549e-17, + 5.05369e+00, 3.02203e-06, 3.37483e-12, 5.03008e-17, + 7.07163e+00, 4.23319e-06, 4.91236e-12, 8.36979e-17, + 9.18967e+00, 5.51339e-06, 6.98839e-12, 1.55154e-16, + 1.08039e+01, 6.51085e-06, 9.80480e-12, 3.11309e-16, + 1.16653e+01, 7.07861e-06, 1.34863e-11, 5.80506e-16, + 1.18971e+01, 7.28063e-06, 1.75840e-11, 9.22285e-16, + 1.17678e+01, 7.26351e-06, 2.12165e-11, 1.24448e-15, + 1.15106e+01, 7.15870e-06, 2.37410e-11, 1.47326e-15, + 1.12540e+01, 7.04927e-06, 2.51897e-11, 1.59758e-15, + 1.11019e+01, 7.06114e-06, 2.67171e-11, 1.67380e-15, + 1.16443e+01, 7.90170e-06, 3.32327e-11, 1.85854e-15, + 1.58379e+01, 1.22123e-05, 5.53190e-11, 2.32788e-15, + 3.34228e+01, 2.75974e-05, 1.10744e-10, 3.17304e-15, + 8.41476e+01, 6.85327e-05, 2.24581e-10, 4.45916e-15, + 1.92145e+02, 1.51181e-04, 4.15956e-10, 6.17967e-15, + 3.75602e+02, 2.86223e-04, 6.89091e-10, 8.25854e-15, + 6.44129e+02, 4.77993e-04, 1.03771e-09, 1.06003e-14, + 1.00286e+03, 7.27672e-04, 1.45101e-09, 1.30982e-14 }; + + double loc_kpreforg[] = + { 2.06040e-02, 1.22906e-08, 1.25123e-14, 9.62309e-20, + 3.10172e-02, 1.85022e-08, 1.88361e-14, 1.44870e-19, + 4.41266e-02, 2.63221e-08, 2.67972e-14, 2.06103e-19, + 6.06305e-02, 3.61669e-08, 3.68196e-14, 2.83191e-19, + 1.02892e-01, 6.13767e-08, 6.24847e-14, 4.80647e-19, + 1.78841e-01, 1.06681e-07, 1.08608e-13, 8.35547e-19, + 3.59631e-01, 2.14525e-07, 2.18401e-13, 1.68050e-18, + 7.52645e-01, 4.48963e-07, 4.57081e-13, 3.51779e-18, + 1.44627e+00, 8.62723e-07, 8.78340e-13, 6.76204e-18, + 2.51495e+00, 1.50020e-06, 1.52738e-12, 1.17637e-17, + 4.15790e+00, 2.48025e-06, 2.52529e-12, 1.94638e-17, + 6.69689e+00, 3.99479e-06, 4.06759e-12, 3.13913e-17, + 1.08196e+01, 6.45405e-06, 6.57238e-12, 5.08285e-17, + 1.76296e+01, 1.05164e-05, 1.07107e-11, 8.30584e-17, + 2.78127e+01, 1.65908e-05, 1.69007e-11, 1.31545e-16, + 4.26522e+01, 2.54430e-05, 2.59264e-11, 2.02994e-16, + 6.63436e+01, 3.95756e-05, 4.03456e-11, 3.18480e-16, + 1.04954e+02, 6.26082e-05, 6.38576e-11, 5.08480e-16, + 1.62606e+02, 9.70003e-05, 9.89839e-11, 7.94813e-16, + 2.39995e+02, 1.43167e-04, 1.46174e-10, 1.18459e-15, + 3.37441e+02, 2.01300e-04, 2.05672e-10, 1.68597e-15, + 4.54301e+02, 2.71016e-04, 2.77143e-10, 2.30297e-15, + 5.78693e+02, 3.45230e-04, 3.53387e-10, 2.98102e-15, + 6.85336e+02, 4.08859e-04, 4.19033e-10, 3.59755e-15, + 7.52529e+02, 4.48961e-04, 4.60927e-10, 4.05097e-15, + 7.76926e+02, 4.63543e-04, 4.77157e-10, 4.33648e-15, + 7.71076e+02, 4.60098e-04, 4.75673e-10, 4.54558e-15, + 7.56728e+02, 4.51618e-04, 4.70446e-10, 4.85787e-15, + 7.56433e+02, 4.51580e-04, 4.76199e-10, 5.48327e-15, + 7.76735e+02, 4.63900e-04, 4.97556e-10, 6.52308e-15, + 8.02682e+02, 4.79664e-04, 5.25668e-10, 7.93935e-15, + 8.14665e+02, 4.87188e-04, 5.49384e-10, 9.73504e-15, + 8.06226e+02, 4.82682e-04, 5.67786e-10, 1.22371e-14, + 7.88025e+02, 4.72707e-04, 5.97169e-10, 1.66642e-14, + 7.89589e+02, 4.75599e-04, 6.91379e-10, 2.75114e-14 }; + + double loc_kpvolorg[] = + { 3.09060e-02, 1.84358e-08, 1.87685e-14, 1.44346e-19, + 4.65259e-02, 2.77533e-08, 2.82542e-14, 2.17305e-19, + 6.61903e-02, 3.94834e-08, 4.01959e-14, 3.09156e-19, + 9.09462e-02, 5.42506e-08, 5.52297e-14, 4.24788e-19, + 1.54336e-01, 9.20637e-08, 9.37258e-14, 7.20973e-19, + 2.68258e-01, 1.60020e-07, 1.62910e-13, 1.25333e-18, + 5.39451e-01, 3.21790e-07, 3.27604e-13, 2.52078e-18, + 1.12901e+00, 6.73472e-07, 6.85645e-13, 5.27669e-18, + 2.16946e+00, 1.29411e-06, 1.31753e-12, 1.01431e-17, + 3.77243e+00, 2.25031e-06, 2.29108e-12, 1.76456e-17, + 6.23690e+00, 3.72040e-06, 3.78796e-12, 2.91958e-17, + 1.00453e+01, 5.99215e-06, 6.10136e-12, 4.70874e-17, + 1.62299e+01, 9.68138e-06, 9.85883e-12, 7.62425e-17, + 2.64440e+01, 1.57743e-05, 1.60659e-11, 1.24588e-16, + 4.17191e+01, 2.48862e-05, 2.53510e-11, 1.97316e-16, + 6.39789e+01, 3.81648e-05, 3.88899e-11, 3.04490e-16, + 9.95142e+01, 5.93628e-05, 6.05183e-11, 4.77730e-16, + 1.57431e+02, 9.39122e-05, 9.57858e-11, 7.62712e-16, + 2.43910e+02, 1.45501e-04, 1.48476e-10, 1.19221e-15, + 3.59990e+02, 2.14748e-04, 2.19260e-10, 1.77688e-15, + 5.06169e+02, 3.01954e-04, 3.08513e-10, 2.52899e-15, + 6.81452e+02, 4.06524e-04, 4.15715e-10, 3.45444e-15, + 8.68039e+02, 5.17844e-04, 5.30081e-10, 4.47152e-15, + 1.02803e+03, 6.13305e-04, 6.28558e-10, 5.39627e-15, + 1.12882e+03, 6.73455e-04, 6.91398e-10, 6.07655e-15, + 1.16536e+03, 6.95299e-04, 7.15720e-10, 6.50460e-15, + 1.15660e+03, 6.90142e-04, 7.13508e-10, 6.81831e-15, + 1.13512e+03, 6.77442e-04, 7.05686e-10, 7.28692e-15, + 1.13466e+03, 6.77374e-04, 7.14294e-10, 8.22459e-15, + 1.16510e+03, 6.95846e-04, 7.46329e-10, 9.78456e-15, + 1.20404e+03, 7.19503e-04, 7.88503e-10, 1.19091e-14, + 1.22199e+03, 7.30781e-04, 8.24076e-10, 1.46024e-14, + 1.20933e+03, 7.24016e-04, 8.51678e-10, 1.83557e-14, + 1.18204e+03, 7.09064e-04, 8.95757e-10, 2.49963e-14, + 1.18438e+03, 7.13395e-04, 1.03706e-09, 4.12673e-14 }; + + double loc_kpH2Oice[] = + { 2.80870e-02, 1.67543e-08, 1.70566e-14, 1.31182e-19, + 5.19348e-02, 3.09798e-08, 3.15389e-14, 2.42565e-19, + 8.19574e-02, 4.88887e-08, 4.97709e-14, 3.82788e-19, + 1.19754e-01, 7.14347e-08, 7.27237e-14, 5.59319e-19, + 1.76416e-01, 1.05234e-07, 1.07133e-13, 8.23991e-19, + 2.56149e-01, 1.52796e-07, 1.55554e-13, 1.19645e-18, + 3.87933e-01, 2.31408e-07, 2.35585e-13, 1.81214e-18, + 6.29055e-01, 3.75240e-07, 3.82016e-13, 2.93889e-18, + 1.09796e+00, 6.54946e-07, 6.66785e-13, 5.13115e-18, + 2.07518e+00, 1.23787e-06, 1.26027e-12, 9.70221e-18, + 4.29130e+00, 2.55982e-06, 2.60624e-12, 2.00762e-17, + 8.76826e+00, 5.23039e-06, 5.32544e-12, 4.10579e-17, + 1.72105e+01, 1.02663e-05, 1.04536e-11, 8.06990e-17, + 3.30928e+01, 1.97404e-05, 2.01022e-11, 1.55457e-16, + 6.40547e+01, 3.82097e-05, 3.89153e-11, 3.01703e-16, + 1.29251e+02, 7.71005e-05, 7.85355e-11, 6.10578e-16, + 2.51198e+02, 1.49845e-04, 1.52651e-10, 1.18916e-15, + 4.18637e+02, 2.49725e-04, 2.54416e-10, 1.98415e-15, + 5.71959e+02, 3.41185e-04, 3.47614e-10, 2.71369e-15, + 6.52897e+02, 3.89467e-04, 3.96856e-10, 3.10552e-15, + 6.65358e+02, 3.96903e-04, 4.04607e-10, 3.19129e-15, + 6.78662e+02, 4.04846e-04, 4.13133e-10, 3.31856e-15, + 7.61902e+02, 4.54512e-04, 4.64476e-10, 3.81935e-15, + 9.08043e+02, 5.41705e-04, 5.54276e-10, 4.64699e-15, + 1.04093e+03, 6.20992e-04, 6.36107e-10, 5.42049e-15, + 1.09835e+03, 6.55272e-04, 6.72302e-10, 5.85920e-15, + 1.10324e+03, 6.58244e-04, 6.78171e-10, 6.22883e-15, + 1.18299e+03, 7.05990e-04, 7.34385e-10, 7.47991e-15, + 1.47083e+03, 8.78036e-04, 9.24568e-10, 1.05188e-14, + 1.90746e+03, 1.13893e-03, 1.20954e-09, 1.47371e-14, + 2.23175e+03, 1.33271e-03, 1.42153e-09, 1.79048e-14, + 2.23321e+03, 1.33366e-03, 1.42572e-09, 1.82548e-14, + 1.92406e+03, 1.14908e-03, 1.23006e-09, 1.59045e-14, + 1.46424e+03, 8.74490e-04, 9.37092e-10, 1.22069e-14, + 1.01107e+03, 6.03856e-04, 6.47683e-10, 8.49295e-15 }; + + + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->loc_kpFeM [itab] = loc_kpFeM [itab]; + my_rates->loc_kpMg2SiO4 [itab] = loc_kpMg2SiO4 [itab]; + my_rates->loc_kpMgSiO3 [itab] = loc_kpMgSiO3 [itab]; + my_rates->loc_kpFeS [itab] = loc_kpFeS [itab]; + my_rates->loc_kpreforg [itab] = loc_kpreforg [itab]; + my_rates->loc_kpvolorg [itab] = loc_kpvolorg [itab]; + my_rates->loc_kpH2Oice [itab] = loc_kpH2Oice [itab]; + itab++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_dust_pop3_c30.c b/src/clib/calc_rates_dust_pop3_c30.c deleted file mode 100644 index 638fff6c..00000000 --- a/src/clib/calc_rates_dust_pop3_c30.c +++ /dev/null @@ -1,25483 +0,0 @@ -#ifdef GRACKLE_MD -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_pop3_c30(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) -{ - double HC30_SiM[] = { - -21.640, -21.603, -21.567, -21.531, -21.496, -21.461, -21.427, -21.394, -21.361, -21.328, -21.296, - -21.592, -21.555, -21.519, -21.483, -21.448, -21.414, -21.379, -21.346, -21.313, -21.280, -21.248, - -21.545, -21.508, -21.472, -21.436, -21.401, -21.366, -21.332, -21.298, -21.265, -21.233, -21.201, - -21.498, -21.461, -21.424, -21.389, -21.353, -21.319, -21.285, -21.251, -21.218, -21.186, -21.154, - -21.451, -21.414, -21.378, -21.342, -21.307, -21.272, -21.238, -21.205, -21.172, -21.139, -21.107, - -21.405, -21.368, -21.331, -21.296, -21.260, -21.226, -21.192, -21.158, -21.125, -21.093, -21.060, - -21.359, -21.322, -21.285, -21.250, -21.215, -21.180, -21.146, -21.112, -21.079, -21.047, -21.015, - -21.313, -21.276, -21.240, -21.204, -21.169, -21.135, -21.101, -21.067, -21.034, -21.001, -20.969, - -21.269, -21.232, -21.196, -21.160, -21.125, -21.090, -21.056, -21.022, -20.989, -20.957, -20.925, - -21.225, -21.188, -21.152, -21.116, -21.081, -21.046, -21.012, -20.978, -20.945, -20.913, -20.881, - -21.182, -21.145, -21.109, -21.073, -21.038, -21.003, -20.969, -20.935, -20.902, -20.870, -20.838, - -21.140, -21.103, -21.066, -21.031, -20.995, -20.961, -20.927, -20.893, -20.860, -20.828, -20.796, - -21.099, -21.062, -21.025, -20.990, -20.955, -20.920, -20.886, -20.852, -20.819, -20.787, -20.755, - -21.059, -21.022, -20.986, -20.950, -20.915, -20.880, -20.846, -20.813, -20.780, -20.747, -20.715, - -21.021, -20.984, -20.948, -20.912, -20.877, -20.842, -20.808, -20.775, -20.742, -20.709, -20.677, - -20.985, -20.948, -20.911, -20.876, -20.841, -20.806, -20.772, -20.738, -20.705, -20.673, -20.641, - -20.951, -20.914, -20.877, -20.842, -20.806, -20.772, -20.738, -20.704, -20.671, -20.639, -20.607, - -20.919, -20.882, -20.846, -20.810, -20.775, -20.740, -20.706, -20.673, -20.640, -20.607, -20.575, - -20.891, -20.854, -20.818, -20.782, -20.747, -20.712, -20.678, -20.645, -20.612, -20.579, -20.547, - -20.867, -20.830, -20.793, -20.758, -20.723, -20.688, -20.654, -20.620, -20.587, -20.555, -20.523, - -20.847, -20.810, -20.774, -20.738, -20.703, -20.669, -20.634, -20.601, -20.568, -20.535, -20.503, - -20.834, -20.797, -20.761, -20.725, -20.690, -20.655, -20.621, -20.587, -20.554, -20.522, -20.490, - -20.828, -20.791, -20.754, -20.719, -20.683, -20.649, -20.615, -20.581, -20.548, -20.516, -20.484, - -20.830, -20.793, -20.757, -20.721, -20.686, -20.652, -20.618, -20.584, -20.551, -20.518, -20.486, - -20.844, -20.807, -20.770, -20.735, -20.700, -20.665, -20.631, -20.597, -20.564, -20.532, -20.500, - -20.869, -20.832, -20.796, -20.760, -20.725, -20.691, -20.657, -20.623, -20.590, -20.557, -20.525, - -20.909, -20.872, -20.836, -20.800, -20.765, -20.730, -20.696, -20.662, -20.629, -20.597, -20.565, - -20.963, -20.926, -20.890, -20.854, -20.819, -20.784, -20.750, -20.716, -20.683, -20.651, -20.619, - -21.032, -20.995, -20.958, -20.923, -20.887, -20.853, -20.819, -20.785, -20.752, -20.720, -20.688, - -21.115, -21.078, -21.041, -21.006, -20.970, -20.936, -20.902, -20.868, -20.835, -20.803, -20.771, - -21.211, -21.174, -21.137, -21.102, -21.066, -21.032, -20.998, -20.964, -20.931, -20.899, -20.867, - -21.318, -21.281, -21.245, -21.209, -21.174, -21.139, -21.105, -21.071, -21.038, -21.006, -20.974, - -21.434, -21.398, -21.361, -21.325, -21.290, -21.256, -21.222, -21.188, -21.155, -21.123, -21.090, - -21.559, -21.522, -21.486, -21.450, -21.415, -21.380, -21.346, -21.312, -21.279, -21.247, -21.215, - -21.689, -21.652, -21.616, -21.580, -21.545, -21.510, -21.476, -21.443, -21.410, -21.377, -21.345, - -20.640, -20.603, -20.567, -20.531, -20.496, -20.461, -20.427, -20.394, -20.361, -20.328, -20.296, - -20.592, -20.556, -20.519, -20.483, -20.448, -20.414, -20.380, -20.346, -20.313, -20.281, -20.248, - -20.545, -20.508, -20.472, -20.436, -20.401, -20.366, -20.332, -20.299, -20.266, -20.233, -20.201, - -20.498, -20.461, -20.425, -20.389, -20.354, -20.319, -20.285, -20.252, -20.218, -20.186, -20.154, - -20.451, -20.414, -20.378, -20.342, -20.307, -20.272, -20.238, -20.205, -20.172, -20.139, -20.107, - -20.405, -20.368, -20.331, -20.296, -20.261, -20.226, -20.192, -20.158, -20.125, -20.093, -20.061, - -20.359, -20.322, -20.286, -20.250, -20.215, -20.180, -20.146, -20.113, -20.079, -20.047, -20.015, - -20.314, -20.277, -20.240, -20.205, -20.169, -20.135, -20.101, -20.067, -20.034, -20.002, -19.970, - -20.269, -20.232, -20.196, -20.160, -20.125, -20.090, -20.056, 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-0.316, -0.141, 0.023, 0.180, 0.333, 0.483, 0.631, 0.777}; - - double HC30_MgSiO3[] = { - -24.168, -23.762, -23.421, -23.101, -22.789, -22.480, -22.173, -21.867, -21.561, -21.255, -20.949, - -24.120, -23.714, -23.373, -23.053, -22.741, -22.432, -22.125, -21.819, -21.513, -21.207, -20.901, - -24.072, -23.667, -23.325, -23.005, -22.693, -22.385, -22.078, -21.771, -21.465, -21.159, -20.853, - -24.025, -23.620, -23.278, -22.958, -22.646, -22.338, -22.031, -21.724, -21.418, -21.112, -20.806, - -23.978, -23.573, -23.231, -22.911, -22.599, -22.291, -21.984, -21.677, -21.371, -21.065, -20.759, - -23.932, -23.527, -23.185, -22.865, -22.553, -22.245, -21.938, -21.631, -21.325, -21.019, -20.713, - -23.886, -23.481, -23.139, -22.819, -22.507, -22.199, -21.892, -21.585, -21.279, -20.973, -20.667, - -23.841, -23.435, -23.094, -22.774, -22.462, -22.153, -21.846, -21.540, -21.234, -20.928, -20.622, - -23.796, -23.391, -23.049, -22.729, -22.417, -22.109, -21.802, -21.495, -21.189, -20.883, -20.577, - 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-2.632, -2.366, -2.141, -1.943, -1.761, -1.588, -1.421, -1.258, -1.097, -0.937, -0.778, - -2.582, -2.316, -2.091, -1.893, -1.711, -1.538, -1.371, -1.208, -1.047, -0.887, -0.728, - -2.532, -2.266, -2.041, -1.843, -1.661, -1.488, -1.321, -1.158, -0.997, -0.837, -0.678, - -2.482, -2.216, -1.991, -1.793, -1.611, -1.438, -1.271, -1.108, -0.947, -0.787, -0.628, - -2.432, -2.166, -1.941, -1.743, -1.561, -1.388, -1.221, -1.058, -0.897, -0.737, -0.578, - -2.382, -2.116, -1.891, -1.693, -1.511, -1.338, -1.171, -1.008, -0.847, -0.687, -0.528, - -2.332, -2.066, -1.841, -1.643, -1.461, -1.288, -1.121, -0.958, -0.797, -0.637, -0.478, - -2.282, -2.016, -1.791, -1.593, -1.411, -1.238, -1.071, -0.908, -0.747, -0.587, -0.428, - -2.232, -1.966, -1.741, -1.543, -1.361, -1.188, -1.021, -0.858, -0.697, -0.537, -0.378, - -2.182, -1.916, -1.691, -1.493, -1.311, -1.138, -0.971, -0.808, -0.647, -0.487, -0.328, - -2.132, -1.866, -1.641, -1.443, -1.261, -1.088, -0.921, -0.758, -0.597, -0.437, -0.278, - -2.082, 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-4.249, -3.685, -3.122, - -8.858, -8.178, -7.587, -7.017, -6.452, -5.888, -5.325, -4.762, -4.199, -3.635, -3.072, - -8.808, -8.128, -7.537, -6.967, -6.402, -5.838, -5.275, -4.712, -4.149, -3.585, -3.022, - -8.758, -8.078, -7.487, -6.917, -6.352, -5.788, -5.225, -4.662, -4.099, -3.535, -2.972, - -8.708, -8.028, -7.437, -6.867, -6.302, -5.738, -5.175, -4.612, -4.049, -3.485, -2.922, - -8.658, -7.978, -7.387, -6.817, -6.252, -5.688, -5.125, -4.562, -3.999, -3.435, -2.872, - -8.608, -7.928, -7.337, -6.767, -6.202, -5.638, -5.075, -4.512, -3.949, -3.385, -2.822, - -8.558, -7.878, -7.287, -6.717, -6.152, -5.588, -5.025, -4.462, -3.899, -3.335, -2.772, - -8.508, -7.828, -7.237, -6.667, -6.102, -5.538, -4.975, -4.412, -3.849, -3.285, -2.722, - -8.458, -7.778, -7.187, -6.617, -6.052, -5.488, -4.925, -4.362, -3.799, -3.235, -2.672, - -8.408, -7.728, -7.137, -6.567, -6.002, -5.438, -4.875, -4.312, -3.749, -3.185, -2.622, - -8.358, -7.678, -7.087, -6.517, -5.952, -5.388, -4.825, -4.262, -3.699, -3.135, -2.572, - -8.308, -7.628, -7.037, -6.467, -5.902, -5.338, -4.775, -4.212, -3.649, -3.085, -2.522, - -8.258, -7.578, -6.987, -6.417, -5.852, -5.288, -4.725, -4.162, -3.599, -3.035, -2.472, - -8.208, -7.528, -6.937, -6.367, -5.802, -5.238, -4.675, -4.112, -3.549, -2.985, -2.422, - -8.158, -7.478, -6.887, -6.317, -5.752, -5.188, -4.625, -4.062, -3.499, -2.935, -2.372, - -8.108, -7.428, -6.837, -6.267, -5.702, -5.138, -4.575, -4.012, -3.449, -2.885, -2.322, - -8.058, -7.378, -6.787, -6.217, -5.652, -5.088, -4.525, -3.962, -3.399, -2.835, -2.272, - -8.008, -7.328, -6.737, -6.167, -5.602, -5.038, -4.475, -3.912, -3.349, -2.785, -2.222}; - - int ND, NT, NR; - double D0, T0, R0; - double dD, dT; - int iD, iT, iR, itab; - double log_kunit = log10(kunit); - double log_coolunit = log10(coolunit); - - ND = 20; - NT = 35; - NR = 11; - D0 = -26.000000; - T0 = 0.000000; - R0 = 0.000000; - dD = 1.000000; - dT = 0.100000; - - my_rates->C30_N = malloc(3 * sizeof(int)); - my_rates->C30_D = malloc(ND * sizeof(double)); - my_rates->C30_T = malloc(NT * sizeof(double)); - my_rates->C30_RSiM = malloc(NR * sizeof(double)); - my_rates->C30_RFeM = malloc(NR * sizeof(double)); - my_rates->C30_RMg2SiO4 = malloc(NR * sizeof(double)); - my_rates->C30_RMgSiO3 = malloc(NR * sizeof(double)); - my_rates->C30_RFe3O4 = malloc(NR * sizeof(double)); - my_rates->C30_RAC = malloc(NR * sizeof(double)); - my_rates->C30_RSiO2D = malloc(NR * sizeof(double)); - my_rates->C30_RMgO = malloc(NR * sizeof(double)); - my_rates->C30_RFeS = malloc(NR * sizeof(double)); - my_rates->C30_RAl2O3 = malloc(NR * sizeof(double)); - my_rates->HC30_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->HC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->OC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->LC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->KC30_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - - my_chemistry->C30_XC = 4.99965e-02; - my_chemistry->C30_XO = 7.32832e-01; - my_chemistry->C30_XMg = 3.87430e-02; - my_chemistry->C30_XAl = 8.61678e-04; - my_chemistry->C30_XSi = 7.18810e-02; - my_chemistry->C30_XS = 3.70455e-02; - my_chemistry->C30_XFe = 1.45822e-02; - - my_chemistry->C30_fC = 4.93773e-02; - my_chemistry->C30_fO = 7.29130e-01; - my_chemistry->C30_fMg = 3.76731e-02; - my_chemistry->C30_fAl = 8.61678e-04; - my_chemistry->C30_fSi = 4.01269e-02; - my_chemistry->C30_fS = 3.68812e-02; - my_chemistry->C30_fFe = 1.26492e-02; - - my_chemistry->C30_fSiM = 2.91389e-02; - my_chemistry->C30_fFeM = 1.93065e-03; - my_chemistry->C30_fMg2SiO4 = 7.73041e-04; - my_chemistry->C30_fMgSiO3 = 4.17376e-06; - my_chemistry->C30_fFe3O4 = 0.00000e+00; - my_chemistry->C30_fAC = 6.19235e-04; - my_chemistry->C30_fSiO2D = 5.27016e-03; - my_chemistry->C30_fMgO = 1.33978e-03; - my_chemistry->C30_fFeS = 4.51744e-04; - my_chemistry->C30_fAl2O3 = 5.79251e-12; - - my_rates->C30_dRSiM = 0.03921; - my_rates->C30_dRFeM = 0.08781; - my_rates->C30_dRMg2SiO4 = 0.21649; - my_rates->C30_dRMgSiO3 = 0.45875; - my_rates->C30_dRFe3O4 = 0.00000; - my_rates->C30_dRAC = 0.19071; - my_rates->C30_dRSiO2D = 0.14658; - my_rates->C30_dRMgO = 0.16830; - my_rates->C30_dRFeS = 0.23532; - my_rates->C30_dRAl2O3 = 0.84487; - - my_rates->C30_r0SiM = 2.56305e-05; - my_rates->C30_r0FeM = 2.05800e-05; - my_rates->C30_r0Mg2SiO4 = 4.70227e-07; - my_rates->C30_r0MgSiO3 = 1.02156e-06; - my_rates->C30_r0Fe3O4 = 0.00000e+00; - my_rates->C30_r0AC = 1.17005e-06; - my_rates->C30_r0SiO2D = 1.62875e-06; - my_rates->C30_r0MgO = 2.32229e-06; - my_rates->C30_r0FeS = 1.69769e-06; - my_rates->C30_r0Al2O3 = 7.63588e-08; - - my_rates->C30_a0SiM = 1.28293e-08; - my_rates->C30_a0FeM = 7.44462e-09; - my_rates->C30_a0Mg2SiO4 = 7.90952e-12; - my_rates->C30_a0MgSiO3 = 1.65581e-11; - my_rates->C30_a0Fe3O4 = 0.00000e+00; - my_rates->C30_a0AC = 2.98016e-11; - my_rates->C30_a0SiO2D = 1.41138e-10; - my_rates->C30_a0MgO = 1.75656e-10; - my_rates->C30_a0FeS = 8.05246e-11; - my_rates->C30_a0Al2O3 = 1.11617e-13; - - my_rates->C30_v0SiM = 2.42311e-13; - my_rates->C30_v0FeM = 9.49557e-14; - my_rates->C30_v0Mg2SiO4 = 7.16614e-18; - my_rates->C30_v0MgSiO3 = 1.10200e-17; - my_rates->C30_v0Fe3O4 = 0.00000e+00; - my_rates->C30_v0AC = 3.18296e-17; - my_rates->C30_v0SiO2D = 8.00188e-16; - my_rates->C30_v0MgO = 6.27481e-16; - my_rates->C30_v0FeS = 1.84360e-16; - my_rates->C30_v0Al2O3 = 5.95845e-21; - - my_rates->C30_Size = ND * NT * NR; - my_rates->C30_N[0] = ND; - my_rates->C30_N[1] = NT; - my_rates->C30_N[2] = NR; - my_rates->C30_dD = dD; - my_rates->C30_dT = dT; - for(iD = 0; iD < ND; iD++) - my_rates->C30_D[iD] = D0 + (double)iD * dD; - for(iT = 0; iT < NT; iT++) - my_rates->C30_T[iT] = T0 + (double)iT * dT; - for(iR = 0; iR < NR; iR++) { - my_rates->C30_RSiM [iR] = R0 + (double)iR * my_rates->C30_dRSiM ; - my_rates->C30_RFeM [iR] = R0 + (double)iR * my_rates->C30_dRFeM ; - my_rates->C30_RMg2SiO4[iR] = R0 + (double)iR * my_rates->C30_dRMg2SiO4; - my_rates->C30_RMgSiO3 [iR] = R0 + (double)iR * my_rates->C30_dRMgSiO3 ; - my_rates->C30_RFe3O4 [iR] = R0 + (double)iR * my_rates->C30_dRFe3O4 ; - my_rates->C30_RAC [iR] = R0 + (double)iR * my_rates->C30_dRAC ; - my_rates->C30_RSiO2D [iR] = R0 + (double)iR * my_rates->C30_dRSiO2D ; - my_rates->C30_RMgO [iR] = R0 + (double)iR * my_rates->C30_dRMgO ; - my_rates->C30_RFeS [iR] = R0 + (double)iR * my_rates->C30_dRFeS ; - my_rates->C30_RAl2O3 [iR] = R0 + (double)iR * my_rates->C30_dRAl2O3 ; - } - - itab = 0; - for(iD=0; iDHC30_SiM [itab] = HC30_SiM [itab] - log_kunit; - my_rates->HC30_FeM [itab] = HC30_FeM [itab] - log_kunit; - my_rates->HC30_Mg2SiO4[itab] = HC30_Mg2SiO4[itab] - log_kunit; - my_rates->HC30_MgSiO3 [itab] = HC30_MgSiO3 [itab] - log_kunit; - my_rates->HC30_Fe3O4 [itab] = -20.0; - my_rates->HC30_AC [itab] = HC30_AC [itab] - log_kunit; - my_rates->HC30_SiO2D [itab] = HC30_SiO2D [itab] - log_kunit; - my_rates->HC30_MgO [itab] = HC30_MgO [itab] - log_kunit; - my_rates->HC30_FeS [itab] = HC30_FeS [itab] - log_kunit; - my_rates->HC30_Al2O3 [itab] = HC30_Al2O3 [itab] - log_kunit; - my_rates->OC30_SiM [itab] = OC30_SiM [itab]; - my_rates->OC30_FeM [itab] = OC30_FeM [itab]; - my_rates->OC30_Mg2SiO4[itab] = OC30_Mg2SiO4[itab]; - my_rates->OC30_MgSiO3 [itab] = OC30_MgSiO3 [itab]; - my_rates->OC30_Fe3O4 [itab] = -20.0; - my_rates->OC30_AC [itab] = OC30_AC [itab]; - my_rates->OC30_SiO2D [itab] = OC30_SiO2D [itab]; - my_rates->OC30_MgO [itab] = OC30_MgO [itab]; - my_rates->OC30_FeS [itab] = OC30_FeS [itab]; - my_rates->OC30_Al2O3 [itab] = OC30_Al2O3 [itab]; - my_rates->LC30_SiM [itab] = LC30_SiM [itab] - log_coolunit; - my_rates->LC30_FeM [itab] = LC30_FeM [itab] - log_coolunit; - my_rates->LC30_Mg2SiO4[itab] = LC30_Mg2SiO4[itab] - log_coolunit; - my_rates->LC30_MgSiO3 [itab] = LC30_MgSiO3 [itab] - log_coolunit; - my_rates->LC30_Fe3O4 [itab] = -20.0; - my_rates->LC30_AC [itab] = LC30_AC [itab] - log_coolunit; - my_rates->LC30_SiO2D [itab] = LC30_SiO2D [itab] - log_coolunit; - my_rates->LC30_MgO [itab] = LC30_MgO [itab] - log_coolunit; - my_rates->LC30_FeS [itab] = LC30_FeS [itab] - log_coolunit; - my_rates->LC30_Al2O3 [itab] = LC30_Al2O3 [itab] - log_coolunit; - my_rates->KC30_SiM [itab] = KC30_SiM [itab] - log_kunit; - my_rates->KC30_FeM [itab] = KC30_FeM [itab] - log_kunit; - my_rates->KC30_Mg2SiO4[itab] = KC30_Mg2SiO4[itab] - log_kunit; - my_rates->KC30_MgSiO3 [itab] = KC30_MgSiO3 [itab] - log_kunit; - my_rates->KC30_Fe3O4 [itab] = -20.0; - my_rates->KC30_AC [itab] = KC30_AC [itab] - log_kunit; - my_rates->KC30_SiO2D [itab] = KC30_SiO2D [itab] - log_kunit; - my_rates->KC30_MgO [itab] = KC30_MgO [itab] - log_kunit; - my_rates->KC30_FeS [itab] = KC30_FeS [itab] - log_kunit; - my_rates->KC30_Al2O3 [itab] = KC30_Al2O3 [itab] - log_kunit; - itab++; - } - } - } - - return SUCCESS; -} -#endif diff --git a/src/clib/calc_rates_dust_pop3_f13.c b/src/clib/calc_rates_dust_pop3_f13.c deleted file mode 100644 index ea621f9f..00000000 --- a/src/clib/calc_rates_dust_pop3_f13.c +++ /dev/null @@ -1,19873 +0,0 @@ -#ifdef GRACKLE_MD -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_pop3_f13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) -{ - double HF13_FeM[] = { - -42.717, -41.361, -40.015, -38.670, -37.327, -35.983, -34.640, -33.297, -31.953, -30.610, -29.267, - -42.670, -41.314, -39.968, -38.623, -37.279, -35.935, -34.592, -33.249, -31.905, -30.562, -29.219, - -42.622, -41.266, -39.920, -38.575, -37.231, -35.888, -34.545, -33.201, -31.858, -30.515, -29.171, - -42.575, -41.219, -39.873, -38.528, -37.184, -35.841, -34.497, -33.154, -31.811, -30.468, -29.124, - -42.528, -41.172, -39.826, -38.481, -37.137, -35.794, -34.451, -33.107, -31.764, -30.421, -29.078, - -42.481, -41.125, -39.780, -38.435, -37.091, -35.748, -34.404, -33.061, -31.718, -30.374, -29.031, - -42.435, -41.079, -39.734, -38.389, -37.045, -35.702, -34.358, -33.015, -31.672, -30.329, -28.985, - -42.390, -41.034, -39.689, -38.344, -37.000, -35.656, -34.313, -32.970, -31.627, -30.283, -28.940, - -42.345, -40.989, -39.644, -38.299, -36.955, -35.612, -34.269, -32.925, -31.582, -30.239, -28.895, - -42.301, -40.945, -39.600, -38.255, -36.911, -35.568, -34.225, -32.881, -31.538, -30.195, -28.852, - -42.258, -40.901, -39.557, -38.212, -36.868, -35.525, -34.182, -32.838, -31.495, -30.152, -28.808, - -42.215, -40.859, -39.514, -38.170, -36.826, -35.483, -34.139, -32.796, -31.453, -30.110, -28.766, - -42.174, -40.818, -39.473, -38.129, -36.785, -35.442, 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-9.679, -9.027, -8.375, -7.724, -7.072, - -13.551, -12.890, -12.236, -11.584, -10.932, -10.281, -9.629, -8.977, -8.325, -7.674, -7.022, - -13.501, -12.840, -12.186, -11.534, -10.882, -10.231, -9.579, -8.927, -8.275, -7.624, -6.972, - -13.451, -12.790, -12.136, -11.484, -10.832, -10.181, -9.529, -8.877, -8.225, -7.574, -6.922, - -13.401, -12.740, -12.086, -11.434, -10.782, -10.131, -9.479, -8.827, -8.175, -7.524, -6.872, - -13.351, -12.690, -12.036, -11.384, -10.732, -10.081, -9.429, -8.777, -8.125, -7.474, -6.822, - -13.301, -12.640, -11.986, -11.334, -10.682, -10.031, -9.379, -8.727, -8.075, -7.424, -6.772, - -13.251, -12.590, -11.936, -11.284, -10.632, -9.981, -9.329, -8.677, -8.025, -7.374, -6.722, - -13.201, -12.540, -11.886, -11.234, -10.582, -9.931, -9.279, -8.627, -7.975, -7.324, -6.672, - -13.151, -12.490, -11.836, -11.184, -10.532, -9.881, -9.229, -8.577, -7.925, -7.274, -6.622, - -13.101, -12.440, -11.786, -11.134, -10.482, -9.831, -9.179, -8.527, -7.875, -7.224, -6.572, - -13.051, -12.390, -11.736, -11.084, -10.432, -9.781, -9.129, -8.477, -7.825, -7.174, -6.522, - -13.001, -12.340, -11.686, -11.034, -10.382, -9.731, -9.079, -8.427, -7.775, -7.124, -6.472, - -12.951, -12.290, -11.636, -10.984, -10.332, -9.681, -9.029, -8.377, -7.725, -7.074, -6.422, - -12.901, -12.240, -11.586, -10.934, -10.282, -9.631, -8.979, -8.327, -7.675, -7.024, -6.372, - -12.851, -12.190, -11.536, -10.884, -10.232, -9.581, -8.929, -8.277, -7.625, -6.974, -6.322, - -12.801, -12.140, -11.486, -10.834, -10.182, -9.531, -8.879, -8.227, -7.575, -6.924, -6.272, - -12.751, -12.090, -11.436, -10.784, -10.132, -9.481, -8.829, -8.177, -7.525, -6.874, -6.222, - -12.701, -12.040, -11.386, -10.734, -10.082, -9.431, -8.779, -8.127, -7.475, -6.824, -6.172, - -12.651, -11.990, -11.336, -10.684, -10.032, -9.381, -8.729, -8.077, -7.425, -6.774, -6.122, - -12.601, -11.940, -11.286, -10.634, -9.982, -9.331, -8.679, -8.027, -7.375, -6.724, -6.072, - -12.551, -11.890, -11.236, -10.584, -9.932, -9.281, -8.629, -7.977, -7.325, -6.674, -6.022, - -12.501, -11.840, -11.186, -10.534, -9.882, -9.231, -8.579, -7.927, -7.275, -6.624, -5.972, - -12.451, -11.790, -11.136, -10.484, -9.832, -9.181, -8.529, -7.877, -7.225, -6.574, -5.922, - -12.401, -11.740, -11.086, -10.434, -9.782, -9.131, -8.479, -7.827, -7.175, -6.524, -5.872}; - - int ND, NT, NR; - double D0, T0, R0; - double dD, dT; - int iD, iT, iR, itab; - double log_kunit = log10(kunit); - double log_coolunit = log10(coolunit); - - ND = 20; - NT = 35; - NR = 11; - D0 = -26.000000; - T0 = 0.000000; - R0 = 0.000000; - dD = 1.000000; - dT = 0.100000; - - my_rates->F13_N = malloc(3 * sizeof(int)); - my_rates->F13_D = malloc(ND * sizeof(double)); - my_rates->F13_T = malloc(NT * sizeof(double)); - my_rates->F13_RSiM = malloc(NR * sizeof(double)); - my_rates->F13_RFeM = malloc(NR * sizeof(double)); - my_rates->F13_RMg2SiO4 = malloc(NR * sizeof(double)); - my_rates->F13_RMgSiO3 = malloc(NR * sizeof(double)); - my_rates->F13_RFe3O4 = malloc(NR * sizeof(double)); - my_rates->F13_RAC = malloc(NR * sizeof(double)); - my_rates->F13_RSiO2D = malloc(NR * sizeof(double)); - my_rates->F13_RMgO = malloc(NR * sizeof(double)); - my_rates->F13_RFeS = malloc(NR * sizeof(double)); - my_rates->F13_RAl2O3 = malloc(NR * sizeof(double)); - my_rates->HF13_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->HF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->OF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->LF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_SiM = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_FeM = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_Mg2SiO4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_MgSiO3 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_Fe3O4 = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_AC = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_SiO2D = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_MgO = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_FeS = malloc(ND * NT * NR * sizeof(double)); - my_rates->KF13_Al2O3 = malloc(ND * NT * NR * sizeof(double)); - - my_chemistry->F13_XC = 6.69235e-01; - my_chemistry->F13_XO = 3.30556e-01; - my_chemistry->F13_XMg = 1.86824e-04; - my_chemistry->F13_XAl = 1.97017e-07; - my_chemistry->F13_XSi = 1.30184e-05; - my_chemistry->F13_XS = 0.00000e+00; - my_chemistry->F13_XFe = 8.90341e-06; - - my_chemistry->F13_fC = 4.93693e-01; - my_chemistry->F13_fO = 3.30556e-01; - my_chemistry->F13_fMg = 1.86824e-04; - my_chemistry->F13_fAl = 1.97017e-07; - my_chemistry->F13_fSi = 1.30184e-05; - my_chemistry->F13_fS = 0.00000e+00; - my_chemistry->F13_fFe = 8.90341e-06; - - my_chemistry->F13_fSiM = 0.00000e+00; - my_chemistry->F13_fFeM = 6.31648e-26; - my_chemistry->F13_fMg2SiO4 = 2.06081e-16; - my_chemistry->F13_fMgSiO3 = 3.19262e-15; - my_chemistry->F13_fFe3O4 = 4.37192e-15; - my_chemistry->F13_fAC = 1.75542e-01; - my_chemistry->F13_fSiO2D = 1.92019e-16; - my_chemistry->F13_fMgO = 0.00000e+00; - my_chemistry->F13_fFeS = 0.00000e+00; - my_chemistry->F13_fAl2O3 = 6.23283e-17; - - my_rates->F13_dRSiM = 0.00000; - my_rates->F13_dRFeM = 2.01491; - my_rates->F13_dRMg2SiO4 = 1.24223; - my_rates->F13_dRMgSiO3 = 1.13871; - my_rates->F13_dRFe3O4 = 0.94491; - my_rates->F13_dRAC = 0.05812; - my_rates->F13_dRSiO2D = 1.11622; - my_rates->F13_dRMgO = 0.00000; - my_rates->F13_dRFeS = 0.00000; - my_rates->F13_dRAl2O3 = 0.97760; - - my_rates->F13_r0SiM = 0.00000e+00; - my_rates->F13_r0FeM = 4.02937e-08; - my_rates->F13_r0Mg2SiO4 = 4.03307e-08; - my_rates->F13_r0MgSiO3 = 4.03157e-08; - my_rates->F13_r0Fe3O4 = 4.03312e-08; - my_rates->F13_r0AC = 6.60867e-06; - my_rates->F13_r0SiO2D = 4.03146e-08; - my_rates->F13_r0MgO = 0.00000e+00; - my_rates->F13_r0FeS = 0.00000e+00; - my_rates->F13_r0Al2O3 = 4.03146e-08; - - my_rates->F13_a0SiM = 0.00000e+00; - my_rates->F13_a0FeM = 2.09914e-14; - my_rates->F13_a0Mg2SiO4 = 2.10273e-14; - my_rates->F13_a0MgSiO3 = 2.10088e-14; - my_rates->F13_a0Fe3O4 = 2.10280e-14; - my_rates->F13_a0AC = 6.90283e-10; - my_rates->F13_a0SiO2D = 2.10074e-14; - my_rates->F13_a0MgO = 0.00000e+00; - my_rates->F13_a0FeS = 0.00000e+00; - my_rates->F13_a0Al2O3 = 2.10074e-14; - - my_rates->F13_v0SiM = 0.00000e+00; - my_rates->F13_v0FeM = 2.98023e-22; - my_rates->F13_v0Mg2SiO4 = 2.98793e-22; - my_rates->F13_v0MgSiO3 = 2.98322e-22; - my_rates->F13_v0Fe3O4 = 2.98810e-22; - my_rates->F13_v0AC = 2.20312e-15; - my_rates->F13_v0SiO2D = 2.98286e-22; - my_rates->F13_v0MgO = 0.00000e+00; - my_rates->F13_v0FeS = 0.00000e+00; - my_rates->F13_v0Al2O3 = 2.98286e-22; - - my_rates->F13_Size = ND * NT * NR; - my_rates->F13_N[0] = ND; - my_rates->F13_N[1] = NT; - my_rates->F13_N[2] = NR; - my_rates->F13_dD = dD; - my_rates->F13_dT = dT; - for(iD = 0; iD < ND; iD++) - my_rates->F13_D[iD] = D0 + (double)iD * dD; - for(iT = 0; iT < NT; iT++) - my_rates->F13_T[iT] = T0 + (double)iT * dT; - for(iR = 0; iR < NR; iR++) { - my_rates->F13_RSiM [iR] = R0 + (double)iR * my_rates->F13_dRSiM ; - my_rates->F13_RFeM [iR] = R0 + (double)iR * my_rates->F13_dRFeM ; - my_rates->F13_RMg2SiO4[iR] = R0 + (double)iR * my_rates->F13_dRMg2SiO4; - my_rates->F13_RMgSiO3 [iR] = R0 + (double)iR * my_rates->F13_dRMgSiO3 ; - my_rates->F13_RFe3O4 [iR] = R0 + (double)iR * my_rates->F13_dRFe3O4 ; - my_rates->F13_RAC [iR] = R0 + (double)iR * my_rates->F13_dRAC ; - my_rates->F13_RSiO2D [iR] = R0 + (double)iR * my_rates->F13_dRSiO2D ; - my_rates->F13_RMgO [iR] = R0 + (double)iR * my_rates->F13_dRMgO ; - my_rates->F13_RFeS [iR] = R0 + (double)iR * my_rates->F13_dRFeS ; - my_rates->F13_RAl2O3 [iR] = R0 + (double)iR * my_rates->F13_dRAl2O3 ; - } - - itab = 0; - for(iD=0; iDHF13_SiM [itab] = -20.0; - my_rates->HF13_FeM [itab] = HF13_FeM [itab] - log_kunit; - my_rates->HF13_Mg2SiO4[itab] = HF13_Mg2SiO4[itab] - log_kunit; - my_rates->HF13_MgSiO3 [itab] = HF13_MgSiO3 [itab] - log_kunit; - my_rates->HF13_Fe3O4 [itab] = HF13_Fe3O4 [itab] - log_kunit; - my_rates->HF13_AC [itab] = HF13_AC [itab] - log_kunit; - my_rates->HF13_SiO2D [itab] = HF13_SiO2D [itab] - log_kunit; - my_rates->HF13_MgO [itab] = -20.0; - my_rates->HF13_FeS [itab] = -20.0; - my_rates->HF13_Al2O3 [itab] = HF13_Al2O3 [itab] - log_kunit; - my_rates->OF13_SiM [itab] = -20.0; - my_rates->OF13_FeM [itab] = OF13_FeM [itab]; - my_rates->OF13_Mg2SiO4[itab] = OF13_Mg2SiO4[itab]; - my_rates->OF13_MgSiO3 [itab] = OF13_MgSiO3 [itab]; - my_rates->OF13_Fe3O4 [itab] = OF13_Fe3O4 [itab]; - my_rates->OF13_AC [itab] = OF13_AC [itab]; - my_rates->OF13_SiO2D [itab] = OF13_SiO2D [itab]; - my_rates->OF13_MgO [itab] = -20.0; - my_rates->OF13_FeS [itab] = -20.0; - my_rates->OF13_Al2O3 [itab] = OF13_Al2O3 [itab]; - my_rates->LF13_SiM [itab] = -20.0; - my_rates->LF13_FeM [itab] = LF13_FeM [itab] - log_coolunit; - my_rates->LF13_Mg2SiO4[itab] = LF13_Mg2SiO4[itab] - log_coolunit; - my_rates->LF13_MgSiO3 [itab] = LF13_MgSiO3 [itab] - log_coolunit; - my_rates->LF13_Fe3O4 [itab] = LF13_Fe3O4 [itab] - log_coolunit; - my_rates->LF13_AC [itab] = LF13_AC [itab] - log_coolunit; - my_rates->LF13_SiO2D [itab] = LF13_SiO2D [itab] - log_coolunit; - my_rates->LF13_MgO [itab] = -20.0; - my_rates->LF13_FeS [itab] = -20.0; - my_rates->LF13_Al2O3 [itab] = LF13_Al2O3 [itab] - log_coolunit; - my_rates->KF13_SiM [itab] = -20.0; - my_rates->KF13_FeM [itab] = KF13_FeM [itab] - log_kunit; - my_rates->KF13_Mg2SiO4[itab] = KF13_Mg2SiO4[itab] - log_kunit; - my_rates->KF13_MgSiO3 [itab] = KF13_MgSiO3 [itab] - log_kunit; - my_rates->KF13_Fe3O4 [itab] = KF13_Fe3O4 [itab] - log_kunit; - my_rates->KF13_AC [itab] = KF13_AC [itab] - log_kunit; - my_rates->KF13_SiO2D [itab] = KF13_SiO2D [itab] - log_kunit; - my_rates->KF13_MgO [itab] = -20.0; - my_rates->KF13_FeS [itab] = -20.0; - my_rates->KF13_Al2O3 [itab] = KF13_Al2O3 [itab] - log_kunit; - itab++; - } - } - } - - return SUCCESS; -} -#endif diff --git a/src/clib/calc_rates_g.F b/src/clib/calc_rates_g.F index 0e080aeb..0f74cb7b 100644 --- a/src/clib/calc_rates_g.F +++ b/src/clib/calc_rates_g.F @@ -19,9 +19,9 @@ subroutine calc_rates_g( & k18a, k19a, k20a, k21a, k22a, k23a, & k50a, k51a, k52a, k53a, k54a, k55a, k56a, & k57a, k58a, - & ndratec, dtemstart, dtemend, h2dusta, + & ndratec, dtemstart, dtemend, h2dusta, & ncrna, ncrd1a, ncrd2a, ioutput - & ) + & , h2dustSa, h2dustCa, gasgr2a, gamma_isrf2a, grogra) c c COMPUTE MULTISPECIES RATE LOOKUP TABLE c @@ -159,6 +159,8 @@ subroutine calc_rates_g( & k13dda(nratec, 14), & h2dusta(nratec, ndratec), & ncrna(nratec), ncrd1a(nratec), ncrd2a(nratec) + & , h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + & , gasgr2a(nratec), gamma_isrf2a, grogra(nratec) integer ioutput c c Parameters @@ -173,6 +175,15 @@ subroutine calc_rates_g( & pi=pi_val, tiny_cgs = 1.0d-37, & dhuge = 1.0d+30, kb = kboltz) +c H2 formation rate on grain surfaces (Cazaux & Tielens 2002) + real*8 f_vel, vH_avr(nratec), S_H, bHP_aPC, epsilon_H2 + real*8 E_HC_Silicate, E_HP_Silicate, E_S_Silicate + & , E_HC_AmCarbon, E_HP_AmCarbon, E_S_AmCarbon + parameter (E_HC_Silicate = 200.d0, E_HP_Silicate = 650.d0 + & , E_S_Silicate = 3.d4 + & , E_HC_AmCarbon = 250.d0, E_HP_AmCarbon = 800.d0 + & , E_S_AmCarbon = 3.d4) ! Kelvin + c c Set various cutoff values in eV. c @@ -270,7 +281,23 @@ subroutine calc_rates_g( c of Hollenbach & McKee (1989). c Normalize to the HM89 dust to gas ratio. fgr = 0.009387d0 - grain_coef = 1.2d-31 * 1.0d3**(-0.5d0) / fgr +!!!! grain_coef = 1.2d-31 * 1.0d3**(-0.5d0) / fgr +!!!! !! gives heat treansfer rate per unit grain mass +c The rate depends on mass fraction and size distributino of grains. +c The heat transfer rate (Hollenbach & McKee 1989) is for MRN size +c distribution from 0.01 um to 0.25 um. +c The ISRF heating rate (Krumholz 2014) used here is for a uniform +c grain size distribution (a = 0.17 um), and optical depth (Omukai 2000) +c is for a MRN-like broken power-law. +c GC racalculate these rates for Omukai's dust model. + grain_coef = 2.57033e-32 * 1.0d3**(-0.5d0) / fgr +c + f_vel = 0.5d0 / sqrt(2.d0) + 0.0833333 / sqrt(4.d0) +c Hollenbach & McKee (1989) considered the contribution of other species +c than protons and charged grains, but we now consider only H2 and He +c and neglect charged grains (Schneidef et al. 2006). + +c c c Compute log spacing in temperature c @@ -329,6 +356,8 @@ subroutine calc_rates_g( c do j = 1, ndratec h2dusta(i,j) = tiny + h2dustSa(i,j) = tiny + h2dustCa(i,j) = tiny enddo c ncrna(i) = tiny @@ -566,6 +595,14 @@ subroutine calc_rates_g( k58a(i) = tiny endif c +c Grain growth rate +c later need to be multiplied by sqrt(molecular mass) +c + vH_avr(i) = sqrt( kb * ttt / 2.d0 / pi / mh ) + grogra(i) = 4.d0 * vH_avr(i) * mh / kunit +c The factor 4 because gas-phase molecules are accreted onto the entire +c surface area of grains. +c c H2 formation on dust grains. c Loop over dust temperature. c @@ -597,6 +634,35 @@ subroutine calc_rates_g( & (0.2d0 * ttt2) + & (8.0d-2 * ttt2**2.0d0)) / kunit #endif /* USE_OMUKAI_2000 */ + +c H2 formation rate on grain surfaces (Cazaux & Tielens 2002) +c For each grain species. +c sticking probability + S_H = ( 1.d0 + 0.4d0*( (ttt + d_ttt)/100.d0 )**0.5d0 + & + 0.2d0*(ttt/100.d0) + & + 0.08d0*(ttt/100.d0)**2.d0 )**(-1.d0) +c For silicate grains + bHP_aPC = 1.d0/4.d0 + & * ( 1.d0 + sqrt( (E_HC_Silicate - E_S_Silicate) + & / (E_HP_Silicate - E_S_Silicate) ) )**2.d0 + & * exp(-E_S_Silicate / d_ttt) + epsilon_H2 = (1.d0 + bHP_aPC)**(-1.d0) + h2dustSa(i,j) = 0.5d0 * 4.d0 * vH_avr(i) * S_H * epsilon_H2 + & * mh / kunit +c The factor 4 because H atoms are accreted onto the entire +c surface area of grains. +c +c For carbonaceons grains + bHP_aPC = 1.d0/4.d0 + & * ( 1.d0 + sqrt( (E_HC_AmCarbon - E_S_AmCarbon) + & / (E_HP_AmCarbon - E_S_AmCarbon) ) )**2.d0 + & * exp(-E_S_AmCarbon / d_ttt) + epsilon_H2 = (1.d0 + bHP_aPC)**(-1.d0) + h2dustCa(i,j) = 0.5d0 * 4.d0 * vH_avr(i) * S_H * epsilon_H2 + & * mh / kunit +c The factor 4 because H atoms are accreted onto the entire +c surface area of grains. + enddo c c H2 formation heating terms from Equation 23 of Omukai (2000). @@ -980,8 +1046,20 @@ subroutine calc_rates_g( c Energy transfer from gas to dust grains, following c equation 2.15 of Hollenbach & McKee (1989) c - gasgra(i) = grain_coef * (ttt**0.5d0) * - & (1.0d0 - (0.8d0 * exp(-75.0d0 / ttt))) / coolunit +!!!! gasgra(i) = grain_coef * (ttt**0.5d0) * +!!!! & (1.0d0 - (0.8d0 * exp(-75.0d0 / ttt))) / coolunit + gasgra(i) = grain_coef * f_vel * (ttt**0.5d0) / coolunit +c sigma_gr / mass_gr * f_vel * v_th * 2 kb +c sigma_gr and mass_gr are average cross-section and mass of a grain +c for Omukai (2000) dust model. +c +c Energy transfer rate from gas to dust grains per unit cross-section +c of grains, following equation 5 of Chiaki et al. (2015) +c + gasgr2a(i) = f_vel * vH_avr(i) * 2.d0 * kb + & * mh / coolunit +c Later multiplied by sigma_gr / mass_gr +c for arbitrary size distribution c c Electron recombination onto dust grains c Eqn. 9 from Wolfire et al. (1995) @@ -1015,7 +1093,17 @@ subroutine calc_rates_g( c Eqn. B15 of Krumholz (2014) c Don't normalize by coolunit since tdust calculation is done in CGS. c - gamma_isrfa = 3.9d-24 / mh / fgr +!!!! gamma_isrfa = 3.9d-24 / mh / fgr +c For uniform grain size (Goldsmith 2001; Krumholz 2014) + gamma_isrfa = 8.60892e-24 / (2.d0 * mh) / fgr +c F_isrf sigma_gr / mass_gr +c For MRN-like broken power low size distribution (Omukai 2000) +c The factor 2 to cancel out the molecular mass of H2. +c + gamma_isrf2a = 5.3d-3 +c MW interstellar radiation field (Goldsmith 2001) +c Later multiplied by total grain cross-section per unit dust mass +c for arbitrary size distribution c c Write out cooling rate data c diff --git a/src/clib/calc_rates_md.c b/src/clib/calc_rates_metal.c similarity index 87% rename from src/clib/calc_rates_md.c rename to src/clib/calc_rates_metal.c index 9efa34bb..b0b14d22 100644 --- a/src/clib/calc_rates_md.c +++ b/src/clib/calc_rates_metal.c @@ -1,4 +1,3 @@ -#ifdef GRACKLE_MD #include #include #include @@ -27,14 +26,11 @@ int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_r int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); int calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); -int calc_rates_dust_local(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_pop3_c30(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_pop3_f13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_md(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units) +int calc_rates_metal(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units) { //-------125: HDII + HI -> HII + HDI @@ -453,9 +449,6 @@ int calc_rates_md(chemistry_data *my_chemistry, ifunc = calc_coolrate_OH (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_H2O(my_chemistry, my_rates, coolunit); ifunc = calc_opacity_prim(my_chemistry, my_rates); - ifunc = calc_rates_dust_local(my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_pop3_c30(my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_pop3_f13(my_chemistry, my_rates, kunit, coolunit); return SUCCESS; } @@ -2091,217 +2084,3 @@ int calc_opacity_prim (chemistry_data *my_chemistry, chemistry_data_storage *my return SUCCESS; } - - -int calc_rates_dust_local(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit) -{ - - my_chemistry->loc_XC = 1.69793e-01; - my_chemistry->loc_XO = 4.15646e-01; - my_chemistry->loc_XMg = 3.19126e-02; - my_chemistry->loc_XAl = 2.85361e-03; - my_chemistry->loc_XSi = 3.50363e-02; - my_chemistry->loc_XS = 2.06909e-02; - my_chemistry->loc_XFe = 6.15987e-02; - - my_chemistry->loc_fC = 4.75421e-02; - my_chemistry->loc_fO = 2.24449e-01; - my_chemistry->loc_fMg = 1.00000e-10; - my_chemistry->loc_fAl = 2.85361e-03; - my_chemistry->loc_fSi = 3.50363e-03; - my_chemistry->loc_fS = 1.00000e-10; - my_chemistry->loc_fFe = 1.00000e-10; - - my_chemistry->loc_fSiM = 1.0e-10; - my_chemistry->loc_fFeM = 1.0e-10; - my_chemistry->loc_fMg2SiO4 = 1.0e-10; - my_chemistry->loc_fMgSiO3 = 1.0e-10; - my_chemistry->loc_fFe3O4 = 1.0e-10; - my_chemistry->loc_fAC = 1.0e-10; - my_chemistry->loc_fSiO2D = 1.0e-10; - my_chemistry->loc_fMgO = 1.0e-10; - my_chemistry->loc_fFeS = 1.0e-10; - my_chemistry->loc_fAl2O3 = 1.0e-10; - - int ND = 20, NT = 35; - double D0 =-26.0, T0 = 0.0; - double dD = 1.0, dT = 0.1; - double Tgr[35][20] = - {{ 0.072, 0.126, 0.218, 0.367, 0.587, 0.833, 0.969, 0.997, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000}, - { 0.079, 0.138, 0.240, 0.407, 0.663, 0.977, 1.155, 1.244, 1.257, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259, 1.259}, - { 0.086, 0.151, 0.263, 0.450, 0.743, 1.029, 1.379, 1.550, 1.581, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585, 1.585}, - { 0.094, 0.165, 0.289, 0.497, 0.830, 1.157, 1.617, 1.913, 1.986, 1.994, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995, 1.995}, - { 0.102, 0.181, 0.316, 0.547, 0.923, 1.291, 1.864, 2.315, 2.484, 2.509, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512, 2.512}, - { 0.112, 0.197, 0.347, 0.602, 1.000, 1.431, 2.087, 2.757, 3.081, 3.153, 3.161, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162, 3.162}, - { 0.122, 0.216, 0.379, 0.661, 1.000, 1.578, 2.338, 3.158, 3.776, 3.955, 3.978, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981, 3.981}, - { 0.133, 0.236, 0.415, 0.725, 1.083, 1.733, 2.596, 3.593, 4.496, 4.928, 5.002, 5.011, 5.012, 5.012, 5.012, 5.012, 5.012, 5.012, 5.012, 5.012}, - { 0.145, 0.257, 0.454, 0.795, 1.180, 1.896, 2.864, 4.000, 5.214, 6.051, 6.278, 6.306, 6.309, 6.310, 6.310, 6.310, 6.310, 6.310, 6.310, 6.310}, - { 0.159, 0.281, 0.496, 0.871, 1.283, 2.028, 3.051, 4.379, 5.944, 7.276, 7.842, 7.932, 7.942, 7.943, 7.943, 7.943, 7.943, 7.943, 7.943, 7.943}, - { 0.173, 0.307, 0.542, 0.953, 1.393, 2.202, 3.317, 4.802, 6.616, 8.515, 9.685, 9.963, 9.996, 10.000, 10.000, 10.000, 10.000, 10.000, 10.000, 10.000}, - { 0.189, 0.334, 0.592, 1.000, 1.510, 2.386, 3.595, 5.170, 7.276, 9.719, 11.722, 12.464, 12.576, 12.588, 12.589, 12.589, 12.589, 12.589, 12.589, 12.589}, - { 0.205, 0.364, 0.645, 1.000, 1.634, 2.580, 3.885, 5.595, 7.963, 10.876, 13.797, 15.442, 15.802, 15.844, 15.848, 15.849, 15.849, 15.849, 15.849, 15.849}, - { 0.223, 0.396, 0.702, 1.068, 1.764, 2.782, 4.090, 6.000, 8.604, 11.988, 15.783, 18.761, 19.788, 19.935, 19.951, 19.952, 19.953, 19.953, 19.953, 19.953}, - { 0.242, 0.430, 0.762, 1.151, 1.899, 2.990, 4.374, 6.412, 9.244, 13.030, 17.641, 22.141, 24.560, 25.056, 25.112, 25.118, 25.119, 25.119, 25.119, 25.119}, - { 0.262, 0.465, 0.824, 1.235, 2.000, 3.096, 4.662, 6.843, 9.904, 14.055, 19.377, 25.349, 29.893, 31.388, 31.598, 31.620, 31.623, 31.623, 31.623, 31.623}, - { 0.282, 0.501, 0.888, 1.320, 2.127, 3.289, 4.951, 7.223, 10.516, 15.037, 21.009, 28.276, 35.260, 38.966, 39.716, 39.801, 39.810, 39.811, 39.811, 39.811}, - { 0.302, 0.537, 0.953, 1.405, 2.259, 3.483, 5.165, 7.637, 11.119, 16.000, 22.558, 30.939, 40.260, 47.457, 49.767, 50.082, 50.115, 50.118, 50.119, 50.119}, - { 0.323, 0.574, 1.000, 1.491, 2.391, 3.676, 5.437, 8.009, 11.731, 16.911, 24.013, 33.361, 44.812, 56.218, 61.915, 62.966, 63.083, 63.094, 63.096, 63.096}, - { 0.344, 0.611, 1.000, 1.577, 2.524, 3.870, 5.709, 8.406, 12.304, 17.794, 25.415, 35.630, 48.997, 64.704, 75.940, 79.002, 79.389, 79.428, 79.432, 79.433}, - { 0.366, 0.650, 1.000, 1.665, 2.658, 4.000, 5.985, 8.807, 12.902, 18.661, 26.772, 37.784, 52.932, 72.696, 91.044, 98.640, 99.855, 99.985, 99.999, 100.000}, - { 0.388, 0.690, 1.055, 1.755, 2.797, 4.161, 6.208, 9.176, 13.468, 19.528, 28.085, 39.873, 56.709, 80.211, 106.155, 121.867, 125.426, 125.845, 125.888, 125.892}, - { 0.412, 0.732, 1.113, 1.849, 2.941, 4.354, 6.487, 9.587, 14.049, 20.407, 29.410, 41.945, 60.418, 87.366, 120.601, 147.803, 157.041, 158.338, 158.474, 158.488}, - { 0.437, 0.777, 1.174, 1.948, 3.000, 4.556, 6.782, 10.000, 14.672, 21.309, 30.753, 44.042, 64.140, 94.313, 134.299, 173.705, 195.023, 199.031, 199.480, 199.522}, - { 0.464, 0.826, 1.240, 2.012, 3.141, 4.771, 7.049, 10.433, 15.297, 22.250, 32.122, 46.211, 67.948, 101.202, 147.504, 200.504, 239.735, 249.815, 251.048, 251.175}, - { 0.494, 0.879, 1.310, 2.120, 3.298, 5.000, 7.372, 10.911, 15.987, 23.240, 33.565, 48.485, 71.910, 108.173, 160.565, 227.416, 290.417, 312.708, 315.861, 316.191}, - { 0.527, 0.937, 1.387, 2.238, 3.469, 5.176, 7.722, 11.389, 16.690, 24.291, 35.080, 50.907, 76.095, 115.361, 171.127, 254.775, 345.992, 389.505, 397.176, 398.013}, - { 0.563, 1.000, 1.471, 2.367, 3.655, 5.434, 8.061, 11.937, 17.449, 25.413, 36.707, 53.512, 80.551, 122.887, 184.583, 283.095, 404.372, 481.356, 498.881, 500.953}, - { 0.603, 1.000, 1.562, 2.507, 3.857, 5.714, 8.462, 12.492, 18.268, 26.615, 38.444, 56.336, 85.333, 130.869, 198.886, 312.873, 465.702, 593.498, 626.558, 630.509}, - { 0.647, 1.000, 1.662, 2.660, 4.000, 6.000, 8.902, 13.097, 19.154, 27.905, 40.320, 59.404, 90.489, 139.414, 214.319, 344.570, 527.695, 743.898, 788.561, 793.743}, - { 0.696, 1.064, 1.772, 2.827, 4.209, 6.293, 9.335, 13.776, 20.110, 29.268, 42.351, 62.750, 96.061, 146.280, 231.142, 377.073, 619.797, 922.912, 990.984, 999.082}, - { 0.750, 1.138, 1.892, 3.000, 4.451, 6.643, 9.843, 14.475, 21.140, 30.747, 44.554, 66.408, 102.083, 155.971, 249.610, 413.599, 716.430, 1143.298, 1244.847, 1257.483}, - { 0.810, 1.219, 2.000, 3.099, 4.715, 7.000, 10.355, 15.230, 22.248, 32.316, 46.948, 70.392, 108.597, 166.577, 269.983, 452.597, 921.297, 1408.099, 1561.482, 1582.461}, - { 0.876, 1.307, 2.117, 3.295, 5.000, 7.380, 10.941, 16.041, 23.436, 34.000, 49.550, 74.731, 115.638, 178.225, 292.521, 493.838, 1097.131, 1711.931, 1947.577, 3000.000}, - { 0.949, 1.403, 2.264, 3.508, 5.233, 7.814, 11.535, 16.933, 24.707, 35.811, 52.377, 79.450, 123.254, 191.049, 317.457, 537.320, 1298.021, 2042.696, 2021.782, 0.000}}; - double Hgr[35][20] = - {{ -19.827, -18.828, -17.828, -16.829, -15.831, -14.832, -13.833, -12.833, -11.833, -10.833, -9.833, -8.833, -7.833, -6.833, -5.833, -4.833, -3.833, -2.833, -1.833, -0.833}, - { -19.779, -18.780, -17.781, -16.782, -15.783, -14.785, -13.786, -12.786, -11.786, -10.786, -9.786, -8.786, -7.786, -6.786, -5.786, -4.786, -3.786, -2.786, -1.786, -0.786}, - { -19.732, -18.732, -17.733, -16.734, -15.736, -14.737, -13.739, -12.740, -11.740, -10.740, -9.740, -8.740, -7.740, -6.740, -5.740, -4.740, -3.740, -2.740, -1.740, -0.740}, - { -19.685, -18.685, -17.686, -16.687, -15.689, -14.690, -13.692, -12.693, -11.694, -10.694, -9.694, -8.694, -7.694, -6.694, -5.694, -4.694, -3.694, -2.694, -1.694, -0.694}, - { -19.638, -18.638, -17.639, -16.640, -15.642, -14.643, -13.646, -12.647, -11.648, -10.648, -9.648, -8.648, -7.648, -6.648, -5.648, -4.648, -3.648, -2.648, -1.648, -0.648}, - { -19.592, -18.592, -17.593, -16.594, -15.595, -14.597, -13.599, -12.602, -11.603, -10.603, -9.603, -8.603, -7.603, -6.603, -5.603, -4.603, -3.603, -2.603, -1.603, -0.603}, - { -19.546, -18.546, -17.547, -16.548, -15.549, -14.551, -13.554, -12.556, -11.558, -10.558, -9.558, -8.558, -7.558, -6.558, -5.558, -4.558, -3.558, -2.558, -1.558, -0.558}, - { -19.501, -18.501, -17.501, -16.503, -15.504, -14.506, -13.508, -12.511, -11.513, -10.514, -9.514, -8.514, -7.514, -6.514, -5.514, -4.514, -3.514, -2.514, -1.514, -0.514}, - { -19.456, -18.456, -17.457, -16.458, -15.459, -14.461, -13.463, -12.466, -11.469, -10.471, -9.471, -8.471, -7.471, -6.471, -5.471, -4.471, -3.471, -2.471, -1.471, -0.471}, - { -19.412, -18.412, -17.413, -16.414, -15.415, -14.417, -13.419, -12.422, -11.425, -10.428, -9.429, -8.429, -7.429, -6.429, -5.429, -4.429, -3.429, -2.429, -1.429, -0.429}, - { -19.369, -18.369, -17.370, -16.371, -15.372, -14.373, -13.376, -12.379, -11.382, -10.385, -9.387, -8.388, -7.388, -6.388, -5.388, -4.388, -3.388, -2.388, -1.388, -0.388}, - { -19.327, -18.327, -17.328, -16.328, -15.329, -14.331, -13.333, -12.336, -11.340, -10.343, -9.346, -8.347, -7.348, -6.348, -5.348, -4.348, -3.348, -2.348, -1.348, -0.348}, - { -19.286, -18.286, -17.287, -16.287, -15.288, -14.290, -13.292, -12.295, -11.298, -10.302, -9.306, -8.308, -7.309, -6.309, -5.309, -4.309, -3.309, -2.309, -1.309, -0.309}, - { -19.246, -18.246, -17.247, -16.247, -15.248, -14.250, -13.252, -12.255, -11.258, -10.262, -9.267, -8.270, -7.271, -6.271, -5.271, -4.271, -3.271, -2.271, -1.271, -0.271}, - { -19.208, -18.208, -17.209, -16.209, -15.210, -14.212, -13.213, -12.216, -11.219, -10.223, -9.228, -8.233, -7.235, -6.235, -5.235, -4.235, -3.235, -2.235, -1.235, -0.235}, - { -19.172, -18.172, -17.172, -16.173, -15.174, -14.175, -13.177, -12.179, -11.182, -10.186, -9.191, -8.196, -7.200, -6.201, -5.202, -4.202, -3.202, -2.202, -1.202, -0.202}, - { -19.138, -18.138, -17.138, -16.139, -15.140, -14.141, -13.142, -12.144, -11.147, -10.151, -9.156, -8.162, -7.167, -6.169, -5.170, -4.170, -3.170, -2.170, -1.170, -0.170}, - { -19.106, -18.106, -17.107, -16.107, -15.108, -14.109, -13.110, -12.112, -11.115, -10.119, -9.123, -8.129, -7.135, -6.141, -5.143, -4.144, -3.144, -2.144, -1.144, -0.144}, - { -19.078, -18.078, -17.078, -16.079, -15.080, -14.080, -13.082, -12.083, -11.086, -10.089, -9.094, -8.099, -7.106, -6.127, -5.164, -4.175, -3.176, -2.176, -1.176, -0.176}, - { -19.054, -18.054, -17.054, -16.054, -15.055, -14.056, -13.057, -12.059, -11.061, -10.064, -9.068, -8.073, -7.082, -6.167, -5.420, -4.517, -3.530, -2.531, -1.532, -0.532}, - { -19.034, -18.034, -17.035, -16.035, -15.035, -14.036, -13.037, -12.038, -11.040, -10.043, -9.047, -8.052, -7.065, -6.303, -5.906, -5.153, -4.190, -3.194, -2.195, -1.195}, - { -19.021, -18.021, -17.021, -16.021, -15.022, -14.022, -13.023, -12.024, -11.026, -10.028, -9.032, -8.036, -7.059, -6.514, -6.354, -5.741, -4.816, -3.825, -2.826, -1.826}, - { -19.015, -18.015, -17.015, -16.015, -15.015, -14.016, -13.017, -12.018, -11.019, -10.021, -9.024, -8.028, -7.070, -6.749, -6.700, -6.197, -5.328, -4.345, -3.347, -2.347}, - { -19.017, -18.017, -17.017, -16.018, -15.018, -14.018, -13.019, -12.020, -11.021, -10.023, -9.025, -8.029, -7.106, -6.982, -6.970, -6.524, -5.732, -4.767, -3.770, -2.771}, - { -19.031, -18.031, -17.031, -16.031, -15.031, -14.032, -13.032, -12.033, -11.034, -10.035, -9.037, -8.040, -7.175, -7.205, -7.195, -6.784, -6.055, -5.111, -4.118, -3.118}, - { -19.056, -18.056, -17.056, -16.057, -15.057, -14.057, -13.057, -12.058, -11.059, -10.060, -9.061, -8.065, -7.284, -7.423, -7.394, -6.997, -6.314, -5.396, -4.407, -3.408}, - { -19.096, -18.096, -17.096, -16.096, -15.096, -14.096, -13.096, -12.097, -11.097, -10.098, -9.099, -8.105, -7.437, -7.640, -7.554, -7.185, -6.529, -5.637, -4.654, -3.656}, - { -19.150, -18.150, -17.150, -16.150, -15.150, -14.150, -13.150, -12.151, -11.151, -10.152, -9.152, -8.161, -7.632, -7.860, -7.742, -7.362, -6.714, -5.847, -4.871, -3.874}, - { -19.218, -18.218, -17.218, -16.219, -15.219, -14.219, -13.219, -12.219, -11.219, -10.220, -9.220, -8.237, -7.862, -8.085, -7.934, -7.535, -6.883, -6.038, -5.069, -4.072}, - { -19.301, -18.301, -17.301, -16.302, -15.302, -14.302, -13.302, -12.302, -11.302, -10.302, -9.303, -8.334, -8.120, -8.317, -8.132, -7.710, -7.043, -6.228, -5.254, -4.257}, - { -19.397, -18.397, -17.397, -16.397, -15.397, -14.398, -13.398, -12.398, -11.398, -10.398, -9.399, -8.456, -8.398, -8.520, -8.337, -7.884, -7.227, -6.404, -5.430, -4.433}, - { -19.505, -18.505, -17.505, -16.505, -15.505, -14.505, -13.505, -12.505, -11.505, -10.505, -9.506, -8.611, -8.688, -8.764, -8.546, -8.065, -7.402, -6.576, -5.600, -4.603}, - { -19.621, -18.621, -17.621, -16.621, -15.621, -14.621, -13.621, -12.621, -11.622, -10.622, -9.623, -8.804, -8.985, -9.012, -8.760, -8.248, -7.618, -6.743, -5.767, -4.769}, - { -19.746, -18.746, -17.746, -16.746, -15.746, -14.746, -13.746, -12.746, -11.746, -10.746, -9.748, -9.039, -9.285, -9.263, -8.977, -8.431, -7.797, -6.906, -5.929, -4.992}, - { -19.876, -18.876, -17.876, -16.876, -15.876, -14.876, -13.876, -12.876, -11.876, -10.876, -9.882, -9.316, -9.585, -9.516, -9.194, -8.614, -7.971, -7.065, -6.063, -100.000}}; - double Ogr[35][20] = - {{ -28.895, -27.895, -26.895, -25.895, -24.895, -23.895, -22.895, -21.895, -20.895, -19.895, -18.895, -17.895, -16.895, -15.895, -14.895, -13.895, -12.895, -11.895, -10.895, -9.895}, - { -28.895, -27.895, -26.895, -25.895, -24.895, -23.895, -22.617, -21.601, -20.599, -19.599, -18.599, -17.599, -16.599, -15.599, -14.599, -13.599, -12.599, -11.599, -10.599, -9.599}, - { -28.895, -27.895, -26.895, -25.895, -24.895, -23.640, -22.579, -21.552, -20.547, -19.546, -18.546, -17.546, -16.546, -15.546, -14.546, -13.546, -12.546, -11.546, -10.546, -9.546}, - { -28.895, -27.895, -26.895, -25.895, -24.895, -23.616, -22.541, -21.499, -20.489, -19.488, -18.488, -17.488, -16.488, -15.488, -14.488, -13.488, -12.488, -11.488, -10.488, -9.488}, - { -28.895, -27.895, -26.895, -25.895, -24.895, -23.593, -22.506, -21.399, -20.375, -19.372, -18.371, -17.371, -16.371, -15.371, -14.371, -13.371, -12.371, -11.371, -10.371, -9.371}, - { -28.895, -27.895, -26.895, -25.895, -24.895, -23.570, -22.432, -21.339, -20.229, -19.218, -18.217, -17.217, -16.217, -15.217, -14.217, -13.217, -12.217, -11.217, -10.217, -9.217}, - { -28.895, -27.895, -26.895, -25.895, -24.895, -23.547, -22.395, -21.217, -20.132, -19.110, -18.107, -17.107, -16.107, -15.106, -14.106, -13.106, -12.106, -11.106, -10.106, -9.106}, - { -28.895, -27.895, -26.895, -25.895, -24.630, -23.524, -22.360, -21.155, -19.984, -18.931, -17.892, -16.891, -15.891, -14.891, -13.891, -12.891, -11.891, -10.891, -9.891, -8.891}, - { -28.895, -27.895, -26.895, -25.895, -24.612, -23.502, -22.326, -21.104, -19.864, -18.749, -17.724, -16.721, -15.720, -14.720, -13.720, -12.720, -11.720, -10.720, -9.720, -8.720}, - { -28.895, -27.895, -26.895, -25.895, -24.595, -23.442, -22.234, -20.999, -19.781, -18.609, -17.556, -16.549, -15.548, -14.548, -13.548, -12.548, -11.548, -10.548, -9.548, -8.548}, - { -28.895, -27.895, -26.895, -25.895, -24.576, -23.415, -22.194, -20.946, -19.688, -18.485, -17.382, -16.361, -15.359, -14.359, -13.359, -12.359, -11.359, -10.359, -9.359, -8.359}, - { -28.895, -27.895, -26.895, -25.895, -24.558, -23.388, -22.155, -20.870, -19.609, -18.379, -17.224, -16.171, -15.164, -14.163, -13.163, -12.163, -11.163, -10.163, -9.163, -8.163}, - { -28.895, -27.895, -26.895, -25.895, -24.539, -23.362, -22.118, -20.819, -19.546, -18.288, -17.085, -15.984, -14.965, -13.963, -12.963, -11.963, -10.963, -9.963, -8.963, -7.963}, - { -28.895, -27.895, -26.895, -25.632, -24.520, -23.336, -22.040, -20.755, -19.478, -18.207, -16.966, -15.811, -14.763, -13.756, -12.756, -11.756, -10.756, -9.756, -8.756, -7.756}, - { -28.895, -27.895, -26.895, -25.617, -24.501, -23.311, -22.000, -20.709, -19.416, -18.131, -16.866, -15.660, -14.567, -13.548, -12.546, -11.546, -10.546, -9.546, -8.546, -7.546}, - { -28.895, -27.895, -26.895, -25.603, -24.446, -23.227, -21.963, -20.666, -19.366, -18.066, -16.780, -15.538, -14.384, -13.336, -12.329, -11.329, -10.329, -9.329, -8.329, -7.329}, - { -28.895, -27.895, -26.895, -25.588, -24.426, -23.198, -21.928, -20.614, -19.313, -18.006, -16.707, -15.435, -14.223, -13.128, -12.110, -11.108, -10.108, -9.108, -8.108, -7.108}, - { -28.895, -27.895, -26.895, -25.574, -24.407, -23.170, -21.871, -20.575, -19.264, -17.955, -16.644, -15.350, -14.097, -12.951, -11.912, -10.907, -9.906, -8.906, -7.906, -6.906}, - { -28.895, -27.895, -26.895, -25.561, -24.388, -23.144, -21.837, -20.530, -19.223, -17.905, -16.587, -15.277, -14.000, -12.819, -11.752, -10.741, -9.739, -8.739, -7.739, -6.739}, - { -28.895, -27.895, -26.895, -25.547, -24.370, -23.120, -21.806, -20.494, -19.181, -17.859, -16.535, -15.213, -13.925, -12.723, -11.626, -10.604, -9.601, -8.601, -7.601, -6.601}, - { -28.895, -27.895, -26.895, -25.534, -24.352, -23.104, -21.777, -20.461, -19.144, -17.815, -16.488, -15.157, -13.864, -12.651, -11.527, -10.484, -9.478, -8.477, -7.477, -6.477}, - { -28.895, -27.895, -26.635, -25.521, -24.334, -23.030, -21.732, -20.422, -19.104, -17.774, -16.442, -15.106, -13.813, -12.595, -11.446, -10.377, -9.363, -8.361, -7.361, -6.361}, - { -28.895, -27.895, -26.624, -25.508, -24.317, -23.003, -21.702, -20.389, -19.066, -17.734, -16.398, -15.059, -13.768, -12.549, -11.382, -10.285, -9.258, -8.255, -7.255, -6.255}, - { -28.895, -27.895, -26.613, -25.494, -24.242, -22.976, -21.672, -20.359, -19.031, -17.695, -16.356, -15.015, -13.729, -12.508, -11.330, -10.300, -9.259, -8.253, -7.169, -6.169}, - { -28.895, -27.895, -26.602, -25.444, -24.220, -22.949, -21.631, -20.318, -18.992, -17.656, -16.313, -14.974, -13.692, -12.471, -11.286, -10.251, -9.207, -8.200, -7.199, -6.199}, - { -28.895, -27.895, -26.590, -25.427, -24.196, -22.892, -21.599, -20.285, -18.956, -17.617, -16.271, -14.933, -13.658, -12.437, -11.249, -10.218, -9.179, -8.173, -7.173, -6.172}, - { -28.895, -27.895, -26.577, -25.410, -24.172, -22.869, -21.567, -20.246, -18.916, -17.577, -16.228, -14.894, -13.625, -12.404, -11.305, -10.196, -9.167, -8.226, -7.225, -6.225}, - { -28.895, -27.895, -26.564, -25.391, -24.147, -22.838, -21.525, -20.211, -18.875, -17.535, -16.185, -14.855, -13.593, -12.373, -11.277, -10.182, -9.224, -8.216, -7.212, -6.212}, - { -28.895, -27.895, -26.550, -25.372, -24.121, -22.805, -21.489, -20.169, -18.833, -17.493, -16.140, -14.817, -13.561, -12.342, -11.253, -10.173, -9.219, -8.785, -7.810, -6.813}, - { -28.895, -27.895, -26.535, -25.352, -24.104, -22.755, -21.454, -20.127, -18.790, -17.449, -16.096, -14.780, -13.530, -12.312, -11.232, -10.168, -9.205, -9.076, -8.119, -7.124}, - { -28.895, -27.633, -26.519, -25.331, -24.023, -22.722, -21.409, -20.087, -18.747, -17.403, -16.050, -14.743, -13.498, -12.374, -11.215, -10.226, -9.805, -9.239, -8.295, -7.301}, - { -28.895, -27.620, -26.502, -25.242, -23.990, -22.686, -21.370, -20.042, -18.702, -17.356, -16.005, -14.707, -13.467, -12.344, -11.200, -10.224, -9.872, -9.405, -8.468, -7.475}, - { -28.895, -27.605, -26.446, -25.227, -23.956, -22.651, -21.324, -19.996, -18.656, -17.307, -15.960, -14.671, -13.435, -12.316, -11.188, -10.220, -10.238, -9.549, -8.607, -7.614}, - { -28.895, -27.590, -26.428, -25.197, -23.892, -22.598, -21.283, -19.949, -18.609, -17.258, -15.916, -14.635, -13.403, -12.290, -11.179, -10.213, -10.374, -9.648, -8.755, -9.559}, - { -28.895, -27.575, -26.406, -25.167, -23.862, -22.559, -21.236, -19.904, -18.562, -17.208, -15.872, -14.600, -13.371, -12.266, -11.172, -10.202, -10.497, -9.697, -9.139, -100.000}}; - double Lgr[35][20] = - {{ -37.112, -35.138, -33.187, -31.279, -29.464, -27.857, -26.594, -25.546, -24.540, -23.540, -22.540, -21.540, -20.540, -19.540, -18.540, -17.540, -16.540, -15.540, -14.540, -13.540}, - { -36.958, -34.980, -33.022, -31.100, -29.254, -27.580, -26.011, -24.866, -23.845, -22.843, -21.843, -20.843, -19.843, -18.843, -17.843, -16.843, -15.843, -14.843, -13.843, -12.843}, - { -36.804, -34.823, -32.859, -30.925, -29.055, -27.235, -25.665, -24.435, -23.395, -22.391, -21.391, -20.391, -19.391, -18.391, -17.391, -16.391, -15.391, -14.391, -13.391, -12.391}, - { -36.651, -34.667, -32.698, -30.754, -28.863, -27.007, -25.352, -24.016, -22.942, -21.934, -20.933, -19.933, -18.933, -17.933, -16.933, -15.933, -14.933, -13.933, -12.933, -11.933}, - { -36.498, -34.512, -32.538, -30.587, -28.679, -26.793, -25.068, -23.585, -22.439, -21.418, -20.416, -19.416, -18.416, -17.416, -16.416, -15.416, -14.416, -13.416, -12.416, -11.416}, - { -36.346, -34.358, -32.380, -30.422, -28.540, -26.592, -24.798, -23.222, -21.919, -20.868, -19.862, -18.861, -17.861, -16.861, -15.861, -14.861, -13.861, -12.861, -11.861, -10.861}, - { -36.193, -34.204, -32.223, -30.259, -28.540, -26.399, -24.564, -22.864, -21.468, -20.365, -19.352, -18.351, -17.351, -16.351, -15.351, -14.351, -13.351, -12.351, -11.351, -10.351}, - { -36.042, -34.051, -32.067, -30.098, -28.136, -26.214, -24.347, -22.578, -21.017, -19.805, -18.740, -17.736, -16.735, -15.735, -14.735, -13.735, -12.735, -11.735, -10.735, -9.735}, - { -35.890, -33.898, -31.912, -29.938, -27.970, -26.035, -24.143, -22.340, -20.640, -19.267, -18.177, -17.166, -16.165, -15.165, -14.165, -13.165, -12.165, -11.165, -10.165, -9.165}, - { -35.739, -33.746, -31.758, -29.780, -27.806, -25.858, -23.940, -22.078, -20.329, -18.805, -17.623, -16.595, -15.593, -14.592, -13.592, -12.592, -11.592, -10.592, -9.592, -8.592}, - { -35.588, -33.594, -31.604, -29.624, -27.645, -25.688, -23.755, -21.864, -20.051, -18.409, -17.082, -16.012, -15.004, -14.003, -13.003, -12.003, -11.003, -10.003, -9.003, -8.003}, - { -35.437, -33.443, -31.452, -29.540, -27.486, -25.522, -23.577, -21.660, -19.805, -18.073, -16.593, -15.432, -14.410, -13.408, -12.407, -11.407, -10.407, -9.407, -8.407, -7.407}, - { -35.289, -33.293, -31.301, -29.540, -27.330, -25.360, -23.405, -21.472, -19.586, -17.786, -16.171, -14.874, -13.815, -12.808, -11.808, -10.808, -9.807, -8.807, -7.807, -6.807}, - { -35.143, -33.147, -31.154, -29.162, -27.178, -25.203, -23.238, -21.287, -19.383, -17.537, -15.818, -14.362, -13.221, -12.202, -11.200, -10.200, -9.200, -8.200, -7.200, -6.200}, - { -35.002, -33.005, -31.011, -29.018, -27.032, -25.053, -23.081, -21.126, -19.197, -17.315, -15.524, -13.924, -12.650, -11.597, -10.591, -9.590, -8.590, -7.590, -6.590, -5.590}, - { -34.867, -32.870, -30.875, -28.881, -26.886, -24.908, -22.933, -20.970, -19.027, -17.119, -15.276, -13.566, -12.126, -10.993, -9.975, -8.973, -7.973, -6.973, -5.973, -4.973}, - { -34.739, -32.742, -30.746, -28.751, -26.760, -24.774, -22.794, -20.823, -18.869, -16.942, -15.062, -13.274, -11.678, -10.409, -9.358, -8.353, -7.352, -6.352, -5.352, -4.352}, - { -34.618, -32.620, -30.624, -28.628, -26.636, -24.647, -22.663, -20.687, -18.725, -16.783, -14.875, -13.033, -11.322, -9.890, -8.769, -7.753, -6.751, -5.751, -4.751, -3.751}, - { -34.503, -32.505, -30.540, -28.512, -26.518, -24.527, -22.540, -20.560, -18.591, -16.637, -14.709, -12.828, -11.039, -9.464, -8.229, -7.189, -6.184, -5.184, -4.184, -3.184}, - { -34.394, -32.395, -30.540, -28.401, -26.406, -24.414, -22.424, -20.440, -18.465, -16.502, -14.559, -12.650, -10.808, -9.124, -7.749, -6.658, -5.646, -4.645, -3.645, -2.645}, - { -34.288, -32.289, -30.540, -28.293, -26.298, -24.340, -22.313, -20.326, -18.346, -16.376, -14.421, -12.492, -10.613, -8.850, -7.334, -6.153, -5.125, -4.122, -3.122, -2.122}, - { -34.184, -32.185, -30.186, -28.189, -26.192, -24.197, -22.204, -20.215, -18.232, -16.256, -14.292, -12.348, -10.442, -8.623, -6.987, -5.678, -4.613, -3.606, -2.605, -1.605}, - { -34.081, -32.082, -30.083, -28.085, -26.088, -24.092, -22.098, -20.107, -18.120, -16.139, -14.169, -12.213, -10.288, -8.428, -6.701, -5.251, -4.119, -3.101, -2.099, -1.099}, - { -33.977, -31.978, -29.979, -27.980, -25.978, -23.986, -21.991, -20.003, -18.009, -16.025, -14.049, -12.084, -10.145, -8.254, -6.462, -4.985, -3.743, -2.702, -1.614, -0.614}, - { -33.872, -31.872, -29.873, -27.874, -25.876, -23.879, -21.883, -19.889, -17.898, -15.911, -13.930, -11.959, -10.008, -8.095, -6.255, -4.687, -3.333, -2.254, -1.244, -0.243}, - { -33.764, -31.764, -29.765, -27.766, -25.768, -23.741, -21.773, -19.778, -17.786, -15.796, -13.812, -11.835, -9.875, -7.945, -6.071, -4.435, -2.972, -1.837, -0.819, 0.183}, - { -33.652, -31.653, -29.653, -27.654, -25.656, -23.658, -21.660, -19.664, -17.670, -15.679, -13.692, -11.711, -9.744, -7.800, -6.016, -4.216, -2.655, -1.508, -0.474, 0.530}, - { -33.537, -31.540, -29.538, -27.539, -25.540, -23.542, -21.544, -19.547, -17.552, -15.559, -13.570, -11.586, -9.613, -7.659, -5.857, -4.019, -2.442, -1.130, -0.065, 0.943}, - { -33.418, -31.540, -29.419, -27.420, -25.421, -23.422, -21.424, -19.427, -17.431, -15.437, -13.445, -11.459, -9.481, -7.519, -5.703, -3.836, -2.191, -1.336, -0.266, 0.742}, - { -33.296, -31.540, -29.296, -27.297, -25.340, -23.287, -21.300, -19.302, -17.306, -15.311, -13.318, -11.329, -9.348, -7.379, -5.552, -3.663, -1.960, -1.234, -0.176, 0.831}, - { -33.169, -31.169, -29.169, -27.170, -25.170, -23.171, -21.173, -19.175, -17.177, -15.182, -13.187, -11.197, -9.212, -7.358, -5.403, -3.565, -2.280, -1.023, 0.045, 1.053}, - { -33.039, -31.039, -29.039, -26.978, -25.040, -23.041, -21.042, -19.044, -17.046, -15.049, -13.054, -11.062, -9.075, -7.217, -5.255, -3.402, -2.096, -0.817, 0.268, 1.279}, - { -32.905, -30.906, -28.886, -26.906, -24.907, -22.915, -20.908, -18.909, -16.911, -14.914, -12.918, -10.925, -8.936, -7.074, -5.107, -3.242, -2.025, -0.599, 0.523, 1.539}, - { -32.769, -30.769, -28.770, -26.770, -24.741, -22.771, -20.772, -18.773, -16.774, -14.776, -12.780, -10.786, -8.795, -6.930, -4.959, -3.083, -1.857, -0.358, 0.758, 0.705}, - { -32.631, -30.631, -28.631, -26.631, -24.631, -22.632, -20.633, -18.634, -16.635, -14.637, -12.640, -10.645, -8.652, -6.786, -4.810, -2.926, -1.688, -0.101, 0.440, -100.000}}; - - int iD, iT, itab; - double log_kunit = log10(kunit); - double log_coolunit = log10(coolunit); - - my_rates->grain_N = malloc(2 * sizeof(int)); - my_rates->grain_D = malloc(ND * sizeof(double)); - my_rates->grain_T = malloc(NT * sizeof(double)); - my_rates->Tgrain = malloc(ND * NT * sizeof(double)); - my_rates->Hgrain = malloc(ND * NT * sizeof(double)); - my_rates->Ograin = malloc(ND * NT * sizeof(double)); - my_rates->Lgrain = malloc(ND * NT * sizeof(double)); - - my_rates->grain_N[0] = ND; - my_rates->grain_N[1] = NT; - my_rates->grain_Size = ND * NT; - for(iD = 0; iD < ND; iD++) - my_rates->grain_D[iD] = D0 + (double)iD * dD; - for(iT = 0; iT < NT; iT++) - my_rates->grain_T[iT] = T0 + (double)iT * dT; - my_rates->grain_dD = dD; - my_rates->grain_dT = dT; - for(iD=0; iDTgrain[itab] = Tgr[iT][iD]; - my_rates->Hgrain[itab] = Hgr[iT][iD] - log_kunit; - my_rates->Ograin[itab] = Ogr[iT][iD]; - my_rates->Lgrain[itab] = Lgr[iT][iD] - log_coolunit; - } - } - - return SUCCESS; -} -#endif diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index d480fe93..44547576 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -5,7 +5,9 @@ subroutine calc_tdust_1d_g( & tdust, tgas, nh, gasgr, gamma_isrfa, isrf, itmask, - & trad, in, is, ie, j, k) + & trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alsp, kgr + & ) ! CALCULATE EQUILIBRIUM DUST TEMPERATURE ! @@ -46,7 +48,15 @@ subroutine calc_tdust_1d_g( integer in, is, ie, j, k real*8 tdust(in), tgas(in), nh(in), gasgr(in), isrf(in) - real*8 gamma_isrfa, trad + real*8 gamma_isrfa(in), trad + +! opacity table of a grain species + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + R_PREC alsp(gr_N(2),in) + R_PREC logalsp(gr_N(2),in) + integer Td_N(1), Td_Size + real*8 logkgr ! Iteration mask @@ -55,11 +65,15 @@ subroutine calc_tdust_1d_g( ! Parameters real*8 t_subl - parameter(t_subl = 1.5e3_DKIND) ! grain sublimation temperature +!!!! parameter(t_subl = 1.5e3_DKIND) ! grain sublimation temperature + parameter(t_subl = 5.e3_DKIND) ! do not use now real*8 radf parameter(radf = 4._DKIND * sigma_sb) real*8 kgr1 - parameter(kgr1 = 4.0e-4_DKIND) +!! parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0) +!! !! should be normalized with local fgr. [GC20200701] +!! !! But anyway this value is valid only for Td < 50 K (Omukai 2000). +!! !! We should discard this. real*8 tol, bi_tol, minpert, gamma_isrf(in) parameter(tol = 1.e-5_DKIND, bi_tol = 1.e-3_DKIND, & minpert = 1.e-10_DKIND) @@ -88,6 +102,16 @@ subroutine calc_tdust_1d_g( trad = max(1._DKIND, trad) trad4 = trad**4 +! \sum rho_SN kappa_SN / \sum rho_SN ndust_SN + + Td_N(1) = gr_N(2) + Td_Size = gr_N(2) + do i = is+1, ie+1 + if ( itmask(i) ) then + logalsp(:,i) = log10(alsp(:,i)) + endif + enddo + ! Set total cells for calculation c_done = 0 @@ -98,7 +122,7 @@ subroutine calc_tdust_1d_g( do i = is+1, ie+1 if ( itmask(i) ) then - gamma_isrf(i) = isrf(i) * gamma_isrfa + gamma_isrf(i) = isrf(i) * gamma_isrfa(i) endif enddo @@ -147,10 +171,12 @@ subroutine calc_tdust_1d_g( ! Calculate grain opacities call calc_kappa_gr_g(tdustnow, kgr, nm_itmask, - & in, is, ie, t_subl) + & in, is, ie, t_subl + & , Td_N, Td_Size, gr_dT, gr_Td, logalsp) call calc_kappa_gr_g(tdplus, kgrplus, nm_itmask, - & in, is, ie, t_subl) + & in, is, ie, t_subl + & , Td_N, Td_Size, gr_dT, gr_Td, logalsp) ! Calculate heating/cooling balance @@ -228,7 +254,8 @@ subroutine calc_tdust_1d_g( enddo call calc_kappa_gr_g(bi_t_mid, kgr, bi_itmask, - & in, is, ie, t_subl) + & in, is, ie, t_subl + & , Td_N, Td_Size, gr_dT, gr_Td, logalsp) call calc_gr_balance_g(bi_t_mid, tgas, kgr, trad4, gasgr, & gamma_isrf, nh, bi_itmask, sol, in, is, ie) @@ -309,7 +336,8 @@ subroutine calc_tdust_1d_g( !//////////////////// SUBROUTINE CALC_KAPPA_GR_G \\\\\\\\\\\\\\\\\\\\\ subroutine calc_kappa_gr_g( - & tdust, kgr, itmask, in, is, ie, t_subl) + & tdust, kgr, itmask, in, is, ie, t_subl + & , gr_N, gr_Size, gr_dT, gr_Td, logalsp) ! CALCULATE GRAIN PLANK MEAN OPACITY ! @@ -353,12 +381,23 @@ subroutine calc_kappa_gr_g( ! Parameters - real*8 kgr1, kgr200 - parameter(kgr1 = 4.0e-4_DKIND, kgr200 = 16.0_DKIND) +!! real*8 kgr1, kgr200 +!! parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0 +!! & , kgr200 = 16.0_DKIND / 0.009387d0) +!! !! should be normalized with local fgr. [GC20200701] +!! !! But anyway this value is valid only for Td < 50 K (Omukai 2000). +!! !! We should discard this. + +! Opacity table + + integer gr_N(1), gr_Size + real*8 gr_dT, gr_Td(gr_N(1)) + R_PREC logalsp(gr_N(1),in) ! Locals integer i + R_PREC logalsp1(gr_Size), logkgr ! Slice Locals @@ -370,17 +409,28 @@ subroutine calc_kappa_gr_g( do i = is+1, ie+1 if ( itmask(i) ) then + logalsp1(:) = logalsp(:,i) + + call interpolate_1D_g( + & log10(tdust(i)), gr_N, gr_Td, gr_dT, + & gr_Size, logalsp1, logkgr) + kgr(i) = 10._DKIND**logkgr + ! Temperature dependence from Dopcke et al. (2011). ! Normalized to Omukai (2000). - if (tdust(i) .lt. 200._DKIND) then - kgr(i) = kgr1 * tdust(i)**2 - else if (tdust(i) .lt. t_subl) then - kgr(i) = kgr200 - else - kgr(i) = max(tiny, - & (kgr200 * (tdust(i) / 1.5e3_DKIND)**(-12))) - endif +!! if (tdust(i) .lt. 200._DKIND) then +!! kgr(i) = kgr1 * tdust(i)**2 +!! else if (tdust(i) .lt. t_subl) then +!! kgr(i) = kgr200 +!! else +!! kgr(i) = max(tiny, +!! & (kgr200 * (tdust(i) / 1.5e3_DKIND)**(-12))) +!! endif +C +c This approximation kgr1 * tgr^2 is valid only for +c Tgr < 50 K (Omukai 2000). +c We better use the table of kappa valid for 1 < Tgr < 3000 K. endif enddo @@ -463,6 +513,15 @@ subroutine calc_gr_balance_g( & (trad4 - tdust(i)**4) + & (gasgr(i) * nh(i) * & (tgas(i) - tdust(i))) + ! emission/absorption rate per unit grain mass [erg/s/g] + ! for Z = Zsun (default) +!! write(*,*) 'cc4' +!! write(*,*) gamma_isrf(i), radf, kgr(i) +!! write(*,*) trad4, tdust(i) +!! write(*,*) gasgr(i), nh(i) +!! write(*,*) tgas(i), tdust(i) +!! write(*,*) sol(i) +!! write(*,*) ' ' endif enddo diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 7538fc2f..bd427cd1 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -18,7 +18,41 @@ subroutine calc_tdust_3d_g( & utem, uxyz, uaye, & urho, utim, & gas_temp, dust_temp, - & iisrffield, isrf_habing) + & iisrffield, isrf_habing + & , imetal, idustfield, igrgr + & , z_solar, metal, dust + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , immulti, impop3, idspecies, itdspecies, idsub + & , metal_loc, metal_C30, metal_F13 + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SiM_temp, FeM_temp, Mg2SiO4_temp, MgSiO3_temp, Fe3O4_temp + & , AC_temp, SiO2D_temp, MgO_temp, FeS_temp, Al2O3_temp + & , reforg_temp, volorg_temp, H2Oice_temp + & , gasgr2a, gamma_isrf2a + & ) ! COMPUTE THE DUST TEMPERATURE ! @@ -53,9 +87,113 @@ subroutine calc_tdust_3d_g( & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & gas_temp(in,jn,kn), dust_temp(in,jn,kn), & isrf_habing(in,jn,kn) +#ifdef GRACKLE_MD + real*8 dom + real*8 z_solar, metallicity(in), dust2gas(in) + R_PREC metal(in,jn,kn), dust(in,jn,kn) + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) +#endif ! Chemistry tables real*8 gasgra(nratec), gamma_isrfa + integer imetal, idustfield, igrgr + integer immulti, impop3, idspecies, itdspecies, idsub + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) +! grain growth + real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) + & , sgMgSiO3(in), sgFe3O4(in), sgAC(in) + & , sgSiO2D(in), sgMgO(in), sgFeS(in) + & , sgAl2O3(in) + & , sgreforg(in), sgvolorg(in), sgH2Oice(in) + & , sgtot(in) + real*8 alSiM(gr_N(2),in), alFeM(gr_N(2),in) + & , alMg2SiO4(gr_N(2),in), alMgSiO3(gr_N(2),in) + & , alFe3O4(gr_N(2),in), alAC(gr_N(2),in) + & , alSiO2D(gr_N(2),in), alMgO(gr_N(2),in) + & , alFeS(gr_N(2),in), alAl2O3(gr_N(2),in) + & , alreforg(gr_N(2),in) + & , alvolorg(gr_N(2),in), alH2Oice(gr_N(2),in) + & , altot(gr_N(2),in) + real*8 kpSiM(in), kpFeM(in), kpMg2SiO4(in) + & , kpMgSiO3(in), kpFe3O4(in), kpAC(in) + & , kpSiO2D(in), kpMgO(in), kpFeS(in) + & , kpAl2O3(in) + & , kpreforg(in), kpvolorg(in), kpH2Oice(in) + & , kptot(in) +! grain temperature + real*8 tSiM(in), tFeM(in), tMg2SiO4(in) + & , tMgSiO3(in), tFe3O4(in), tAC(in) + & , tSiO2D(in), tMgO(in), tFeS(in) + & , tAl2O3(in) + & , treforg(in), tvolorg(in), tH2Oice(in) + R_PREC SiM_temp(in,jn,kn), FeM_temp(in,jn,kn) + & , Mg2SiO4_temp(in,jn,kn), MgSiO3_temp(in,jn,kn) + & , Fe3O4_temp(in,jn,kn), AC_temp(in,jn,kn) + & , SiO2D_temp(in,jn,kn), MgO_temp(in,jn,kn) + & , FeS_temp(in,jn,kn), Al2O3_temp(in,jn,kn) + & , reforg_temp(in,jn,kn) + & , volorg_temp(in,jn,kn), H2Oice_temp(in,jn,kn) + real*8 gasgr2a(nratec), gamma_isrf2a + real*8 gasSiM(in), gasFeM(in), gasMg2SiO4(in) + & , gasMgSiO3(in), gasFe3O4(in), gasAC(in) + & , gasSiO2D(in), gasMgO(in), gasFeS(in) + & , gasAl2O3(in) + & , gasreforg(in), gasvolorg(in), gasH2Oice(in) + real*8 gasgr_tSiM(in), gasgr_tFeM(in), gasgr_tMg2SiO4(in) + & , gasgr_tMgSiO3(in), gasgr_tFe3O4(in), gasgr_tAC(in) + & , gasgr_tSiO2D(in), gasgr_tMgO(in), gasgr_tFeS(in) + & , gasgr_tAl2O3(in) + & , gasgr_treforg(in), gasgr_tvolorg(in), gasgr_tH2Oice(in) + real*8 mygisrf(in), fv2k, fac + real*8 gisrfSiM(in), gisrfFeM(in), gisrfMg2SiO4(in) + & , gisrfMgSiO3(in), gisrfFe3O4(in), gisrfAC(in) + & , gisrfSiO2D(in), gisrfMgO(in), gisrfFeS(in) + & , gisrfAl2O3(in) + & , gisrfreforg(in), gisrfvolorg(in), gisrfH2Oice(in) ! Parameters @@ -91,6 +229,7 @@ subroutine calc_tdust_3d_g( ! Set units + dom = urho*(aye**3)/mh tbase1 = utim xbase1 = uxyz/(aye*uaye) ! uxyz is [x]*a = [x]*[a]*a' ' dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 ' @@ -105,6 +244,53 @@ subroutine calc_tdust_3d_g( dk = ke - ks + 1 dj = je - js + 1 + if (iexpand .eq. 1) then + +! parallelize the k and j loops with OpenMP +! flat j and k loops for better parallelism +#ifdef _OPENMP +!$omp parallel do schedule(runtime) private( +!$omp& i, j, k, +!$omp& comp1, comp2, energy, +!$omp& indixe, +!$omp& t1, t2, logtem, tdef, p2d, +!$omp& tgas, tgasold, +!$omp& tdust, metallicity, dust2gas, rhoH, mmw, +!$omp& mynh, myde, gammaha_eff, gasgr_tdust, regr, edot, +!$omp& ceHI, ceHeI, ceHeII, +!$omp& ciHI, ciHeI, ciHeIS, ciHeII, +!$omp& reHII, reHeII1, reHeII2, reHeIII, +!$omp& brem, cieco, +!$omp& hyd01k, h2k01, vibh, roth, rotl, +!$omp& gpldl, gphdl, hdlte, hdlow, +!$omp& itmask ) +#endif + do t = 0, dk*dj-1 + k = t/dj + ks+1 + j = mod(t,dj) + js+1 + + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k)/real(aye**3, RKIND) + enddo + endif + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) + enddo + endif + if (idspecies .eq. 1) then +!!!!!!!!!! CHANGE-ME + endif + enddo +#ifdef _OPENMP +!$omp end parallel do +#endif + + endif + +! Loop over slices (in the k-direction) + ! parallelize the k and j loops with OpenMP ! flat j and k loops for better parallelism #ifdef _OPENMP @@ -119,6 +305,54 @@ subroutine calc_tdust_3d_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 +#ifdef GRACKLE_MD + +! Compute grain size increment + + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then +!! if (impop3 .gt. 0) then + + call calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal, metal_loc, metal_C30, metal_F13 + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC + & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 + & , sgreforg, sgvolorg, sgH2Oice, sgtot + & , alSiM, alFeM, alMg2SiO4, alMgSiO3, alFe3O4, alAC + & , alSiO2D, alMgO, alFeS, alAl2O3 + & , alreforg, alvolorg, alH2Oice, altot + & ) + +!! endif + endif +#endif + do i = is+1, ie+1 ! Set itmask to all true @@ -133,6 +367,76 @@ subroutine calc_tdust_3d_g( myisrf(i) = isrf endif +! Calculate metallicity + + if (imetal .eq. 1) then + metallicity(i) = metal(i,j,k) / d(i,j,k) / z_solar + endif + +! Calculate dust to gas ratio + + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then + dust(i,j,k) = + & SiM (i,j,k) + & + FeM (i,j,k) + & + Mg2SiO4 (i,j,k) + & + MgSiO3 (i,j,k) + & + Fe3O4 (i,j,k) + & + AC (i,j,k) + & + SiO2D (i,j,k) + & + MgO (i,j,k) + & + FeS (i,j,k) + & + Al2O3 (i,j,k) + & + reforg (i,j,k) + & + volorg (i,j,k) + & + H2Oice (i,j,k) + endif + + if (idustfield .gt. 0) then + dust2gas(i) = dust(i,j,k) / d(i,j,k) + else + dust2gas(i) = fgr * metallicity(i) + endif + +! Compute interstellar radiation field + +!! if (impop3 .eq. 0 ) then + if (idustfield .gt. 0) then + mygisrf(i) = gamma_isrfa + & * fgr / dust2gas(i) * metallicity(i) + !! correct with the depletion or enhancement of condensation rate. +!! write(*,*) 'a', mygisrf(i) + else + mygisrf(i) = gamma_isrfa + endif +!! else + if (itdspecies .eq. 0) then + + mygisrf(i) = gamma_isrf2a * sgtot(i) + !! in UV, absorption coefficient Q ~ 1 (Goldsmith 2001) + !! so we use the geometrical cross-section of grains [cgs] +!! write(*,*) 'b', mygisrf(i) / metallicity(i) + + else + + gisrfSiM (i) = gamma_isrf2a * sgSiM (i) + gisrfFeM (i) = gamma_isrf2a * sgFeM (i) + gisrfMg2SiO4 (i) = gamma_isrf2a * sgMg2SiO4 (i) + gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) + gisrfFe3O4 (i) = gamma_isrf2a * sgFe3O4 (i) + gisrfAC (i) = gamma_isrf2a * sgAC (i) + gisrfSiO2D (i) = gamma_isrf2a * sgSiO2D (i) + gisrfMgO (i) = gamma_isrf2a * sgMgO (i) + gisrfFeS (i) = gamma_isrf2a * sgFeS (i) + gisrfAl2O3 (i) = gamma_isrf2a * sgAl2O3 (i) + gisrfreforg (i) = gamma_isrf2a * sgreforg (i) + gisrfvolorg (i) = gamma_isrf2a * sgvolorg (i) + gisrfH2Oice (i) = gamma_isrf2a * sgH2Oice (i) + + endif + +!!! endif + ! Compute hydrogen number density nh(i) = HI(i,j,k) + HII(i,j,k) @@ -162,25 +466,208 @@ subroutine calc_tdust_3d_g( ! Lookup values and do a linear temperature in log(T) ! Convert back to cgs - gasgr(i) = gasgra(indixe(i)) + tdef(i) - & *(gasgra(indixe(i)+1) -gasgra(indixe(i))) - gasgr(i) = gasgr(i) * fgr * coolunit / mh +!!!!! if(impop3 .eq. 0) then + + gasgr(i) = gasgra(indixe(i)) + tdef(i) + & *(gasgra(indixe(i)+1) -gasgra(indixe(i))) + +!! gasgr(i) = fgr * gasgr(i) * coolunit / mh + gasgr(i) = (dust2gas(i) / metallicity(i)) + & * gasgr(i) * coolunit / mh + !! apply to (idustfield .eq. 1) GC20200701 +!! write(*,*) 'a', gasgr(i) + +!!!!! else + + fv2k = gasgr2a(indixe(i)) + tdef(i) + & *(gasgr2a(indixe(i)+1) -gasgr2a(indixe(i))) + + fac = 1.d0 / d(i,j,k) / metallicity(i) * coolunit / mh + + if ( itdspecies .eq. 0 ) then + + gasgr(i) = fv2k * sgtot(i) + + gasgr(i) = gasgr(i) * dust(i,j,k) * fac +!! write(*,*) 'b', gasgr(i) / metallicity(i) + + + else + + gasSiM (i) = fv2k * sgSiM (i) + gasFeM (i) = fv2k * sgFeM (i) + gasMg2SiO4 (i) = fv2k * sgMg2SiO4 (i) + gasMgSiO3 (i) = fv2k * sgMgSiO3 (i) + gasFe3O4 (i) = fv2k * sgFe3O4 (i) + gasAC (i) = fv2k * sgAC (i) + gasSiO2D (i) = fv2k * sgSiO2D (i) + gasMgO (i) = fv2k * sgMgO (i) + gasFeS (i) = fv2k * sgFeS (i) + gasAl2O3 (i) = fv2k * sgAl2O3 (i) + gasreforg (i) = fv2k * sgreforg (i) + gasvolorg (i) = fv2k * sgvolorg (i) + gasH2Oice (i) = fv2k * sgH2Oice (i) + + gasSiM (i) = gasSiM (i)*SiM (i,j,k)*fac + gasFeM (i) = gasFeM (i)*FeM (i,j,k)*fac + gasMg2SiO4 (i) = gasMg2SiO4 (i)*Mg2SiO4 (i,j,k)*fac + gasMgSiO3 (i) = gasMgSiO3 (i)*MgSiO3 (i,j,k)*fac + gasFe3O4 (i) = gasFe3O4 (i)*Fe3O4 (i,j,k)*fac + gasAC (i) = gasAC (i)*AC (i,j,k)*fac + gasSiO2D (i) = gasSiO2D (i)*SiO2D (i,j,k)*fac + gasMgO (i) = gasMgO (i)*MgO (i,j,k)*fac + gasFeS (i) = gasFeS (i)*FeS (i,j,k)*fac + gasAl2O3 (i) = gasAl2O3 (i)*Al2O3 (i,j,k)*fac + gasreforg (i) = gasreforg (i)*reforg (i,j,k)*fac + gasvolorg (i) = gasvolorg (i)*volorg (i,j,k)*fac + gasH2Oice (i) = gasH2Oice (i)*H2Oice (i,j,k)*fac + + endif + +!!!!! endif + enddo ! --- Compute dust temperature in a slice --- - call calc_tdust_1d_g(tdust, tgas, nh, gasgr, - & gamma_isrfa, myisrf, - & itmask, trad, in, is, ie, j, k) + if (itdspecies .eq. 0) then + + call calc_tdust_1d_g(tdust, tgas, nh, gasgr, + & mygisrf, myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) + + write(*,*) tdust + + else + + call calc_tdust_1d_g(tSiM , tgas, nh, gasgr, + & gisrfSiM , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) + + call calc_tdust_1d_g(tFeM , tgas, nh, gasgr, + & gisrfFeM , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) + + call calc_tdust_1d_g(tMg2SiO4 , tgas, nh, gasgr, + & gisrfMg2SiO4 , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) + + call calc_tdust_1d_g(tMgSiO3 , tgas, nh, gasgr, + & gisrfMgSiO3 , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) + + call calc_tdust_1d_g(tFe3O4 , tgas, nh, gasgr, + & gisrfFe3O4 , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) + + call calc_tdust_1d_g(tAC , tgas, nh, gasgr, + & gisrfAC , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) + + call calc_tdust_1d_g(tSiO2D , tgas, nh, gasgr, + & gisrfSiO2D , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) + + call calc_tdust_1d_g(tMgO , tgas, nh, gasgr, + & gisrfMgO , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) + + call calc_tdust_1d_g(tFeS , tgas, nh, gasgr, + & gisrfFeS , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) + + call calc_tdust_1d_g(tAl2O3 , tgas, nh, gasgr, + & gisrfAl2O3 , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) + + call calc_tdust_1d_g(treforg , tgas, nh, gasgr, + & gisrfreforg , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) + + call calc_tdust_1d_g(tvolorg , tgas, nh, gasgr, + & gisrfvolorg , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) + + call calc_tdust_1d_g(tH2Oice , tgas, nh, gasgr, + & gisrfH2Oice , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) + + endif ! Copy slice values back to grid do i = is+1, ie+1 - dust_temp(i,j,k) = tdust(i) + if (itdspecies .gt. 0) then + SiM_temp(i,j,k) = tSiM (i) + FeM_temp(i,j,k) = tFeM (i) + Mg2SiO4_temp(i,j,k) = tMg2SiO4 (i) + MgSiO3_temp(i,j,k) = tMgSiO3 (i) + Fe3O4_temp(i,j,k) = tFe3O4 (i) + AC_temp(i,j,k) = tAC (i) + SiO2D_temp(i,j,k) = tSiO2D (i) + MgO_temp(i,j,k) = tMgO (i) + FeS_temp(i,j,k) = tFeS (i) + Al2O3_temp(i,j,k) = tAl2O3 (i) + reforg_temp(i,j,k) = treforg (i) + volorg_temp(i,j,k) = tvolorg (i) + H2Oice_temp(i,j,k) = tH2Oice (i) + else + dust_temp(i,j,k) = tdust(i) + endif enddo enddo +#ifdef _OPENMP +!$omp end parallel do +#endif + +! Convert densities back to comoving from 'proper' + + if (iexpand .eq. 1) then + +! parallelize the k and j loops with OpenMP +! flat j and k loops for better parallelism +#ifdef _OPENMP +!$omp parallel do schedule(runtime) private( +!$omp& i, j, k, +!$omp& comp1, comp2, energy, +!$omp& indixe, +!$omp& t1, t2, logtem, tdef, p2d, +!$omp& tgas, tgasold, +!$omp& tdust, metallicity, dust2gas, rhoH, mmw, +!$omp& mynh, myde, gammaha_eff, gasgr_tdust, regr, edot, +!$omp& ceHI, ceHeI, ceHeII, +!$omp& ciHI, ciHeI, ciHeIS, ciHeII, +!$omp& reHII, reHeII1, reHeII2, reHeIII, +!$omp& brem, cieco, +!$omp& hyd01k, h2k01, vibh, roth, rotl, +!$omp& gpldl, gphdl, hdlte, hdlow, +!$omp& itmask ) +#endif + do t = 0, dk*dj-1 + k = t/dj + ks+1 + j = mod(t,dj) + js+1 + + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k)*real(aye**3, RKIND) + enddo + endif + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) + enddo + endif + if (idspecies .eq. 1) then +!!!!!!!!! CHANGE-ME + endif + enddo +#ifdef _OPENMP +!$omp end parallel do +#endif + + endif return end diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 34cd8cde..3ca49b55 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -84,6 +84,7 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 + , gr_float *reforg, gr_float *volorg, gr_float *H2Oice , double *cieY06 , int *LH2_N, int *LH2_Size , double *LH2_D, double *LH2_T, double *LH2_H @@ -115,64 +116,28 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , int *grain_N, int *grain_Size , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Tgrain, double *Ograin, double *Lgrain - , int *impop3 + , int *immulti, int *impop3, int *idspecies, int *itdspecies, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 - , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl - , double *C30_XSi, double *C30_XS, double *C30_XFe + , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS + , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice + , double *loc_r0FeM , double *loc_r0Mg2SiO4, double *loc_r0MgSiO3 , double *loc_r0FeS + , double *loc_r0reforg , double *loc_r0volorg , double *loc_r0H2Oice , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 - , double *C30_fFe3O4, double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO - , double *C30_fFeS, double *C30_fAl2O3 + , double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO, double *C30_fFeS, double *C30_fAl2O3 , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 - , double *C30_r0Fe3O4, double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO - , double *C30_r0FeS, double *C30_r0Al2O3 - , double *C30_a0SiM, double *C30_a0FeM, double *C30_a0Mg2SiO4, double *C30_a0MgSiO3 - , double *C30_a0Fe3O4, double *C30_a0AC, double *C30_a0SiO2D, double *C30_a0MgO - , double *C30_a0FeS, double *C30_a0Al2O3 - , double *C30_v0SiM, double *C30_v0FeM, double *C30_v0Mg2SiO4, double *C30_v0MgSiO3 - , double *C30_v0Fe3O4, double *C30_v0AC, double *C30_v0SiO2D, double *C30_v0MgO - , double *C30_v0FeS, double *C30_v0Al2O3 - , int *C30_N, int *C30_Size - , double *C30_D, double *C30_T, double *C30_dD, double *C30_dT - , double *C30_RSiM, double *C30_RFeM, double *C30_RMg2SiO4, double *C30_RMgSiO3 - , double *C30_RFe3O4, double *C30_RAC, double *C30_RSiO2D, double *C30_RMgO - , double *C30_RFeS, double *C30_RAl2O3 - , double *C30_dRSiM, double *C30_dRFeM, double *C30_dRMg2SiO4, double *C30_dRMgSiO3 - , double *C30_dRFe3O4, double *C30_dRAC, double *C30_dRSiO2D, double *C30_dRMgO - , double *C30_dRFeS, double *C30_dRAl2O3 - , double *OC30_SiM, double *OC30_FeM, double *OC30_Mg2SiO4, double *OC30_MgSiO3 - , double *OC30_Fe3O4, double *OC30_AC, double *OC30_SiO2D, double *OC30_MgO - , double *OC30_FeS, double *OC30_Al2O3 - , double *LC30_SiM, double *LC30_FeM, double *LC30_Mg2SiO4, double *LC30_MgSiO3 - , double *LC30_Fe3O4, double *LC30_AC, double *LC30_SiO2D, double *LC30_MgO - , double *LC30_FeS, double *LC30_Al2O3 - , double *F13_XC , double *F13_XO, double *F13_XMg, double *F13_XAl - , double *F13_XSi, double *F13_XS, double *F13_XFe - , double *F13_fSiM, double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3 - , double *F13_fFe3O4, double *F13_fAC, double *F13_fSiO2D, double *F13_fMgO - , double *F13_fFeS, double *F13_fAl2O3 - , double *F13_r0SiM, double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3 - , double *F13_r0Fe3O4, double *F13_r0AC, double *F13_r0SiO2D, double *F13_r0MgO - , double *F13_r0FeS, double *F13_r0Al2O3 - , double *F13_a0SiM, double *F13_a0FeM, double *F13_a0Mg2SiO4, double *F13_a0MgSiO3 - , double *F13_a0Fe3O4, double *F13_a0AC, double *F13_a0SiO2D, double *F13_a0MgO - , double *F13_a0FeS, double *F13_a0Al2O3 - , double *F13_v0SiM, double *F13_v0FeM, double *F13_v0Mg2SiO4, double *F13_v0MgSiO3 - , double *F13_v0Fe3O4, double *F13_v0AC, double *F13_v0SiO2D, double *F13_v0MgO - , double *F13_v0FeS, double *F13_v0Al2O3 - , int *F13_N, int *F13_Size - , double *F13_D, double *F13_T, double *F13_dD, double *F13_dT - , double *F13_RSiM, double *F13_RFeM, double *F13_RMg2SiO4, double *F13_RMgSiO3 - , double *F13_RFe3O4, double *F13_RAC, double *F13_RSiO2D, double *F13_RMgO - , double *F13_RFeS, double *F13_RAl2O3 - , double *F13_dRSiM, double *F13_dRFeM, double *F13_dRMg2SiO4, double *F13_dRMgSiO3 - , double *F13_dRFe3O4, double *F13_dRAC, double *F13_dRSiO2D, double *F13_dRMgO - , double *F13_dRFeS, double *F13_dRAl2O3 - , double *OF13_SiM, double *OF13_FeM, double *OF13_Mg2SiO4, double *OF13_MgSiO3 - , double *OF13_Fe3O4, double *OF13_AC, double *OF13_SiO2D, double *OF13_MgO - , double *OF13_FeS, double *OF13_Al2O3 - , double *LF13_SiM, double *LF13_FeM, double *LF13_Mg2SiO4, double *LF13_MgSiO3 - , double *LF13_Fe3O4, double *LF13_AC, double *LF13_SiO2D, double *LF13_MgO - , double *LF13_FeS, double *LF13_Al2O3 + , double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO, double *C30_r0FeS, double *C30_r0Al2O3 + , double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3, double *F13_fFe3O4 + , double *F13_fAC , double *F13_fSiO2D , double *F13_fAl2O3 + , double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3, double *F13_r0Fe3O4 + , double *F13_r0AC , double *F13_r0SiO2D , double *F13_r0Al2O3 + , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td + , double *loc_kpFeM , double *loc_kpMg2SiO4, double *loc_kpMgSiO3 , double *loc_kpFeS + , double *loc_kpreforg , double *loc_kpvolorg , double *loc_kpH2Oice + , double *C30_kpSiM, double *C30_kpFeM, double *C30_kpMg2SiO4, double *C30_kpMgSiO3 + , double *C30_kpAC, double *C30_kpSiO2D, double *C30_kpMgO, double *C30_kpFeS, double *C30_kpAl2O3 + , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 + , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 + , double *gasgr2a, double *gamma_isrf2a #endif ); @@ -420,6 +385,9 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, , my_fields->MgO_density , my_fields->FeS_density , my_fields->Al2O3_density + , my_fields->reforg_density + , my_fields->volorg_density + , my_fields->H2Oice_density , my_rates->cieY06 , my_rates->LH2_N ,&my_rates->LH2_Size @@ -509,196 +477,89 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, , my_rates->Tgrain , my_rates->Ograin , my_rates->Lgrain + ,&my_chemistry->multi_metals ,&my_chemistry->metal_pop3 + ,&my_chemistry->dust_species + ,&my_chemistry->dust_temperature_species + ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 , my_fields->metal_F13 - ,&my_chemistry->C30_XC - ,&my_chemistry->C30_XO - ,&my_chemistry->C30_XMg - ,&my_chemistry->C30_XAl - ,&my_chemistry->C30_XSi - ,&my_chemistry->C30_XS - ,&my_chemistry->C30_XFe + ,&my_chemistry->loc_fFeM + ,&my_chemistry->loc_fMg2SiO4 + ,&my_chemistry->loc_fMgSiO3 + ,&my_chemistry->loc_fFeS + ,&my_chemistry->loc_freforg + ,&my_chemistry->loc_fvolorg + ,&my_chemistry->loc_fH2Oice + , my_chemistry->loc_r0FeM + , my_chemistry->loc_r0Mg2SiO4 + , my_chemistry->loc_r0MgSiO3 + , my_chemistry->loc_r0FeS + , my_chemistry->loc_r0reforg + , my_chemistry->loc_r0volorg + , my_chemistry->loc_r0H2Oice ,&my_chemistry->C30_fSiM ,&my_chemistry->C30_fFeM ,&my_chemistry->C30_fMg2SiO4 ,&my_chemistry->C30_fMgSiO3 - ,&my_chemistry->C30_fFe3O4 - ,&my_chemistry->C30_fAC - ,&my_chemistry->C30_fSiO2D - ,&my_chemistry->C30_fMgO - ,&my_chemistry->C30_fFeS - ,&my_chemistry->C30_fAl2O3 - ,&my_rates->C30_r0SiM - ,&my_rates->C30_r0FeM - ,&my_rates->C30_r0Mg2SiO4 - ,&my_rates->C30_r0MgSiO3 - ,&my_rates->C30_r0Fe3O4 - ,&my_rates->C30_r0AC - ,&my_rates->C30_r0SiO2D - ,&my_rates->C30_r0MgO - ,&my_rates->C30_r0FeS - ,&my_rates->C30_r0Al2O3 - ,&my_rates->C30_a0SiM - ,&my_rates->C30_a0FeM - ,&my_rates->C30_a0Mg2SiO4 - ,&my_rates->C30_a0MgSiO3 - ,&my_rates->C30_a0Fe3O4 - ,&my_rates->C30_a0AC - ,&my_rates->C30_a0SiO2D - ,&my_rates->C30_a0MgO - ,&my_rates->C30_a0FeS - ,&my_rates->C30_a0Al2O3 - ,&my_rates->C30_v0SiM - ,&my_rates->C30_v0FeM - ,&my_rates->C30_v0Mg2SiO4 - ,&my_rates->C30_v0MgSiO3 - ,&my_rates->C30_v0Fe3O4 - ,&my_rates->C30_v0AC - ,&my_rates->C30_v0SiO2D - ,&my_rates->C30_v0MgO - ,&my_rates->C30_v0FeS - ,&my_rates->C30_v0Al2O3 - , my_rates->C30_N - ,&my_rates->C30_Size - , my_rates->C30_D - , my_rates->C30_T - ,&my_rates->C30_dD - ,&my_rates->C30_dT - , my_rates->C30_RSiM - , my_rates->C30_RFeM - , my_rates->C30_RMg2SiO4 - , my_rates->C30_RMgSiO3 - , my_rates->C30_RFe3O4 - , my_rates->C30_RAC - , my_rates->C30_RSiO2D - , my_rates->C30_RMgO - , my_rates->C30_RFeS - , my_rates->C30_RAl2O3 - ,&my_rates->C30_dRSiM - ,&my_rates->C30_dRFeM - ,&my_rates->C30_dRMg2SiO4 - ,&my_rates->C30_dRMgSiO3 - ,&my_rates->C30_dRFe3O4 - ,&my_rates->C30_dRAC - ,&my_rates->C30_dRSiO2D - ,&my_rates->C30_dRMgO - ,&my_rates->C30_dRFeS - ,&my_rates->C30_dRAl2O3 - , my_rates->OC30_SiM - , my_rates->OC30_FeM - , my_rates->OC30_Mg2SiO4 - , my_rates->OC30_MgSiO3 - , my_rates->OC30_Fe3O4 - , my_rates->OC30_AC - , my_rates->OC30_SiO2D - , my_rates->OC30_MgO - , my_rates->OC30_FeS - , my_rates->OC30_Al2O3 - , my_rates->LC30_SiM - , my_rates->LC30_FeM - , my_rates->LC30_Mg2SiO4 - , my_rates->LC30_MgSiO3 - , my_rates->LC30_Fe3O4 - , my_rates->LC30_AC - , my_rates->LC30_SiO2D - , my_rates->LC30_MgO - , my_rates->LC30_FeS - , my_rates->LC30_Al2O3 - ,&my_chemistry->F13_XC - ,&my_chemistry->F13_XO - ,&my_chemistry->F13_XMg - ,&my_chemistry->F13_XAl - ,&my_chemistry->F13_XSi - ,&my_chemistry->F13_XS - ,&my_chemistry->F13_XFe - ,&my_chemistry->F13_fSiM + ,&my_chemistry->C30_fAC + ,&my_chemistry->C30_fSiO2D + ,&my_chemistry->C30_fMgO + ,&my_chemistry->C30_fFeS + ,&my_chemistry->C30_fAl2O3 + , my_chemistry->C30_r0SiM + , my_chemistry->C30_r0FeM + , my_chemistry->C30_r0Mg2SiO4 + , my_chemistry->C30_r0MgSiO3 + , my_chemistry->C30_r0AC + , my_chemistry->C30_r0SiO2D + , my_chemistry->C30_r0MgO + , my_chemistry->C30_r0FeS + , my_chemistry->C30_r0Al2O3 ,&my_chemistry->F13_fFeM ,&my_chemistry->F13_fMg2SiO4 ,&my_chemistry->F13_fMgSiO3 - ,&my_chemistry->F13_fFe3O4 - ,&my_chemistry->F13_fAC - ,&my_chemistry->F13_fSiO2D - ,&my_chemistry->F13_fMgO - ,&my_chemistry->F13_fFeS + ,&my_chemistry->F13_fFe3O4 + ,&my_chemistry->F13_fAC + ,&my_chemistry->F13_fSiO2D ,&my_chemistry->F13_fAl2O3 - ,&my_rates->F13_r0SiM - ,&my_rates->F13_r0FeM - ,&my_rates->F13_r0Mg2SiO4 - ,&my_rates->F13_r0MgSiO3 - ,&my_rates->F13_r0Fe3O4 - ,&my_rates->F13_r0AC - ,&my_rates->F13_r0SiO2D - ,&my_rates->F13_r0MgO - ,&my_rates->F13_r0FeS - ,&my_rates->F13_r0Al2O3 - ,&my_rates->F13_a0SiM - ,&my_rates->F13_a0FeM - ,&my_rates->F13_a0Mg2SiO4 - ,&my_rates->F13_a0MgSiO3 - ,&my_rates->F13_a0Fe3O4 - ,&my_rates->F13_a0AC - ,&my_rates->F13_a0SiO2D - ,&my_rates->F13_a0MgO - ,&my_rates->F13_a0FeS - ,&my_rates->F13_a0Al2O3 - ,&my_rates->F13_v0SiM - ,&my_rates->F13_v0FeM - ,&my_rates->F13_v0Mg2SiO4 - ,&my_rates->F13_v0MgSiO3 - ,&my_rates->F13_v0Fe3O4 - ,&my_rates->F13_v0AC - ,&my_rates->F13_v0SiO2D - ,&my_rates->F13_v0MgO - ,&my_rates->F13_v0FeS - ,&my_rates->F13_v0Al2O3 - , my_rates->F13_N - ,&my_rates->F13_Size - , my_rates->F13_D - , my_rates->F13_T - ,&my_rates->F13_dD - ,&my_rates->F13_dT - , my_rates->F13_RSiM - , my_rates->F13_RFeM - , my_rates->F13_RMg2SiO4 - , my_rates->F13_RMgSiO3 - , my_rates->F13_RFe3O4 - , my_rates->F13_RAC - , my_rates->F13_RSiO2D - , my_rates->F13_RMgO - , my_rates->F13_RFeS - , my_rates->F13_RAl2O3 - ,&my_rates->F13_dRSiM - ,&my_rates->F13_dRFeM - ,&my_rates->F13_dRMg2SiO4 - ,&my_rates->F13_dRMgSiO3 - ,&my_rates->F13_dRFe3O4 - ,&my_rates->F13_dRAC - ,&my_rates->F13_dRSiO2D - ,&my_rates->F13_dRMgO - ,&my_rates->F13_dRFeS - ,&my_rates->F13_dRAl2O3 - , my_rates->OF13_SiM - , my_rates->OF13_FeM - , my_rates->OF13_Mg2SiO4 - , my_rates->OF13_MgSiO3 - , my_rates->OF13_Fe3O4 - , my_rates->OF13_AC - , my_rates->OF13_SiO2D - , my_rates->OF13_MgO - , my_rates->OF13_FeS - , my_rates->OF13_Al2O3 - , my_rates->LF13_SiM - , my_rates->LF13_FeM - , my_rates->LF13_Mg2SiO4 - , my_rates->LF13_MgSiO3 - , my_rates->LF13_Fe3O4 - , my_rates->LF13_AC - , my_rates->LF13_SiO2D - , my_rates->LF13_MgO - , my_rates->LF13_FeS - , my_rates->LF13_Al2O3 + , my_chemistry->F13_r0FeM + , my_chemistry->F13_r0Mg2SiO4 + , my_chemistry->F13_r0MgSiO3 + , my_chemistry->F13_r0Fe3O4 + , my_chemistry->F13_r0AC + , my_chemistry->F13_r0SiO2D + , my_chemistry->F13_r0Al2O3 + , my_rates->gr_N + ,&my_rates->gr_Size + ,&my_rates->gr_dT + , my_rates->gr_Td + , my_rates->loc_kpFeM + , my_rates->loc_kpMg2SiO4 + , my_rates->loc_kpMgSiO3 + , my_rates->loc_kpFeS + , my_rates->loc_kpreforg + , my_rates->loc_kpvolorg + , my_rates->loc_kpH2Oice + , my_rates->C30_kpSiM + , my_rates->C30_kpFeM + , my_rates->C30_kpMg2SiO4 + , my_rates->C30_kpMgSiO3 + , my_rates->C30_kpAC + , my_rates->C30_kpSiO2D + , my_rates->C30_kpMgO + , my_rates->C30_kpFeS + , my_rates->C30_kpAl2O3 + , my_rates->F13_kpFeM + , my_rates->F13_kpMg2SiO4 + , my_rates->F13_kpMgSiO3 + , my_rates->F13_kpFe3O4 + , my_rates->F13_kpAC + , my_rates->F13_kpSiO2D + , my_rates->F13_kpAl2O3 + , my_rates->gas_grain2 + ,&my_rates->gamma_isrf2 #endif ); @@ -716,7 +577,6 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -726,7 +586,7 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, -//#endif + gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *cooling_time, gr_float *RT_heating_rate, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) @@ -753,7 +613,6 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; -#ifdef GRACKLE_MD my_fields.DM_density = DM_density; my_fields.HDII_density = HDII_density; my_fields.HeHII_density = HeHII_density; @@ -790,7 +649,9 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, my_fields.MgO_density = MgO_density; my_fields.FeS_density = FeS_density; my_fields.Al2O3_density = Al2O3_density; -#endif + my_fields.reforg_density = reforg_density; + my_fields.volorg_density = volorg_density; + my_fields.H2Oice_density = H2Oice_density; my_fields.e_density = e_density; my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index fa213fd8..406e8a3c 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -48,13 +48,56 @@ extern void FORTRAN_NAME(calc_tdust_3d_g)( double *utem, double *uxyz, double *uaye, double *urho, double *utim, gr_float *gas_temp, gr_float *dust_temp, - int *iisrffield, gr_float* isrf_habing); + int *iisrffield, gr_float* isrf_habing + , int *imetal, int *idustfield, int *igrgr + , double *z_solar, gr_float *metal, gr_float *dust + , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 + , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 + , gr_float *reforg, gr_float *volorg, gr_float *H2Oice + , int *immulti, int *impop3, int *idspecies, int *itdspecies, int *idsub + , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 + , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS + , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice + , double *loc_r0FeM , double *loc_r0Mg2SiO4, double *loc_r0MgSiO3 , double *loc_r0FeS + , double *loc_r0reforg , double *loc_r0volorg , double *loc_r0H2Oice + , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 + , double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO, double *C30_fFeS, double *C30_fAl2O3 + , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 + , double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO, double *C30_r0FeS, double *C30_r0Al2O3 + , double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3, double *F13_fFe3O4 + , double *F13_fAC , double *F13_fSiO2D , double *F13_fAl2O3 + , double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3, double *F13_r0Fe3O4 + , double *F13_r0AC , double *F13_r0SiO2D , double *F13_r0Al2O3 + , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td + , double *loc_kpFeM , double *loc_kpMg2SiO4, double *loc_kpMgSiO3 , double *loc_kpFeS + , double *loc_kpreforg , double *loc_kpvolorg , double *loc_kpH2Oice + , double *C30_kpSiM, double *C30_kpFeM, double *C30_kpMg2SiO4, double *C30_kpMgSiO3 + , double *C30_kpAC, double *C30_kpSiO2D, double *C30_kpMgO, double *C30_kpFeS, double *C30_kpAl2O3 + , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 + , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 + , double *gasgr2a, double *gamma_isrf2a + , gr_float *SiM_temp, gr_float *FeM_temp, gr_float *Mg2SiO4_temp, gr_float *MgSiO3_temp, gr_float *Fe3O4_temp + , gr_float *AC_temp, gr_float *SiO2D_temp, gr_float *MgO_temp, gr_float *FeS_temp, gr_float *Al2O3_temp + , gr_float *reforg_temp, gr_float *volorg_temp, gr_float *H2Oice_temp ); int local_calculate_dust_temperature(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature) + gr_float *dust_temperature + , gr_float *SiM_temperature + , gr_float *FeM_temperature + , gr_float *Mg2SiO4_temperature + , gr_float *MgSiO3_temperature + , gr_float *Fe3O4_temperature + , gr_float *AC_temperature + , gr_float *SiO2D_temperature + , gr_float *MgO_temperature + , gr_float *FeS_temperature + , gr_float *Al2O3_temperature + , gr_float *reforg_temperature + , gr_float *volorg_temperature + , gr_float *H2Oice_temperature ) { if (!my_chemistry->use_grackle) @@ -63,6 +106,12 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, if (my_chemistry->dust_chemistry < 1 && my_chemistry->h2_on_dust < 1) return SUCCESS; + /* Check for a metal field. */ + + int metal_field_present = TRUE; + if (my_fields->metal_density == NULL) + metal_field_present = FALSE; + double co_length_units, co_density_units; if (my_units->comoving_coordinates == TRUE) { co_length_units = my_units->length_units; @@ -131,7 +180,123 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, temperature, dust_temperature, &my_chemistry->use_isrf_field, - my_fields->isrf_habing); + my_fields->isrf_habing + ,&metal_field_present + ,&my_chemistry->use_dust_density_field + ,&my_chemistry->grain_growth + ,&my_chemistry->SolarMetalFractionByMass + , my_fields->metal_density + , my_fields->dust_density + , my_fields->SiM_density + , my_fields->FeM_density + , my_fields->Mg2SiO4_density + , my_fields->MgSiO3_density + , my_fields->Fe3O4_density + , my_fields->AC_density + , my_fields->SiO2D_density + , my_fields->MgO_density + , my_fields->FeS_density + , my_fields->Al2O3_density + , my_fields->reforg_density + , my_fields->volorg_density + , my_fields->H2Oice_density + ,&my_chemistry->multi_metals + ,&my_chemistry->metal_pop3 + ,&my_chemistry->dust_species + ,&my_chemistry->dust_temperature_species + ,&my_chemistry->dust_sublimation + , my_fields->metal_loc + , my_fields->metal_C30 + , my_fields->metal_F13 + ,&my_chemistry->loc_fFeM + ,&my_chemistry->loc_fMg2SiO4 + ,&my_chemistry->loc_fMgSiO3 + ,&my_chemistry->loc_fFeS + ,&my_chemistry->loc_freforg + ,&my_chemistry->loc_fvolorg + ,&my_chemistry->loc_fH2Oice + , my_chemistry->loc_r0FeM + , my_chemistry->loc_r0Mg2SiO4 + , my_chemistry->loc_r0MgSiO3 + , my_chemistry->loc_r0FeS + , my_chemistry->loc_r0reforg + , my_chemistry->loc_r0volorg + , my_chemistry->loc_r0H2Oice + ,&my_chemistry->C30_fSiM + ,&my_chemistry->C30_fFeM + ,&my_chemistry->C30_fMg2SiO4 + ,&my_chemistry->C30_fMgSiO3 + ,&my_chemistry->C30_fAC + ,&my_chemistry->C30_fSiO2D + ,&my_chemistry->C30_fMgO + ,&my_chemistry->C30_fFeS + ,&my_chemistry->C30_fAl2O3 + , my_chemistry->C30_r0SiM + , my_chemistry->C30_r0FeM + , my_chemistry->C30_r0Mg2SiO4 + , my_chemistry->C30_r0MgSiO3 + , my_chemistry->C30_r0AC + , my_chemistry->C30_r0SiO2D + , my_chemistry->C30_r0MgO + , my_chemistry->C30_r0FeS + , my_chemistry->C30_r0Al2O3 + ,&my_chemistry->F13_fFeM + ,&my_chemistry->F13_fMg2SiO4 + ,&my_chemistry->F13_fMgSiO3 + ,&my_chemistry->F13_fFe3O4 + ,&my_chemistry->F13_fAC + ,&my_chemistry->F13_fSiO2D + ,&my_chemistry->F13_fAl2O3 + , my_chemistry->F13_r0FeM + , my_chemistry->F13_r0Mg2SiO4 + , my_chemistry->F13_r0MgSiO3 + , my_chemistry->F13_r0Fe3O4 + , my_chemistry->F13_r0AC + , my_chemistry->F13_r0SiO2D + , my_chemistry->F13_r0Al2O3 + , my_rates->gr_N + ,&my_rates->gr_Size + ,&my_rates->gr_dT + , my_rates->gr_Td + , my_rates->loc_kpFeM + , my_rates->loc_kpMg2SiO4 + , my_rates->loc_kpMgSiO3 + , my_rates->loc_kpFeS + , my_rates->loc_kpreforg + , my_rates->loc_kpvolorg + , my_rates->loc_kpH2Oice + , my_rates->C30_kpSiM + , my_rates->C30_kpFeM + , my_rates->C30_kpMg2SiO4 + , my_rates->C30_kpMgSiO3 + , my_rates->C30_kpAC + , my_rates->C30_kpSiO2D + , my_rates->C30_kpMgO + , my_rates->C30_kpFeS + , my_rates->C30_kpAl2O3 + , my_rates->F13_kpFeM + , my_rates->F13_kpMg2SiO4 + , my_rates->F13_kpMgSiO3 + , my_rates->F13_kpFe3O4 + , my_rates->F13_kpAC + , my_rates->F13_kpSiO2D + , my_rates->F13_kpAl2O3 + , my_rates->gas_grain2 + ,&my_rates->gamma_isrf2 + , SiM_temperature + , FeM_temperature + , Mg2SiO4_temperature + , MgSiO3_temperature + , Fe3O4_temperature + , AC_temperature + , SiO2D_temperature + , MgO_temperature + , FeS_temperature + , Al2O3_temperature + , reforg_temperature + , volorg_temperature + , H2Oice_temperature + ); free(temperature); @@ -140,11 +305,37 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, int calculate_dust_temperature(code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature) + gr_float *dust_temperature + , gr_float *SiM_temperature + , gr_float *FeM_temperature + , gr_float *Mg2SiO4_temperature + , gr_float *MgSiO3_temperature + , gr_float *Fe3O4_temperature + , gr_float *AC_temperature + , gr_float *SiO2D_temperature + , gr_float *MgO_temperature + , gr_float *FeS_temperature + , gr_float *Al2O3_temperature + , gr_float *reforg_temperature + , gr_float *volorg_temperature + , gr_float *H2Oice_temperature ) { if (local_calculate_dust_temperature( grackle_data, &grackle_rates, my_units, - my_fields, dust_temperature) == FAIL) { + my_fields, dust_temperature + , SiM_temperature + , FeM_temperature + , Mg2SiO4_temperature + , MgSiO3_temperature + , Fe3O4_temperature + , AC_temperature + , SiO2D_temperature + , MgO_temperature + , FeS_temperature + , Al2O3_temperature + , reforg_temperature + , volorg_temperature + , H2Oice_temperature ) == FAIL) { fprintf(stderr, "Error in local_calculate_dust_temperature.\n"); return FAIL; } diff --git a/src/clib/calculate_gamma.c b/src/clib/calculate_gamma.c index 5834db0d..6637c802 100644 --- a/src/clib/calculate_gamma.c +++ b/src/clib/calculate_gamma.c @@ -127,6 +127,7 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, //#endif gr_float *e_density, gr_float *metal_density, gr_float *my_gamma) @@ -187,6 +188,9 @@ int _calculate_gamma(chemistry_data *my_chemistry, my_fields.MgO_density = MgO_density; my_fields.FeS_density = FeS_density; my_fields.Al2O3_density = Al2O3_density; + my_fields.reforg_density = reforg_density; + my_fields.volorg_density = volorg_density; + my_fields.H2Oice_density = H2Oice_density; #endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/calculate_pressure.c b/src/clib/calculate_pressure.c index 2a7eb438..2480e136 100644 --- a/src/clib/calculate_pressure.c +++ b/src/clib/calculate_pressure.c @@ -128,6 +128,7 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, //#endif gr_float *e_density, gr_float *metal_density, gr_float *pressure) @@ -188,6 +189,9 @@ int _calculate_pressure(chemistry_data *my_chemistry, my_fields.MgO_density = MgO_density; my_fields.FeS_density = FeS_density; my_fields.Al2O3_density = Al2O3_density; + my_fields.reforg_density = reforg_density; + my_fields.volorg_density = volorg_density; + my_fields.H2Oice_density = H2Oice_density; #endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/calculate_temperature.c b/src/clib/calculate_temperature.c index c491a851..bff5e555 100644 --- a/src/clib/calculate_temperature.c +++ b/src/clib/calculate_temperature.c @@ -235,6 +235,7 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, //#endif gr_float *e_density, gr_float *metal_density, gr_float *temperature) @@ -295,6 +296,9 @@ int _calculate_temperature(chemistry_data *my_chemistry, my_fields.MgO_density = MgO_density; my_fields.FeS_density = FeS_density; my_fields.Al2O3_density = Al2O3_density; + my_fields.reforg_density = reforg_density; + my_fields.volorg_density = volorg_density; + my_fields.H2Oice_density = H2Oice_density; #endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index c92fba96..49750eff 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1,6 +1,5 @@ #include "phys_const.def" -!!#define CHEM_DEBUG !======================================================================= !///////////////////// SUBROUTINE COOL1D_MULTI_G \\\\\\\\\\\\\\\\\\\\\ @@ -56,6 +55,7 @@ subroutine cool1d_multi_g( & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , cieY06a & , LH2_N, LH2_Size & , LH2_D, LH2_T, LH2_H @@ -87,64 +87,34 @@ subroutine cool1d_multi_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice + & , gasgr2a, gamma_isrf2a #endif & ) @@ -204,10 +174,12 @@ subroutine cool1d_multi_g( & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) #endif @@ -314,75 +286,38 @@ subroutine cool1d_multi_g( real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer impop3 - real*8 C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + integer immulti, impop3, idspecies, itdspecies, idsub + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - integer C30_N(3), C30_Size - real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT - real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) - & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) - & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) - & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) - & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) - real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) - & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) - & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) - & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) - & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) - real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) - & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) - & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) - & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) - & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) - real*8 F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - integer F13_N(3), F13_Size - real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT - real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) - & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) - & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) - & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) - & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) - real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) - & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) - & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) - & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) - & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) - real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) - & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) - & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) - & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) - & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) real*8 logdom, logT(in), logTcmb(in), logrho(in) & , logH(in), logH2I(in), logHDI(in) & , logH2(in), logCI(in), logCII(in), logOI(in) @@ -395,17 +330,50 @@ subroutine cool1d_multi_g( real*8 Ldst(in), alpha(in), alphad(in) real*8 lshield_con(in), tau_con(in) real*8 log_a, log_L, log_G - real*8 LC30(in), GC30(in), OC30(in) - real*8 LF13(in), GF13(in), OF13(in) ! grain growth - real*8 FC30_SiM(in), FC30_FeM(in), FC30_Mg2SiO4(in) - & , FC30_MgSiO3(in), FC30_Fe3O4(in), FC30_AC(in) - & , FC30_SiO2D(in), FC30_MgO(in), FC30_FeS(in) - & , FC30_Al2O3(in) - real*8 FF13_SiM(in), FF13_FeM(in), FF13_Mg2SiO4(in) - & , FF13_MgSiO3(in), FF13_Fe3O4(in), FF13_AC(in) - & , FF13_SiO2D(in), FF13_MgO(in), FF13_FeS(in) - & , FF13_Al2O3(in) + real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) + & , sgMgSiO3(in), sgFe3O4(in), sgAC(in) + & , sgSiO2D(in), sgMgO(in), sgFeS(in) + & , sgAl2O3(in) + & , sgreforg(in), sgvolorg(in), sgH2Oice(in) + & , sgtot(in) + real*8 alSiM(gr_N(2),in), alFeM(gr_N(2),in) + & , alMg2SiO4(gr_N(2),in), alMgSiO3(gr_N(2),in) + & , alFe3O4(gr_N(2),in), alAC(gr_N(2),in) + & , alSiO2D(gr_N(2),in), alMgO(gr_N(2),in) + & , alFeS(gr_N(2),in), alAl2O3(gr_N(2),in) + & , alreforg(gr_N(2),in) + & , alvolorg(gr_N(2),in), alH2Oice(gr_N(2),in) + & , altot(gr_N(2),in) + real*8 kpSiM(in), kpFeM(in), kpMg2SiO4(in) + & , kpMgSiO3(in), kpFe3O4(in), kpAC(in) + & , kpSiO2D(in), kpMgO(in), kpFeS(in) + & , kpAl2O3(in) + & , kpreforg(in), kpvolorg(in), kpH2Oice(in) + & , kptot(in) +! grain temperature + real*8 tSiM(in), tFeM(in), tMg2SiO4(in) + & , tMgSiO3(in), tFe3O4(in), tAC(in) + & , tSiO2D(in), tMgO(in), tFeS(in) + & , tAl2O3(in) + & , treforg(in), tvolorg(in), tH2Oice(in) + real*8 gasgr2a(nratec), gamma_isrf2a + real*8 gasSiM(in), gasFeM(in), gasMg2SiO4(in) + & , gasMgSiO3(in), gasFe3O4(in), gasAC(in) + & , gasSiO2D(in), gasMgO(in), gasFeS(in) + & , gasAl2O3(in) + & , gasreforg(in), gasvolorg(in), gasH2Oice(in) + real*8 gasgr_tSiM(in), gasgr_tFeM(in), gasgr_tMg2SiO4(in) + & , gasgr_tMgSiO3(in), gasgr_tFe3O4(in), gasgr_tAC(in) + & , gasgr_tSiO2D(in), gasgr_tMgO(in), gasgr_tFeS(in) + & , gasgr_tAl2O3(in) + & , gasgr_treforg(in), gasgr_tvolorg(in), gasgr_tH2Oice(in) + real*8 mygisrf(in), fv2k, fac + real*8 gisrfSiM(in), gisrfFeM(in), gisrfMg2SiO4(in) + & , gisrfMgSiO3(in), gisrfFe3O4(in), gisrfAC(in) + & , gisrfSiO2D(in), gisrfMgO(in), gisrfFeS(in) + & , gisrfAl2O3(in) + & , gisrfreforg(in), gisrfvolorg(in), gisrfH2Oice(in) #endif ! Iteration mask @@ -417,11 +385,8 @@ subroutine cool1d_multi_g( integer iter_tgas real*8 tgas_err, tgas0 #endif /* NOT important */ -#ifdef CHEM_DEBUG - integer, parameter :: iref = 1 - integer, parameter :: jref = 1 - integer, parameter :: kref = 1 -#endif +! debug + real*8 edotunit !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -760,10 +725,6 @@ subroutine cool1d_multi_g( & ) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'pri', tgas(i), edot(i) -#endif #ifdef UNUSED if (edot(i) .ne. edot(i)) then @@ -816,11 +777,6 @@ subroutine cool1d_multi_g( LH2(i) = - (L - G) / dom * H2I(i,j,k)/2.d0 if (LH2(i) .ne. LH2(i)) LH2(i) = 0.d0 edot(i) = edot(i) + LH2(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'H2 ', logH2I(i), logdvdr(i), logT(i), logH(i) - & , L * coolunit -#endif endif endif @@ -1013,10 +969,6 @@ subroutine cool1d_multi_g( edot(i) = ciefudge*(edot(i) - & H2I(i,j,k)*(d(i,j,k)*cieco(i))) #endif /* USE_YOSHIDA06 */ -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'CIE', LCIE(i), edot(i) -#endif endif endif enddo @@ -1054,10 +1006,6 @@ subroutine cool1d_multi_g( LHD(i) = - (L - G) / dom * HDI(i,j,k)/3.d0 if (LHD(i) .ne. LHD(i)) LHD(i) = 0.d0 edot(i) = edot(i) + LHD(i) !!!! CAUTION !!!! -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'HD ', LHD(i), edot(i) -#endif endif endif @@ -1096,8 +1044,72 @@ subroutine cool1d_multi_g( #endif /* USE_CHIAKI_WISE2019 */ endif +! Compute grain size increment + + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then + + call calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal, metal_loc, metal_C30, metal_F13 + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC + & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 + & , sgreforg, sgvolorg, sgH2Oice, sgtot + & , alSiM, alFeM, alMg2SiO4, alMgSiO3, alFe3O4, alAC + & , alSiO2D, alMgO, alFeS, alAl2O3 + & , alreforg, alvolorg, alH2Oice, altot + & ) + + endif + ! Calculate dust to gas ratio + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then + do i = is+1, ie+1 + if ( itmask(i) ) then + dust(i,j,k) = + & SiM (i,j,k) + & + FeM (i,j,k) + & + Mg2SiO4 (i,j,k) + & + MgSiO3 (i,j,k) + & + Fe3O4 (i,j,k) + & + AC (i,j,k) + & + SiO2D (i,j,k) + & + MgO (i,j,k) + & + FeS (i,j,k) + & + Al2O3 (i,j,k) + & + reforg (i,j,k) + & + volorg (i,j,k) + & + H2Oice (i,j,k) + endif + enddo + endif + if (anydust .or. (igammah .gt. 0)) then if (idustfield .gt. 0) then do i = is+1, ie+1 @@ -1132,268 +1144,276 @@ subroutine cool1d_multi_g( endif endif -#ifdef GRACKLE_MD + if (anydust .or. (igammah .gt. 1)) then + do i = is+1, ie+1 + if ( itmask(i) ) then -! Compute grain size increment + if (idspecies .eq. 0 ) then + if (idustfield .gt. 0) then + mygisrf(i) = gamma_isrfa + & * fgr / dust2gas(i) * metallicity(i) + !! correct with the depletion or enhancement of condensation rate. +!! write(*,*) 'a', mygisrf(i) + else + mygisrf(i) = gamma_isrfa + endif - if (anydust) then - if (impop3 .gt. 0) then + else ! idspecies - call calc_grain_size_increment_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , metal, metal_C30, metal_F13 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & ) + if (itdspecies .eq. 0) then + + mygisrf(i) = gamma_isrf2a * sgtot(i) + !! in UV, absorption coefficient Q ~ 1 (Goldsmith 2001) + !! so we use the geometrical cross-section of grains [cgs] +!! write(*,*) 'b', mygisrf(i) / dust2gas(i) + + else + + gisrfSiM (i) = gamma_isrf2a * sgSiM (i) + gisrfFeM (i) = gamma_isrf2a * sgFeM (i) + gisrfMg2SiO4 (i) = gamma_isrf2a * sgMg2SiO4 (i) + gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) + gisrfFe3O4 (i) = gamma_isrf2a * sgFe3O4 (i) + gisrfAC (i) = gamma_isrf2a * sgAC (i) + gisrfSiO2D (i) = gamma_isrf2a * sgSiO2D (i) + gisrfMgO (i) = gamma_isrf2a * sgMgO (i) + gisrfFeS (i) = gamma_isrf2a * sgFeS (i) + gisrfAl2O3 (i) = gamma_isrf2a * sgAl2O3 (i) + gisrfreforg (i) = gamma_isrf2a * sgreforg (i) + gisrfvolorg (i) = gamma_isrf2a * sgvolorg (i) + gisrfH2Oice (i) = gamma_isrf2a * sgH2Oice (i) + + endif + + endif ! idspecies endif + enddo endif -#endif ! --- Gas to grain heat transfer --- if (anydust) then -#ifdef GRACKLE_MD - if ( impop3 .eq. 0 ) then - do i = is+1, ie+1 - if ( itmask(i) ) then - - call interpolate_2D_g( - & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, - & grain_T, grain_dT, int8(grain_Size), - & Tgrain, tdust(i)) - - endif - enddo - endif -#else ! Look up gas/grain heat transfer rates do i = is+1, ie+1 if ( itmask(i) ) then + + if(idspecies .eq. 0) then + gasgr(i) = gasgra(indixe(i)) + tdef(i) & *(gasgra(indixe(i)+1) -gasgra(indixe(i))) - gasgr_tdust(i) = fgr * gasgr(i) * coolunit / mh - endif - enddo -! Compute dust temperature +!! gasgr_tdust(i) = fgr * gasgr(i) * coolunit / mh + gasgr_tdust(i) = (dust2gas(i) / metallicity(i)) + & * gasgr(i) * coolunit / mh + !! apply to (idustfield .eq. 1) GC20200701 +! write(*,*) 'a', gasgr(i), gasgr_tdust(i) - call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, - & gamma_isrfa, myisrf, itmask, comp2, in, is, ie, j, k) -#endif - -! Calculate dust cooling rate + else ! idspecies -#ifdef GRACKLE_MD - do i = is+1, ie+1 - if ( itmask(i) ) then + fv2k = gasgr2a(indixe(i)) + tdef(i) + & *(gasgr2a(indixe(i)+1) -gasgr2a(indixe(i))) - call interpolate_2D_g( - & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, - & grain_T, grain_dT, int8(grain_Size), - & Lgrain, log_L) - Ldst(i) = 1.d1**(log_L) + fac = coolunit / mh - if (icmbTfloor .eq. 1) then - call interpolate_2D_g( - & logrho(i), logTcmb(i), int8(grain_N), grain_D, grain_dD, - & grain_T, grain_dT, int8(grain_Size), - & Lgrain, log_G) - Ldst(i) = Ldst(i) - 1.d1**(log_G) - endif + if ( itdspecies .eq. 0 ) then - Ldst(i) = - Ldst(i) / (dom * dom) - & * metal_loc(i,j,k)/(0.02d0*d(i,j,k)) + gasgr(i) = fv2k * sgtot(i) - endif - enddo + gasgr_tdust(i) = gasgr(i) * fac +! write(*,*) 'b', gasgr(i) +! & , gasgr_tdust(i) , dust2gas(i) - if ( impop3 .gt. 0 ) then + + else - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , LC30 - & ) - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 - & , LF13 - & ) + gasSiM (i) = fv2k * sgSiM (i) + gasFeM (i) = fv2k * sgFeM (i) + gasMg2SiO4 (i) = fv2k * sgMg2SiO4 (i) + gasMgSiO3 (i) = fv2k * sgMgSiO3 (i) + gasFe3O4 (i) = fv2k * sgFe3O4 (i) + gasAC (i) = fv2k * sgAC (i) + gasSiO2D (i) = fv2k * sgSiO2D (i) + gasMgO (i) = fv2k * sgMgO (i) + gasFeS (i) = fv2k * sgFeS (i) + gasAl2O3 (i) = fv2k * sgAl2O3 (i) + gasreforg (i) = fv2k * sgreforg (i) + gasvolorg (i) = fv2k * sgvolorg (i) + gasH2Oice (i) = fv2k * sgH2Oice (i) + + gasgr_tSiM (i) = gasSiM (i) * fac + gasgr_tFeM (i) = gasFeM (i) * fac + gasgr_tMg2SiO4 (i) = gasMg2SiO4 (i) * fac + gasgr_tMgSiO3 (i) = gasMgSiO3 (i) * fac + gasgr_tFe3O4 (i) = gasFe3O4 (i) * fac + gasgr_tAC (i) = gasAC (i) * fac + gasgr_tSiO2D (i) = gasSiO2D (i) * fac + gasgr_tMgO (i) = gasMgO (i) * fac + gasgr_tFeS (i) = gasFeS (i) * fac + gasgr_tAl2O3 (i) = gasAl2O3 (i) * fac + gasgr_treforg (i) = gasreforg (i) * fac + gasgr_tvolorg (i) = gasvolorg (i) * fac + gasgr_tH2Oice (i) = gasH2Oice (i) * fac - if (icmbTfloor .eq. 1) then - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logTcmb - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , GC30 - & ) - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logTcmb - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 - & , GF13 - & ) - do i = is+1, ie+1 - if ( itmask(i) ) then - LC30(i) = LC30(i) - GC30(i) - LF13(i) = LF13(i) - GF13(i) - endif - enddo - endif - - do i = is+1, ie+1 - if ( itmask(i) ) then - Ldst(i) = Ldst(i) - - & ( LC30(i) * metal_C30(i,j,k) - & + LF13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / (dom * dom) endif - enddo - endif !! impop3 + endif ! idspecies - do i = is+1, ie+1 - if ( itmask(i) ) then - edot(i) = edot(i) + Ldst(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'dst', Ldst(i), edot(i) -#endif endif enddo -#else +!! do i = is+1, ie+1 +!! if ( itmask(i) ) then +!! do item = 1, gr_N(2) +!! write(*,*) 1.d1**gr_Td(item) +!! & , altot(item,i) / metallicity(i) +!! enddo +!! endif +!! enddo + + +! Compute dust temperature + + if (itdspecies .eq. 0) then + + call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, + & mygisrf, myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) + +!! write(*,*) tdust, kptot + + else + + call calc_tdust_1d_g(tSiM , tgas, mynh, gasgr_tdust, + & gisrfSiM , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) + + call calc_tdust_1d_g(tFeM , tgas, mynh, gasgr_tdust, + & gisrfFeM , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) + + call calc_tdust_1d_g(tMg2SiO4 , tgas, mynh, gasgr_tdust, + & gisrfMg2SiO4 , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) + + call calc_tdust_1d_g(tMgSiO3 , tgas, mynh, gasgr_tdust, + & gisrfMgSiO3 , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) + + call calc_tdust_1d_g(tFe3O4 , tgas, mynh, gasgr_tdust, + & gisrfFe3O4 , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) + + call calc_tdust_1d_g(tAC , tgas, mynh, gasgr_tdust, + & gisrfAC , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) + + call calc_tdust_1d_g(tSiO2D , tgas, mynh, gasgr_tdust, + & gisrfSiO2D , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) + + call calc_tdust_1d_g(tMgO , tgas, mynh, gasgr_tdust, + & gisrfMgO , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) + + call calc_tdust_1d_g(tFeS , tgas, mynh, gasgr_tdust, + & gisrfFeS , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) + + call calc_tdust_1d_g(tAl2O3 , tgas, mynh, gasgr_tdust, + & gisrfAl2O3 , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) + + call calc_tdust_1d_g(treforg , tgas, mynh, gasgr_tdust, + & gisrfreforg , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) + + call calc_tdust_1d_g(tvolorg , tgas, mynh, gasgr_tdust, + & gisrfvolorg , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) + + call calc_tdust_1d_g(tH2Oice , tgas, mynh, gasgr_tdust, + & gisrfH2Oice , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) + +! write(*,*) tSiM , kpSiM +! write(*,*) tFeM , kpFeM +! write(*,*) tMg2SiO4 , kpMg2SiO4 +! write(*,*) tMgSiO3 , kpMgSiO3 +! write(*,*) tFe3O4 , kpFe3O4 +! write(*,*) tAC , kpAC +! write(*,*) tSiO2D , kpSiO2D +! write(*,*) tMgO , kpMgO +! write(*,*) tFeS , kpFeS +! write(*,*) tAl2O3 , kpAl2O3 +! write(*,*) treforg , kpreforg +! write(*,*) tvolorg , kpvolorg +! write(*,*) tH2Oice , kpH2Oice + + endif + +! Calculate dust cooling rate do i = is+1, ie+1 if ( itmask(i) ) then + + if (idspecies .eq. 0) then + edot(i) = edot(i) - & gasgr(i) * (tgas(i) - tdust(i)) * & dust2gas(i) * rhoH(i) * rhoH(i) + +! write(*,*) 'a', gasgr(i) / metallicity(i) / fgr +! & * dust2gas(i) * rhoH(i) +! & , tgas(i) , tdust(i) +! & , rhoH(i) + + else ! idspecies + + if (itdspecies .eq. 0) then + Ldst(i) = - gasgr(i) * (tgas(i) - tdust(i)) + & * d(i,j,k) * rhoH(i) + +! write(*,*) 'b', gasgr(i) +! & , (tgas(i)-tdust(i)) +! & , d(i,j,k) +! & , rhoH(i) + else + Ldst(i) = - gasgr(i) * ( + & (tgas(i) - tSiM (i)) + & + (tgas(i) - tFeM (i)) + & + (tgas(i) - tMg2SiO4 (i)) + & + (tgas(i) - tMgSiO3 (i)) + & + (tgas(i) - tFe3O4 (i)) + & + (tgas(i) - tAC (i)) + & + (tgas(i) - tSiO2D (i)) + & + (tgas(i) - tMgO (i)) + & + (tgas(i) - tFeS (i)) + & + (tgas(i) - tAl2O3 (i)) + & + (tgas(i) - treforg (i)) + & + (tgas(i) - tvolorg (i)) + & + (tgas(i) - tH2Oice (i)) + & ) * d(i,j,k) * rhoH(i) + endif + + edot(i) = edot(i) + Ldst(i) + + + endif ! idspecies + endif enddo -#endif endif -#ifdef GRACKLE_MD - ! Compute continuum opacity do i = is+1, ie+1 if ( itmask(i) ) then + !! primordial continuum opscity !! call interpolate_2D_g( & logrho(i), logT(i), int8(alphap_N), alphap_D, alphap_dD, & alphap_T, alphap_dT, int8(alphap_Size), @@ -1404,89 +1424,44 @@ subroutine cool1d_multi_g( enddo if (anydust) then - do i = is+1, ie+1 if ( itmask(i) ) then - call interpolate_2D_g( - & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, - & grain_T, grain_dT, int8(grain_Size), - & Ograin, log_a) + if (itdspecies .eq. 0) then - alpha(i) = alpha(i) + 1.d1**log_a - & *metal_loc(i,j,k)/(0.02d0*d(i,j,k)) + alphad(i) = kptot(i) - endif - enddo + else - if ( impop3 .gt. 0 ) then + alphad(i) = kpSiM (i) + & + kpFeM (i) + & + kpMg2SiO4 (i) + & + kpMgSiO3 (i) + & + kpFe3O4 (i) + & + kpAC (i) + & + kpSiO2D (i) + & + kpMgO (i) + & + kpFeS (i) + & + kpAl2O3 (i) + & + kpreforg (i) + & + kpvolorg (i) + & + kpH2Oice (i) - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , OC30 - & ) - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , OF13 - & ) + endif - do i = is+1, ie+1 - if ( itmask(i) ) then - alpha(i) = alpha(i) + - & ( OC30(i) * metal_C30(i,j,k) - & + OF13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) - endif - enddo +!! write(*,*) tdust(i), alphad(i), d(i,j,k)*dom*mh + alphad(i) = alphad(i) * d(i,j,k)*dom*mh - endif !! impop3 + endif + enddo endif !! anydust do i = is+1, ie+1 if ( itmask(i) ) then - tau_con(i) = alpha(i) * lshield_con(i) + tau_con(i) = (alpha(i) + alphad(i)) * lshield_con(i) endif enddo -#endif ! --- Compute (external) radiative heating terms --- ! Photoionization heating @@ -1501,10 +1476,6 @@ subroutine cool1d_multi_g( & + piHeI *HeI (i,j,k)*0.25_DKIND ! pi of HeI & + piHeII*HeII(i,j,k)*0.25_DKIND ! pi of HeII & )/dom -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'rs ', piHI, edot(i) -#endif end if enddo @@ -1537,10 +1508,6 @@ subroutine cool1d_multi_g( & + piHeI * HeI(i,j,k)*0.25_DKIND & + piHeII*HeII(i,j,k)*0.25_DKIND & )/dom -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'ss ', piHI, edot(i) -#endif endif enddo @@ -1594,10 +1561,6 @@ subroutine cool1d_multi_g( & + piHeI * HeI(i,j,k)*0.25_DKIND* fSShHeI & + piHeII*HeII(i,j,k)*0.25_DKIND & )/dom -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'rad', piHI, edot(i) -#endif endif enddo @@ -1650,10 +1613,6 @@ subroutine cool1d_multi_g( & piHi * HI (i,j,k)* fSShHI & + piHeI * HeI(i,j,k)* fSShHeI & )/dom -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'ss2', piHI, edot(i) -#endif ! ! Ignoring HeII heating (HeII heating rate -> 0) ! @@ -1678,10 +1637,6 @@ subroutine cool1d_multi_g( & priPar1, priPar2, priPar3, & priDataSize, priCooling, priHeating, & itmask) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'clo', ispecies, edot(i) -#endif ! Calculate electron density from mean molecular weight @@ -1752,10 +1707,6 @@ subroutine cool1d_multi_g( if (itmask(i)) then edot(i) = edot(i) + gammaha_eff(i) * rhoH(i) * & dom_inv * dust2gas(i) / fgr -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'gmh', gammaha_eff(i), edot(i) -#endif endif enddo endif @@ -1777,10 +1728,6 @@ subroutine cool1d_multi_g( edot(i) = edot(i) - & regr(i) * (myisrf(i)*dom_inv / myde(i))**grbeta * & myde(i) * rhoH(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'erd', regr(i), edot(i) -#endif endif enddo @@ -1801,10 +1748,6 @@ subroutine cool1d_multi_g( & - comp_xraya * (tgas(i) - comp_temp) * myde(i)*dom_inv -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'com', comp1, edot(i) -#endif endif enddo @@ -1815,10 +1758,6 @@ subroutine cool1d_multi_g( if (itmask(i)) then edot(i) = edot(i) + real(ipiht, DKIND) * photogamma(i,j,k) & / coolunit * HI(i,j,k) / dom -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'pg ', photogamma(i,j,k), edot(i) -#endif #ifdef UNUSED if (edot(i) .ne. edot(i)) then @@ -1883,10 +1822,6 @@ subroutine cool1d_multi_g( LCI(i) = - (L - G) / dom * CI(i,j,k)/12.d0 if (LCI(i) .ne. LCI(i)) LCI(i) = 0.d0 edot(i) = edot(i) + LCI(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'CI ', LCI(i), edot(i) -#endif endif if (logCII(i) .gt. - 8.d0) then @@ -1911,10 +1846,6 @@ subroutine cool1d_multi_g( LCII(i) = - (L - G) / dom * CII(i,j,k)/12.d0 if (LCII(i) .ne. LCII(i)) LCII(i) = 0.d0 edot(i) = edot(i) + LCII(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'CII', LCII(i), edot(i) -#endif endif if (logOI(i) .gt. - 8.d0) then @@ -1939,10 +1870,6 @@ subroutine cool1d_multi_g( LOI(i) = - (L - G) / dom * OI(i,j,k)/16.d0 if (LOI(i) .ne. LOI(i)) LOI(i) = 0.d0 edot(i) = edot(i) + LOI(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'OI ', LOI(i), edot(i) -#endif endif endif @@ -2010,10 +1937,6 @@ subroutine cool1d_multi_g( LCO(i) = - (L - G) / dom * CO(i,j,k)/28.d0 if (LCO(i) .ne. LCO(i)) LCO(i) = 0.d0 edot(i) = edot(i) + LCO(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'CO ', LCO(i), edot(i) -#endif endif if (logOH(i) .gt. - 13.d0) then @@ -2038,10 +1961,6 @@ subroutine cool1d_multi_g( LOH(i) = - (L - G) / dom * OH(i,j,k)/17.d0 if (LOH(i) .ne. LOH(i)) LOH(i) = 0.d0 edot(i) = edot(i) + LOH(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'OH ', LOH(i), edot(i) -#endif endif if (logH2O(i) .gt. - 8.d0) then @@ -2066,10 +1985,6 @@ subroutine cool1d_multi_g( LH2O(i) = - (L - G) / dom * H2O(i,j,k)/18.d0 if (LH2O(i) .ne. LH2O(i)) LH2O(i) = 0.d0 edot(i) = edot(i) + LH2O(i) -#ifdef CHEM_DEBUG - if((i.eq.iref).and.(j.eq.jref).and.(k.eq.kref)) - & write(*,*) 'H2O', LH2O(i), edot(i) -#endif endif endif @@ -2080,24 +1995,6 @@ subroutine cool1d_multi_g( #endif endif ! imcool -#ifdef GRACKLE_MD - -! Continuum opacity - - do i = is+1, ie+1 - if ( itmask(i) ) then - if ( tau_con(i) .gt. 1.d0 ) then -! if ( tau_con(i) .lt. 1.d2 ) then -!! edot(i) = edot(i) * exp(-tau_con(i)) - edot(i) = edot(i) / (tau_con(i)*tau_con(i)) -! else -! edot(i) = 0.d0 -! endif - endif - end if - enddo -#endif - ! Add user-provided volumetric and/or specific heating terms if (iVheat .eq. 1) then @@ -2121,6 +2018,23 @@ subroutine cool1d_multi_g( endif +#ifdef GRACKLE_MD + +! Continuum opacity + + do i = is+1, ie+1 + if ( itmask(i) ) then + if ( tau_con(i) .gt. 1.d0 ) then + if ( tau_con(i) .lt. 1.d2 ) then + edot(i) = edot(i) * tau_con(i)**(-2.d0) + else + edot(i) = 0.d0 + endif + endif + end if + enddo +#endif + ! Set tgasold do i=is+1, ie+1 @@ -2129,31 +2043,53 @@ subroutine cool1d_multi_g( end if enddo -!#ifdef CHEM_DEBUG -! output cooling rate for debug -!!! write(*,*) coolunit*dom/mh = vbase1**2 / tbase1 -!!! = 2.5444239786382621E-004 +!!!!! output cooling rate for debug + edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 do i = is+1, ie+1 if ( itmask(i) ) then + if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then + +! write(*,'(16E12.5)') d(i,j,k)*dom +! & , tSiM (i), tFeM (i), tMg2SiO4 (i) +! & , tMgSiO3 (i), tFe3O4 (i), tAC (i) +! & , tSiO2D (i), tMgO (i), tFeS (i) +! & , tAl2O3 (i), treforg (i) +! & , tvolorg (i), tH2Oice (i), tdust (i) +! & , tgas(i) +! write(*,'(15E12.5)') d(i,j,k)*dom +! & , sgSiM (i), sgFeM (i), sgMg2SiO4 (i) +! & , sgMgSiO3 (i), sgFe3O4 (i), sgAC (i) +! & , sgSiO2D (i), sgMgO (i), sgFeS (i) +! & , sgAl2O3 (i), sgreforg (i) +! & , sgvolorg (i), sgH2Oice (i), sgtot (i) +! do item = 1, gr_N(2) +! write(*,'(F5.2, 14E9.2)') gr_Td(item) +! & , alSiM(item,i), alFeM(item,i) +! & , alMg2SiO4(item,i), alMgSiO3(item,i) +! & , alFe3O4(item,i), alAC(item,i) +! & , alSiO2D(item,i), alMgO(item,i) +! & , alFeS(item,i), alAl2O3(item,i) +! & , alreforg(item,i) +! & , alvolorg(item,i), alH2Oice(item,i) +! & , altot(item,i) +! enddo + +! write(*,*) d(i,j,k)*dom, tgas(i) +! & , LH2 (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LHD (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LCI (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LCII(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LOI (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LCO (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LOH (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LH2O(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , Ldst(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LCIE(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , tau_con(i) -! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -! write(*,*) 0.75*d(i,j,k)*dom, tgas(i) -! & , LH2 (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LHD (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LCI (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LCII(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LOI (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LCO (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LOH (i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LH2O(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , Ldst(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , LCIE(i)/d(i,j,k)*2.5444239786382621E-004 * exp(-tau_con(i)) -! & , tau_con(i) -! endif - + endif endif enddo -!#endif return end diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index bd9c86a8..37358774 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -44,6 +44,7 @@ subroutine cool_multi_time_g( & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , cieY06a & , LH2_N, LH2_Size & , LH2_D, LH2_T, LH2_H @@ -75,64 +76,31 @@ subroutine cool_multi_time_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , gasgr2a, gamma_isrf2a #endif & ) @@ -213,10 +181,12 @@ subroutine cool_multi_time_g( & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) real*8 cieY06a(nratec) integer LH2_N(3), LH2_Size real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) @@ -250,75 +220,45 @@ subroutine cool_multi_time_g( real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer impop3 - real*8 C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + integer immulti, impop3, idspecies, itdspecies, idsub + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - integer C30_N(3), C30_Size - real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT - real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) - & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) - & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) - & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) - & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) - real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) - & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) - & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) - & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) - & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) - real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) - & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) - & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) - & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) - & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) - real*8 F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - integer F13_N(3), F13_Size - real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT - real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) - & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) - & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) - & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) - & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) - real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) - & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) - & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) - & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) - & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) - real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) - & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) - & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) - & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) - & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) +! grain temperature + real*8 tSiM(in), tFeM(in), tMg2SiO4(in) + & , tMgSiO3(in), tFe3O4(in), tAC(in) + & , tSiO2D(in), tMgO(in), tFeS(in) + & , tAl2O3(in) + & , treforg(in), tvolorg(in), tH2Oice(in) + real*8 gasgr2a(nratec), gamma_isrf2a #endif ! Cloudy cooling data @@ -437,6 +377,9 @@ subroutine cool_multi_time_g( dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) enddo endif + if (imchem .eq. 1) then +!!!!!!!!!!!! CHANGE-ME + endif enddo #ifdef _OPENMP !$omp end parallel do @@ -525,6 +468,7 @@ subroutine cool_multi_time_g( & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , cieY06a & , LH2_N, LH2_Size & , LH2_D, LH2_T, LH2_H @@ -556,64 +500,34 @@ subroutine cool_multi_time_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice + & , gasgr2a, gamma_isrf2a #endif & ) @@ -695,6 +609,9 @@ subroutine cool_multi_time_g( dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) enddo endif + if (imchem .eq. 1) then +!!!!!!!!!!! CHANGE-ME + endif enddo #ifdef _OPENMP !$omp end parallel do diff --git a/src/clib/dust_const.def b/src/clib/dust_const.def new file mode 100644 index 00000000..24fdd2c9 --- /dev/null +++ b/src/clib/dust_const.def @@ -0,0 +1,14 @@ + +#define sSiM 2.34118d0 +#define sFeM 7.95995d0 +#define sMg2SiO4 3.22133d0 +#define sMgSiO3 3.20185d0 +#define sFe3O4 5.25096d0 +#define sAC 2.27949d0 +#define sSiO2D 2.66235d0 +#define sMgO 3.58157d0 +#define sFeS 4.87265d0 +#define sAl2O3 4.01610d0 +#define sreforg 1.5d0 +#define svolorg 1.0d0 +#define sH2Oice 0.92d0 diff --git a/src/clib/grackle.h b/src/clib/grackle.h index 8771a215..f7ba57c1 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -63,6 +63,7 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, //#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, //#ifdef GRACKLE_MD @@ -104,6 +105,7 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, //#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *cooling_time, gr_float *RT_heating_rate, @@ -111,13 +113,39 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, int calculate_dust_temperature(code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature); + gr_float *dust_temperature + , gr_float *SiM_temperature + , gr_float *FeM_temperature + , gr_float *Mg2SiO4_temperature + , gr_float *MgSiO3_temperature + , gr_float *Fe3O4_temperature + , gr_float *AC_temperature + , gr_float *SiO2D_temperature + , gr_float *MgO_temperature + , gr_float *FeS_temperature + , gr_float *Al2O3_temperature + , gr_float *reforg_temperature + , gr_float *volorg_temperature + , gr_float *H2Oice_temperature ); int local_calculate_dust_temperature(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature); + gr_float *dust_temperature + , gr_float *SiM_temperature + , gr_float *FeM_temperature + , gr_float *Mg2SiO4_temperature + , gr_float *MgSiO3_temperature + , gr_float *Fe3O4_temperature + , gr_float *AC_temperature + , gr_float *SiO2D_temperature + , gr_float *MgO_temperature + , gr_float *FeS_temperature + , gr_float *Al2O3_temperature + , gr_float *reforg_temperature + , gr_float *volorg_temperature + , gr_float *H2Oice_temperature ); int calculate_gamma(code_units *my_units, grackle_field_data *my_fields, @@ -149,6 +177,7 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, //#endif gr_float *e_density, gr_float *metal_density, gr_float *my_gamma) __attribute__ ((deprecated)); @@ -183,6 +212,7 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, //#endif gr_float *e_density, gr_float *metal_density, gr_float *pressure) __attribute__ ((deprecated)); @@ -217,6 +247,7 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, //#endif gr_float *e_density, gr_float *metal_density, gr_float *temperature) __attribute__ ((deprecated)); diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index c353b012..af9cac31 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -77,8 +77,22 @@ typedef struct /* Flag to solve grain growth reactions */ int grain_growth; - /* Flag to use pop III metal */ + /* Flag to solve multiple metal sources */ + int multi_metals; + + /* Select pop III metal/dust model + For multi_metals = 0, select a dust model + For multi_metals > 0, select a set of dust models */ int metal_pop3; + + /* Flag to solve multiple grain species */ + int dust_species; + + /* Flag to solve temperatures of multiple grain species */ + int dust_temperature_species; + + /* Flag to supply dust sublimation */ + int dust_sublimation; //#endif /* photo-electric heating from irradiated dust */ @@ -114,21 +128,27 @@ typedef struct /* Local ISM (Pollack et al. 1994) */ double loc_XC , loc_XO , loc_XMg, loc_XAl, loc_XSi, loc_XS , loc_XFe; double loc_fC , loc_fO , loc_fMg, loc_fAl, loc_fSi, loc_fS , loc_fFe; - double loc_fSiM , loc_fFeM , loc_fMg2SiO4, loc_fMgSiO3 , loc_fFe3O4 - , loc_fAC , loc_fSiO2D , loc_fMgO , loc_fFeS , loc_fAl2O3; + double loc_fFeM , loc_fMg2SiO4, loc_fMgSiO3 , loc_fFeS + , loc_freforg , loc_fvolorg , loc_fH2Oice ; + double *loc_r0FeM , *loc_r0Mg2SiO4, *loc_r0MgSiO3 , *loc_r0FeS + , *loc_r0reforg , *loc_r0volorg , *loc_r0H2Oice ; /* Pop III SN */ /* normal CCSN 30 Msun */ double C30_XC , C30_XO , C30_XMg, C30_XAl, C30_XSi, C30_XS , C30_XFe; double C30_fC , C30_fO , C30_fMg, C30_fAl, C30_fSi, C30_fS , C30_fFe; - double C30_fSiM , C30_fFeM , C30_fMg2SiO4, C30_fMgSiO3 , C30_fFe3O4 + double C30_fSiM , C30_fFeM , C30_fMg2SiO4, C30_fMgSiO3 , C30_fAC , C30_fSiO2D , C30_fMgO , C30_fFeS , C30_fAl2O3; + double *C30_r0SiM , *C30_r0FeM , *C30_r0Mg2SiO4, *C30_r0MgSiO3 + , *C30_r0AC , *C30_r0SiO2D , *C30_r0MgO , *C30_r0FeS , *C30_r0Al2O3; /* faint SN 13 Msun */ double F13_XC , F13_XO , F13_XMg, F13_XAl, F13_XSi, F13_XS , F13_XFe; double F13_fC , F13_fO , F13_fMg, F13_fAl, F13_fSi, F13_fS , F13_fFe; - double F13_fSiM , F13_fFeM , F13_fMg2SiO4, F13_fMgSiO3 , F13_fFe3O4 - , F13_fAC , F13_fSiO2D , F13_fMgO , F13_fFeS , F13_fAl2O3; + double F13_fFeM , F13_fMg2SiO4, F13_fMgSiO3 , F13_fFe3O4 + , F13_fAC , F13_fSiO2D , F13_fAl2O3; + double *F13_r0FeM , *F13_r0Mg2SiO4, *F13_r0MgSiO3 , *F13_r0Fe3O4 + , *F13_r0AC , *F13_r0SiO2D , *F13_r0Al2O3; //#endif int NumberOfTemperatureBins; @@ -369,6 +389,11 @@ typedef struct /* H2 formation on dust grains */ double *h2dust; + double *h2dustS; + double *h2dustC; + + /* Grain growth rate */ + double *grogr; /* Chemical heating from H2 formation. */ /* numerator and denominator of Eq 23 of Omukai ea. 2000. */ @@ -448,9 +473,13 @@ typedef struct // Heating of dust by interstellar radiation field double gamma_isrf; + // for arbitrary grain size distribution + double gamma_isrf2; /* Gas/grain energy transfer. */ double *gas_grain; + // for arbitrary grain size distribution + double *gas_grain2; //#ifdef GRACKLE_MD /* CIE cooling rate (Yoshida et al. 2006) */ @@ -488,50 +517,34 @@ typedef struct double *grain_D, *grain_T, grain_dD, grain_dT; double *Hgrain, *Tgrain, *Ograin, *Lgrain; + /* Dust model */ + int *gr_N, gr_Size; + double gr_dT, *gr_Td; + + /* Local ISM (Pollack et al. 1994) */ +//double loc_dfFeM , loc_dfMg2SiO4, loc_dfMgSiO3 , loc_dfFeS +// , loc_dfreforg , loc_dfvolorg , loc_dfH2Oice ; +//double *loc_fdFeM , *loc_fdMg2SiO4, *loc_fdMgSiO3 , *loc_fdFeS +// , *loc_fdreforg , *loc_fdvolorg , *loc_fdH2Oice ; + double *loc_kpFeM , *loc_kpMg2SiO4, *loc_kpMgSiO3 , *loc_kpFeS + , *loc_kpreforg , *loc_kpvolorg , *loc_kpH2Oice ; + + /* Pop III dust model */ - /* normal CCSN 30 Msun */ - double C30_r0SiM , C30_r0FeM , C30_r0Mg2SiO4, C30_r0MgSiO3 , C30_r0Fe3O4 - , C30_r0AC , C30_r0SiO2D , C30_r0MgO , C30_r0FeS , C30_r0Al2O3; - double C30_a0SiM , C30_a0FeM , C30_a0Mg2SiO4, C30_a0MgSiO3 , C30_a0Fe3O4 - , C30_a0AC , C30_a0SiO2D , C30_a0MgO , C30_a0FeS , C30_a0Al2O3; - double C30_v0SiM , C30_v0FeM , C30_v0Mg2SiO4, C30_v0MgSiO3 , C30_v0Fe3O4 - , C30_v0AC , C30_v0SiO2D , C30_v0MgO , C30_v0FeS , C30_v0Al2O3; - int *C30_N, C30_Size; - double *C30_D, *C30_T, C30_dD, C30_dT; - double *C30_RSiM , *C30_RFeM , *C30_RMg2SiO4, *C30_RMgSiO3 , *C30_RFe3O4 - , *C30_RAC , *C30_RSiO2D , *C30_RMgO , *C30_RFeS , *C30_RAl2O3; - double C30_dRSiM , C30_dRFeM , C30_dRMg2SiO4, C30_dRMgSiO3 , C30_dRFe3O4 - , C30_dRAC , C30_dRSiO2D , C30_dRMgO , C30_dRFeS , C30_dRAl2O3; - double *HC30_SiM , *HC30_FeM , *HC30_Mg2SiO4, *HC30_MgSiO3 , *HC30_Fe3O4 - , *HC30_AC , *HC30_SiO2D , *HC30_MgO , *HC30_FeS , *HC30_Al2O3; - double *OC30_SiM , *OC30_FeM , *OC30_Mg2SiO4, *OC30_MgSiO3 , *OC30_Fe3O4 - , *OC30_AC , *OC30_SiO2D , *OC30_MgO , *OC30_FeS , *OC30_Al2O3; - double *LC30_SiM , *LC30_FeM , *LC30_Mg2SiO4, *LC30_MgSiO3 , *LC30_Fe3O4 - , *LC30_AC , *LC30_SiO2D , *LC30_MgO , *LC30_FeS , *LC30_Al2O3; - double *KC30_SiM , *KC30_FeM , *KC30_Mg2SiO4, *KC30_MgSiO3 , *KC30_Fe3O4 - , *KC30_AC , *KC30_SiO2D , *KC30_MgO , *KC30_FeS , *KC30_Al2O3; +//double C30_dfSiM , C30_dfFeM , C30_dfMg2SiO4, C30_dfMgSiO3 +// , C30_dfAC , C30_dfSiO2D , C30_dfMgO , C30_dfFeS , C30_dfAl2O3; +//double *C30_fdSiM , *C30_fdFeM , *C30_fdMg2SiO4, *C30_fdMgSiO3 +// , *C30_fdAC , *C30_fdSiO2D , *C30_fdMgO , *C30_fdFeS , *C30_fdAl2O3; + double *C30_kpSiM , *C30_kpFeM , *C30_kpMg2SiO4, *C30_kpMgSiO3 + , *C30_kpAC , *C30_kpSiO2D , *C30_kpMgO , *C30_kpFeS , *C30_kpAl2O3; /* faint SN 13 Msun */ - double F13_r0SiM , F13_r0FeM , F13_r0Mg2SiO4, F13_r0MgSiO3 , F13_r0Fe3O4 - , F13_r0AC , F13_r0SiO2D , F13_r0MgO , F13_r0FeS , F13_r0Al2O3; - double F13_a0SiM , F13_a0FeM , F13_a0Mg2SiO4, F13_a0MgSiO3 , F13_a0Fe3O4 - , F13_a0AC , F13_a0SiO2D , F13_a0MgO , F13_a0FeS , F13_a0Al2O3; - double F13_v0SiM , F13_v0FeM , F13_v0Mg2SiO4, F13_v0MgSiO3 , F13_v0Fe3O4 - , F13_v0AC , F13_v0SiO2D , F13_v0MgO , F13_v0FeS , F13_v0Al2O3; - int *F13_N, F13_Size; - double *F13_D, *F13_T, F13_dD, F13_dT; - double *F13_RSiM , *F13_RFeM , *F13_RMg2SiO4, *F13_RMgSiO3 , *F13_RFe3O4 - , *F13_RAC , *F13_RSiO2D , *F13_RMgO , *F13_RFeS , *F13_RAl2O3; - double F13_dRSiM , F13_dRFeM , F13_dRMg2SiO4, F13_dRMgSiO3 , F13_dRFe3O4 - , F13_dRAC , F13_dRSiO2D , F13_dRMgO , F13_dRFeS , F13_dRAl2O3; - double *HF13_SiM , *HF13_FeM , *HF13_Mg2SiO4, *HF13_MgSiO3 , *HF13_Fe3O4 - , *HF13_AC , *HF13_SiO2D , *HF13_MgO , *HF13_FeS , *HF13_Al2O3; - double *OF13_SiM , *OF13_FeM , *OF13_Mg2SiO4, *OF13_MgSiO3 , *OF13_Fe3O4 - , *OF13_AC , *OF13_SiO2D , *OF13_MgO , *OF13_FeS , *OF13_Al2O3; - double *LF13_SiM , *LF13_FeM , *LF13_Mg2SiO4, *LF13_MgSiO3 , *LF13_Fe3O4 - , *LF13_AC , *LF13_SiO2D , *LF13_MgO , *LF13_FeS , *LF13_Al2O3; - double *KF13_SiM , *KF13_FeM , *KF13_Mg2SiO4, *KF13_MgSiO3 , *KF13_Fe3O4 - , *KF13_AC , *KF13_SiO2D , *KF13_MgO , *KF13_FeS , *KF13_Al2O3; +//double F13_dfFeM , F13_dfMg2SiO4, F13_dfMgSiO3 , F13_dfFe3O4 +// , F13_dfAC , F13_dfSiO2D , F13_dfAl2O3; +//double *F13_fdFeM , *F13_fdMg2SiO4, *F13_fdMgSiO3 , *F13_fdFe3O4 +// , *F13_fdAC , *F13_fdSiO2D , *F13_fdAl2O3; + double *F13_kpFeM , *F13_kpMg2SiO4, *F13_kpMgSiO3 , *F13_kpFe3O4 + , *F13_kpAC , *F13_kpSiO2D , *F13_kpAl2O3; //#endif /* UV background data */ diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index cd519f7f..ce52722a 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -86,6 +86,9 @@ typedef struct gr_float *MgO_density; gr_float *FeS_density; gr_float *Al2O3_density; + gr_float *reforg_density; + gr_float *volorg_density; + gr_float *H2Oice_density; //#endif gr_float *e_density; gr_float *metal_density; diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 496e4867..a5887783 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -33,11 +33,12 @@ void auto_show_config(FILE *fp); void auto_show_flags(FILE *fp); void auto_show_version(FILE *fp); void show_parameters(FILE *fp, chemistry_data *my_chemistry); -#ifdef GRACKLE_MD -int calc_rates_md(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units); -#endif +int calc_rates_metal(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); +int calc_rates_dust(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); int _free_cloudy_data(cloudy_data *my_cloudy, chemistry_data *my_chemistry, int primordial); int initialize_cloudy_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -60,7 +61,7 @@ extern void FORTRAN_NAME(calc_rates_g)( double *hyd01ka, double *h2k01a, double *vibha, double *rotha, double *rotla, double *gpldl, double *gphdl, double *hdlte, double *hdlow, double *cieco, double *gaHIa, double *gaH2a, double *gaHea, double *gaHpa, double *gaela, - double *h2ltea, double *gasgr, + double *h2ltea, double *gasgra, double *k1a, double *k2a, double *k3a, double *k4a, double *k5a, double *k6a, double *k7a, double *k8a, double *k9a, double *k10a, double *k11a, double *k12a, double *k13a, double *k13dda, double *k14a, @@ -69,7 +70,8 @@ extern void FORTRAN_NAME(calc_rates_g)( double *k50, double *k51, double *k52, double *k53, double *k54, double *k55, double *k56, double *k57, double *k58, int *ndratec, double *dtemstart, double *dtemend, double *h2dusta, double *ncrca, double *ncrd1a, double *ncrd2a, - int *ioutput); + int *ioutput + , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra); int _initialize_chemistry_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -212,7 +214,7 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, my_rates->k56 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k57 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k58 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); -#ifdef GRACKLE_MD + my_rates->k125 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k129 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k130 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); @@ -272,12 +274,17 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, my_rates->kz54 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->cieY06 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); -#endif + my_rates->h2dust = malloc(my_chemistry->NumberOfTemperatureBins * my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); my_rates->n_cr_n = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->n_cr_d1 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->n_cr_d2 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->h2dustS = malloc(my_chemistry->NumberOfTemperatureBins * + my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); + my_rates->h2dustC = malloc(my_chemistry->NumberOfTemperatureBins * + my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); + my_rates->grogr = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->k24 = 0; my_rates->k25 = 0; @@ -301,6 +308,7 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, if (my_chemistry->h2_on_dust > 0 || my_chemistry->dust_chemistry > 0) { my_rates->gas_grain = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->regr = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->gas_grain2 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); } int ioutput = 0; @@ -339,7 +347,7 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, my_rates->GP99LowDensityLimit, my_rates->GP99HighDensityLimit, my_rates->HDlte, my_rates->HDlow, my_rates->cieco, my_rates->GAHI, my_rates->GAH2, my_rates->GAHe, my_rates->GAHp, - my_rates->GAel, my_rates->H2LTE, my_rates->gas_grain, + my_rates->GAel, my_rates->H2LTE, my_rates->gas_grain, my_rates->k1, my_rates->k2, my_rates->k3, my_rates->k4, my_rates->k5, my_rates->k6, my_rates->k7, my_rates->k8, my_rates->k9, my_rates->k10, my_rates->k11, my_rates->k12, my_rates->k13, my_rates->k13dd, my_rates->k14, @@ -350,14 +358,19 @@ int _initialize_chemistry_data(chemistry_data *my_chemistry, &my_chemistry->NumberOfDustTemperatureBins, &my_chemistry->DustTemperatureStart, &my_chemistry->DustTemperatureEnd, my_rates->h2dust, my_rates->n_cr_n, my_rates->n_cr_d1, my_rates->n_cr_d2, - &ioutput); + &ioutput + , my_rates->h2dustS, my_rates->h2dustC, my_rates->gas_grain2, &my_rates->gamma_isrf2, my_rates->grogr); -#ifdef GRACKLE_MD - if (calc_rates_md(my_chemistry, my_rates, my_units) == FAIL) { - fprintf(stderr, "Error in calc_rates_md.\n"); + /* Metal chemistry rates */ + if (calc_rates_metal(my_chemistry, my_rates, my_units) == FAIL) { + fprintf(stderr, "Error in calc_rates_metal.\n"); + return FAIL; + } + /* Dust rates */ + if (calc_rates_dust(my_chemistry, my_rates, my_units) == FAIL) { + fprintf(stderr, "Error in calc_rates_dust.\n"); return FAIL; } -#endif /* Initialize Cloudy cooling. */ my_rates->cloudy_data_new = 1; @@ -485,14 +498,20 @@ void show_parameters(FILE *fp, chemistry_data *my_chemistry) my_chemistry->h2_on_dust); fprintf(fp, "use_dust_density_field = %d\n", my_chemistry->use_dust_density_field); -#ifdef GRACKLE_MD fprintf(fp, "metal_chemistry = %d\n", my_chemistry->metal_chemistry); + fprintf(fp, "multi_metals = %d\n", + my_chemistry->multi_metals); fprintf(fp, "metal_pop3 = %d\n", my_chemistry->metal_pop3); + fprintf(fp, "dust_species = %d\n", + my_chemistry->dust_species); + fprintf(fp, "dust_temperature_species = %d\n", + my_chemistry->dust_temperature_species); + fprintf(fp, "dust_sublimation = %d\n", + my_chemistry->dust_sublimation); fprintf(fp, "grain_growth = %d\n", my_chemistry->grain_growth); -#endif fprintf(fp, "photoelectric_heating = %d\n", my_chemistry->photoelectric_heating); fprintf(fp, "photoelectric_heating_rate = %g\n", @@ -605,6 +624,7 @@ int _free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->GAel); GRACKLE_FREE(my_rates->H2LTE); GRACKLE_FREE(my_rates->gas_grain); + GRACKLE_FREE(my_rates->gas_grain2); GRACKLE_FREE(my_rates->k1); GRACKLE_FREE(my_rates->k2); @@ -643,6 +663,9 @@ int _free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->n_cr_n); GRACKLE_FREE(my_rates->n_cr_d1); GRACKLE_FREE(my_rates->n_cr_d2); + GRACKLE_FREE(my_rates->h2dustS); + GRACKLE_FREE(my_rates->h2dustC); + GRACKLE_FREE(my_rates->grogr); } diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 70978eba..5132068d 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -101,76 +101,35 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, grogra + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice + & , gasgr2a, gamma_isrf2a #endif & , imp_eng) @@ -198,7 +157,7 @@ subroutine lookup_cool_rates0d(output, dtit, ! Density, energy and velocity fields fields #ifdef GRACKLE_MD - integer, parameter :: i_eng = 49 + integer, parameter :: i_eng = 52 #else integer, parameter :: i_eng = 13 #endif @@ -348,7 +307,7 @@ subroutine lookup_cool_rates0d(output, dtit, & k13dd(14), h2dust, & ncrn, ncrd1, ncrd2 #ifdef GRACKLE_MD - real*8 DM , HDII , HeHII + R_PREC DM , HDII , HeHII & , CI , CII , CO & , CO2 , OI , OH & , H2O , O2 , SiI @@ -356,10 +315,12 @@ subroutine lookup_cool_rates0d(output, dtit, & , CH2 , COII , OII & , OHII , H2OII , H3OII & , O2II , Mg , Al - & , S , Fe , SiM - & , FeM , Mg2SiO4, MgSiO3 - & , Fe3O4, AC , SiO2D - & , MgO , FeS , Al2O3 + & , S , Fe + R_PREC SiM, FeM, Mg2SiO4 + & , MgSiO3, Fe3O4, AC + & , SiO2D, MgO, FeS + & , Al2O3 + & , reforg, volorg, H2Oice real*8 k125, k129, k130, k131, k132 & , k133, k134, k135, k136, k137 & , k148, k149, k150, k151, k152 @@ -417,97 +378,51 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_dD, grain_dT & , Hgrain(grain_Size), Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer impop3 - real*8 C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + integer immulti, impop3, idspecies, itdspecies, idsub + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - integer C30_N(3), C30_Size - real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT - real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) - & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) - & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) - & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) - & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) - real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - real*8 HC30_SiM(C30_Size), HC30_FeM(C30_Size) - & , HC30_Mg2SiO4(C30_Size), HC30_MgSiO3(C30_Size) - & , HC30_Fe3O4(C30_Size), HC30_AC(C30_Size) - & , HC30_SiO2D(C30_Size), HC30_MgO(C30_Size) - & , HC30_FeS(C30_Size), HC30_Al2O3(C30_Size) - real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) - & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) - & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) - & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) - & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) - real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) - & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) - & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) - & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) - & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) - real*8 KC30_SiM(C30_Size), KC30_FeM(C30_Size) - & , KC30_Mg2SiO4(C30_Size), KC30_MgSiO3(C30_Size) - & , KC30_Fe3O4(C30_Size), KC30_AC(C30_Size) - & , KC30_SiO2D(C30_Size), KC30_MgO(C30_Size) - & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) - real*8 F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - integer F13_N(3), F13_Size - real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT - real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) - & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) - & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) - & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) - & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) - real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - real*8 HF13_SiM(F13_Size), HF13_FeM(F13_Size) - & , HF13_Mg2SiO4(F13_Size), HF13_MgSiO3(F13_Size) - & , HF13_Fe3O4(F13_Size), HF13_AC(F13_Size) - & , HF13_SiO2D(F13_Size), HF13_MgO(F13_Size) - & , HF13_FeS(F13_Size), HF13_Al2O3(F13_Size) - real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) - & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) - & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) - & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) - & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) - real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) - & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) - & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) - & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) - & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) - real*8 KF13_SiM(F13_Size), KF13_FeM(F13_Size) - & , KF13_Mg2SiO4(F13_Size), KF13_MgSiO3(F13_Size) - & , KF13_Fe3O4(F13_Size), KF13_AC(F13_Size) - & , KF13_SiO2D(F13_Size), KF13_MgO(F13_Size) - & , KF13_FeS(F13_Size), KF13_Al2O3(F13_Size) - real*8 kd0 , kd1 , kd2 , kd3 , kd4 - & , kd5 , kd6 , kd7 , kd8 , kd9 + & , C30_fAC, C30_fSiO2D, C30_fMgO, C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + real*8 grogra(nratec) + real*8 kdSiM , kdFeM , kdMg2SiO4 + & , kdMgSiO3 , kdFe3O4 , kdAC + & , kdSiO2D , kdMgO , kdFeS + & , kdAl2O3 + & , kdreforg , kdvolorg , kdH2Oice +! grain temperature + real*8 tSiM , tFeM , tMg2SiO4 + & , tMgSiO3 , tFe3O4 , tAC + & , tSiO2D , tMgO , tFeS + & , tAl2O3 + & , treforg , tvolorg , tH2Oice + real*8 gasgr2a(nratec), gamma_isrf2a #endif ! locals @@ -564,8 +479,8 @@ subroutine lookup_cool_rates0d(output, dtit, H2OII = dsp(32) H3OII = dsp(33) O2II = dsp(34) - endif - if ( igrgr .eq. 1 ) then +!! endif +!! if ( igrgr .eq. 1 ) then Mg = dsp(35) Al = dsp(36) S = dsp(37) @@ -580,6 +495,9 @@ subroutine lookup_cool_rates0d(output, dtit, MgO = dsp(46) FeS = dsp(47) Al2O3 = dsp(48) + reforg = dsp(49) + volorg = dsp(50) + H2Oice = dsp(51) endif endif #endif @@ -639,6 +557,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , cieY06a & , LH2_N, LH2_Size & , LH2_D, LH2_T, LH2_H @@ -670,64 +589,34 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice + & , gasgr2a, gamma_isrf2a #endif & ) @@ -773,6 +662,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -800,65 +690,37 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 - & , kd0, kd1, kd2, kd3, kd4, kd5, kd6, kd7, kd8, kd9 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, rhoH, grogra + & , kdSiM, kdFeM, kdMg2SiO4 + & , kdMgSiO3, kdFe3O4, kdAC, kdSiO2D, kdMgO, kdFeS + & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice #endif & ) @@ -880,7 +742,8 @@ subroutine lookup_cool_rates0d(output, dtit, & k28shield, k29shield, k30shield, k31shield, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask, edot, chunit, dom) + & itmask, edot, chunit, dom + & ) endif @@ -1037,11 +900,7 @@ subroutine lookup_cool_rates0d(output, dtit, if (iradtrans .eq. 1) acoef = acoef + kphHI if (anydust) then -#ifdef GRACKLE_MD - acoef = acoef + 2._DKIND * h2dust -#else acoef = acoef + 2._DKIND * h2dust * rhoH -#endif endif ! contribution of minor species if (ispecies .gt. 2) then @@ -1231,13 +1090,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k29shield + k31shield if (anydust) then -#ifdef GRACKLE_MD - scoef = scoef + 2._DKIND * h2dust * - & HI -#else scoef = scoef + 2._DKIND * h2dust * & HI * rhoH -#endif endif ! contribution of minor species if (ispecies .gt. 2) then @@ -1272,11 +1126,11 @@ subroutine lookup_cool_rates0d(output, dtit, endif if(igrgr .eq. 1) then scoef = scoef + 2._DKIND * ( - & kd2 * 3._DKIND - & + kd3 * 2._DKIND - & + kd4 * 4._DKIND - & + kd7 - & + kd9 * 3._DKIND + & kdMg2SiO4 * 3._DKIND + & + kdMgSiO3 * 2._DKIND + & + kdFe3O4 * 4._DKIND + & + kdMgO + & + kdAl2O3 * 3._DKIND & ) endif endif @@ -1481,7 +1335,7 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz51 * H2I / 2._DKIND if(igrgr .eq. 1) then acoef = acoef - & + kd5 / CI * 12._DKIND + & + kdAC / CI * 12._DKIND endif dspdot(16) = dspdot(16) + (scoef - acoef * CI) @@ -1585,11 +1439,11 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz35 * HII if(igrgr .eq. 1) then acoef = acoef - & + kd2 / H2O * 18._DKIND * 3._DKIND - & + kd3 / H2O * 18._DKIND * 2._DKIND - & + kd4 / H2O * 18._DKIND * 4._DKIND - & + kd7 / H2O * 18._DKIND - & + kd9 / H2O * 18._DKIND * 3._DKIND + & + kdMg2SiO4 / H2O * 18._DKIND * 3._DKIND + & + kdMgSiO3 / H2O * 18._DKIND * 2._DKIND + & + kdFe3O4 / H2O * 18._DKIND * 4._DKIND + & + kdMgO / H2O * 18._DKIND + & + kdAl2O3 / H2O * 18._DKIND * 3._DKIND endif dspdot(22) = dspdot(22) + (scoef - acoef * H2O) @@ -1620,7 +1474,7 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz53 * O2 / 32._DKIND if (igrgr .eq. 1) then acoef = acoef - & + kd0 / SiI * 28._DKIND + & + kdSiM / SiI * 28._DKIND endif dspdot(24) = dspdot(24) + (scoef - acoef * SiI) @@ -1636,8 +1490,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz54 * OH / 17._DKIND if(igrgr .eq. 1) then acoef = acoef - & + kd2 / SiOI * 44._DKIND - & + kd3 / SiOI * 44._DKIND + & + kdMg2SiO4 / SiOI * 44._DKIND + & + kdMgSiO3 / SiOI * 44._DKIND endif dspdot(25) = dspdot(25) + (scoef - acoef * SiOI) @@ -1651,7 +1505,7 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = 0._DKIND if(igrgr .eq. 1) then acoef = acoef - & + kd6 / SiO2I * 60._DKIND + & + kdSiO2D / SiO2I * 60._DKIND endif dspdot(26) = dspdot(26) + (scoef - acoef * SiO2I) @@ -1769,9 +1623,9 @@ subroutine lookup_cool_rates0d(output, dtit, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd2 / Mg * 24._DKIND * 2._DKIND - & + kd3 / Mg * 24._DKIND - & + kd7 / Mg * 24._DKIND + & + kdMg2SiO4 / Mg * 24._DKIND * 2._DKIND + & + kdMgSiO3 / Mg * 24._DKIND + & + kdMgO / Mg * 24._DKIND dspdot(35) = dspdot(35) + (scoef - acoef * Mg) @@ -1781,7 +1635,7 @@ subroutine lookup_cool_rates0d(output, dtit, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd9 / Al * 27._DKIND * 2._DKIND + & + kdAl2O3 / Al * 27._DKIND * 2._DKIND dspdot(36) = dspdot(36) + (scoef - acoef * Al) @@ -1791,7 +1645,7 @@ subroutine lookup_cool_rates0d(output, dtit, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd8 / S * 32._DKIND + & + kdFeS / S * 32._DKIND dspdot(37) = dspdot(37) + (scoef - acoef * S) @@ -1801,9 +1655,9 @@ subroutine lookup_cool_rates0d(output, dtit, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd1 / Fe * 56._DKIND - & + kd4 / Fe * 56._DKIND * 3._DKIND - & + kd8 / Fe * 56._DKIND + & + kdFeM / Fe * 56._DKIND + & + kdFe3O4 / Fe * 56._DKIND * 3._DKIND + & + kdFeS / Fe * 56._DKIND dspdot(38) = dspdot(38) + (scoef - acoef * Fe) @@ -1812,7 +1666,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** SiM ********** scoef = 0._DKIND scoef = scoef - & + kd0 * 28._DKIND + & + kdSiM * 28._DKIND acoef = 0._DKIND dspdot(39) = dspdot(39) + (scoef - acoef * SiM) @@ -1822,7 +1676,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** FeM ********** scoef = 0._DKIND scoef = scoef - & + kd1 * 56._DKIND + & + kdFeM * 56._DKIND acoef = 0._DKIND dspdot(40) = dspdot(40) + (scoef - acoef * FeM) @@ -1832,7 +1686,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** Mg2SiO4 ********** scoef = 0._DKIND scoef = scoef - & + kd2 * 140._DKIND + & + kdMg2SiO4 * 140._DKIND acoef = 0._DKIND dspdot(41) = dspdot(41) + (scoef - acoef * Mg2SiO4) @@ -1842,7 +1696,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** MgSiO3 ********** scoef = 0._DKIND scoef = scoef - & + kd3 * 100._DKIND + & + kdMgSiO3 * 100._DKIND acoef = 0._DKIND dspdot(42) = dspdot(42) + (scoef - acoef * MgSiO3) @@ -1852,7 +1706,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** Fe3O4 ********** scoef = 0._DKIND scoef = scoef - & + kd4 * 232._DKIND + & + kdFe3O4 * 232._DKIND acoef = 0._DKIND dspdot(43) = dspdot(43) + (scoef - acoef * Fe3O4) @@ -1862,7 +1716,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** AC ********** scoef = 0._DKIND scoef = scoef - & + kd5 * 12._DKIND + & + kdAC * 12._DKIND acoef = 0._DKIND dspdot(44) = dspdot(44) + (scoef - acoef * AC) @@ -1872,7 +1726,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** SiO2D ********** scoef = 0._DKIND scoef = scoef - & + kd6 * 60._DKIND + & + kdSiO2D * 60._DKIND acoef = 0._DKIND dspdot(45) = dspdot(45) + (scoef - acoef * SiO2D) @@ -1882,7 +1736,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** MgO ********** scoef = 0._DKIND scoef = scoef - & + kd7 * 40._DKIND + & + kdMgO * 40._DKIND acoef = 0._DKIND dspdot(46) = dspdot(46) + (scoef - acoef * MgO) @@ -1892,7 +1746,7 @@ subroutine lookup_cool_rates0d(output, dtit, C***** FeS ********** scoef = 0._DKIND scoef = scoef - & + kd8 * 88._DKIND + & + kdFeS * 88._DKIND acoef = 0._DKIND dspdot(47) = dspdot(47) + (scoef - acoef * FeS) @@ -1902,12 +1756,43 @@ subroutine lookup_cool_rates0d(output, dtit, C***** Al2O3 ********** scoef = 0._DKIND scoef = scoef - & + kd9 * 102._DKIND + & + kdAl2O3 * 102._DKIND acoef = 0._DKIND dspdot(48) = dspdot(48) + (scoef - acoef * Al2O3) + +C***** reforg ********** + scoef = 0._DKIND + scoef = scoef + & + kdreforg * 22.68_DKIND + acoef = 0._DKIND + + dspdot(49) = dspdot(49) + (scoef - acoef * reforg) + + + +C***** volorg ********** + scoef = 0._DKIND + scoef = scoef + & + kdvolorg * 32._DKIND + acoef = 0._DKIND + + dspdot(50) = dspdot(50) + (scoef - acoef * volorg) + + + +C***** H2Oice ********** + scoef = 0._DKIND + scoef = scoef + & + kdH2Oice * 18._DKIND + acoef = 0._DKIND + + dspdot(51) = dspdot(51) + (scoef - acoef * H2Oice) + + + endif #endif diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index f4282006..0e4b1b4e 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -49,7 +49,11 @@ chemistry_data _set_default_chemistry_parameters(void) #ifdef GRACKLE_MD my_chemistry.metal_chemistry = FALSE; my_chemistry.grain_growth = FALSE; - my_chemistry.metal_pop3 = FALSE; + my_chemistry.multi_metals = FALSE; + my_chemistry.metal_pop3 = 0; + my_chemistry.dust_species = FALSE; + my_chemistry.dust_temperature_species = FALSE; + my_chemistry.dust_sublimation = TRUE; #endif my_chemistry.cmb_temperature_floor = TRUE; diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index dc55fa7a..a78ce73c 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -94,10 +94,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 - , double *loc_XC , double *loc_XO, double *loc_XMg, double *loc_XAl - , double *loc_XSi, double *loc_XS, double *loc_XFe - , double *loc_fC , double *loc_fO, double *loc_fMg, double *loc_fAl - , double *loc_fSi, double *loc_fS, double *loc_fFe + , gr_float *reforg, gr_float *volorg, gr_float *H2Oice , double *k125a, double *k129a, double *k130a, double *k131a, double *k132a , double *k133a, double *k134a, double *k135a, double *k136a, double *k137a , double *k148a, double *k149a, double *k150a, double *k151a, double *k152a @@ -141,80 +138,40 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , int *grain_N, int *grain_Size , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain - , int *impop3 + , int *immulti, int *impop3, int *idspecies, int *itdspecies, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 + , double *loc_XC , double *loc_XO, double *loc_XMg, double *loc_XAl + , double *loc_XSi, double *loc_XS, double *loc_XFe + , double *loc_fC , double *loc_fO, double *loc_fMg, double *loc_fAl + , double *loc_fSi, double *loc_fS, double *loc_fFe , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl , double *C30_XSi, double *C30_XS, double *C30_XFe , double *C30_fC , double *C30_fO, double *C30_fMg, double *C30_fAl , double *C30_fSi, double *C30_fS, double *C30_fFe - , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 - , double *C30_fFe3O4, double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO - , double *C30_fFeS, double *C30_fAl2O3 - , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 - , double *C30_r0Fe3O4, double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO - , double *C30_r0FeS, double *C30_r0Al2O3 - , double *C30_a0SiM, double *C30_a0FeM, double *C30_a0Mg2SiO4, double *C30_a0MgSiO3 - , double *C30_a0Fe3O4, double *C30_a0AC, double *C30_a0SiO2D, double *C30_a0MgO - , double *C30_a0FeS, double *C30_a0Al2O3 - , double *C30_v0SiM, double *C30_v0FeM, double *C30_v0Mg2SiO4, double *C30_v0MgSiO3 - , double *C30_v0Fe3O4, double *C30_v0AC, double *C30_v0SiO2D, double *C30_v0MgO - , double *C30_v0FeS, double *C30_v0Al2O3 - , int *C30_N, int *C30_Size - , double *C30_D, double *C30_T, double *C30_dD, double *C30_dT - , double *C30_RSiM, double *C30_RFeM, double *C30_RMg2SiO4, double *C30_RMgSiO3 - , double *C30_RFe3O4, double *C30_RAC, double *C30_RSiO2D, double *C30_RMgO - , double *C30_RFeS, double *C30_RAl2O3 - , double *C30_dRSiM, double *C30_dRFeM, double *C30_dRMg2SiO4, double *C30_dRMgSiO3 - , double *C30_dRFe3O4, double *C30_dRAC, double *C30_dRSiO2D, double *C30_dRMgO - , double *C30_dRFeS, double *C30_dRAl2O3 - , double *HC30_SiM, double *HC30_FeM, double *HC30_Mg2SiO4, double *HC30_MgSiO3 - , double *HC30_Fe3O4, double *HC30_AC, double *HC30_SiO2D, double *HC30_MgO - , double *HC30_FeS, double *HC30_Al2O3 - , double *OC30_SiM, double *OC30_FeM, double *OC30_Mg2SiO4, double *OC30_MgSiO3 - , double *OC30_Fe3O4, double *OC30_AC, double *OC30_SiO2D, double *OC30_MgO - , double *OC30_FeS, double *OC30_Al2O3 - , double *LC30_SiM, double *LC30_FeM, double *LC30_Mg2SiO4, double *LC30_MgSiO3 - , double *LC30_Fe3O4, double *LC30_AC, double *LC30_SiO2D, double *LC30_MgO - , double *LC30_FeS, double *LC30_Al2O3 - , double *KC30_SiM, double *KC30_FeM, double *KC30_Mg2SiO4, double *KC30_MgSiO3 - , double *KC30_Fe3O4, double *KC30_AC, double *KC30_SiO2D, double *KC30_MgO - , double *KC30_FeS, double *KC30_Al2O3 , double *F13_XC , double *F13_XO, double *F13_XMg, double *F13_XAl , double *F13_XSi, double *F13_XS, double *F13_XFe , double *F13_fC , double *F13_fO, double *F13_fMg, double *F13_fAl , double *F13_fSi, double *F13_fS, double *F13_fFe - , double *F13_fSiM, double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3 - , double *F13_fFe3O4, double *F13_fAC, double *F13_fSiO2D, double *F13_fMgO - , double *F13_fFeS, double *F13_fAl2O3 - , double *F13_r0SiM, double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3 - , double *F13_r0Fe3O4, double *F13_r0AC, double *F13_r0SiO2D, double *F13_r0MgO - , double *F13_r0FeS, double *F13_r0Al2O3 - , double *F13_a0SiM, double *F13_a0FeM, double *F13_a0Mg2SiO4, double *F13_a0MgSiO3 - , double *F13_a0Fe3O4, double *F13_a0AC, double *F13_a0SiO2D, double *F13_a0MgO - , double *F13_a0FeS, double *F13_a0Al2O3 - , double *F13_v0SiM, double *F13_v0FeM, double *F13_v0Mg2SiO4, double *F13_v0MgSiO3 - , double *F13_v0Fe3O4, double *F13_v0AC, double *F13_v0SiO2D, double *F13_v0MgO - , double *F13_v0FeS, double *F13_v0Al2O3 - , int *F13_N, int *F13_Size - , double *F13_D, double *F13_T, double *F13_dD, double *F13_dT - , double *F13_RSiM, double *F13_RFeM, double *F13_RMg2SiO4, double *F13_RMgSiO3 - , double *F13_RFe3O4, double *F13_RAC, double *F13_RSiO2D, double *F13_RMgO - , double *F13_RFeS, double *F13_RAl2O3 - , double *F13_dRSiM, double *F13_dRFeM, double *F13_dRMg2SiO4, double *F13_dRMgSiO3 - , double *F13_dRFe3O4, double *F13_dRAC, double *F13_dRSiO2D, double *F13_dRMgO - , double *F13_dRFeS, double *F13_dRAl2O3 - , double *HF13_SiM, double *HF13_FeM, double *HF13_Mg2SiO4, double *HF13_MgSiO3 - , double *HF13_Fe3O4, double *HF13_AC, double *HF13_SiO2D, double *HF13_MgO - , double *HF13_FeS, double *HF13_Al2O3 - , double *OF13_SiM, double *OF13_FeM, double *OF13_Mg2SiO4, double *OF13_MgSiO3 - , double *OF13_Fe3O4, double *OF13_AC, double *OF13_SiO2D, double *OF13_MgO - , double *OF13_FeS, double *OF13_Al2O3 - , double *LF13_SiM, double *LF13_FeM, double *LF13_Mg2SiO4, double *LF13_MgSiO3 - , double *LF13_Fe3O4, double *LF13_AC, double *LF13_SiO2D, double *LF13_MgO - , double *LF13_FeS, double *LF13_Al2O3 - , double *KF13_SiM, double *KF13_FeM, double *KF13_Mg2SiO4, double *KF13_MgSiO3 - , double *KF13_Fe3O4, double *KF13_AC, double *KF13_SiO2D, double *KF13_MgO - , double *KF13_FeS, double *KF13_Al2O3 + , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS + , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice + , double *loc_r0FeM , double *loc_r0Mg2SiO4, double *loc_r0MgSiO3 , double *loc_r0FeS + , double *loc_r0reforg , double *loc_r0volorg , double *loc_r0H2Oice + , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 + , double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO, double *C30_fFeS, double *C30_fAl2O3 + , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 + , double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO, double *C30_r0FeS, double *C30_r0Al2O3 + , double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3, double *F13_fFe3O4 + , double *F13_fAC , double *F13_fSiO2D , double *F13_fAl2O3 + , double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3, double *F13_r0Fe3O4 + , double *F13_r0AC , double *F13_r0SiO2D , double *F13_r0Al2O3 + , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td + , double *loc_kpFeM , double *loc_kpMg2SiO4, double *loc_kpMgSiO3 , double *loc_kpFeS + , double *loc_kpreforg , double *loc_kpvolorg , double *loc_kpH2Oice + , double *C30_kpSiM, double *C30_kpFeM, double *C30_kpMg2SiO4, double *C30_kpMgSiO3 + , double *C30_kpAC, double *C30_kpSiO2D, double *C30_kpMgO, double *C30_kpFeS, double *C30_kpAl2O3 + , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 + , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 + , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra #endif ); @@ -532,20 +489,9 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_fields->MgO_density , my_fields->FeS_density , my_fields->Al2O3_density - ,&my_chemistry->loc_XC - ,&my_chemistry->loc_XO - ,&my_chemistry->loc_XMg - ,&my_chemistry->loc_XAl - ,&my_chemistry->loc_XSi - ,&my_chemistry->loc_XS - ,&my_chemistry->loc_XFe - ,&my_chemistry->loc_fC - ,&my_chemistry->loc_fO - ,&my_chemistry->loc_fMg - ,&my_chemistry->loc_fAl - ,&my_chemistry->loc_fSi - ,&my_chemistry->loc_fS - ,&my_chemistry->loc_fFe + , my_fields->reforg_density + , my_fields->volorg_density + , my_fields->H2Oice_density , my_rates->k125 , my_rates->k129 , my_rates->k130 @@ -692,250 +638,134 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->Tgrain , my_rates->Ograin , my_rates->Lgrain + ,&my_chemistry->multi_metals ,&my_chemistry->metal_pop3 + ,&my_chemistry->dust_species + ,&my_chemistry->dust_temperature_species + ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 , my_fields->metal_F13 + ,&my_chemistry->loc_XC + ,&my_chemistry->loc_XO + ,&my_chemistry->loc_XMg + ,&my_chemistry->loc_XAl + ,&my_chemistry->loc_XSi + ,&my_chemistry->loc_XS + ,&my_chemistry->loc_XFe + ,&my_chemistry->loc_fC + ,&my_chemistry->loc_fO + ,&my_chemistry->loc_fMg + ,&my_chemistry->loc_fAl + ,&my_chemistry->loc_fSi + ,&my_chemistry->loc_fS + ,&my_chemistry->loc_fFe ,&my_chemistry->C30_XC - ,&my_chemistry->C30_XO + ,&my_chemistry->C30_XO ,&my_chemistry->C30_XMg ,&my_chemistry->C30_XAl ,&my_chemistry->C30_XSi - ,&my_chemistry->C30_XS + ,&my_chemistry->C30_XS ,&my_chemistry->C30_XFe ,&my_chemistry->C30_fC - ,&my_chemistry->C30_fO + ,&my_chemistry->C30_fO ,&my_chemistry->C30_fMg ,&my_chemistry->C30_fAl ,&my_chemistry->C30_fSi - ,&my_chemistry->C30_fS + ,&my_chemistry->C30_fS ,&my_chemistry->C30_fFe - ,&my_chemistry->C30_fSiM - ,&my_chemistry->C30_fFeM - ,&my_chemistry->C30_fMg2SiO4 - ,&my_chemistry->C30_fMgSiO3 - ,&my_chemistry->C30_fFe3O4 - ,&my_chemistry->C30_fAC - ,&my_chemistry->C30_fSiO2D - ,&my_chemistry->C30_fMgO - ,&my_chemistry->C30_fFeS - ,&my_chemistry->C30_fAl2O3 - ,&my_rates->C30_r0SiM - ,&my_rates->C30_r0FeM - ,&my_rates->C30_r0Mg2SiO4 - ,&my_rates->C30_r0MgSiO3 - ,&my_rates->C30_r0Fe3O4 - ,&my_rates->C30_r0AC - ,&my_rates->C30_r0SiO2D - ,&my_rates->C30_r0MgO - ,&my_rates->C30_r0FeS - ,&my_rates->C30_r0Al2O3 - ,&my_rates->C30_a0SiM - ,&my_rates->C30_a0FeM - ,&my_rates->C30_a0Mg2SiO4 - ,&my_rates->C30_a0MgSiO3 - ,&my_rates->C30_a0Fe3O4 - ,&my_rates->C30_a0AC - ,&my_rates->C30_a0SiO2D - ,&my_rates->C30_a0MgO - ,&my_rates->C30_a0FeS - ,&my_rates->C30_a0Al2O3 - ,&my_rates->C30_v0SiM - ,&my_rates->C30_v0FeM - ,&my_rates->C30_v0Mg2SiO4 - ,&my_rates->C30_v0MgSiO3 - ,&my_rates->C30_v0Fe3O4 - ,&my_rates->C30_v0AC - ,&my_rates->C30_v0SiO2D - ,&my_rates->C30_v0MgO - ,&my_rates->C30_v0FeS - ,&my_rates->C30_v0Al2O3 - , my_rates->C30_N - ,&my_rates->C30_Size - , my_rates->C30_D - , my_rates->C30_T - ,&my_rates->C30_dD - ,&my_rates->C30_dT - , my_rates->C30_RSiM - , my_rates->C30_RFeM - , my_rates->C30_RMg2SiO4 - , my_rates->C30_RMgSiO3 - , my_rates->C30_RFe3O4 - , my_rates->C30_RAC - , my_rates->C30_RSiO2D - , my_rates->C30_RMgO - , my_rates->C30_RFeS - , my_rates->C30_RAl2O3 - ,&my_rates->C30_dRSiM - ,&my_rates->C30_dRFeM - ,&my_rates->C30_dRMg2SiO4 - ,&my_rates->C30_dRMgSiO3 - ,&my_rates->C30_dRFe3O4 - ,&my_rates->C30_dRAC - ,&my_rates->C30_dRSiO2D - ,&my_rates->C30_dRMgO - ,&my_rates->C30_dRFeS - ,&my_rates->C30_dRAl2O3 - , my_rates->HC30_SiM - , my_rates->HC30_FeM - , my_rates->HC30_Mg2SiO4 - , my_rates->HC30_MgSiO3 - , my_rates->HC30_Fe3O4 - , my_rates->HC30_AC - , my_rates->HC30_SiO2D - , my_rates->HC30_MgO - , my_rates->HC30_FeS - , my_rates->HC30_Al2O3 - , my_rates->OC30_SiM - , my_rates->OC30_FeM - , my_rates->OC30_Mg2SiO4 - , my_rates->OC30_MgSiO3 - , my_rates->OC30_Fe3O4 - , my_rates->OC30_AC - , my_rates->OC30_SiO2D - , my_rates->OC30_MgO - , my_rates->OC30_FeS - , my_rates->OC30_Al2O3 - , my_rates->LC30_SiM - , my_rates->LC30_FeM - , my_rates->LC30_Mg2SiO4 - , my_rates->LC30_MgSiO3 - , my_rates->LC30_Fe3O4 - , my_rates->LC30_AC - , my_rates->LC30_SiO2D - , my_rates->LC30_MgO - , my_rates->LC30_FeS - , my_rates->LC30_Al2O3 - , my_rates->KC30_SiM - , my_rates->KC30_FeM - , my_rates->KC30_Mg2SiO4 - , my_rates->KC30_MgSiO3 - , my_rates->KC30_Fe3O4 - , my_rates->KC30_AC - , my_rates->KC30_SiO2D - , my_rates->KC30_MgO - , my_rates->KC30_FeS - , my_rates->KC30_Al2O3 ,&my_chemistry->F13_XC - ,&my_chemistry->F13_XO + ,&my_chemistry->F13_XO ,&my_chemistry->F13_XMg ,&my_chemistry->F13_XAl ,&my_chemistry->F13_XSi - ,&my_chemistry->F13_XS + ,&my_chemistry->F13_XS ,&my_chemistry->F13_XFe ,&my_chemistry->F13_fC - ,&my_chemistry->F13_fO + ,&my_chemistry->F13_fO ,&my_chemistry->F13_fMg ,&my_chemistry->F13_fAl ,&my_chemistry->F13_fSi - ,&my_chemistry->F13_fS + ,&my_chemistry->F13_fS ,&my_chemistry->F13_fFe - ,&my_chemistry->F13_fSiM + ,&my_chemistry->loc_fFeM + ,&my_chemistry->loc_fMg2SiO4 + ,&my_chemistry->loc_fMgSiO3 + ,&my_chemistry->loc_fFeS + ,&my_chemistry->loc_freforg + ,&my_chemistry->loc_fvolorg + ,&my_chemistry->loc_fH2Oice + , my_chemistry->loc_r0FeM + , my_chemistry->loc_r0Mg2SiO4 + , my_chemistry->loc_r0MgSiO3 + , my_chemistry->loc_r0FeS + , my_chemistry->loc_r0reforg + , my_chemistry->loc_r0volorg + , my_chemistry->loc_r0H2Oice + ,&my_chemistry->C30_fSiM + ,&my_chemistry->C30_fFeM + ,&my_chemistry->C30_fMg2SiO4 + ,&my_chemistry->C30_fMgSiO3 + ,&my_chemistry->C30_fAC + ,&my_chemistry->C30_fSiO2D + ,&my_chemistry->C30_fMgO + ,&my_chemistry->C30_fFeS + ,&my_chemistry->C30_fAl2O3 + , my_chemistry->C30_r0SiM + , my_chemistry->C30_r0FeM + , my_chemistry->C30_r0Mg2SiO4 + , my_chemistry->C30_r0MgSiO3 + , my_chemistry->C30_r0AC + , my_chemistry->C30_r0SiO2D + , my_chemistry->C30_r0MgO + , my_chemistry->C30_r0FeS + , my_chemistry->C30_r0Al2O3 ,&my_chemistry->F13_fFeM ,&my_chemistry->F13_fMg2SiO4 ,&my_chemistry->F13_fMgSiO3 - ,&my_chemistry->F13_fFe3O4 - ,&my_chemistry->F13_fAC - ,&my_chemistry->F13_fSiO2D - ,&my_chemistry->F13_fMgO - ,&my_chemistry->F13_fFeS + ,&my_chemistry->F13_fFe3O4 + ,&my_chemistry->F13_fAC + ,&my_chemistry->F13_fSiO2D ,&my_chemistry->F13_fAl2O3 - ,&my_rates->F13_r0SiM - ,&my_rates->F13_r0FeM - ,&my_rates->F13_r0Mg2SiO4 - ,&my_rates->F13_r0MgSiO3 - ,&my_rates->F13_r0Fe3O4 - ,&my_rates->F13_r0AC - ,&my_rates->F13_r0SiO2D - ,&my_rates->F13_r0MgO - ,&my_rates->F13_r0FeS - ,&my_rates->F13_r0Al2O3 - ,&my_rates->F13_a0SiM - ,&my_rates->F13_a0FeM - ,&my_rates->F13_a0Mg2SiO4 - ,&my_rates->F13_a0MgSiO3 - ,&my_rates->F13_a0Fe3O4 - ,&my_rates->F13_a0AC - ,&my_rates->F13_a0SiO2D - ,&my_rates->F13_a0MgO - ,&my_rates->F13_a0FeS - ,&my_rates->F13_a0Al2O3 - ,&my_rates->F13_v0SiM - ,&my_rates->F13_v0FeM - ,&my_rates->F13_v0Mg2SiO4 - ,&my_rates->F13_v0MgSiO3 - ,&my_rates->F13_v0Fe3O4 - ,&my_rates->F13_v0AC - ,&my_rates->F13_v0SiO2D - ,&my_rates->F13_v0MgO - ,&my_rates->F13_v0FeS - ,&my_rates->F13_v0Al2O3 - , my_rates->F13_N - ,&my_rates->F13_Size - , my_rates->F13_D - , my_rates->F13_T - ,&my_rates->F13_dD - ,&my_rates->F13_dT - , my_rates->F13_RSiM - , my_rates->F13_RFeM - , my_rates->F13_RMg2SiO4 - , my_rates->F13_RMgSiO3 - , my_rates->F13_RFe3O4 - , my_rates->F13_RAC - , my_rates->F13_RSiO2D - , my_rates->F13_RMgO - , my_rates->F13_RFeS - , my_rates->F13_RAl2O3 - ,&my_rates->F13_dRSiM - ,&my_rates->F13_dRFeM - ,&my_rates->F13_dRMg2SiO4 - ,&my_rates->F13_dRMgSiO3 - ,&my_rates->F13_dRFe3O4 - ,&my_rates->F13_dRAC - ,&my_rates->F13_dRSiO2D - ,&my_rates->F13_dRMgO - ,&my_rates->F13_dRFeS - ,&my_rates->F13_dRAl2O3 - , my_rates->HF13_SiM - , my_rates->HF13_FeM - , my_rates->HF13_Mg2SiO4 - , my_rates->HF13_MgSiO3 - , my_rates->HF13_Fe3O4 - , my_rates->HF13_AC - , my_rates->HF13_SiO2D - , my_rates->HF13_MgO - , my_rates->HF13_FeS - , my_rates->HF13_Al2O3 - , my_rates->OF13_SiM - , my_rates->OF13_FeM - , my_rates->OF13_Mg2SiO4 - , my_rates->OF13_MgSiO3 - , my_rates->OF13_Fe3O4 - , my_rates->OF13_AC - , my_rates->OF13_SiO2D - , my_rates->OF13_MgO - , my_rates->OF13_FeS - , my_rates->OF13_Al2O3 - , my_rates->LF13_SiM - , my_rates->LF13_FeM - , my_rates->LF13_Mg2SiO4 - , my_rates->LF13_MgSiO3 - , my_rates->LF13_Fe3O4 - , my_rates->LF13_AC - , my_rates->LF13_SiO2D - , my_rates->LF13_MgO - , my_rates->LF13_FeS - , my_rates->LF13_Al2O3 - , my_rates->KF13_SiM - , my_rates->KF13_FeM - , my_rates->KF13_Mg2SiO4 - , my_rates->KF13_MgSiO3 - , my_rates->KF13_Fe3O4 - , my_rates->KF13_AC - , my_rates->KF13_SiO2D - , my_rates->KF13_MgO - , my_rates->KF13_FeS - , my_rates->KF13_Al2O3 + , my_chemistry->F13_r0FeM + , my_chemistry->F13_r0Mg2SiO4 + , my_chemistry->F13_r0MgSiO3 + , my_chemistry->F13_r0Fe3O4 + , my_chemistry->F13_r0AC + , my_chemistry->F13_r0SiO2D + , my_chemistry->F13_r0Al2O3 + , my_rates->gr_N + ,&my_rates->gr_Size + ,&my_rates->gr_dT + , my_rates->gr_Td + , my_rates->loc_kpFeM + , my_rates->loc_kpMg2SiO4 + , my_rates->loc_kpMgSiO3 + , my_rates->loc_kpFeS + , my_rates->loc_kpreforg + , my_rates->loc_kpvolorg + , my_rates->loc_kpH2Oice + , my_rates->C30_kpSiM + , my_rates->C30_kpFeM + , my_rates->C30_kpMg2SiO4 + , my_rates->C30_kpMgSiO3 + , my_rates->C30_kpAC + , my_rates->C30_kpSiO2D + , my_rates->C30_kpMgO + , my_rates->C30_kpFeS + , my_rates->C30_kpAl2O3 + , my_rates->F13_kpFeM + , my_rates->F13_kpMg2SiO4 + , my_rates->F13_kpMgSiO3 + , my_rates->F13_kpFe3O4 + , my_rates->F13_kpAC + , my_rates->F13_kpSiO2D + , my_rates->F13_kpAl2O3 + , my_rates->h2dustS + , my_rates->h2dustC + , my_rates->gas_grain2 + ,&my_rates->gamma_isrf2 + , my_rates->grogr #endif ); @@ -964,6 +794,7 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, + gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, //#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, //#ifdef GRACKLE_MD @@ -1034,6 +865,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.MgO_density = MgO_density; my_fields.FeS_density = FeS_density; my_fields.Al2O3_density = Al2O3_density; + my_fields.reforg_density = reforg_density; + my_fields.volorg_density = volorg_density; + my_fields.H2Oice_density = H2Oice_density; #endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 1bbf96d6..74ef7655 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1,7 +1,5 @@ #include "phys_const.def" #define CHEM_DEBUG -#define CORRECTED_BY_CHIAKI2020FEB -#define CORRECTED_BY_CHIAKI2020MAY !======================================================================= !/////////////////// SUBROUTINE SOLVE_RATE_COOL_G \\\\\\\\\\\\\\\\\\\\\ @@ -48,7 +46,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing -#ifdef GRACKLE_MD & , imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -59,10 +56,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi - & , loc_XS, loc_XFe - & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi - & , loc_fS, loc_fFe + & , reforg, volorg, H2Oice & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -106,81 +100,43 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 + & , loc_XC , loc_XO, loc_XMg, loc_XAl + & , loc_XSi, loc_XS, loc_XFe + & , loc_fC , loc_fO, loc_fMg, loc_fAl + & , loc_fSi, loc_fS, loc_fFe & , C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe & , C30_fC , C30_fO, C30_fMg, C30_fAl & , C30_fSi, C30_fS, C30_fFe - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 & , F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe & , F13_fC , F13_fO, F13_fMg, F13_fAl & , F13_fSi, F13_fS, F13_fFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 -#endif + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, gasgr2a, gamma_isrf2a, grogra & ) ! @@ -300,9 +256,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, & iradtrans, iradcoupled, iradstep, irt_honly, & iisrffield -#ifdef GRACKLE_MD & ,imchem, igrgr -#endif real*8 dx, dt, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, dtoh, z_solar, @@ -318,13 +272,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & u(in,jn,kn), v(in,jn,kn), w(in,jn,kn), & metal(in,jn,kn), dust(in,jn,kn), & Vheat(in,jn,kn), Mheat(in,jn,kn) -#ifdef GRACKLE_MD - R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) - real*8 loc_XC , loc_XO, loc_XMg, loc_XAl - & , loc_XSi, loc_XS, loc_XFe - real*8 loc_fC , loc_fO, loc_fMg, loc_fAl - & , loc_fSi, loc_fS, loc_fFe R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -333,11 +280,14 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) -#endif + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) + R_PREC metal_loc(in,jn,kn) + & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) ! Radiative transfer fields @@ -366,7 +316,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & reHeII2a(nratec), reHeIIIa(nratec), brema(nratec), & compa, piHI, piHeI, piHeII, comp_xraya, comp_temp, & gammaha, isrf, regra(nratec), gamma_isrfa -#ifdef GRACKLE_MD real*8 cieY06a(nratec) integer LH2_N(3), LH2_Size real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) @@ -401,100 +350,51 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_dD, grain_dT & , Hgrain(grain_Size), Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer impop3 + integer immulti, impop3, idspecies, itdspecies, idsub + real*8 loc_XC , loc_XO, loc_XMg, loc_XAl + & , loc_XSi, loc_XS, loc_XFe + real*8 loc_fC , loc_fO, loc_fMg, loc_fAl + & , loc_fSi, loc_fS, loc_fFe real*8 C30_XC , C30_XO, C30_XMg, C30_XAl & , C30_XSi, C30_XS, C30_XFe real*8 C30_fC , C30_fO, C30_fMg, C30_fAl & , C30_fSi, C30_fS, C30_fFe - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - integer C30_N(3), C30_Size - real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT - real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) - & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) - & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) - & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) - & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) - real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - real*8 HC30_SiM(C30_Size), HC30_FeM(C30_Size) - & , HC30_Mg2SiO4(C30_Size), HC30_MgSiO3(C30_Size) - & , HC30_Fe3O4(C30_Size), HC30_AC(C30_Size) - & , HC30_SiO2D(C30_Size), HC30_MgO(C30_Size) - & , HC30_FeS(C30_Size), HC30_Al2O3(C30_Size) - real*8 OC30_SiM(C30_Size), OC30_FeM(C30_Size) - & , OC30_Mg2SiO4(C30_Size), OC30_MgSiO3(C30_Size) - & , OC30_Fe3O4(C30_Size), OC30_AC(C30_Size) - & , OC30_SiO2D(C30_Size), OC30_MgO(C30_Size) - & , OC30_FeS(C30_Size), OC30_Al2O3(C30_Size) - real*8 LC30_SiM(C30_Size), LC30_FeM(C30_Size) - & , LC30_Mg2SiO4(C30_Size), LC30_MgSiO3(C30_Size) - & , LC30_Fe3O4(C30_Size), LC30_AC(C30_Size) - & , LC30_SiO2D(C30_Size), LC30_MgO(C30_Size) - & , LC30_FeS(C30_Size), LC30_Al2O3(C30_Size) - real*8 KC30_SiM(C30_Size), KC30_FeM(C30_Size) - & , KC30_Mg2SiO4(C30_Size), KC30_MgSiO3(C30_Size) - & , KC30_Fe3O4(C30_Size), KC30_AC(C30_Size) - & , KC30_SiO2D(C30_Size), KC30_MgO(C30_Size) - & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) real*8 F13_XC , F13_XO, F13_XMg, F13_XAl & , F13_XSi, F13_XS, F13_XFe real*8 F13_fC , F13_fO, F13_fMg, F13_fAl & , F13_fSi, F13_fS, F13_fFe - real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - integer F13_N(3), F13_Size - real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT - real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) - & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) - & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) - & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) - & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) - real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - real*8 HF13_SiM(F13_Size), HF13_FeM(F13_Size) - & , HF13_Mg2SiO4(F13_Size), HF13_MgSiO3(F13_Size) - & , HF13_Fe3O4(F13_Size), HF13_AC(F13_Size) - & , HF13_SiO2D(F13_Size), HF13_MgO(F13_Size) - & , HF13_FeS(F13_Size), HF13_Al2O3(F13_Size) - real*8 OF13_SiM(F13_Size), OF13_FeM(F13_Size) - & , OF13_Mg2SiO4(F13_Size), OF13_MgSiO3(F13_Size) - & , OF13_Fe3O4(F13_Size), OF13_AC(F13_Size) - & , OF13_SiO2D(F13_Size), OF13_MgO(F13_Size) - & , OF13_FeS(F13_Size), OF13_Al2O3(F13_Size) - real*8 LF13_SiM(F13_Size), LF13_FeM(F13_Size) - & , LF13_Mg2SiO4(F13_Size), LF13_MgSiO3(F13_Size) - & , LF13_Fe3O4(F13_Size), LF13_AC(F13_Size) - & , LF13_SiO2D(F13_Size), LF13_MgO(F13_Size) - & , LF13_FeS(F13_Size), LF13_Al2O3(F13_Size) - real*8 KF13_SiM(F13_Size), KF13_FeM(F13_Size) - & , KF13_Mg2SiO4(F13_Size), KF13_MgSiO3(F13_Size) - & , KF13_Fe3O4(F13_Size), KF13_AC(F13_Size) - & , KF13_SiO2D(F13_Size), KF13_MgO(F13_Size) - & , KF13_FeS(F13_Size), KF13_Al2O3(F13_Size) -#endif + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) + real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 gasgr2a(nratec), gamma_isrf2a real*8 avgsighi, avgsighei, avgsigheii @@ -511,7 +411,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k13dda(nratec, 14), h2dusta(nratec, ndratec), & ncrna(nratec), ncrd1a(nratec), ncrd2a(nratec), & k24, k25, k26, k27, k28, k29, k30, k31 -#ifdef GRACKLE_MD real*8 k125a(nratec), k129a(nratec), k130a(nratec) & , k131a(nratec), k132a(nratec), k133a(nratec) & , k134a(nratec), k135a(nratec), k136a(nratec) @@ -532,7 +431,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kz48a(nratec), kz49a(nratec), kz50a(nratec) & , kz51a(nratec), kz52a(nratec), kz53a(nratec) & , kz54a(nratec) -#endif ! Cloudy cooling data @@ -604,7 +502,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k55(in), k56(in), k57(in), k58(in), & k13dd(in, 14), h2dust(in), & ncrn(in), ncrd1(in), ncrd2(in) -#ifdef GRACKLE_MD real*8 DMp(in) , HDIIp(in) , HeHIIp(in) & , CIp(in) , CIIp(in) , COp(in) & , CO2p(in) , OIp(in) , OHp(in) @@ -613,10 +510,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , CH2p(in) , COIIp(in) , OIIp(in) & , OHIIp(in) , H2OIIp(in) , H3OIIp(in) & , O2IIp(in) , Mgp(in) , Alp(in) - & , Sp(in) , Fep(in) , SiMp(in) - & , FeMp(in) , Mg2SiO4p(in), MgSiO3p(in) - & , Fe3O4p(in), ACp(in) , SiO2Dp(in) - & , MgOp(in) , FeSp(in) , Al2O3p(in) + & , Sp(in) , Fep(in) + R_PREC SiMp(in), FeMp(in), Mg2SiO4p(in) + & , MgSiO3p(in), Fe3O4p(in), ACp(in) + & , SiO2Dp(in), MgOp(in), FeSp(in) + & , Al2O3p(in) + & , reforgp(in), volorgp(in), H2Oicep(in) real*8 k125(in), k129(in), k130(in), k131(in), k132(in) & , k133(in), k134(in), k135(in), k136(in), k137(in) @@ -630,9 +529,19 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) - real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) - & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) -#endif + real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + real*8 grogra(nratec) + real*8 kdSiM(in), kdFeM(in), kdMg2SiO4(in) + & , kdMgSiO3(in), kdFe3O4(in), kdAC(in) + & , kdSiO2D(in), kdMgO(in), kdFeS(in) + & , kdAl2O3(in) + & , kdreforg(in), kdvolorg(in), kdH2Oice(in) +! grain temperature + real*8 tSiM(in), tFeM(in), tMg2SiO4(in) + & , tMgSiO3(in), tFe3O4(in), tAC(in) + & , tSiO2D(in), tMgO(in), tFeS(in) + & , tAl2O3(in) + & , treforg(in), tvolorg(in), tH2Oice(in) ! Cooling/heating row locals @@ -654,11 +563,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, #ifdef CHEM_DEBUG integer ierr_max #endif -#ifdef GRACKLE_MD - integer,parameter :: i_eng = 49 -#else - integer,parameter :: i_eng = 13 -#endif + integer,parameter :: i_eng = 52 real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) & , dspdot(i_eng), dspdot1(i_eng) & , ddsp(i_eng), der(i_eng,i_eng) @@ -690,12 +595,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 ' coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) uvel = uxyz / utim -#ifdef CORRECTED_BY_CHIAKI2020MAY - chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) ! 1 eV per REACTION -#else c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed - chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed -#endif +c chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed + chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) ! 1 eV per REACTION GC202002 dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / @@ -703,10 +605,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dlogtem = (log(temend) - log(temstart))/real(nratec-1, DKIND) -#ifdef CORRECTED_BY_CHIAKI2020FEB - if (ispecies .gt. 0) then +! We better make consistent at first GC202002 -! Correct the species to ensure consistency (i.e. type conservation) + if (ispecies .gt. 0) then #define ABUNDANCE_CORRECTION #ifdef ABUNDANCE_CORRECTION @@ -714,7 +615,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & HM, H2I, H2II, DI, DII, HDI, metal, & d, is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, fh, dtoh -#ifdef GRACKLE_MD & , imchem, igrgr, dom & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -725,7 +625,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , impop3 + & , reforg, volorg, H2Oice + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi & , loc_XS, loc_XFe @@ -739,12 +640,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , F13_XS, F13_XFe & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi & , F13_fS, F13_fFe -#endif & ) #endif endif -#endif ! Convert densities from comoving to proper @@ -752,7 +651,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, -#ifdef GRACKLE_MD & imchem, igrgr, & DM, HDII, HeHII, & CI, CII, CO, CO2, @@ -763,20 +661,19 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, - & impop3, + & reforg, volorg, H2Oice, + & immulti, impop3, idspecies, itdspecies, idsub, & metal_loc, metal_C30, metal_F13, -#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, & aye**(-3)) endif -!!! write(*,*) 'CHECK1', d(1,1,1), e(1,1,1), tbase1, xbase1 +!! write(*,*) 'CHECK1', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 #ifdef ABUNDANCE_CORRECTION call ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, -#ifdef GRACKLE_MD & imchem, igrgr, & DM, HDII, HeHII, & CI, CII, CO, CO2, @@ -787,13 +684,14 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, - & impop3, + & reforg, volorg, H2Oice, + & immulti, impop3, idspecies, itdspecies, + & idsub, & metal_loc, metal_C30, metal_F13, -#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal) #endif -!!! write(*,*) 'CHECK2', d(1,1,1), e(1,1,1) +!! write(*,*) 'CHECK2', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 ! Loop over zones, and do an entire i-column in one go @@ -934,7 +832,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing, itmask -#ifdef GRACKLE_MD & , imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -945,6 +842,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , cieY06a & , LH2_N, LH2_Size & , LH2_D, LH2_T, LH2_H @@ -976,65 +874,34 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 -#endif + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice + & , gasgr2a, gamma_isrf2a & ) @@ -1067,7 +934,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & iradtrans, kdissH2I, xH2shield, itmask -#ifdef GRACKLE_MD & , fh, metal & , DM, HDII, HeHII, imetal, imchem, igrgr & , CI, CII, CO, CO2 @@ -1078,6 +944,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -1105,66 +972,37 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 - & , kd0, kd1, kd2, kd3, kd4, kd5, kd6, kd7, kd8, kd9 -#endif + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, rhoH, grogra + & , kdSiM, kdFeM, kdMg2SiO4 + & , kdMgSiO3, kdFe3O4, kdAC, kdSiO2D, kdMgO, kdFeS + & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice & ) ! Compute dedot and HIdot, the rates of change of de and HI @@ -1184,7 +1022,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k28shield, k29shield, k30shield, k31shield, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask, edot, chunit, dom) + & itmask, edot, chunit, dom + & ) #ifdef SWITCH_TO_NR_SCHEME ! move itmask temporary array @@ -1421,8 +1260,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo ! end loop over i ! Update total and gas energy -!!! if((j.eq.1) .and. (k.eq.1)) -!!! & write(*,*) 'CHECK4', d(1,1,1), e(1,1,1), edot(1) +!! write(*,*) 'CHECK4', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 if (icool .eq. 1) then do i = is+1, ie+1 if (itmask(i)) then @@ -1443,13 +1281,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif ! itmask enddo endif -!! if((j.eq.10) .and. (k.eq.7)) then -!! i = 10 -!! write(*,*) 'CHECK5', d(i,j,k)*dom, tgas(i) -!! & , de(i,j,k)/d(i,j,k) -!! & , HI(i,j,k)/d(i,j,k) -!! & , HII(i,j,k)/d(i,j,k) -!! endif +!! write(*,*) 'CHECK5', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 if (ispecies .gt. 0) then @@ -1473,7 +1305,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask -#ifdef GRACKLE_MD & , DM, HDII, HeHII, imetal, metal, imchem, igrgr & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -1483,6 +1314,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , k125, k129, k130, k131, k132 & , k133, k134, k135, k136, k137 & , k148, k149, k150, k151, k152 @@ -1504,12 +1336,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mgp, Alp, Sp, Fep & , SiMp, FeMp, Mg2SiO4p, MgSiO3p, Fe3O4p & , ACp, SiO2Dp, MgOp, FeSp, Al2O3p - & , kd0, kd1, kd2, kd3, kd4 - & , kd5, kd6, kd7, kd8, kd9 -#endif + & , reforgp, volorgp, H2Oicep + & , kdSiM, kdFeM, kdMg2SiO4, kdMgSiO3, kdFe3O4 + & , kdAC, kdSiO2D, kdMgO, kdFeS, kdAl2O3 + & , kdreforg, kdvolorg, kdH2Oice & ) -!!! if((j.eq.1) .and. (k.eq.1)) -!!! & write(*,*) 'CHECKS', d(1,1,1), e(1,1,1) +!! write(*,*) 'CHECKS', d(1,1,1), Fe(1,1,1) #ifdef SWITCH_TO_NR_SCHEME do i = is+1, ie+1 @@ -1542,13 +1374,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (ispecies .gt. 0) nsp = 6 if (ispecies .gt. 1) nsp = nsp + 3 if (ispecies .gt. 2) nsp = nsp + 3 -#ifdef GRACKLE_MD if (ispecies .gt. 3) nsp = nsp + 3 if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) nsp = nsp + 19 - if (igrgr .eq. 1) nsp = nsp + 14 +!! if (imchem .eq. 1) nsp = nsp + 19 +!! if (igrgr .eq. 1) nsp = nsp + 14 + if (imchem .eq. 1) nsp = nsp + 36 endif -#endif nsp = nsp + imp_eng allocate(idsp(nsp)) allocate(mtrx(nsp,nsp)) @@ -1576,7 +1407,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(11) = DII(i,j,k) dsp(12) = HDI(i,j,k) endif -#ifdef GRACKLE_MD if ( ispecies .gt. 3 ) then dsp(13) = DM(i,j,k) dsp(14) = HDII(i,j,k) @@ -1603,8 +1433,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(32) = H2OII(i,j,k) dsp(33) = H3OII(i,j,k) dsp(34) = O2II(i,j,k) - endif - if ( igrgr .eq. 1 ) then +!! endif +!! if ( igrgr .eq. 1 ) then dsp(35) = Mg(i,j,k) dsp(36) = Al(i,j,k) dsp(37) = S(i,j,k) @@ -1619,9 +1449,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(46) = MgO(i,j,k) dsp(47) = FeS(i,j,k) dsp(48) = Al2O3(i,j,k) + dsp(49) = reforg(i,j,k) + dsp(50) = volorg(i,j,k) + dsp(51) = H2Oice(i,j,k) endif endif -#endif dsp(i_eng) = e(i,j,k) id = 0 @@ -1643,7 +1475,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, idsp(id) = isp enddo endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then do isp = 13, 15 id = id + 1 @@ -1656,15 +1487,14 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, id = id + 1 idsp(id) = isp enddo - endif - if (igrgr .eq. 1) then - do isp = 35, 48 +!! endif +!! if (igrgr .eq. 1) then + do isp = 35, 51 id = id + 1 idsp(id) = isp enddo endif endif -#endif if ( imp_eng .eq.1 ) then id = id + 1 idsp(id) = i_eng @@ -1695,7 +1525,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if ( ispecies .gt. 2 ) then write(6,*) DI(i,j,k), DII(i,j,k), HDI(i,j,k) endif -#ifdef GRACKLE_MD if ( ispecies .gt. 3 ) then write(6,*) DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) endif @@ -1709,8 +1538,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, write(6,*) CH(i,j,k), CH2(i,j,k), COII(i,j,k) write(6,*) OII(i,j,k), OHII(i,j,k), H2OII(i,j,k) & , H3OII(i,j,k), O2II(i,j,k) - endif - if ( igrgr .eq. 1 ) then +!! endif +!! if ( igrgr .eq. 1 ) then write(6,*) Mg(i,j,k), Al(i,j,k) & , S(i,j,k), Fe(i,j,k) write(6,*) SiM(i,j,k), FeM(i,j,k) @@ -1718,9 +1547,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Fe3O4(i,j,k) write(6,*) AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) & , FeS(i,j,k), Al2O3(i,j,k) + write(6,*) reforg(i,j,k) + & , volorg(i,j,k), H2Oice(i,j,k) endif endif -#endif if ( imetal .eq. 1 ) then write(6,*) metal(i,j,k) endif @@ -1808,7 +1638,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) -#ifdef GRACKLE_MD & , imchem, igrgr & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a @@ -1853,77 +1682,35 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 -#endif + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, grogra + & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) + & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) + & , treforg(i), tvolorg(i), tH2Oice(i) + & , gasgr2a, gamma_isrf2a & , imp_eng) !!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) then @@ -2000,7 +1787,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) -#ifdef GRACKLE_MD & , imchem, igrgr & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a @@ -2045,77 +1831,35 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , OC30_SiM, OC30_FeM, OC30_Mg2SiO4, OC30_MgSiO3 - & , OC30_Fe3O4, OC30_AC, OC30_SiO2D, OC30_MgO - & , OC30_FeS, OC30_Al2O3 - & , LC30_SiM, LC30_FeM, LC30_Mg2SiO4, LC30_MgSiO3 - & , LC30_Fe3O4, LC30_AC, LC30_SiO2D, LC30_MgO - & , LC30_FeS, LC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , OF13_SiM, OF13_FeM, OF13_Mg2SiO4, OF13_MgSiO3 - & , OF13_Fe3O4, OF13_AC, OF13_SiO2D, OF13_MgO - & , OF13_FeS, OF13_Al2O3 - & , LF13_SiM, LF13_FeM, LF13_Mg2SiO4, LF13_MgSiO3 - & , LF13_Fe3O4, LF13_AC, LF13_SiO2D, LF13_MgO - & , LF13_FeS, LF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 -#endif + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, grogra + & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) + & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) + & , treforg(i), tvolorg(i), tH2Oice(i) + & , gasgr2a, gamma_isrf2a & , imp_eng) !!! write(*,*) 'g', d(i,j,k)*dom, tgas, dspdot1(1:15) @@ -2280,7 +2024,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, DII(i,j,k) = dsp(11) HDI(i,j,k) = dsp(12) endif -#ifdef GRACKLE_MD if ( ispecies .gt. 3 ) then DM(i,j,k) = dsp(13) HDII(i,j,k) = dsp(14) @@ -2307,8 +2050,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, H2OII(i,j,k) = dsp(32) H3OII(i,j,k) = dsp(33) O2II(i,j,k) = dsp(34) - endif - if ( igrgr .eq. 1 ) then +!! endif +!! if ( igrgr .eq. 1 ) then Mg(i,j,k) = dsp(35) Al(i,j,k) = dsp(36) S(i,j,k) = dsp(37) @@ -2323,9 +2066,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, MgO(i,j,k) = dsp(46) FeS(i,j,k) = dsp(47) Al2O3(i,j,k) = dsp(48) + reforg(i,j,k) = dsp(49) + volorg(i,j,k) = dsp(50) + H2Oice(i,j,k) = dsp(51) endif endif -#endif + e(i,j,k) = dsp(i_eng) if (icool .eq. 1) then @@ -2356,8 +2102,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo #endif endif ! if (ispecies .gt. 0) then -!!! if((j.eq.1) .and. (k.eq.1)) -!!! & write(*,*) 'CHECK6', d(1,1,1), e(1,1,1) + +!! write(*,*) 'CHECK6', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 #ifdef SWITCH_TO_NR_SCHEME ! return itmask @@ -2449,7 +2195,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, -#ifdef GRACKLE_MD & imchem, igrgr, & DM, HDII, HeHII, & CI, CII, CO, CO2, @@ -2460,9 +2205,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, - & impop3, + & reforg, volorg, H2Oice, + & immulti, impop3, idspecies, itdspecies, idsub, & metal_loc, metal_C30, metal_F13, -#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, & aye**3) @@ -2473,13 +2218,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Correct the species to ensure consistency (i.e. type conservation) -!!! write(*,*) 'CHECK7', d(1,1,1), e(1,1,1) +!! write(*,*) 'CHECK7', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 #ifdef ABUNDANCE_CORRECTION call make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, & d, is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, fh, dtoh -#ifdef GRACKLE_MD & , imchem, igrgr, dom & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -2490,7 +2234,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , impop3 + & , reforg, volorg, H2Oice + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi & , loc_XS, loc_XFe @@ -2504,12 +2249,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , F13_XS, F13_XFe & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi & , F13_fS, F13_fFe -#endif & ) #endif endif -!!! write(*,*) 'CHECK8', d(1,1,1), e(1,1,1) +!! write(*,*) 'CHECK8', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 flush(6) return end @@ -2520,7 +2264,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, -#ifdef GRACKLE_MD & imchem, igrgr, & DM, HDII, HeHII, & CI, CII, CO, CO2, @@ -2531,9 +2274,10 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, - & impop3, + & reforg, volorg, H2Oice, + & immulti, impop3, idspecies, itdspecies, + & idsub, & metal_loc, metal_C30, metal_F13, -#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, & factor) @@ -2551,7 +2295,6 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), & d(in,jn,kn), metal(in,jn,kn), dust(in,jn,kn) -#ifdef GRACKLE_MD integer imchem, igrgr R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) @@ -2561,14 +2304,15 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) - integer impop3 + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) + integer immulti, impop3, idspecies, itdspecies, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) -#endif real*8 factor ! locals @@ -2621,7 +2365,6 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, enddo enddo endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then do k = ks+1, ke+1 do j = js+1, je+1 @@ -2633,18 +2376,16 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, enddo enddo endif -#endif if (imetal .eq. 1) then do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 metal(i,j,k) = metal(i,j,k)*factor + if (immulti .gt. 0) then metal_loc(i,j,k) = metal_loc(i,j,k)*factor - if (impop3 .gt. 0) then metal_C30(i,j,k) = metal_C30(i,j,k)*factor metal_F13(i,j,k) = metal_F13(i,j,k)*factor endif -#ifdef GRACKLE_MD if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then CI(i,j,k) = CI(i,j,k)*factor @@ -2666,8 +2407,8 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = H2OII(i,j,k)*factor H3OII(i,j,k) = H3OII(i,j,k)*factor O2II(i,j,k) = O2II(i,j,k)*factor - endif - if (igrgr .eq. 1) then +!! endif +!! if (igrgr .eq. 1) then Mg(i,j,k) = Mg(i,j,k)*factor Al(i,j,k) = Al(i,j,k)*factor S(i,j,k) = S(i,j,k)*factor @@ -2682,9 +2423,11 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, MgO(i,j,k) = MgO(i,j,k)*factor FeS(i,j,k) = FeS(i,j,k)*factor Al2O3(i,j,k) = Al2O3(i,j,k)*factor + reforg(i,j,k) = reforg(i,j,k)*factor + volorg(i,j,k) = volorg(i,j,k)*factor + H2Oice(i,j,k) = H2Oice(i,j,k)*factor endif endif -#endif enddo enddo enddo @@ -2707,7 +2450,6 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, -#ifdef GRACKLE_MD & imchem, igrgr, & DM, HDII, HeHII, & CI, CII, CO, CO2, @@ -2718,9 +2460,10 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & Mg, Al, S, Fe, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, - & impop3, + & reforg, volorg, H2Oice, + & immulti, impop3, idspecies, itdspecies, + & idsub, & metal_loc, metal_C30, metal_F13, -#endif & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal) c ------------------------------------------------------------------- @@ -2737,7 +2480,6 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), & metal(in,jn,kn) -#ifdef GRACKLE_MD integer imchem, igrgr R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) @@ -2747,14 +2489,15 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) - integer impop3 + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) + integer immulti, impop3, idspecies, itdspecies, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) -#endif ! locals @@ -2796,7 +2539,6 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, enddo enddo endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then do k = ks+1, ke+1 do j = js+1, je+1 @@ -2808,22 +2550,20 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, enddo enddo endif -#endif if (imetal .eq. 1) then do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 metal(i,j,k) = min(max(metal(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) + if( immulti .gt. 0 ) then metal_loc(i,j,k) = min(max(metal_loc(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) - if( impop3 .gt. 0 ) then metal_C30(i,j,k) = min(max(metal_C30(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) metal_F13(i,j,k) = min(max(metal_F13(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) endif -#ifdef GRACKLE_MD if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then CI(i,j,k) = max(CI(i,j,k), tiny) @@ -2845,8 +2585,8 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = max(H2OII(i,j,k), tiny) H3OII(i,j,k) = max(H3OII(i,j,k), tiny) O2II(i,j,k) = max(O2II(i,j,k), tiny) - endif - if (igrgr .eq. 1) then +!! endif +!! if (igrgr .eq. 1) then Mg(i,j,k) = max(Mg(i,j,k), tiny) Al(i,j,k) = max(Al(i,j,k), tiny) S(i,j,k) = max(S(i,j,k), tiny) @@ -2861,9 +2601,11 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, MgO(i,j,k) = max(MgO(i,j,k), tiny) FeS(i,j,k) = max(FeS(i,j,k), tiny) Al2O3(i,j,k) = max(Al2O3(i,j,k), tiny) + reforg(i,j,k) = max(reforg(i,j,k), tiny) + volorg(i,j,k) = max(volorg(i,j,k), tiny) + H2Oice(i,j,k) = max(H2Oice(i,j,k), tiny) endif endif -#endif enddo enddo enddo @@ -2902,7 +2644,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & iradtrans, kdissH2I, xH2shield, itmask -#ifdef GRACKLE_MD & , fh, metal & , DM, HDII, HeHII, imetal, imchem, igrgr & , CI, CII, CO, CO2 @@ -2913,6 +2654,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -2940,66 +2682,37 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , impop3 + & , immulti, impop3, idspecies, itdspecies, idsub & , metal_loc, metal_C30, metal_F13 - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 - & , kd0, kd1, kd2, kd3, kd4, kd5, kd6, kd7, kd8, kd9 -#endif + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , h2dustSa, h2dustCa, rhoH, grogra + & , kdSiM, kdFeM, kdMg2SiO4 + & , kdMgSiO3, kdFe3O4, kdAC, kdSiO2D, kdMgO, kdFeS + & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice + & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 + & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 + & , treforg, tvolorg, tH2Oice & ) ! ------------------------------------------------------------------- @@ -3030,7 +2743,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & k24, k25, k26, k28, k29, k30, k31, & piHI, piHeI, & avgsighi, avgsighei, avgsigheii -#ifdef GRACKLE_MD real*8 k125a(nratec), k129a(nratec), k130a(nratec) & , k131a(nratec), k132a(nratec), k133a(nratec) & , k134a(nratec), k135a(nratec), k136a(nratec) @@ -3051,15 +2763,13 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , kz48a(nratec), kz49a(nratec), kz50a(nratec) & , kz51a(nratec), kz52a(nratec), kz53a(nratec) & , kz54a(nratec) -#endif ! Density fields R_PREC d(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), - & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) -#ifdef GRACKLE_MD + & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) R_PREC metal(in,jn,kn) R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) @@ -3071,12 +2781,13 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) integer imetal, imchem, igrgr -#endif ! Radiation fields @@ -3099,7 +2810,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & k24shield(in), k25shield(in), k26shield(in), & k28shield(in), k29shield(in), k30shield(in), & k31shield(in) -#ifdef GRACKLE_MD real*8 k125(in), k129(in), k130(in), k131(in), k132(in) & , k133(in), k134(in), k135(in), k136(in), k137(in) & , k148(in), k149(in), k150(in), k151(in), k152(in) @@ -3112,7 +2822,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) -#endif ! 1D temporaries (passed in) integer*8 indixe(in) @@ -3139,111 +2848,91 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & d_logtem0, d_logtem9, d_dlogtem, divrho, N_H2, & f_shield, b_doppler, l_H2shield real*8 k13_CID, k13_DT -#ifdef GRACKLE_MD real*8 k13ind -#endif -#ifdef GRACKLE_MD real*8 logT(in), logrho(in) integer grain_N(2), grain_Size real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Hgrain(grain_Size) - integer impop3 - real*8 C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe + integer immulti, impop3, idspecies, itdspecies, idsub + real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) + & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) + & , loc_r0H2Oice(3) real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fAC, C30_fSiO2D, C30_fMgO & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - real*8 C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - real*8 C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - integer C30_N(3), C30_Size - real*8 C30_D(C30_N(1)), C30_T(C30_N(2)), C30_dD, C30_dT - real*8 C30_RSiM(C30_N(3)), C30_RFeM(C30_N(3)) - & , C30_RMg2SiO4(C30_N(3)), C30_RMgSiO3(C30_N(3)) - & , C30_RFe3O4(C30_N(3)), C30_RAC(C30_N(3)) - & , C30_RSiO2D(C30_N(3)), C30_RMgO(C30_N(3)) - & , C30_RFeS(C30_N(3)), C30_RAl2O3(C30_N(3)) - real*8 C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - real*8 HC30_SiM(C30_Size), HC30_FeM(C30_Size) - & , HC30_Mg2SiO4(C30_Size), HC30_MgSiO3(C30_Size) - & , HC30_Fe3O4(C30_Size), HC30_AC(C30_Size) - & , HC30_SiO2D(C30_Size), HC30_MgO(C30_Size) - & , HC30_FeS(C30_Size), HC30_Al2O3(C30_Size) - real*8 KC30_SiM(C30_Size), KC30_FeM(C30_Size) - & , KC30_Mg2SiO4(C30_Size), KC30_MgSiO3(C30_Size) - & , KC30_Fe3O4(C30_Size), KC30_AC(C30_Size) - & , KC30_SiO2D(C30_Size), KC30_MgO(C30_Size) - & , KC30_FeS(C30_Size), KC30_Al2O3(C30_Size) - real*8 F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - real*8 F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - real*8 F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - real*8 F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - integer F13_N(3), F13_Size - real*8 F13_D(F13_N(1)), F13_T(F13_N(2)), F13_dD, F13_dT - real*8 F13_RSiM(F13_N(3)), F13_RFeM(F13_N(3)) - & , F13_RMg2SiO4(F13_N(3)), F13_RMgSiO3(F13_N(3)) - & , F13_RFe3O4(F13_N(3)), F13_RAC(F13_N(3)) - & , F13_RSiO2D(F13_N(3)), F13_RMgO(F13_N(3)) - & , F13_RFeS(F13_N(3)), F13_RAl2O3(F13_N(3)) - real*8 F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - real*8 HF13_SiM(F13_Size), HF13_FeM(F13_Size) - & , HF13_Mg2SiO4(F13_Size), HF13_MgSiO3(F13_Size) - & , HF13_Fe3O4(F13_Size), HF13_AC(F13_Size) - & , HF13_SiO2D(F13_Size), HF13_MgO(F13_Size) - & , HF13_FeS(F13_Size), HF13_Al2O3(F13_Size) - real*8 KF13_SiM(F13_Size), KF13_FeM(F13_Size) - & , KF13_Mg2SiO4(F13_Size), KF13_MgSiO3(F13_Size) - & , KF13_Fe3O4(F13_Size), KF13_AC(F13_Size) - & , KF13_SiO2D(F13_Size), KF13_MgO(F13_Size) - & , KF13_FeS(F13_Size), KF13_Al2O3(F13_Size) + real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) + & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) + & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) + real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) + & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) + & , F13_r0Al2O3(3) + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) + & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) + & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) + & , loc_kpH2Oice(gr_Size) + real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) + & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) + & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) + & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) + & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) + real*8 F13_kpFeM(gr_Size) + & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) + & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) + & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) real*8 log_kh2, log_kgg ! grain growth - real*8 FC30_SiM(in), FC30_FeM(in), FC30_Mg2SiO4(in) - & , FC30_MgSiO3(in), FC30_Fe3O4(in), FC30_AC(in) - & , FC30_SiO2D(in), FC30_MgO(in), FC30_FeS(in) - & , FC30_Al2O3(in) - real*8 FF13_SiM(in), FF13_FeM(in), FF13_Mg2SiO4(in) - & , FF13_MgSiO3(in), FF13_Fe3O4(in), FF13_AC(in) - & , FF13_SiO2D(in), FF13_MgO(in), FF13_FeS(in) - & , FF13_Al2O3(in) - real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) - & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) + real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) + & , sgMgSiO3(in), sgFe3O4(in), sgAC(in) + & , sgSiO2D(in), sgMgO(in), sgFeS(in) + & , sgAl2O3(in) + & , sgreforg(in), sgvolorg(in), sgH2Oice(in) + & , sgtot(in) + real*8 alSiM(gr_N(2),in), alFeM(gr_N(2),in) + & , alMg2SiO4(gr_N(2),in), alMgSiO3(gr_N(2),in) + & , alFe3O4(gr_N(2),in), alAC(gr_N(2),in) + & , alSiO2D(gr_N(2),in), alMgO(gr_N(2),in) + & , alFeS(gr_N(2),in), alAl2O3(gr_N(2),in) + & , alreforg(gr_N(2),in) + & , alvolorg(gr_N(2),in), alH2Oice(gr_N(2),in) + & , altot(gr_N(2),in) + R_PREC rhoH(in) + real*8 h2dustSa(nratec*ndratec), h2dustCa(nratec*ndratec) + real*8 h2SiM, h2FeM, h2Mg2SiO4 + & , h2MgSiO3, h2Fe3O4, h2AC + & , h2SiO2D, h2MgO, h2FeS + & , h2Al2O3 + & , h2reforg, h2volorg, h2H2Oice + real*8 grogra(nratec) + real*8 kdSiM(in), kdFeM(in), kdMg2SiO4(in) + & , kdMgSiO3(in), kdFe3O4(in), kdAC(in) + & , kdSiO2D(in), kdMgO(in), kdFeS(in) + & , kdAl2O3(in) + & , kdreforg(in), kdvolorg(in), kdH2Oice(in) +! grain temperature + real*8 tSiM(in) , tFeM(in) , tMg2SiO4(in) + & , tMgSiO3(in) , tFe3O4(in) , tAC(in) + & , tSiO2D(in) , tMgO(in) , tFeS(in) + & , tAl2O3(in) + & , treforg(in) , tvolorg(in) , tH2Oice(in) +! tabulate h2 formation rate + integer d_N(2), d_Size + real*8 d_dTd, d_dTg + real*8 d_Td(ndratec), d_Tg(nratec) + integer idratec, iratec + real*8 kd real*8 fh, mh parameter (mh = mass_h) !DPC - real*8 HC30(in) - & , kd0_C30(in), kd1_C30(in), kd2_C30(in), kd3_C30(in) - & , kd4_C30(in), kd5_C30(in), kd6_C30(in), kd7_C30(in) - & , kd8_C30(in), kd9_C30(in) - real*8 HF13(in) - & , kd0_F13(in), kd1_F13(in), kd2_F13(in), kd3_F13(in) - & , kd4_F13(in), kd5_F13(in), kd6_F13(in), kd7_F13(in) - & , kd8_F13(in), kd9_F13(in) -#endif real*8 nSSh, nratio -!! if(itmask(1)) -!! &write(*,*) 'b', 0.d0, HI, HII, HeI, HeII, HeIII, -!! & HM, H2I, H2II, DI, DII, HDI + +! debug + integer item ! Set log values of start and end of lookup tables @@ -3369,7 +3058,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif -#ifdef GRACKLE_MD + ! Look-up for 15-species model if (ispecies .gt. 3) then @@ -3535,155 +3224,85 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif -#endif - -#ifdef GRACKLE_MD ! Compute grain size increment - if (anydust) then - if (impop3 .gt. 0) then - - call calc_grain_size_increment_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , metal, metal_C30, metal_F13 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4, C30_r0MgSiO3 - & , C30_r0Fe3O4, C30_r0AC, C30_r0SiO2D, C30_r0MgO - & , C30_r0FeS, C30_r0Al2O3 - & , C30_a0SiM, C30_a0FeM, C30_a0Mg2SiO4, C30_a0MgSiO3 - & , C30_a0Fe3O4, C30_a0AC, C30_a0SiO2D, C30_a0MgO - & , C30_a0FeS, C30_a0Al2O3 - & , C30_v0SiM, C30_v0FeM, C30_v0Mg2SiO4, C30_v0MgSiO3 - & , C30_v0Fe3O4, C30_v0AC, C30_v0SiO2D, C30_v0MgO - & , C30_v0FeS, C30_v0Al2O3 - & , C30_N - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_r0SiM, F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0MgO - & , F13_r0FeS, F13_r0Al2O3 - & , F13_a0SiM, F13_a0FeM, F13_a0Mg2SiO4, F13_a0MgSiO3 - & , F13_a0Fe3O4, F13_a0AC, F13_a0SiO2D, F13_a0MgO - & , F13_a0FeS, F13_a0Al2O3 - & , F13_v0SiM, F13_v0FeM, F13_v0Mg2SiO4, F13_v0MgSiO3 - & , F13_v0Fe3O4, F13_v0AC, F13_v0SiO2D, F13_v0MgO - & , F13_v0FeS, F13_v0Al2O3 - & , F13_N - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & ) + if ( (anydust) .and. (idspecies .gt. 0) ) then + + call calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal, metal_loc, metal_C30, metal_F13 + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC + & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 + & , sgreforg, sgvolorg, sgH2Oice, sgtot + & , alSiM, alFeM, alMg2SiO4, alMgSiO3, alFe3O4, alAC + & , alSiO2D, alMgO, alFeS, alAl2O3 + & , alreforg, alvolorg, alH2Oice, altot + & ) + +! write(*,'(15E10.3)') +! & tSiM (1), tFeM (1), tMg2SiO4 (1) +! & , tMgSiO3 (1), tFe3O4 (1), tAC (1) +! & , tSiO2D (1), tMgO (1), tFeS (1) +! & , tAl2O3 (1), treforg (1) +! & , tvolorg (1), tH2Oice (1), tdust (1) +! write(*,'(15E10.3)') +! & sgSiM (1), sgFeM (1), sgMg2SiO4 (1) +! & , sgMgSiO3 (1), sgFe3O4 (1), sgAC (1) +! & , sgSiO2D (1), sgMgO (1), sgFeS (1) +! & , sgAl2O3 (1) , sgreforg (1) +! & , sgvolorg (1), sgH2Oice (1), sgtot (1) +! do item = 1, gr_N(2) +! write(*,'(F5.2, 15E9.2)') gr_Td(item) +! & , alSiM(item,1), alFeM(item,1) +! & , alMg2SiO4(item,1), alMgSiO3(item,1) +! & , alFe3O4(item,1), alAC(item,1) +! & , alSiO2D(item,1), alMgO(item,1) +! & , alFeS(item,1), alAl2O3(item,1) +! & , alreforg(item,1) +! & , alvolorg(item,1), alH2Oice(item,1) +! & , altot(item,1) +! enddo - endif endif -#endif + ! Look-up for H2 formation on dust if (anydust) then -#ifdef GRACKLE_MD - do i = is+1, ie+1 - if ( itmask(i) ) then - logT(i) = log10(tgas1d(i)) - logrho(i) = log10(d(i,j,k) * dom*mh) - endif - enddo - - do i = is+1, ie+1 - if ( itmask(i) ) then - - call interpolate_2D_g( - & logrho(i), logT(i), int8(grain_N), grain_D, grain_dD, - & grain_T, grain_dT, int8(grain_Size), - & Hgrain, log_kh2) - - h2dust(i) = 1.d1**(log_kh2)/ dom - & * metal_loc(i,j,k)/(0.02d0*d(i,j,k)) - - endif - enddo - - if(impop3 .gt. 0) then - - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , HC30_SiM, HC30_FeM, HC30_Mg2SiO4, HC30_MgSiO3 - & , HC30_Fe3O4, HC30_AC, HC30_SiO2D, HC30_MgO - & , HC30_FeS, HC30_Al2O3 - & , HC30 - & ) - call lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , HF13_SiM, HF13_FeM, HF13_Mg2SiO4, HF13_MgSiO3 - & , HF13_Fe3O4, HF13_AC, HF13_SiO2D, HF13_MgO - & , HF13_FeS, HF13_Al2O3 - & , HF13 - & ) - do i = is+1, ie+1 - if ( itmask(i) ) then - h2dust(i) = h2dust(i) + - & ( HC30(i) * metal_C30(i,j,k) - & + HF13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - endif - enddo - - endif !! impop3 - -#else d_logtem0 = log(dtemstart) d_logtem9 = log(dtemend) d_dlogtem = (log(dtemend) - log(dtemstart))/ & real(ndratec-1, DKIND) + if(idspecies .eq. 0) then + do i = is+1, ie+1 if (itmask(i)) then @@ -3724,143 +3343,260 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Multiply by dust to gas ratio h2dust(i) = h2dust(i) * dust2gas(i) +!! write(*,*) 'a', h2dust(i) endif endif enddo -#endif -#ifdef GRACKLE_MD + else ! idspecies + +! create table for interpolation + d_N(1) = ndratec + d_N(2) = nratec + d_Size = d_N(1) * d_N(2) + d_dTd = d_dlogtem + d_dTg = dlogtem + do idratec = 1, ndratec + d_Td(idratec) = d_logtem0 + real(idratec-1, 8)*d_dlogtem + enddo + do iratec = 1, nratec + d_Tg(iratec) = logtem0 + real(iratec -1, 8)*dlogtem + enddo + + do i = is+1, ie+1 + if (itmask(i)) then + + if (itdspecies .eq. 0) then + + d_logtem(i) = log(tdust(i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgSiO3 ) + + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) + + h2dust(i) = ( + & h2MgSiO3 * sgSiM (i) + & + h2MgSiO3 * sgFeM (i) + & + h2MgSiO3 * sgMg2SiO4 (i) + & + h2MgSiO3 * sgMgSiO3 (i) + & + h2MgSiO3 * sgFe3O4 (i) + & + h2AC * sgAC (i) + & + h2MgSiO3 * sgSiO2D (i) + & + h2MgSiO3 * sgMgO (i) + & + h2MgSiO3 * sgFeS (i) + & + h2MgSiO3 * sgAl2O3 (i) + & + h2MgSiO3 * sgreforg (i) + & + h2MgSiO3 * sgvolorg (i) + & + h2MgSiO3 * sgH2Oice (i) + & ) + +! write(*,*) h2MgSiO3 , sgSiM (i) +! write(*,*) h2MgSiO3 , sgFeM (i) +! write(*,*) h2MgSiO3 , sgMg2SiO4 (i) +! write(*,*) h2MgSiO3 , sgMgSiO3 (i) +! write(*,*) h2MgSiO3 , sgFe3O4 (i) +! write(*,*) h2AC , sgAC (i) +! write(*,*) h2MgSiO3 , sgSiO2D (i) +! write(*,*) h2MgSiO3 , sgMgO (i) +! write(*,*) h2MgSiO3 , sgFeS (i) +! write(*,*) h2MgSiO3 , sgAl2O3 (i) +! write(*,*) h2MgSiO3 , sgreforg (i) +! write(*,*) h2MgSiO3 , sgvolorg (i) +! write(*,*) h2MgSiO3 , sgH2Oice (i) +!! write(*,*) 'b', h2dust(i) + + else ! itdspecies + + d_logtem(i) = log(tSiM (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiM ) + + d_logtem(i) = log(tFeM (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeM ) + + d_logtem(i) = log(tMg2SiO4 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Mg2SiO4 ) + + d_logtem(i) = log(tMgSiO3 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgSiO3 ) + + d_logtem(i) = log(tFe3O4 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Fe3O4 ) + + d_logtem(i) = log(tAC (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) + + d_logtem(i) = log(tSiO2D (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiO2D ) + + d_logtem(i) = log(tMgO (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgO ) + + d_logtem(i) = log(tFeS (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeS ) + + d_logtem(i) = log(tAl2O3 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Al2O3 ) + + d_logtem(i) = log(treforg (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2reforg ) + + d_logtem(i) = log(tvolorg (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2volorg ) + + d_logtem(i) = log(tH2Oice (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2H2Oice ) + + h2dust(i) = ( + & h2SiM * sgSiM (i) + & + h2FeM * sgFeM (i) + & + h2Mg2SiO4 * sgMg2SiO4 (i) + & + h2MgSiO3 * sgMgSiO3 (i) + & + h2Fe3O4 * sgFe3O4 (i) + & + h2AC * sgAC (i) + & + h2SiO2D * sgSiO2D (i) + & + h2MgO * sgMgO (i) + & + h2FeS * sgFeS (i) + & + h2Al2O3 * sgAl2O3 (i) + & + h2reforg * sgreforg (i) + & + h2volorg * sgvolorg (i) + & + h2H2Oice * sgH2Oice (i) + & ) + +! write(*,*) h2SiM , sgSiM (i) +! write(*,*) h2FeM , sgFeM (i) +! write(*,*) h2Mg2SiO4 , sgMg2SiO4 (i) +! write(*,*) h2MgSiO3 , sgMgSiO3 (i) +! write(*,*) h2Fe3O4 , sgFe3O4 (i) +! write(*,*) h2AC , sgAC (i) +! write(*,*) h2SiO2D , sgSiO2D (i) +! write(*,*) h2MgO , sgMgO (i) +! write(*,*) h2FeS , sgFeS (i) +! write(*,*) h2Al2O3 , sgAl2O3 (i) +! write(*,*) h2reforg , sgreforg (i) +! write(*,*) h2volorg , sgvolorg (i) +! write(*,*) h2H2Oice , sgH2Oice (i) +!!! write(*,*) 'b', h2dust(i) + + endif ! itdspecies + + endif + enddo + ! Compute grain growth rate if(igrgr .eq. 1) then - if(impop3 .gt. 0) then - - call lookup_grain_growth_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FC30_SiM, FC30_FeM, FC30_Mg2SiO4, FC30_MgSiO3 - & , FC30_Fe3O4, FC30_AC, FC30_SiO2D, FC30_MgO - & , FC30_FeS, FC30_Al2O3 - & , metal_C30 - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fFe3O4, C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_N, C30_Size - & , C30_D, C30_T, C30_dD, C30_dT - & , C30_RSiM, C30_RFeM, C30_RMg2SiO4, C30_RMgSiO3 - & , C30_RFe3O4, C30_RAC, C30_RSiO2D, C30_RMgO - & , C30_RFeS, C30_RAl2O3 - & , C30_dRSiM, C30_dRFeM, C30_dRMg2SiO4, C30_dRMgSiO3 - & , C30_dRFe3O4, C30_dRAC, C30_dRSiO2D, C30_dRMgO - & , C30_dRFeS, C30_dRAl2O3 - & , KC30_SiM, KC30_FeM, KC30_Mg2SiO4, KC30_MgSiO3 - & , KC30_Fe3O4, KC30_AC, KC30_SiO2D, KC30_MgO - & , KC30_FeS, KC30_Al2O3 - & , kd0_C30, kd1_C30, kd2_C30, kd3_C30, kd4_C30 - & , kd5_C30, kd6_C30, kd7_C30, kd8_C30, kd9_C30 - & ) - call lookup_grain_growth_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FF13_SiM, FF13_FeM, FF13_Mg2SiO4, FF13_MgSiO3 - & , FF13_Fe3O4, FF13_AC, FF13_SiO2D, FF13_MgO - & , FF13_FeS, FF13_Al2O3 - & , metal_F13 - & , F13_fSiM, F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fMgO - & , F13_fFeS, F13_fAl2O3 - & , F13_N, F13_Size - & , F13_D, F13_T, F13_dD, F13_dT - & , F13_RSiM, F13_RFeM, F13_RMg2SiO4, F13_RMgSiO3 - & , F13_RFe3O4, F13_RAC, F13_RSiO2D, F13_RMgO - & , F13_RFeS, F13_RAl2O3 - & , F13_dRSiM, F13_dRFeM, F13_dRMg2SiO4, F13_dRMgSiO3 - & , F13_dRFe3O4, F13_dRAC, F13_dRSiO2D, F13_dRMgO - & , F13_dRFeS, F13_dRAl2O3 - & , KF13_SiM, KF13_FeM, KF13_Mg2SiO4, KF13_MgSiO3 - & , KF13_Fe3O4, KF13_AC, KF13_SiO2D, KF13_MgO - & , KF13_FeS, KF13_Al2O3 - & , kd0_F13, kd1_F13, kd2_F13, kd3_F13, kd4_F13 - & , kd5_F13, kd6_F13, kd7_F13, kd8_F13, kd9_F13 - & ) - do i = is+1, ie+1 - if ( itmask(i) ) then - - kd0(i) = (kd0_C30(i) * metal_C30(i,j,k) - & + kd0_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * SiI(i,j,k) / 28._DKIND**1.5_DKIND - - kd1(i) = (kd1_C30(i) * metal_C30(i,j,k) - & + kd1_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * Fe(i,j,k) / 56._DKIND**1.5_DKIND - - kd2(i) = (kd2_C30(i) * metal_C30(i,j,k) - & + kd2_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND - & / 2._DKIND - & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND - & / 3._DKIND ) - - kd3(i) = (kd3_C30(i) * metal_C30(i,j,k) - & + kd3_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND - & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND - & / 2._DKIND ) - - kd4(i) = (kd4_C30(i) * metal_C30(i,j,k) - & + kd4_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * min( Fe (i,j,k) / 56._DKIND**1.5_DKIND - & / 3._DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND - & / 4._DKIND ) - - kd5(i) = (kd5_C30(i) * metal_C30(i,j,k) - & + kd5_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * CI(i,j,k) / 12._DKIND**1.5_DKIND - - kd6(i) = (kd6_C30(i) * metal_C30(i,j,k) - & + kd6_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * SiO2I(i,j,k) / 60._DKIND**1.5_DKIND - - kd7(i) = (kd7_C30(i) * metal_C30(i,j,k) - & + kd7_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND ) - - kd8(i) = (kd8_C30(i) * metal_C30(i,j,k) - & + kd8_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * min( S (i,j,k) / 32._DKIND**1.5_DKIND - & , Fe(i,j,k) / 56._DKIND**1.5_DKIND ) - - kd9(i) = (kd9_C30(i) * metal_C30(i,j,k) - & + kd9_F13(i) * metal_F13(i,j,k) - & )/(0.02d0*d(i,j,k)) / dom - & * min( Al (i,j,k) / 27._DKIND**1.5_DKIND - & / 2._DKIND - & , H2O(i,j,k) / 18._DKIND**1.5_DKIND - & / 3._DKIND ) + do i = is+1, ie+1 + if (itmask(i)) then - endif - enddo + if (igrgr .eq. 0) then + + kdSiM (i) = 0.0 + kdFeM (i) = 0.0 + kdMg2SiO4 (i) = 0.0 + kdMgSiO3 (i) = 0.0 + kdFe3O4 (i) = 0.0 + kdAC (i) = 0.0 + kdSiO2D (i) = 0.0 + kdMgO (i) = 0.0 + kdFeS (i) = 0.0 + kdAl2O3 (i) = 0.0 + kdreforg (i) = 0.0 + kdvolorg (i) = 0.0 + kdH2Oice (i) = 0.0 + + else + + call interpolate_1D_g( + & logtem(i), int8(nratec), d_Tg, d_dTg, + & int8(nratec), grogra, kd) + + kdSiM (i) = kd * sgSiM (i) * d(i,j,k) + & * SiI(i,j,k) / 28._DKIND**1.5_DKIND + + kdFeM (i) = kd * sgFeM (i) * d(i,j,k) + & * Fe(i,j,k) / 56._DKIND**1.5_DKIND + + kdMg2SiO4 (i) = kd * sgMg2SiO4 (i) * d(i,j,k) + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND / 2._DKIND + & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 3._DKIND ) + + kdMgSiO3 (i) = kd * sgMgSiO3 (i) * d(i,j,k) + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 2._DKIND ) + + kdFe3O4 (i) = kd * sgFe3O4 (i) * d(i,j,k) + & * min( Fe (i,j,k) / 56._DKIND**1.5_DKIND / 3._DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 4._DKIND ) + + kdAC (i) = kd * sgAC (i) * d(i,j,k) + & * CI(i,j,k) / 12._DKIND**1.5_DKIND + + kdSiO2D (i) = kd * sgSiO2D (i) * d(i,j,k) + & * SiO2I(i,j,k) / 60._DKIND**1.5_DKIND + + kdMgO (i) = kd * sgMgO (i) * d(i,j,k) + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND ) + + kdFeS (i) = kd * sgFeS (i) * d(i,j,k) + & * min( S (i,j,k) / 32._DKIND**1.5_DKIND + & , Fe(i,j,k) / 56._DKIND**1.5_DKIND ) + + kdAl2O3 (i) = kd * sgAl2O3 (i) * d(i,j,k) + & * min( Al (i,j,k) / 27._DKIND**1.5_DKIND / 2._DKIND + & , H2O(i,j,k) / 18._DKIND**1.5_DKIND / 3._DKIND ) + + ! We do not consider the growth of refractory organics, volatile + ! organics, and water ice because their sublimation temperatures + ! are low (100-600 K). They sublimate before the growth occurs. + kdreforg (i) = 0.d0 + + kdvolorg (i) = 0.d0 + + kdH2Oice (i) = 0.d0 + + endif + + endif + enddo - endif !! impop3 endif -#endif + + endif !! idspecies + endif ! Include approximate self-shielding factors if requested @@ -4189,7 +3925,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, enddo endif !!#define USE_PALLA_SALPETER_STAHLER1983 -!!#if defined(GRACKLE_MD) && defined(USE_PALLA_SALPETER_STAHLER1983) +!!#ifdef USE_PALLA_SALPETER_STAHLER1983 !! if (ispecies .gt. 1 .and. ithreebody .eq. 1) then !! do i = is+1, ie+1 !! if (itmask(i)) then @@ -4234,7 +3970,8 @@ subroutine rate_timestep_g( & k28shield, k29shield, k30shield, k31shield, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask, edot, chunit, dom) + & itmask, edot, chunit, dom + & ) ! ------------------------------------------------------------------- @@ -4340,13 +4077,9 @@ subroutine rate_timestep_g( ! Add H2 formation on dust grains if (anydust) then -#ifdef GRACKLE_MD - HIdot(i) = HIdot(i) - & - 2._DKIND * h2dust(i) -#else HIdot(i) = HIdot(i) - & - 2._DKIND * h2dust(i) * rhoH(i) -#endif + & - 2._DKIND * h2dust(i) * rhoH(i) * HI(i,j,k) + ! correct GC20200701 endif ! Compute the electron density rate-of-change @@ -4379,29 +4112,24 @@ subroutine rate_timestep_g( ! We only want to apply this if the formation dominates, but we ! need to apply it outside the delta calculation. -#ifdef CORRECTED_BY_CHIAKI2020FEB + H2delta(i) = & HI(i,j,k) * & ( (3.53_DKIND * k8 (i) * HM(i,j,k) & + 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND) & * h2heatfac(i) & - 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND) -#else - if(H2delta(i).gt.0._DKIND) then - H2delta(i) = H2delta(i) * h2heatfac(i) - endif -#endif + !! corrected by GC 202002 + +!! if(H2delta(i).gt.0._DKIND) then +!! H2delta(i) = H2delta(i) * h2heatfac(i) +!! endif + if (anydust) then -#ifdef GRACKLE_MD - H2delta(i) = H2delta(i) + - & h2dust(i) * HI(i,j,k) * - & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) -#else H2delta(i) = H2delta(i) + & h2dust(i) * HI(i,j,k) * rhoH(i) * & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) -#endif endif ! H2dmag = abs(H2delta)/( @@ -4517,7 +4245,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask -#ifdef GRACKLE_MD & , DM, HDII, HeHII, imetal, metal, imchem, igrgr & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -4527,6 +4254,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice & , k125, k129, k130, k131, k132 & , k133, k134, k135, k136, k137 & , k148, k149, k150, k151, k152 @@ -4548,9 +4276,10 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , Mgp, Alp, Sp, Fep & , SiMp, FeMp, Mg2SiO4p, MgSiO3p, Fe3O4p & , ACp, SiO2Dp, MgOp, FeSp, Al2O3p - & , kd0, kd1, kd2, kd3, kd4 - & , kd5, kd6, kd7, kd8, kd9 -#endif + & , reforgp, volorgp, H2Oicep + & , kdSiM, kdFeM, kdMg2SiO4, kdMgSiO3, kdFe3O4 + & , kdAC, kdSiO2D, kdMgO, kdFeS, kdAl2O3 + & , kdreforg, kdvolorg, kdH2Oice & ) c ------------------------------------------------------------------- @@ -4571,7 +4300,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & d(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) -#ifdef GRACKLE_MD integer imetal, imchem, igrgr R_PREC metal(in,jn,kn) R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) @@ -4582,11 +4310,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) -#endif + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) ! Radiation Fields R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn) @@ -4605,7 +4334,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & k28shield(in), k29shield(in), k30shield(in), & k31shield(in), & k24, k25, k26, k27, k28, k29, k30 -#ifdef GRACKLE_MD real*8 k125(in), k129(in), k130(in), k131(in), k132(in) & , k133(in), k134(in), k135(in), k136(in), k137(in) & , k148(in), k149(in), k150(in), k151(in), k152(in) @@ -4618,14 +4346,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) -#endif ! temporaries (passed in) real*8 HIp(in), HIIp(in), HeIp(in), HeIIp(in), HeIIIp(in), & HMp(in), H2Ip(in), H2IIp(in), dep(in), & DIp(in), DIIp(in), HDIp(in) -#ifdef GRACKLE_MD real*8 DMp(in) , HDIIp(in) , HeHIIp(in) & , CIp(in) , CIIp(in) , COp(in) & , CO2p(in) , OIp(in) , OHp(in) @@ -4634,13 +4360,17 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , CH2p(in) , COIIp(in) , OIIp(in) & , OHIIp(in) , H2OIIp(in) , H3OIIp(in) & , O2IIp(in) , Mgp(in) , Alp(in) - & , Sp(in) , Fep(in) , SiMp(in) - & , FeMp(in) , Mg2SiO4p(in), MgSiO3p(in) - & , Fe3O4p(in), ACp(in) , SiO2Dp(in) - & , MgOp(in) , FeSp(in) , Al2O3p(in) - real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) - & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) -#endif + & , Sp(in) , Fep(in) + real*8 SiMp(in), FeMp(in), Mg2SiO4p(in) + & , MgSiO3p(in), Fe3O4p(in), ACp(in) + & , SiO2Dp(in), MgOp(in), FeSp(in) + & , Al2O3p(in) + & , reforgp(in), volorgp(in), H2Oicep(in) + real*8 kdSiM(in), kdFeM(in), kdMg2SiO4(in) + & , kdMgSiO3(in), kdFe3O4(in), kdAC(in) + & , kdSiO2D(in), kdMgO(in), kdFeS(in) + & , kdAl2O3(in) + & , kdreforg(in), kdvolorg(in), kdH2Oice(in) ! locals @@ -4747,7 +4477,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) & acoef = acoef + kphHeI(i,j,k) -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 4._DKIND * ( 0._DKIND & + k152(i) * HeHII(i,j,k) * HI(i,j,k) / 5._DKIND @@ -4758,7 +4487,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k149(i) * HII(i,j,k) & + k150(i) * H2II(i,j,k) / 2._DKIND endif -#endif HeIp(i) = ( scoef*dtit(i) + HeI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -4776,12 +4504,10 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) & acoef = acoef + kphHeII(i,j,k) -#ifdef GRACKLE_MD if (ispecies .gt. 3) then acoef = acoef & + k151(i) * HI(i,j,k) endif -#endif HeIIp(i) = ( scoef*dtit(i) + HeII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -4829,22 +4555,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k57(i)* HI(i,j,k) & + k58(i)* HeI(i,j,k)/4._DKIND & + k24shield(i) -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) -!!! & write(*,*) 'HI a', scoef, acoef if (iradtrans .eq. 1) acoef = acoef + kphHI(i,j,k) -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) -!!! & write(*,*) 'HI b', scoef, acoef if (anydust) then -#ifdef GRACKLE_MD - acoef = acoef + 2._DKIND * h2dust(i) -#else acoef = acoef + 2._DKIND * h2dust(i) * rhoH(i) -#endif endif -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) -!!! & write(*,*) 'HI c', scoef, acoef #ifdef CONTRIBUTION_OF_MINOR_SPECIES if (ispecies .gt. 2) then scoef = scoef @@ -4855,9 +4571,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k55(i) * HDI(i,j,k) / 3._DKIND endif #endif -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) -!!! & write(*,*) 'HI d', scoef, acoef -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k131(i) * HDII(i,j,k) * de(i,j,k) / 3._DKIND @@ -4912,7 +4625,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, endif !!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) !!! & write(*,*) 'HI f', scoef, acoef -#endif HIp(i) = ( scoef*dtit(i) + HI(i,j,k) ) / & ( 1. + acoef*dtit(i) ) if (HIp(i) .ne. HIp(i)) then @@ -4922,33 +4634,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, write(*,*) 'HUGE HIp! :: ', i, j, k, HIp(i), HI(i,j,k), $ HII(i,j,k), de(i,j,k), H2I(i,j,k), $ kphHI(i,j,k) -#ifdef CORRECTED_BY_CHIAKI2020MAY - write(*,*) 'p1', HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) - write(*,*) 'p2', HM(i,j,k), H2II(i,j,k) - if (ispecies .gt. 2) then - write(*,*) 'p3', DI(i,j,k), DII(i,j,k), HDI(i,j,k) - endif - if (ispecies .gt. 3) then - write(*,*) 'p4', DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) - endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then - write(*,*) 'm1', CI(i,j,k), CII(i,j,k), CO(i,j,k), CO2(i,j,k) - write(*,*) 'm2', OI(i,j,k), OH(i,j,k), H2O(i,j,k), O2(i,j,k) - write(*,*) 'm3', SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) - write(*,*) 'm4', CH(i,j,k), CH2(i,j,k), COII(i,j,k), OII(i,j,k) - write(*,*) 'm5', OHII(i,j,k), H2OII(i,j,k) - & , H3OII(i,j,k), O2II(i,j,k) - endif - if (igrgr .eq. 1) then - write(*,*) 'm6', Mg(i,j,k), Al(i,j,k), S(i,j,k), Fe(i,j,k) - write(*,*) 'd1', SiM(i,j,k), FeM(i,j,k), Mg2SiO4(i,j,k) - & , MgSiO3(i,j,k), Fe3O4(i,j,k) - write(*,*) 'd2', AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) - & , FeS(i,j,k), Al2O3(i,j,k) - endif - endif -#endif #ifdef _OPENMP !$omp end critical #endif @@ -4980,7 +4665,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k53(i) * HDI(i,j,k) / 3._DKIND endif #endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k125(i) * HDII(i,j,k) * HI(i,j,k) / 3._DKIND @@ -5001,7 +4685,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz35(i) * H2O(i,j,k) / 18._DKIND & + kz36(i) * O2(i,j,k) / 32._DKIND endif -#endif HIIp(i) = ( scoef*dtit(i) + HII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) ! @@ -5041,7 +4724,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k2 (i) * DII(i,j,k) / 2._DKIND endif #endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k137(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND @@ -5062,7 +4744,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz49(i) * H3OII(i,j,k) / 19._DKIND & + kz50(i) * O2II(i,j,k) / 32._DKIND endif -#endif dep(i) = ( scoef*dtit(i) + de(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5077,13 +4758,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k29shield(i) + k31shield(i) if (anydust) then -#ifdef GRACKLE_MD - scoef = scoef + 2._DKIND * h2dust(i) * - & HI(i,j,k) -#else scoef = scoef + 2._DKIND * h2dust(i) * & HI(i,j,k) * rhoH(i) -#endif endif #ifdef CONTRIBUTION_OF_MINOR_SPECIES if (ispecies .gt. 2) then @@ -5096,7 +4772,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k54(i) * DI (i,j,k) / 2._DKIND endif #endif -#ifdef GRACKLE_MD if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then scoef = scoef + 2._DKIND * ( 0._DKIND @@ -5118,15 +4793,14 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, endif if(igrgr .eq. 1) then scoef = scoef + 2._DKIND * ( - & kd2(i) * 3._DKIND - & + kd3(i) * 2._DKIND - & + kd4(i) * 4._DKIND - & + kd7(i) - & + kd9(i) * 3._DKIND + & kdMg2SiO4 (i) * 3._DKIND + & + kdMgSiO3 (i) * 2._DKIND + & + kdFe3O4 (i) * 4._DKIND + & + kdMgO (i) + & + kdAl2O3 (i) * 3._DKIND & ) endif endif -#endif H2Ip(i) = ( scoef*dtit(i) + H2I(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5143,14 +4817,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k56(i) * DI (i,j,k) / 2._DKIND endif #endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k136(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND acoef = acoef & + k135(i) * DI(i,j,k) / 2._DKIND endif -#endif HMp(i) = (scoef*dtit(i) + HM(i,j,k)) & / (1.0 + acoef*dtit(i)) @@ -5166,7 +4838,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k19(i)*HMp(i) & + (k28shield(i)+k30shield(i)) & ) -#ifdef GRACKLE_MD if (ispecies .gt. 3) then H2IIp(i) = 2._DKIND * ( k9 (i)*HIp(i)*HIIp(i) & + k11(i)*H2Ip(i)/2._DKIND*HIIp(i) @@ -5180,7 +4851,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k150(i)*HeIp(i)/4._DKIND & ) endif -#endif endif ! itmask enddo ! @@ -5205,7 +4875,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k56(i) * HM(i,j,k) & + k24shield(i) if (iradtrans .eq. 1) acoef = acoef + kphHI(i,j,k) -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 2._DKIND * ( 0._DKIND & + k131(i) * HDII(i,j,k) * de(i,j,k) / 3._DKIND @@ -5218,7 +4887,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k132(i) * de(i,j,k) & + k135(i) * HM(i,j,k) endif -#endif DIp(i) = ( scoef*dtit(i) + DI(i,j,k) ) / & ( 1._DKIND + acoef*dtit(i) ) @@ -5229,20 +4897,17 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + 2._DKIND*k53(i) * HII(i,j,k)* HDI(i,j,k)/3._DKIND & ) & + k24shield(i)*DI(i,j,k) -#ifdef CORRECTED_BY_CHIAKI2020MAY acoef = 0._DKIND -#endif + !! initialize GC202002 if (iradtrans .eq. 1) scoef = scoef + kphHI(i,j,k)*DI(i,j,k) acoef = k2(i) * de(i,j,k) & + k51(i) * HI(i,j,k) & + k52(i) * H2I(i,j,k)/2._DKIND -#ifdef GRACKLE_MD if (ispecies .gt. 3) then acoef = acoef & + k130(i) * HI(i,j,k) & + k133(i) * DM(i,j,k) / 2._DKIND endif -#endif DIIp(i) = ( scoef*dtit(i) + DII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5251,29 +4916,23 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 3._DKIND*(k52(i) * DII(i,j,k)* & H2I(i,j,k)/2._DKIND/2._DKIND & + k54(i) * DI(i,j,k) * H2I(i,j,k)/2._DKIND/2._DKIND -#ifdef GRACKLE_MD & + k56(i) * DI(i,j,k) * HM(i,j,k)/2._DKIND -#else - & + 2._DKIND*k56(i) * DI(i,j,k) * HM(i,j,k)/2._DKIND -#endif & ) acoef = k53(i) * HII(i,j,k) & + k55(i) * HI(i,j,k) -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 3._DKIND * ( 0._DKIND & + k125(i) * HDII(i,j,k) * HI(i,j,k) / 3._DKIND & + k137(i) * DM(i,j,k) * HI(i,j,k) / 2._DKIND & ) endif -#endif HDIp(i) = ( scoef*dtit(i) + HDI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) endif ! itmask enddo endif -#ifdef GRACKLE_MD + ! --- (D2) Now do extra 3-species for minor primordial species --- ! if (ispecies .gt. 3) then @@ -5346,7 +5005,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz51(i) * H2I(i,j,k) / 2._DKIND if(igrgr .eq. 1) then acoef = acoef - & + kd5(i) / CI(i,j,k) * 12._DKIND + & + kdAC (i) / CI(i,j,k) * 12._DKIND endif CIp(i) = ( scoef*dtit(i) + CI(i,j,k) ) @@ -5450,11 +5109,11 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz35(i) * HII(i,j,k) if(igrgr .eq. 1) then acoef = acoef - & + kd2(i) / H2O(i,j,k) * 18._DKIND * 3._DKIND - & + kd3(i) / H2O(i,j,k) * 18._DKIND * 2._DKIND - & + kd4(i) / H2O(i,j,k) * 18._DKIND * 4._DKIND - & + kd7(i) / H2O(i,j,k) * 18._DKIND - & + kd9(i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + & + kdMg2SiO4 (i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + & + kdMgSiO3 (i) / H2O(i,j,k) * 18._DKIND * 2._DKIND + & + kdFe3O4 (i) / H2O(i,j,k) * 18._DKIND * 4._DKIND + & + kdMgO (i) / H2O(i,j,k) * 18._DKIND + & + kdAl2O3 (i) / H2O(i,j,k) * 18._DKIND * 3._DKIND endif H2Op(i) = ( scoef*dtit(i) + H2O(i,j,k) ) @@ -5485,7 +5144,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz53(i) * O2(i,j,k) / 32._DKIND if (igrgr .eq. 1) then acoef = acoef - & + kd0(i) / SiI(i,j,k) * 28._DKIND + & + kdSiM (i) / SiI(i,j,k) * 28._DKIND endif SiIp(i) = ( scoef*dtit(i) + SiI(i,j,k) ) @@ -5501,8 +5160,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz54(i) * OH(i,j,k) / 17._DKIND if(igrgr .eq. 1) then acoef = acoef - & + kd2(i) / SiOI(i,j,k) * 44._DKIND - & + kd3(i) / SiOI(i,j,k) * 44._DKIND + & + kdMg2SiO4 (i) / SiOI(i,j,k) * 44._DKIND + & + kdMgSiO3 (i) / SiOI(i,j,k) * 44._DKIND endif SiOIp(i) = ( scoef*dtit(i) + SiOI(i,j,k) ) @@ -5516,7 +5175,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, acoef = 0._DKIND if(igrgr .eq. 1) then acoef = acoef - & + kd6(i) / SiO2I(i,j,k) * 60._DKIND + & + kdSiO2D (i) / SiO2I(i,j,k) * 60._DKIND endif SiO2Ip(i) = ( scoef*dtit(i) + SiO2I(i,j,k) ) @@ -5641,9 +5300,9 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd2(i) / Mg(i,j,k) * 24._DKIND * 2._DKIND - & + kd3(i) / Mg(i,j,k) * 24._DKIND - & + kd7(i) / Mg(i,j,k) * 24._DKIND + & + kdMg2SiO4 (i) / Mg(i,j,k) * 24._DKIND * 2._DKIND + & + kdMgSiO3 (i) / Mg(i,j,k) * 24._DKIND + & + kdMgO (i) / Mg(i,j,k) * 24._DKIND Mgp(i) = ( scoef*dtit(i) + Mg(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5653,7 +5312,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd9(i) / Al(i,j,k) * 27._DKIND * 2._DKIND + & + kdAl2O3 (i) / Al(i,j,k) * 27._DKIND * 2._DKIND Alp(i) = ( scoef*dtit(i) + Al(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5663,7 +5322,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd8(i) / S(i,j,k) * 32._DKIND + & + kdFeS (i) / S(i,j,k) * 32._DKIND Sp(i) = ( scoef*dtit(i) + S(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5673,9 +5332,9 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kd1(i) / Fe(i,j,k) * 56._DKIND - & + kd4(i) / Fe(i,j,k) * 56._DKIND * 3._DKIND - & + kd8(i) / Fe(i,j,k) * 56._DKIND + & + kdFeM (i) / Fe(i,j,k) * 56._DKIND + & + kdFe3O4 (i) / Fe(i,j,k) * 56._DKIND * 3._DKIND + & + kdFeS (i) / Fe(i,j,k) * 56._DKIND Fep(i) = ( scoef*dtit(i) + Fe(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5684,7 +5343,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** SiM ********** scoef = 0._DKIND scoef = scoef - & + kd0(i) * 28._DKIND + & + kdSiM (i) * 28._DKIND acoef = 0._DKIND SiMp(i) = ( scoef*dtit(i) + SiM(i,j,k) ) @@ -5694,7 +5353,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** FeM ********** scoef = 0._DKIND scoef = scoef - & + kd1(i) * 56._DKIND + & + kdFeM (i) * 56._DKIND acoef = 0._DKIND FeMp(i) = ( scoef*dtit(i) + FeM(i,j,k) ) @@ -5704,7 +5363,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** Mg2SiO4 ********** scoef = 0._DKIND scoef = scoef - & + kd2(i) * 140._DKIND + & + kdMg2SiO4 (i) * 140._DKIND acoef = 0._DKIND Mg2SiO4p(i) = ( scoef*dtit(i) + Mg2SiO4(i,j,k) ) @@ -5714,7 +5373,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** MgSiO3 ********** scoef = 0._DKIND scoef = scoef - & + kd3(i) * 100._DKIND + & + kdMgSiO3 (i) * 100._DKIND acoef = 0._DKIND MgSiO3p(i) = ( scoef*dtit(i) + MgSiO3(i,j,k) ) @@ -5724,7 +5383,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** Fe3O4 ********** scoef = 0._DKIND scoef = scoef - & + kd4(i) * 232._DKIND + & + kdFe3O4 (i) * 232._DKIND acoef = 0._DKIND Fe3O4p(i) = ( scoef*dtit(i) + Fe3O4(i,j,k) ) @@ -5734,7 +5393,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** AC ********** scoef = 0._DKIND scoef = scoef - & + kd5(i) * 12._DKIND + & + kdAC (i) * 12._DKIND acoef = 0._DKIND ACp(i) = ( scoef*dtit(i) + AC(i,j,k) ) @@ -5744,7 +5403,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** SiO2D ********** scoef = 0._DKIND scoef = scoef - & + kd6(i) * 60._DKIND + & + kdSiO2D (i) * 60._DKIND acoef = 0._DKIND SiO2Dp(i) = ( scoef*dtit(i) + SiO2D(i,j,k) ) @@ -5754,7 +5413,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** MgO ********** scoef = 0._DKIND scoef = scoef - & + kd7(i) * 40._DKIND + & + kdMgO (i) * 40._DKIND acoef = 0._DKIND MgOp(i) = ( scoef*dtit(i) + MgO(i,j,k) ) @@ -5764,7 +5423,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** FeS ********** scoef = 0._DKIND scoef = scoef - & + kd8(i) * 88._DKIND + & + kdFeS (i) * 88._DKIND acoef = 0._DKIND FeSp(i) = ( scoef*dtit(i) + FeS(i,j,k) ) @@ -5774,18 +5433,48 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, C***** Al2O3 ********** scoef = 0._DKIND scoef = scoef - & + kd9(i) * 102._DKIND + & + kdAl2O3 (i) * 102._DKIND acoef = 0._DKIND Al2O3p(i) = ( scoef*dtit(i) + Al2O3(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) +C***** reforg ********** + scoef = 0._DKIND + scoef = scoef + & + kdreforg (i) * 22.68_DKIND + acoef = 0._DKIND + + reforgp(i) = ( scoef*dtit(i) + reforg(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** volorg ********** + scoef = 0._DKIND + scoef = scoef + & + kdvolorg (i) * 32._DKIND + acoef = 0._DKIND + + volorgp(i) = ( scoef*dtit(i) + volorg(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** H2Oice ********** + scoef = 0._DKIND + scoef = scoef + & + kdH2Oice (i) * 18._DKIND + acoef = 0._DKIND + + H2Oicep(i) = ( scoef*dtit(i) + H2Oice(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + endif endif ! itmask enddo endif -#endif + ! --- (E) Set densities from 1D temps to 3D fields --- do i = is+1, ie+1 @@ -5807,7 +5496,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & HeIII(i,j,k)/2._RKIND if (ispecies .gt. 1) & de(i,j,k) = de(i,j,k) - HM(i,j,k) + H2II(i,j,k)/2._RKIND -#ifdef GRACKLE_MD + if (ispecies .gt. 2) & de(i,j,k) = de(i,j,k) + DII(i,j,k)/2._RKIND if (ispecies .gt. 3) @@ -5820,7 +5509,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + OII(i,j,k)/16._RKIND + OHII(i,j,k)/17._RKIND & + H2OII(i,j,k)/18._RKIND + H3OII(i,j,k)/19._RKIND & + O2II(i,j,k)/32._RKIND -#endif + dedot_prev(i) = abs(de(i,j,k)-dedot_prev(i))/ & max(dtit(i),tiny8) @@ -5835,7 +5524,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, DII(i,j,k) = max(real(DIIp(i), RKIND), tiny) HDI(i,j,k) = max(real(HDIp(i), RKIND), tiny) endif -#ifdef GRACKLE_MD + if (ispecies .gt. 3) then DM(i,j,k) = max(real(DMp(i), RKIND), tiny) HDII(i,j,k) = max(real(HDIIp(i), RKIND), tiny) @@ -5881,8 +5570,11 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, MgO(i,j,k) = max(real(MgOp(i) , RKIND), tiny) FeS(i,j,k) = max(real(FeSp(i) , RKIND), tiny) Al2O3(i,j,k) = max(real(Al2O3p(i) , RKIND), tiny) + reforg(i,j,k) = max(real(reforgp(i) , RKIND), tiny) + volorg(i,j,k) = max(real(volorgp(i) , RKIND), tiny) + H2Oice(i,j,k) = max(real(H2Oicep(i) , RKIND), tiny) endif -#endif + endif ! itmask ! @@ -5891,34 +5583,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, !$omp critical #endif write(*,*) 'HUGE HI! :: ', i, j, k, HI(i,j,k) -#ifdef CORRECTED_BY_CHIAKI2020MAY - write(*,*) 'p1', de(i,j,k), HII(i,j,k) - write(*,*) 'p1', HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) - write(*,*) 'p2', HM(i,j,k), H2I(i,j,k), H2II(i,j,k) - if (ispecies .gt. 2) then - write(*,*) 'p3', DI(i,j,k), DII(i,j,k), HDI(i,j,k) - endif - if (ispecies .gt. 3) then - write(*,*) 'p4', DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) - endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then - write(*,*) 'm1', CI(i,j,k), CII(i,j,k), CO(i,j,k), CO2(i,j,k) - write(*,*) 'm2', OI(i,j,k), OH(i,j,k), H2O(i,j,k), O2(i,j,k) - write(*,*) 'm3', SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) - write(*,*) 'm4', CH(i,j,k), CH2(i,j,k), COII(i,j,k), OII(i,j,k) - write(*,*) 'm5', OHII(i,j,k), H2OII(i,j,k) - & , H3OII(i,j,k), O2II(i,j,k) - endif - if (igrgr .eq. 1) then - write(*,*) 'm6', Mg(i,j,k), Al(i,j,k), S(i,j,k), Fe(i,j,k) - write(*,*) 'd1', SiM(i,j,k), FeM(i,j,k), Mg2SiO4(i,j,k) - & , MgSiO3(i,j,k), Fe3O4(i,j,k) - write(*,*) 'd2', AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) - & , FeS(i,j,k), Al2O3(i,j,k) - endif - endif -#endif #ifdef _OPENMP !$omp end critical #endif @@ -5938,7 +5602,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, d, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, fh, dtoh -#ifdef GRACKLE_MD & , imchem, igrgr, dom & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -5949,7 +5612,9 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , Mg, Al, S, Fe & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 - & , impop3 + & , reforg, volorg, H2Oice + & , immulti, impop3, idspecies, itdspecies + & , idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi & , loc_XS, loc_XFe @@ -5963,7 +5628,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , F13_XS, F13_XFe & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi & , F13_fS, F13_fFe -#endif & ) ! ------------------------------------------------------------------- @@ -5973,16 +5637,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, ! Arguments integer in, jn, kn, is, ie, js, je, ks, ke, ispecies, imetal -#ifdef GRACKLE_MD integer imchem, igrgr -#endif R_PREC de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & d(in,jn,kn), metal(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) real*8 fh, dtoh -#ifdef GRACKLE_MD real*8 dom R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) @@ -5992,11 +5653,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) , SiM(in,jn,kn) - & , FeM(in,jn,kn) , Mg2SiO4(in,jn,kn), MgSiO3(in,jn,kn) - & , Fe3O4(in,jn,kn), AC(in,jn,kn) , SiO2D(in,jn,kn) - & , MgO(in,jn,kn) , FeS(in,jn,kn) , Al2O3(in,jn,kn) - integer impop3 + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) + integer immulti, impop3, idspecies, itdspecies, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) real*8 loc_XC , loc_XO, loc_XMg, loc_XAl @@ -6011,7 +5674,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , F13_XSi, F13_XS, F13_XFe real*8 F13_fC , F13_fO, F13_fMg, F13_fAl & , F13_fSi, F13_fS, F13_fFe -#endif ! locals @@ -6019,7 +5681,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, real*8 totalH(in), totalHe(in), & totalD, metalfree(in) R_PREC correctH, correctHe, correctD -#ifdef GRACKLE_MD real*8 totalZ real*8 totalC, totalO, totalMg, totalAl & , totalSi, totalS, totalFe @@ -6041,7 +5702,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , Sig(in), Sg(in), Feg(in) real*8 Cd(in), Od(in), Mgd(in), Ald(in) & , Sid(in), Sd(in), Fed(in) -#endif ! Loop over all zones @@ -6082,7 +5742,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif -#ifdef CORRECTED_BY_CHIAKI2020MAY if(ispecies .gt. 2) then do i = is+1, ie+1 HDI(i,j,k) = abs(HDI(i,j,k)) @@ -6090,8 +5749,8 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 1._DKIND/3._DKIND*HDI(i,j,k) enddo endif -#endif -#ifdef GRACKLE_MD + !! GC202005 + if(ispecies .gt. 3) then do i = is+1, ie+1 HDII (i,j,k) = abs(HDII (i,j,k)) @@ -6104,76 +5763,73 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif - do i = is+1, ie+1 - totalZ = metal_loc(i,j,k) - if(impop3 .gt. 0) then - totalZ = totalZ + if(immulti .gt. 0) then + do i = is+1, ie+1 + totalZ = metal_loc(i,j,k) & + metal_C30(i,j,k) & + metal_F13(i,j,k) - endif - correctZ = metal(i,j,k) / totalZ - metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ - if(impop3 .gt. 0) then + correctZ = metal(i,j,k) / totalZ + metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ - endif - - Ct(i) = loc_XC * metal_loc(i,j,k) - Ot(i) = loc_XO * metal_loc(i,j,k) - Mgt(i) = loc_XMg * metal_loc(i,j,k) - Alt(i) = loc_XAl * metal_loc(i,j,k) - Sit(i) = loc_XSi * metal_loc(i,j,k) - St(i) = loc_XS * metal_loc(i,j,k) - Fet(i) = loc_XFe * metal_loc(i,j,k) - - Ct(i) = Ct(i) + C30_XC * metal_C30(i,j,k) - Ot(i) = Ot(i) + C30_XO * metal_C30(i,j,k) - Mgt(i) = Mgt(i) + C30_XMg * metal_C30(i,j,k) - Alt(i) = Alt(i) + C30_XAl * metal_C30(i,j,k) - Sit(i) = Sit(i) + C30_XSi * metal_C30(i,j,k) - St(i) = St(i) + C30_XS * metal_C30(i,j,k) - Fet(i) = Fet(i) + C30_XFe * metal_C30(i,j,k) - - Ct(i) = Ct(i) + F13_XC * metal_F13(i,j,k) - Ot(i) = Ot(i) + F13_XO * metal_F13(i,j,k) - Mgt(i) = Mgt(i) + F13_XMg * metal_F13(i,j,k) - Alt(i) = Alt(i) + F13_XAl * metal_F13(i,j,k) - Sit(i) = Sit(i) + F13_XSi * metal_F13(i,j,k) - St(i) = St(i) + F13_XS * metal_F13(i,j,k) - Fet(i) = Fet(i) + F13_XFe * metal_F13(i,j,k) - - Cg(i) = loc_fC * metal_loc(i,j,k) - Og(i) = loc_fO * metal_loc(i,j,k) - Mgg(i) = loc_fMg * metal_loc(i,j,k) - Alg(i) = loc_fAl * metal_loc(i,j,k) - Sig(i) = loc_fSi * metal_loc(i,j,k) - Sg(i) = loc_fS * metal_loc(i,j,k) - Feg(i) = loc_fFe * metal_loc(i,j,k) - - Cg(i) = Cg(i) + C30_fC * metal_C30(i,j,k) - Og(i) = Og(i) + C30_fO * metal_C30(i,j,k) - Mgg(i) = Mgg(i) + C30_fMg * metal_C30(i,j,k) - Alg(i) = Alg(i) + C30_fAl * metal_C30(i,j,k) - Sig(i) = Sig(i) + C30_fSi * metal_C30(i,j,k) - Sg(i) = Sg(i) + C30_fS * metal_C30(i,j,k) - Feg(i) = Feg(i) + C30_fFe * metal_C30(i,j,k) - - Cg(i) = Cg(i) + F13_fC * metal_F13(i,j,k) - Og(i) = Og(i) + F13_fO * metal_F13(i,j,k) - Mgg(i) = Mgg(i) + F13_fMg * metal_F13(i,j,k) - Alg(i) = Alg(i) + F13_fAl * metal_F13(i,j,k) - Sig(i) = Sig(i) + F13_fSi * metal_F13(i,j,k) - Sg(i) = Sg(i) + F13_fS * metal_F13(i,j,k) - Feg(i) = Feg(i) + F13_fFe * metal_F13(i,j,k) - - Cd(i) = Ct(i) - Cg(i) - Od(i) = Ot(i) - Og(i) - Mgd(i) = Mgt(i) - Mgg(i) - Ald(i) = Alt(i) - Alg(i) - Sid(i) = Sit(i) - Sig(i) - Sd(i) = St(i) - Sg(i) - Fed(i) = Fet(i) - Feg(i) - enddo + + Ct(i) = loc_XC * metal_loc(i,j,k) + Ot(i) = loc_XO * metal_loc(i,j,k) + Mgt(i) = loc_XMg * metal_loc(i,j,k) + Alt(i) = loc_XAl * metal_loc(i,j,k) + Sit(i) = loc_XSi * metal_loc(i,j,k) + St(i) = loc_XS * metal_loc(i,j,k) + Fet(i) = loc_XFe * metal_loc(i,j,k) + + Ct(i) = Ct(i) + C30_XC * metal_C30(i,j,k) + Ot(i) = Ot(i) + C30_XO * metal_C30(i,j,k) + Mgt(i) = Mgt(i) + C30_XMg * metal_C30(i,j,k) + Alt(i) = Alt(i) + C30_XAl * metal_C30(i,j,k) + Sit(i) = Sit(i) + C30_XSi * metal_C30(i,j,k) + St(i) = St(i) + C30_XS * metal_C30(i,j,k) + Fet(i) = Fet(i) + C30_XFe * metal_C30(i,j,k) + + Ct(i) = Ct(i) + F13_XC * metal_F13(i,j,k) + Ot(i) = Ot(i) + F13_XO * metal_F13(i,j,k) + Mgt(i) = Mgt(i) + F13_XMg * metal_F13(i,j,k) + Alt(i) = Alt(i) + F13_XAl * metal_F13(i,j,k) + Sit(i) = Sit(i) + F13_XSi * metal_F13(i,j,k) + St(i) = St(i) + F13_XS * metal_F13(i,j,k) + Fet(i) = Fet(i) + F13_XFe * metal_F13(i,j,k) + + Cg(i) = loc_fC * metal_loc(i,j,k) + Og(i) = loc_fO * metal_loc(i,j,k) + Mgg(i) = loc_fMg * metal_loc(i,j,k) + Alg(i) = loc_fAl * metal_loc(i,j,k) + Sig(i) = loc_fSi * metal_loc(i,j,k) + Sg(i) = loc_fS * metal_loc(i,j,k) + Feg(i) = loc_fFe * metal_loc(i,j,k) + + Cg(i) = Cg(i) + C30_fC * metal_C30(i,j,k) + Og(i) = Og(i) + C30_fO * metal_C30(i,j,k) + Mgg(i) = Mgg(i) + C30_fMg * metal_C30(i,j,k) + Alg(i) = Alg(i) + C30_fAl * metal_C30(i,j,k) + Sig(i) = Sig(i) + C30_fSi * metal_C30(i,j,k) + Sg(i) = Sg(i) + C30_fS * metal_C30(i,j,k) + Feg(i) = Feg(i) + C30_fFe * metal_C30(i,j,k) + + Cg(i) = Cg(i) + F13_fC * metal_F13(i,j,k) + Og(i) = Og(i) + F13_fO * metal_F13(i,j,k) + Mgg(i) = Mgg(i) + F13_fMg * metal_F13(i,j,k) + Alg(i) = Alg(i) + F13_fAl * metal_F13(i,j,k) + Sig(i) = Sig(i) + F13_fSi * metal_F13(i,j,k) + Sg(i) = Sg(i) + F13_fS * metal_F13(i,j,k) + Feg(i) = Feg(i) + F13_fFe * metal_F13(i,j,k) + + Cd(i) = Ct(i) - Cg(i) + Od(i) = Ot(i) - Og(i) + Mgd(i) = Mgt(i) - Mgg(i) + Ald(i) = Alt(i) - Alg(i) + Sid(i) = Sit(i) - Sig(i) + Sd(i) = St(i) - Sg(i) + Fed(i) = Fet(i) - Feg(i) + enddo + endif if (imchem .eq. 1) then do i = is+1, ie+1 @@ -6196,17 +5852,14 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, endif enddo endif -#endif ! Correct densities by keeping fractions the same do i = is+1, ie+1 -#ifdef CORRECTED_BY_CHIAKI2020MAY correctH = real(fh*(1._DKIND - dtoh)*metalfree(i)/totalH(i) & , RKIND) -#else - correctH = real(fh*metalfree(i)/totalH(i), RKIND) -#endif + !! GC202005 +!! correctH = real(fh*metalfree(i)/totalH(i), RKIND) HI(i,j,k) = HI(i,j,k)*correctH HII(i,j,k) = HII(i,j,k)*correctH @@ -6223,12 +5876,10 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2II (i,j,k) = H2II(i,j,k)*correctH H2I (i,j,k) = H2I(i,j,k)*correctH endif -#ifdef GRACKLE_MD if(ispecies .gt. 3) then !! HDII (i,j,k) = HDII (i,j,k)*correctH HeHII(i,j,k) = HeHII(i,j,k)*correctHe endif -#endif enddo ! Do the same thing for deuterium (ignore HD) Assumes dtoh is small @@ -6240,29 +5891,24 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, HDI (i,j,k) = abs(HDI (i,j,k)) totalD = DI(i,j,k) + DII(i,j,k) + & 2._DKIND/3._DKIND*HDI(i,j,k) -#ifdef GRACKLE_MD if(ispecies .gt. 3) then DM (i,j,k) = abs(DM (i,j,k)) HDII (i,j,k) = abs(HDII (i,j,k)) totalD = totalD + DM(i,j,k) + & 2._DKIND/3._DKIND*HDII(i,j,k) endif -#endif correctD = real(fh*dtoh*metalfree(i)/totalD, RKIND) DI (i,j,k) = DI (i,j,k)*correctD DII (i,j,k) = DII(i,j,k)*correctD HDI (i,j,k) = HDI(i,j,k)*correctD -#ifdef GRACKLE_MD if(ispecies .gt. 3) then DM (i,j,k) = DM (i,j,k)*correctD HDII (i,j,k) = HDII (i,j,k)*correctD endif -#endif enddo endif -#ifdef GRACKLE_MD -! Do the same thing for deuterium (ignore HD) Assumes dtoh is small +! Do the same thing for metal species if (imchem .eq. 1) then do i = is+1, ie+1 @@ -6302,12 +5948,15 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, MgO(i,j,k) = abs(MgO(i,j,k) ) FeS(i,j,k) = abs(FeS(i,j,k) ) Al2O3(i,j,k) = abs(Al2O3(i,j,k) ) + reforg(i,j,k) = abs(reforg(i,j,k) ) + volorg(i,j,k) = abs(volorg(i,j,k) ) + H2Oice(i,j,k) = abs(H2Oice(i,j,k) ) endif -!! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then - if (d(i,j,k)*dom .lt. - & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 - & ,1.e6_DKIND)) then + if (d(i,j,k)*dom .lt. 1.e6_DKIND) then +!! if (d(i,j,k)*dom .lt. +!! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 +!! & ,1.e6_DKIND)) then totalOg = 16._DKIND/28._DKIND* CO(i,j,k) & + 32._DKIND/44._DKIND* CO2(i,j,k) & + OI(i,j,k) @@ -6344,6 +5993,11 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) & + 16._DKIND/ 40._DKIND* MgO(i,j,k) & + 48._DKIND/102._DKIND* Al2O3(i,j,k) + & + 8._DKIND/22.68_DKIND*reforg(i,j,k) + & + 16._DKIND/32._DKIND *volorg(i,j,k) + & + 16._DKIND/18._DKIND *H2Oice(i,j,k) +!! write(*,*) 'Od ', totalOd/metal(i,j,k) +!! & , Od(i)/metal(i,j,k) correctOd = real(Od(i)/totalOd, RKIND) Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctOd MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctOd @@ -6351,6 +6005,9 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, SiO2D(i,j,k) = SiO2D(i,j,k)*correctOd MgO(i,j,k) = MgO(i,j,k)*correctOd Al2O3(i,j,k) = Al2O3(i,j,k)*correctOd + reforg(i,j,k) = reforg(i,j,k)*correctOd + volorg(i,j,k) = volorg(i,j,k)*correctOd + H2Oice(i,j,k) = H2Oice(i,j,k)*correctOd endif totalCg = CI(i,j,k) @@ -6369,14 +6026,20 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, CH2(i,j,k) = CH2(i,j,k)*correctCg COII(i,j,k) = COII(i,j,k)*correctCg if (igrgr .eq. 1) then - totalCd = AC(i,j,k) + totalCd = AC(i,j,k) + & + 12._DKIND/22.68_DKIND*reforg(i,j,k) + & + 12._DKIND/32._DKIND *volorg(i,j,k) correctCd = real(Cd(i)/totalCd, RKIND) - AC(i,j,k) = AC(i,j,k)*correctCd + AC(i,j,k) = AC(i,j,k)*correctCd + reforg(i,j,k) = reforg(i,j,k)*correctCd + volorg(i,j,k) = volorg(i,j,k)*correctCd endif totalSig = SiI(i,j,k) & + 28._DKIND/ 44._DKIND* SiOI(i,j,k) & + 28._DKIND/ 60._DKIND*SiO2I(i,j,k) +!! write(*,*) 'Sig', totalSig/metal(i,j,k) +!! & , Sig(i)/metal(i,j,k) correctSig = real(Sig(i)/totalSig, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSig SiOI(i,j,k) = SiOI(i,j,k)*correctSig @@ -6386,6 +6049,8 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) +!! write(*,*) 'Sid', totalSid/metal(i,j,k) +!! & , Sid(i)/metal(i,j,k) correctSid = real(Sid(i)/totalSid, RKIND) SiM(i,j,k) = SiM(i,j,k)*correctSid Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctSid @@ -6401,28 +6066,34 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, totalFed = FeM(i,j,k) & +168._DKIND/232._DKIND*Fe3O4(i,j,k) & + 56._DKIND/ 88._DKIND* FeS(i,j,k) +!! write(*,*) 'Fed', (totalFed)/metal(i,j,k) +!! & , (Fed(i))/metal(i,j,k) correctFed = real(Fed(i)/totalFed, RKIND) FeM(i,j,k) = FeM(i,j,k)*correctFed Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFed FeS(i,j,k) = FeS(i,j,k)*correctFed totalMgg = Mg(i,j,k) +!! write(*,*) 'Mgg', totalMgg/metal(i,j,k) +!! & , Mgg(i)/metal(i,j,k) correctMgg = real( Mgg(i)/totalMgg, RKIND) Mg(i,j,k) = Mg(i,j,k) *correctMgg totalMgd = 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) +!! write(*,*) 'Mgd', totalMgd/metal(i,j,k) +!! & , Mgd(i)/metal(i,j,k) correctMgd = real( Mgd(i)/totalMgd, RKIND) Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMgd MgSiO3(i,j,k) = MgSiO3(i,j,k) *correctMgd MgO(i,j,k) = MgO(i,j,k) *correctMgd - S(i,j,k) = Sg(i) * metal(i,j,k) - FeS(i,j,k) = 88._DKIND / 32._DKIND * Sd(i) * metal(i,j,k) + S(i,j,k) = Sg(i) + FeS(i,j,k) = 88._DKIND / 32._DKIND * Sd(i) - Al(i,j,k) = Alg(i) * metal(i,j,k) - Al2O3(i,j,k) = 102._DKIND/54._DKIND * Ald(i) * metal(i,j,k) + Al(i,j,k) = Alg(i) + Al2O3(i,j,k) = 102._DKIND/54._DKIND * Ald(i) endif else ! d(i,j,k) @@ -6449,6 +6120,9 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) & + 16._DKIND/ 40._DKIND* MgO(i,j,k) & + 48._DKIND/102._DKIND* Al2O3(i,j,k) + & + 8._DKIND/22.68_DKIND*reforg(i,j,k) + & + 16._DKIND/32._DKIND *volorg(i,j,k) + & + 16._DKIND/18._DKIND *H2Oice(i,j,k) endif if(igrgr .eq. 0) then correctO = real(Og(i)/ totalO, RKIND) @@ -6488,18 +6162,23 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, SiO2D(i,j,k) = SiO2D(i,j,k)*correctO MgO(i,j,k) = MgO(i,j,k)*correctO Al2O3(i,j,k) = Al2O3(i,j,k)*correctO + reforg(i,j,k) = reforg(i,j,k)*correctO + volorg(i,j,k) = volorg(i,j,k)*correctO + H2Oice(i,j,k) = H2Oice(i,j,k)*correctO endif - totalC = CI(i,j,k) - & + CII(i,j,k) - & + 12._DKIND/28._DKIND* CO(i,j,k) - & + 12._DKIND/44._DKIND* CO2(i,j,k) - & + 12._DKIND/13._DKIND* CH(i,j,k) - & + 12._DKIND/14._DKIND* CH2(i,j,k) - & + 12._DKIND/28._DKIND*COII(i,j,k) + totalC = CI(i,j,k) + & + CII(i,j,k) + & + 12._DKIND/28._DKIND * CO(i,j,k) + & + 12._DKIND/44._DKIND * CO2(i,j,k) + & + 12._DKIND/13._DKIND * CH(i,j,k) + & + 12._DKIND/14._DKIND * CH2(i,j,k) + & + 12._DKIND/28._DKIND *COII(i,j,k) if (igrgr .eq. 1) then totalC = totalC - & + AC(i,j,k) + & + AC(i,j,k) + & + 12._DKIND/22.68_DKIND*reforg(i,j,k) + & + 12._DKIND/32._DKIND *volorg(i,j,k) endif if (igrgr .eq. 0) then correctC = real(Cg(i)/ totalC, RKIND) @@ -6512,14 +6191,16 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, COII(i,j,k) = COII(i,j,k)*correctC else correctC = real( Ct(i)/ totalC, RKIND) - CI(i,j,k) = CI(i,j,k)*correctC - CII(i,j,k) = CII(i,j,k)*correctC - CO(i,j,k) = CO(i,j,k)*correctC - CO2(i,j,k) = CO2(i,j,k)*correctC - CH(i,j,k) = CH(i,j,k)*correctC - CH2(i,j,k) = CH2(i,j,k)*correctC - COII(i,j,k) = COII(i,j,k)*correctC - AC(i,j,k) = AC(i,j,k)*correctC + CI(i,j,k) = CI(i,j,k)*correctC + CII(i,j,k) = CII(i,j,k)*correctC + CO(i,j,k) = CO(i,j,k)*correctC + CO2(i,j,k) = CO2(i,j,k)*correctC + CH(i,j,k) = CH(i,j,k)*correctC + CH2(i,j,k) = CH2(i,j,k)*correctC + COII(i,j,k) = COII(i,j,k)*correctC + AC(i,j,k) = AC(i,j,k)*correctC + reforg(i,j,k) = reforg(i,j,k)*correctC + volorg(i,j,k) = volorg(i,j,k)*correctC endif totalSi = SiI(i,j,k) @@ -6538,6 +6219,8 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, SiOI(i,j,k) = SiOI(i,j,k)*correctSi SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi else +!! write(*,*) 'Sit', (totalSi)/metal(i,j,k) +!! & , (Sit(i))/metal(i,j,k) correctSi = real(Sit(i)/totalSi, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSi SiOI(i,j,k) = SiOI(i,j,k)*correctSi @@ -6563,6 +6246,8 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) +!! write(*,*) 'Mgt', totalMg/metal(i,j,k) +!! & , Mgt(i)/metal(i,j,k) correctMg = real( Mgt(i)/totalMg, RKIND) Mg(i,j,k) = Mg(i,j,k)*correctMg Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMg @@ -6619,12 +6304,14 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, MgO(i,j,k) = max(MgO(i,j,k), tinymetal) FeS(i,j,k) = max(FeS(i,j,k), tinymetal) Al2O3(i,j,k) = max(Al2O3(i,j,k), tinymetal) + reforg(i,j,k) = max(reforg(i,j,k), tinymetal) + volorg(i,j,k) = max(volorg(i,j,k), tinymetal) + H2Oice(i,j,k) = max(H2Oice(i,j,k), tinymetal) endif endif enddo endif ! imchem -#endif ! Set the electron density @@ -6633,7 +6320,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HeIII(i,j,k)/2._RKIND if (ispecies .gt. 1) de(i,j,k) = de(i,j,k) & - HM(i,j,k) + H2II(i,j,k)/2._RKIND -#ifdef GRACKLE_MD if (ispecies .gt. 3) de(i,j,k) = de(i,j,k) & - DM (i,j,k)/2._RKIND & + HDII (i,j,k)/3._RKIND @@ -6648,7 +6334,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + H2OII(i,j,k)/18._RKIND & + H3OII(i,j,k)/19._RKIND & + O2II (i,j,k)/32._RKIND -#endif enddo enddo ! end loop over j From eecb3ad9a358ac1516c1edfb14ded28544ed643a Mon Sep 17 00:00:00 2001 From: genchiaki Date: Fri, 10 Jul 2020 05:13:44 -0400 Subject: [PATCH 004/151] correct gasgr --- src/clib/Make.config.objects | 1 - src/clib/Make.mach.hive-gcc | 4 +- src/clib/Make.mach.linux-gnu | 4 +- src/clib/Make.mach.win10 | 4 +- src/clib/calc_grain_size_increment_1d.F | 2 - src/clib/calc_rates_g.F | 6 +- src/clib/calc_tdust_3d_g.F | 141 +++++---- src/clib/calculate_cooling_time.c | 8 +- src/clib/calculate_dust_temperature.c | 4 +- src/clib/calculate_gamma.c | 4 - src/clib/calculate_pressure.c | 4 - src/clib/calculate_temperature.c | 4 - src/clib/cool1d_multi_g.F | 56 ++-- src/clib/cool_multi_time_g.F | 16 +- src/clib/grackle.h | 12 - src/clib/grackle_chemistry_data.h | 23 +- src/clib/grackle_fortran_interface.def | 7 +- src/clib/grackle_types.h | 4 - src/clib/initialize_chemistry_data.c | 4 +- src/clib/lookup_cool_rates0d.F | 114 +------ src/clib/lookup_dust_rates1d.F | 323 -------------------- src/clib/set_default_chemistry_parameters.c | 37 +-- src/clib/solve_chemistry.c | 16 +- src/clib/solve_rate_cool_g.F | 76 ++--- 24 files changed, 156 insertions(+), 718 deletions(-) delete mode 100644 src/clib/lookup_dust_rates1d.F diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index e3e44c76..98f43c26 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -32,7 +32,6 @@ OBJS_CONFIG_LIB = \ calc_tdust_1d_g.lo \ calc_tdust_3d_g.lo \ calc_grain_size_increment_1d.lo \ - lookup_dust_rates1d.lo \ cie_thin_cooling_rate_g.lo \ colh2diss_g.lo \ coll_rates_g.lo \ diff --git a/src/clib/Make.mach.hive-gcc b/src/clib/Make.mach.hive-gcc index b2e0e01f..043caa39 100644 --- a/src/clib/Make.mach.hive-gcc +++ b/src/clib/Make.mach.hive-gcc @@ -40,9 +40,7 @@ MACH_LIBTOOL = libtool # Machine-dependent defines #----------------------------------------------------------------------- -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC \ - -DSWITCH_TO_NR_SCHEME \ - -DGRACKLE_MD +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC #----------------------------------------------------------------------- # Compiler flag settings diff --git a/src/clib/Make.mach.linux-gnu b/src/clib/Make.mach.linux-gnu index a24c5c8b..f39ea835 100644 --- a/src/clib/Make.mach.linux-gnu +++ b/src/clib/Make.mach.linux-gnu @@ -36,9 +36,7 @@ MACH_LIBTOOL = libtool # Machine-dependent defines #----------------------------------------------------------------------- -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC \ - -DSWITCH_TO_NR_SCHEME \ - -DGRACKLE_MD +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC #----------------------------------------------------------------------- # Compiler flag settings diff --git a/src/clib/Make.mach.win10 b/src/clib/Make.mach.win10 index 81111c77..dea49cd0 100644 --- a/src/clib/Make.mach.win10 +++ b/src/clib/Make.mach.win10 @@ -38,9 +38,7 @@ MACH_LIBTOOL = libtool # Machine-dependent defines #----------------------------------------------------------------------- -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC \ - -DSWITCH_TO_NR_SCHEME \ - -DGRACKLE_MD +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC #----------------------------------------------------------------------- # Compiler flag settings diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index e6f6732b..8fcbe0e3 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -1,4 +1,3 @@ -#ifdef GRACKLE_MD #include "phys_const.def" ! Compute grain size increment @@ -672,4 +671,3 @@ subroutine solve_cubic_equation(a, b, c, root) return end -#endif diff --git a/src/clib/calc_rates_g.F b/src/clib/calc_rates_g.F index 0f74cb7b..3bc1f5b4 100644 --- a/src/clib/calc_rates_g.F +++ b/src/clib/calc_rates_g.F @@ -443,7 +443,7 @@ subroutine calc_rates_g( k13dda(i,8) = k13dda(i,8) - log10(kunit) c !!#define USE_PALLA_SALPETER_STAHLER1983 -!!#if defined(GRACKLE_MD) && defined(USE_PALLA_SALPETER_STAHLER1983) +!!#ifdef USE_PALLA_SALPETER_STAHLER1983 !! if(threebody.eq.1) then !! k13dda(i,1) = log10(1.12d-10 * exp(-7.035d4/ttt) / kunit) !! k13dda(i,2) = log10(6.5d-7/sqrt(ttt) @@ -524,7 +524,7 @@ subroutine calc_rates_g( c [57) D- + H -> HD + e-] included by multiply 56 by 2 c #define USE_STANCIL_LEPP_DALGARNO1998 -#if defined(GRACKLE_MD) && defined(USE_STANCIL_LEPP_DALGARNO1998) +#ifdef USE_STANCIL_LEPP_DALGARNO1998 k50a(i) = 1.0d-9 * exp(-41.d0/ttt) / kunit k51a(i) = 1.0d-9 / kunit k52a(i) = 2.1d-9 / kunit @@ -1056,7 +1056,7 @@ subroutine calc_rates_g( c Energy transfer rate from gas to dust grains per unit cross-section c of grains, following equation 5 of Chiaki et al. (2015) c - gasgr2a(i) = f_vel * vH_avr(i) * 2.d0 * kb + gasgr2a(i) = f_vel * 4.d0 * vH_avr(i) * 2.d0 * kb & * mh / coolunit c Later multiplied by sigma_gr / mass_gr c for arbitrary size distribution diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index bd427cd1..4aba95b9 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -24,7 +24,7 @@ subroutine calc_tdust_3d_g( & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -87,7 +87,6 @@ subroutine calc_tdust_3d_g( & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & gas_temp(in,jn,kn), dust_temp(in,jn,kn), & isrf_habing(in,jn,kn) -#ifdef GRACKLE_MD real*8 dom real*8 z_solar, metallicity(in), dust2gas(in) R_PREC metal(in,jn,kn), dust(in,jn,kn) @@ -106,12 +105,11 @@ subroutine calc_tdust_3d_g( & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) -#endif ! Chemistry tables real*8 gasgra(nratec), gamma_isrfa integer imetal, idustfield, igrgr - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) @@ -305,53 +303,48 @@ subroutine calc_tdust_3d_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 -#ifdef GRACKLE_MD - ! Compute grain size increment if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then -!! if (impop3 .gt. 0) then - - call calc_grain_size_increment_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k, dom, d - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , reforg, volorg, H2Oice - & , metal, metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 - & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 - & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC - & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 - & , sgreforg, sgvolorg, sgH2Oice, sgtot - & , alSiM, alFeM, alMg2SiO4, alMgSiO3, alFe3O4, alAC - & , alSiO2D, alMgO, alFeS, alAl2O3 - & , alreforg, alvolorg, alH2Oice, altot - & ) - -!! endif + + call calc_grain_size_increment_1d( + & igrgr, itmask + & , in, jn, kn, is, ie, j, k, dom, d + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal, metal_loc, metal_C30, metal_F13 + & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS + & , loc_freforg, loc_fvolorg, loc_fH2Oice + & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS + & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice + & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 + & , C30_fAC, C30_fSiO2D, C30_fMgO + & , C30_fFeS, C30_fAl2O3 + & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 + & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D + & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 + & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 + & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 + & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 + & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , gr_N, gr_Size, gr_dT, gr_Td + & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS + & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice + & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 + & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D + & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 + & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 + & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC + & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 + & , sgreforg, sgvolorg, sgH2Oice, sgtot + & , alSiM, alFeM, alMg2SiO4, alMgSiO3, alFe3O4, alAC + & , alSiO2D, alMgO, alFeS, alAl2O3 + & , alreforg, alvolorg, alH2Oice, altot + & ) + endif -#endif do i = is+1, ie+1 @@ -400,7 +393,7 @@ subroutine calc_tdust_3d_g( ! Compute interstellar radiation field -!! if (impop3 .eq. 0 ) then + if (idspecies .eq. 0 ) then if (idustfield .gt. 0) then mygisrf(i) = gamma_isrfa & * fgr / dust2gas(i) * metallicity(i) @@ -409,13 +402,15 @@ subroutine calc_tdust_3d_g( else mygisrf(i) = gamma_isrfa endif -!! else - if (itdspecies .eq. 0) then + + else ! idspecies + + if (itdmulti .eq. 0) then mygisrf(i) = gamma_isrf2a * sgtot(i) !! in UV, absorption coefficient Q ~ 1 (Goldsmith 2001) !! so we use the geometrical cross-section of grains [cgs] -!! write(*,*) 'b', mygisrf(i) / metallicity(i) +!! write(*,*) 'b', mygisrf(i) / dust2gas(i) else @@ -435,7 +430,7 @@ subroutine calc_tdust_3d_g( endif -!!! endif + endif ! Compute hydrogen number density @@ -466,7 +461,7 @@ subroutine calc_tdust_3d_g( ! Lookup values and do a linear temperature in log(T) ! Convert back to cgs -!!!!! if(impop3 .eq. 0) then + if(idspecies .eq. 0) then gasgr(i) = gasgra(indixe(i)) + tdef(i) & *(gasgra(indixe(i)+1) -gasgra(indixe(i))) @@ -477,14 +472,14 @@ subroutine calc_tdust_3d_g( !! apply to (idustfield .eq. 1) GC20200701 !! write(*,*) 'a', gasgr(i) -!!!!! else + else fv2k = gasgr2a(indixe(i)) + tdef(i) & *(gasgr2a(indixe(i)+1) -gasgr2a(indixe(i))) - fac = 1.d0 / d(i,j,k) / metallicity(i) * coolunit / mh + fac = coolunit / mh - if ( itdspecies .eq. 0 ) then + if ( itdmulti .eq. 0 ) then gasgr(i) = fv2k * sgtot(i) @@ -508,36 +503,36 @@ subroutine calc_tdust_3d_g( gasvolorg (i) = fv2k * sgvolorg (i) gasH2Oice (i) = fv2k * sgH2Oice (i) - gasSiM (i) = gasSiM (i)*SiM (i,j,k)*fac - gasFeM (i) = gasFeM (i)*FeM (i,j,k)*fac - gasMg2SiO4 (i) = gasMg2SiO4 (i)*Mg2SiO4 (i,j,k)*fac - gasMgSiO3 (i) = gasMgSiO3 (i)*MgSiO3 (i,j,k)*fac - gasFe3O4 (i) = gasFe3O4 (i)*Fe3O4 (i,j,k)*fac - gasAC (i) = gasAC (i)*AC (i,j,k)*fac - gasSiO2D (i) = gasSiO2D (i)*SiO2D (i,j,k)*fac - gasMgO (i) = gasMgO (i)*MgO (i,j,k)*fac - gasFeS (i) = gasFeS (i)*FeS (i,j,k)*fac - gasAl2O3 (i) = gasAl2O3 (i)*Al2O3 (i,j,k)*fac - gasreforg (i) = gasreforg (i)*reforg (i,j,k)*fac - gasvolorg (i) = gasvolorg (i)*volorg (i,j,k)*fac - gasH2Oice (i) = gasH2Oice (i)*H2Oice (i,j,k)*fac + gasSiM (i) = gasSiM (i) * fac + gasFeM (i) = gasFeM (i) * fac + gasMg2SiO4 (i) = gasMg2SiO4 (i) * fac + gasMgSiO3 (i) = gasMgSiO3 (i) * fac + gasFe3O4 (i) = gasFe3O4 (i) * fac + gasAC (i) = gasAC (i) * fac + gasSiO2D (i) = gasSiO2D (i) * fac + gasMgO (i) = gasMgO (i) * fac + gasFeS (i) = gasFeS (i) * fac + gasAl2O3 (i) = gasAl2O3 (i) * fac + gasreforg (i) = gasreforg (i) * fac + gasvolorg (i) = gasvolorg (i) * fac + gasH2Oice (i) = gasH2Oice (i) * fac endif -!!!!! endif + endif enddo ! --- Compute dust temperature in a slice --- - if (itdspecies .eq. 0) then + if (itdmulti .eq. 0) then call calc_tdust_1d_g(tdust, tgas, nh, gasgr, & mygisrf, myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) - write(*,*) tdust +!! write(*,*) tdust else @@ -598,7 +593,7 @@ subroutine calc_tdust_3d_g( ! Copy slice values back to grid do i = is+1, ie+1 - if (itdspecies .gt. 0) then + if (itdmulti .gt. 0) then SiM_temp(i,j,k) = tSiM (i) FeM_temp(i,j,k) = tFeM (i) Mg2SiO4_temp(i,j,k) = tMg2SiO4 (i) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 3ca49b55..5367c18a 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -73,7 +73,6 @@ extern void FORTRAN_NAME(cool_multi_time_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iisrffield, gr_float* isrf_habing -#ifdef GRACKLE_MD , int *imchem, int *igrgr , gr_float *DM, gr_float *HDII, gr_float *HeHII , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 @@ -116,7 +115,7 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , int *grain_N, int *grain_Size , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Tgrain, double *Ograin, double *Lgrain - , int *immulti, int *impop3, int *idspecies, int *itdspecies, int *idsub + , int *immulti, int *impop3, int *idspecies, int *itdmulti, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice @@ -138,7 +137,6 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 , double *gasgr2a, double *gamma_isrf2a -#endif ); int local_calculate_cooling_time(chemistry_data *my_chemistry, @@ -346,7 +344,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->specific_heating_rate, &my_chemistry->use_isrf_field, my_fields->isrf_habing -#ifdef GRACKLE_MD ,&my_chemistry->metal_chemistry ,&my_chemistry->grain_growth , my_fields->DM_density @@ -480,7 +477,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, ,&my_chemistry->multi_metals ,&my_chemistry->metal_pop3 ,&my_chemistry->dust_species - ,&my_chemistry->dust_temperature_species + ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 @@ -560,7 +557,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, , my_rates->F13_kpAl2O3 , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 -#endif ); return SUCCESS; diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 406e8a3c..7e8851d8 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -54,7 +54,7 @@ extern void FORTRAN_NAME(calc_tdust_3d_g)( , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 , gr_float *reforg, gr_float *volorg, gr_float *H2Oice - , int *immulti, int *impop3, int *idspecies, int *itdspecies, int *idsub + , int *immulti, int *impop3, int *idspecies, int *itdmulti, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice @@ -203,7 +203,7 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, ,&my_chemistry->multi_metals ,&my_chemistry->metal_pop3 ,&my_chemistry->dust_species - ,&my_chemistry->dust_temperature_species + ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 diff --git a/src/clib/calculate_gamma.c b/src/clib/calculate_gamma.c index 6637c802..b9d7abbc 100644 --- a/src/clib/calculate_gamma.c +++ b/src/clib/calculate_gamma.c @@ -117,7 +117,6 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -128,7 +127,6 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *my_gamma) { @@ -151,7 +149,6 @@ int _calculate_gamma(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; -#ifdef GRACKLE_MD my_fields.DM_density = DM_density; my_fields.HDII_density = HDII_density; my_fields.HeHII_density = HeHII_density; @@ -191,7 +188,6 @@ int _calculate_gamma(chemistry_data *my_chemistry, my_fields.reforg_density = reforg_density; my_fields.volorg_density = volorg_density; my_fields.H2Oice_density = H2Oice_density; -#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/calculate_pressure.c b/src/clib/calculate_pressure.c index 2480e136..827c3de0 100644 --- a/src/clib/calculate_pressure.c +++ b/src/clib/calculate_pressure.c @@ -118,7 +118,6 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -129,7 +128,6 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *pressure) { @@ -152,7 +150,6 @@ int _calculate_pressure(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; -#ifdef GRACKLE_MD my_fields.DM_density = DM_density; my_fields.HDII_density = HDII_density; my_fields.HeHII_density = HeHII_density; @@ -192,7 +189,6 @@ int _calculate_pressure(chemistry_data *my_chemistry, my_fields.reforg_density = reforg_density; my_fields.volorg_density = volorg_density; my_fields.H2Oice_density = H2Oice_density; -#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/calculate_temperature.c b/src/clib/calculate_temperature.c index bff5e555..d4f22942 100644 --- a/src/clib/calculate_temperature.c +++ b/src/clib/calculate_temperature.c @@ -225,7 +225,6 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -236,7 +235,6 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *temperature) { @@ -259,7 +257,6 @@ int _calculate_temperature(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; -#ifdef GRACKLE_MD my_fields.DM_density = DM_density; my_fields.HDII_density = HDII_density; my_fields.HeHII_density = HeHII_density; @@ -299,7 +296,6 @@ int _calculate_temperature(chemistry_data *my_chemistry, my_fields.reforg_density = reforg_density; my_fields.volorg_density = volorg_density; my_fields.H2Oice_density = H2Oice_density; -#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 49750eff..a0468e2d 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -44,7 +44,6 @@ subroutine cool1d_multi_g( & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing, & itmask -#ifdef GRACKLE_MD & , imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -87,7 +86,7 @@ subroutine cool1d_multi_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -115,7 +114,6 @@ subroutine cool1d_multi_g( & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a -#endif & ) ! SOLVE RADIATIVE COOLING/HEATING EQUATIONS @@ -149,9 +147,7 @@ subroutine cool1d_multi_g( & imetal, igammah, ih2optical, iciecool, clnew, & iVheat, iMheat, iradtrans, iradshield, & iisrffield -#ifdef GRACKLE_MD & ,imchem, igrgr -#endif real*8 aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, @@ -165,7 +161,6 @@ subroutine cool1d_multi_g( & metal(in,jn,kn), dust(in,jn,kn), & Vheat(in,jn,kn), Mheat(in,jn,kn), & photogamma(in,jn,kn), isrf_habing(in,jn,kn) -#ifdef GRACKLE_MD & , DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -182,7 +177,6 @@ subroutine cool1d_multi_g( & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) -#endif real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), & rotha(nratec), rotla(nratec), gpldla(nratec), & gphdla(nratec), hdltea(nratec), hdlowa(nratec), @@ -251,7 +245,6 @@ subroutine cool1d_multi_g( & gaHI(in), gaH2(in), gaHe(in), gaHp(in), gael(in), & h2lte(in), galdl(in), gasgr(in), gasgr_tdust(in), & regr(in), myisrf(in) -#ifdef GRACKLE_MD integer iden, item, itab real*8 cieY06a(nratec), cieY06(in) integer LH2_N(3), LH2_Size @@ -286,7 +279,7 @@ subroutine cool1d_multi_g( real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) @@ -374,13 +367,10 @@ subroutine cool1d_multi_g( & , gisrfSiO2D(in), gisrfMgO(in), gisrfFeS(in) & , gisrfAl2O3(in) & , gisrfreforg(in), gisrfvolorg(in), gisrfH2Oice(in) -#endif ! Iteration mask logical itmask(in), anydust, interp -#ifdef GRACKLE_MD logical itmask_line(in), itmask_tmp(in) -#endif #ifdef CALCULATE_TGAS_SELF_CONSISTENTLY integer iter_tgas real*8 tgas_err, tgas0 @@ -585,8 +575,6 @@ subroutine cool1d_multi_g( enddo endif -#ifdef GRACKLE_MD - ! Compute log densities logdom = log10(dom) @@ -624,7 +612,6 @@ subroutine cool1d_multi_g( endif enddo -#endif do i = is+1, ie+1 if ( itmask(i) ) then @@ -750,7 +737,7 @@ subroutine cool1d_multi_g( if (ispecies .gt. 1) then #define USE_CHIAKI_WISE2019 -#if defined(GRACKLE_MD) && defined(USE_CHIAKI_WISE2019) +#ifdef USE_CHIAKI_WISE2019 do i = is+1, ie+1 if ( itmask(i) ) then @@ -960,7 +947,7 @@ subroutine cool1d_multi_g( ciefudge = ciefudge*min((1.-exp(-tau))/tau,1._DKIND) c ciefudge, which is applied to the continuum, is applied to edot #define USE_YOSHIDA06 -#if defined(GRACKLE_MD) && defined(USE_YOSHIDA06) +#ifdef USE_YOSHIDA06 cieY06(i) = cieY06a(indixe(i)) + tdef(i) & *(cieY06a(indixe(i)+1) - cieY06a(indixe(i))) LCIE(i) = - cieY06(i) * (H2I(i,j,k)/2.d0)**2 @@ -980,7 +967,7 @@ subroutine cool1d_multi_g( if (ispecies .gt. 2) then #define USE_CHIAKI_WISE2019 -#if defined(GRACKLE_MD) && defined(USE_CHIAKI_WISE2019) +#ifdef USE_CHIAKI_WISE2019 do i = is+1, ie+1 if ( itmask(i) ) then @@ -1160,7 +1147,7 @@ subroutine cool1d_multi_g( else ! idspecies - if (itdspecies .eq. 0) then + if (itdmulti .eq. 0) then mygisrf(i) = gamma_isrf2a * sgtot(i) !! in UV, absorption coefficient Q ~ 1 (Goldsmith 2001) @@ -1218,14 +1205,13 @@ subroutine cool1d_multi_g( fac = coolunit / mh - if ( itdspecies .eq. 0 ) then + if ( itdmulti .eq. 0 ) then gasgr(i) = fv2k * sgtot(i) gasgr_tdust(i) = gasgr(i) * fac ! write(*,*) 'b', gasgr(i) ! & , gasgr_tdust(i) , dust2gas(i) - else @@ -1276,7 +1262,7 @@ subroutine cool1d_multi_g( ! Compute dust temperature - if (itdspecies .eq. 0) then + if (itdmulti .eq. 0) then call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, & mygisrf, myisrf, itmask, comp2, in, is, ie, j, k @@ -1372,7 +1358,7 @@ subroutine cool1d_multi_g( else ! idspecies - if (itdspecies .eq. 0) then + if (itdmulti .eq. 0) then Ldst(i) = - gasgr(i) * (tgas(i) - tdust(i)) & * d(i,j,k) * rhoH(i) @@ -1427,7 +1413,7 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then - if (itdspecies .eq. 0) then + if (itdmulti .eq. 0) then alphad(i) = kptot(i) @@ -1780,7 +1766,7 @@ subroutine cool1d_multi_g( ! --- Cloudy metal cooling and heating --- if (imcool .eq. 1) then -#ifdef GRACKLE_MD + if (imchem .eq. 1) then ! --- C/O fine-structure, metal molecular rotational cooling for low temperatures --- @@ -1876,7 +1862,6 @@ subroutine cool1d_multi_g( enddo endif ! imchem -#endif if (clnew .eq. 1) then @@ -1904,7 +1889,6 @@ subroutine cool1d_multi_g( endif -#ifdef GRACKLE_MD if (imchem .eq. 1) then itmask = itmask_tmp @@ -1992,7 +1976,6 @@ subroutine cool1d_multi_g( endif ! imchem -#endif endif ! imcool ! Add user-provided volumetric and/or specific heating terms @@ -2018,8 +2001,6 @@ subroutine cool1d_multi_g( endif -#ifdef GRACKLE_MD - ! Continuum opacity do i = is+1, ie+1 @@ -2033,7 +2014,6 @@ subroutine cool1d_multi_g( endif end if enddo -#endif ! Set tgasold @@ -2044,10 +2024,10 @@ subroutine cool1d_multi_g( enddo !!!!! output cooling rate for debug - edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 - do i = is+1, ie+1 - if ( itmask(i) ) then - if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 +! do i = is+1, ie+1 +! if ( itmask(i) ) then +! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then ! write(*,'(16E12.5)') d(i,j,k)*dom ! & , tSiM (i), tFeM (i), tMg2SiO4 (i) @@ -2087,9 +2067,9 @@ subroutine cool1d_multi_g( ! & , LCIE(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) ! & , tau_con(i) - endif - endif - enddo +! endif +! endif +! enddo return end diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 37358774..db45bccd 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -33,7 +33,6 @@ subroutine cool_multi_time_g( & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing -#ifdef GRACKLE_MD & , imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -76,7 +75,7 @@ subroutine cool_multi_time_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -101,7 +100,6 @@ subroutine cool_multi_time_g( & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 & , gasgr2a, gamma_isrf2a -#endif & ) ! SOLVE RADIATIVE COOLING/HEATING EQUATIONS @@ -136,9 +134,7 @@ subroutine cool_multi_time_g( & idustfield, igammah, ih2optical, iciecool, & clnew, iVheat, iMheat, iradtrans, iradshield, & iisrffield -#ifdef GRACKLE_MD & ,imchem, igrgr -#endif real*8 aye, temstart, temend, & utem, uxyz, uaye, urho, utim, @@ -154,10 +150,8 @@ subroutine cool_multi_time_g( & isrf_habing(in,jn,kn), & cooltime(in,jn,kn) real*8 photogamma(in,jn,kn) -#ifdef GRACKLE_MD R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) -#endif real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), & rotha(nratec), rotla(nratec), gpldla(nratec), & gphdla(nratec), hdltea(nratec), hdlowa(nratec), @@ -172,7 +166,6 @@ subroutine cool_multi_time_g( & gammaha, isrf, regra, gamma_isrfa, & avgsighi, avgsighei, avgsigheii, & k24, k26 -#ifdef GRACKLE_MD R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -220,7 +213,7 @@ subroutine cool_multi_time_g( real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) @@ -259,7 +252,6 @@ subroutine cool_multi_time_g( & , tAl2O3(in) & , treforg(in), tvolorg(in), tH2Oice(in) real*8 gasgr2a(nratec), gamma_isrf2a -#endif ! Cloudy cooling data @@ -457,7 +449,6 @@ subroutine cool_multi_time_g( & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing, itmask -#ifdef GRACKLE_MD & , imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -500,7 +491,7 @@ subroutine cool_multi_time_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -528,7 +519,6 @@ subroutine cool_multi_time_g( & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a -#endif & ) ! Compute the cooling time on the slice diff --git a/src/clib/grackle.h b/src/clib/grackle.h index f7ba57c1..1b527663 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -53,7 +53,6 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -64,11 +63,8 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, -//#ifdef GRACKLE_MD gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13, -//#endif gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, @@ -95,7 +91,6 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -106,7 +101,6 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, gr_float *cooling_time, gr_float *RT_heating_rate, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) __attribute__ ((deprecated)); @@ -167,7 +161,6 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -178,7 +171,6 @@ int _calculate_gamma(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *my_gamma) __attribute__ ((deprecated)); @@ -202,7 +194,6 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -213,7 +204,6 @@ int _calculate_pressure(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *pressure) __attribute__ ((deprecated)); @@ -237,7 +227,6 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -248,7 +237,6 @@ int _calculate_temperature(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *temperature) __attribute__ ((deprecated)); diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index af9cac31..ecdd04b6 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -70,7 +70,6 @@ typedef struct /* Flag to supply a dust density field */ int use_dust_density_field; -//#ifdef GRACKLE_MD /* Flag to solve metal chemistry */ int metal_chemistry; @@ -89,11 +88,10 @@ typedef struct int dust_species; /* Flag to solve temperatures of multiple grain species */ - int dust_temperature_species; + int dust_temperature_multi; /* Flag to supply dust sublimation */ int dust_sublimation; -//#endif /* photo-electric heating from irradiated dust */ int photoelectric_heating; @@ -122,7 +120,6 @@ typedef struct double SolarMetalFractionByMass; double local_dust_to_gas_ratio; -//#ifdef GRACKLE_MD /* metal/dust abundance */ /* Local ISM (Pollack et al. 1994) */ @@ -149,7 +146,6 @@ typedef struct , F13_fAC , F13_fSiO2D , F13_fAl2O3; double *F13_r0FeM , *F13_r0Mg2SiO4, *F13_r0MgSiO3 , *F13_r0Fe3O4 , *F13_r0AC , *F13_r0SiO2D , *F13_r0Al2O3; -//#endif int NumberOfTemperatureBins; int CaseBRecombination; @@ -325,7 +321,6 @@ typedef struct double *k57; double *k58; -//#ifdef GRACKLE_MD /* 15 species rates (with DM, HDII, HeHII) */ double *k125; double *k129; @@ -385,7 +380,6 @@ typedef struct double *kz52; double *kz53; double *kz54; -//#endif /* H2 formation on dust grains */ double *h2dust; @@ -481,7 +475,6 @@ typedef struct // for arbitrary grain size distribution double *gas_grain2; -//#ifdef GRACKLE_MD /* CIE cooling rate (Yoshida et al. 2006) */ double *cieY06; @@ -522,30 +515,16 @@ typedef struct double gr_dT, *gr_Td; /* Local ISM (Pollack et al. 1994) */ -//double loc_dfFeM , loc_dfMg2SiO4, loc_dfMgSiO3 , loc_dfFeS -// , loc_dfreforg , loc_dfvolorg , loc_dfH2Oice ; -//double *loc_fdFeM , *loc_fdMg2SiO4, *loc_fdMgSiO3 , *loc_fdFeS -// , *loc_fdreforg , *loc_fdvolorg , *loc_fdH2Oice ; double *loc_kpFeM , *loc_kpMg2SiO4, *loc_kpMgSiO3 , *loc_kpFeS , *loc_kpreforg , *loc_kpvolorg , *loc_kpH2Oice ; - /* Pop III dust model */ -//double C30_dfSiM , C30_dfFeM , C30_dfMg2SiO4, C30_dfMgSiO3 -// , C30_dfAC , C30_dfSiO2D , C30_dfMgO , C30_dfFeS , C30_dfAl2O3; -//double *C30_fdSiM , *C30_fdFeM , *C30_fdMg2SiO4, *C30_fdMgSiO3 -// , *C30_fdAC , *C30_fdSiO2D , *C30_fdMgO , *C30_fdFeS , *C30_fdAl2O3; double *C30_kpSiM , *C30_kpFeM , *C30_kpMg2SiO4, *C30_kpMgSiO3 , *C30_kpAC , *C30_kpSiO2D , *C30_kpMgO , *C30_kpFeS , *C30_kpAl2O3; /* faint SN 13 Msun */ -//double F13_dfFeM , F13_dfMg2SiO4, F13_dfMgSiO3 , F13_dfFe3O4 -// , F13_dfAC , F13_dfSiO2D , F13_dfAl2O3; -//double *F13_fdFeM , *F13_fdMg2SiO4, *F13_fdMgSiO3 , *F13_fdFe3O4 -// , *F13_fdAC , *F13_fdSiO2D , *F13_fdAl2O3; double *F13_kpFeM , *F13_kpMg2SiO4, *F13_kpMgSiO3 , *F13_kpFe3O4 , *F13_kpAC , *F13_kpSiO2D , *F13_kpAl2O3; -//#endif /* UV background data */ UVBtable UVbackground_table; diff --git a/src/clib/grackle_fortran_interface.def b/src/clib/grackle_fortran_interface.def index 7daeb63b..99be8595 100644 --- a/src/clib/grackle_fortran_interface.def +++ b/src/clib/grackle_fortran_interface.def @@ -54,7 +54,6 @@ c This is the fortran definition of grackle_field_data TYPE(C_PTR) :: DI_density TYPE(C_PTR) :: DII_density TYPE(C_PTR) :: HDI_density -cc#ifdef GRACKLE_MD TYPE(C_PTR) :: DM_density TYPE(C_PTR) :: HDII_density TYPE(C_PTR) :: HeHII_density @@ -91,7 +90,6 @@ cc#ifdef GRACKLE_MD TYPE(C_PTR) :: MgO_density TYPE(C_PTR) :: FeS_density TYPE(C_PTR) :: Al2O3_density -cc#endif TYPE(C_PTR) :: e_density TYPE(C_PTR) :: metal_density TYPE(C_PTR) :: dust_density @@ -129,10 +127,8 @@ c This is the fortran definition of grackle_chemistry_dadta REAL(C_DOUBLE) :: Gamma INTEGER(C_INT) :: h2_on_dust INTEGER(C_INT) :: use_dust_density_field -cc#ifdef GRACKLE_MD INTEGER(C_INT) :: metal_chemistry INTEGER(C_INT) :: grain_growth -cc#endif INTEGER(C_INT) :: photoelectric_heating REAL(C_DOUBLE) :: photoelectric_heating_rate INTEGER(C_INT) :: use_isrf_field @@ -148,7 +144,6 @@ cc#endif REAL(C_DOUBLE) :: DeuteriumToHydrogenRatio REAL(C_DOUBLE) :: SolarMetalFractionByMass REAL(C_DOUBLE) :: local_dust_to_gas_ratio; -cc#ifdef GRACKLE_MD REAL(C_DOUBLE) :: CarbonFractionToMetalByMass REAL(C_DOUBLE) :: OxygenFractionToMetalByMass REAL(C_DOUBLE) :: MagnesiumFractionToMetalByMass @@ -175,7 +170,7 @@ cc#ifdef GRACKLE_MD REAL(C_DOUBLE) :: MagnesiaFractionToMetalByMass REAL(C_DOUBLE) :: TroiliteFractionToMetalByMass REAL(C_DOUBLE) :: AluminaFractionToMetalByMass -cc#endif + INTEGER(C_INT) :: NumberOfTemperatureBins INTEGER(C_INT) :: CaseBRecombination REAL(C_DOUBLE) :: TemperatureStart diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index ce52722a..af769b1c 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -49,7 +49,6 @@ typedef struct gr_float *DI_density; gr_float *DII_density; gr_float *HDI_density; -//#ifdef GRACKLE_MD gr_float *DM_density; gr_float *HDII_density; gr_float *HeHII_density; @@ -89,15 +88,12 @@ typedef struct gr_float *reforg_density; gr_float *volorg_density; gr_float *H2Oice_density; -//#endif gr_float *e_density; gr_float *metal_density; gr_float *dust_density; -//#ifdef GRACKLE_MD gr_float *metal_loc; gr_float *metal_C30; gr_float *metal_F13; -//#endif gr_float *internal_energy; gr_float *x_velocity; diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index a5887783..21ed88b0 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -506,8 +506,8 @@ void show_parameters(FILE *fp, chemistry_data *my_chemistry) my_chemistry->metal_pop3); fprintf(fp, "dust_species = %d\n", my_chemistry->dust_species); - fprintf(fp, "dust_temperature_species = %d\n", - my_chemistry->dust_temperature_species); + fprintf(fp, "dust_temperature_multi = %d\n", + my_chemistry->dust_temperature_multi); fprintf(fp, "dust_sublimation = %d\n", my_chemistry->dust_sublimation); fprintf(fp, "grain_growth = %d\n", diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 5132068d..93093916 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -1,4 +1,3 @@ -#ifdef SWITCH_TO_NR_SCHEME #include "phys_const.def" #define CORRECTED_BY_CHIAKI2020MAY @@ -56,7 +55,6 @@ subroutine lookup_cool_rates0d(output, dtit, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI, kphHeI, kphHeII, kdissH2I, & photogamma, xH2shield, chunit, itmask -#ifdef GRACKLE_MD & , imchem, igrgr & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a @@ -101,7 +99,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -130,7 +128,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a -#endif & , imp_eng) c ------------------------------------------------------------------- @@ -146,9 +143,7 @@ subroutine lookup_cool_rates0d(output, dtit, & igammah, ih2optical, iciecool, ithreebody, & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, & iradtrans, irt_honly, iisrffield -#ifdef GRACKLE_MD & ,imchem, igrgr -#endif logical itmask, anydust real*8 dx_cgs, aye, temstart, temend, gamma, @@ -156,19 +151,13 @@ subroutine lookup_cool_rates0d(output, dtit, & fgr, dtemstart, dtemend, clEleFra ! Density, energy and velocity fields fields -#ifdef GRACKLE_MD integer, parameter :: i_eng = 52 -#else - integer, parameter :: i_eng = 13 -#endif real*8 dsp(i_eng), dspdot(i_eng) R_PREC d, e, u, v, w, & metal, dust, & Vheat, Mheat -#ifdef GRACKLE_MD R_PREC metal_loc & , metal_C30, metal_F13 -#endif ! Radiative transfer fields @@ -213,7 +202,6 @@ subroutine lookup_cool_rates0d(output, dtit, & k13dda(nratec, 14), h2dusta(nratec, ndratec), & ncrna(nratec), ncrd1a(nratec), ncrd2a(nratec), & k24, k25, k26, k27, k28, k29, k30, k31 -#ifdef GRACKLE_MD real*8 k125a(nratec), k129a(nratec), k130a(nratec) & , k131a(nratec), k132a(nratec), k133a(nratec) & , k134a(nratec), k135a(nratec), k136a(nratec) @@ -234,7 +222,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , kz48a(nratec), kz49a(nratec), kz50a(nratec) & , kz51a(nratec), kz52a(nratec), kz53a(nratec) & , kz54a(nratec) -#endif ! Cloudy cooling data @@ -306,7 +293,6 @@ subroutine lookup_cool_rates0d(output, dtit, & k55, k56, k57, k58, & k13dd(14), h2dust, & ncrn, ncrd1, ncrd2 -#ifdef GRACKLE_MD R_PREC DM , HDII , HeHII & , CI , CII , CO & , CO2 , OI , OH @@ -333,7 +319,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , kz40, kz41, kz42, kz43, kz44 & , kz45, kz46, kz47, kz48, kz49 & , kz50, kz51, kz52, kz53, kz54 -#endif ! Cooling/heating row locals @@ -343,7 +328,6 @@ subroutine lookup_cool_rates0d(output, dtit, & brem, edot real*8 hyd01k, h2k01, vibh, roth, rotl, & gpldl, gphdl, hdlte, hdlow, cieco -#ifdef GRACKLE_MD real*8 cieY06a(nratec) integer LH2_N(3), LH2_Size real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) @@ -378,7 +362,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_dD, grain_dT & , Hgrain(grain_Size), Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) @@ -423,7 +407,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , tAl2O3 & , treforg , tvolorg , tH2Oice real*8 gasgr2a(nratec), gamma_isrf2a -#endif + ! locals integer imp_eng @@ -452,7 +436,6 @@ subroutine lookup_cool_rates0d(output, dtit, DII = dsp(11) HDI = dsp(12) endif -#ifdef GRACKLE_MD if ( ispecies .gt. 3 ) then DM = dsp(13) HDII = dsp(14) @@ -500,7 +483,6 @@ subroutine lookup_cool_rates0d(output, dtit, H2Oice = dsp(51) endif endif -#endif e = dsp(i_eng) ! Compute the cooling rate, tgas, tdust, and metallicity for this row @@ -546,7 +528,6 @@ subroutine lookup_cool_rates0d(output, dtit, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iisrffield, isrf_habing, itmask -#ifdef GRACKLE_MD & , imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -589,7 +570,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -617,7 +598,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a -#endif & ) endif @@ -651,7 +631,6 @@ subroutine lookup_cool_rates0d(output, dtit, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & iradtrans, kdissH2I, xH2shield, itmask -#ifdef GRACKLE_MD & , fh, metal & , DM, HDII, HeHII, imetal, imchem, igrgr & , CI, CII, CO, CO2 @@ -690,7 +669,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -721,7 +700,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice -#endif & ) ! Compute dedot and HIdot, the rates of change of de and HI @@ -822,7 +800,6 @@ subroutine lookup_cool_rates0d(output, dtit, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) & acoef = acoef + kphHeI -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 4._DKIND * ( 0._DKIND & + k152 * HeHII * HI / 5._DKIND @@ -833,7 +810,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k149 * HII & + k150 * H2II / 2._DKIND endif -#endif dspdot(4) = dspdot(4) + (scoef - acoef * HeI) ! 5) HeII @@ -850,12 +826,10 @@ subroutine lookup_cool_rates0d(output, dtit, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 0)) & acoef = acoef + kphHeII -#ifdef GRACKLE_MD if (ispecies .gt. 3) then acoef = acoef & + k151 * HI endif -#endif dspdot(5) = dspdot(5) + (scoef - acoef * HeII) ! 6) HeIII @@ -912,7 +886,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k55 * HDI / 3._DKIND endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k131 * HDII * de / 3._DKIND @@ -963,7 +936,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz39 * OII / 16._DKIND & + kz43 * COII / 28._DKIND endif -#endif dspdot(2) = dspdot(2) + (scoef - acoef * HI) @@ -993,7 +965,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k53 * HDI / 3._DKIND endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k125 * HDII * HI / 3._DKIND @@ -1014,7 +985,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz35 * H2O / 18._DKIND & + kz36 * O2 / 32._DKIND endif -#endif dspdot(3) = dspdot(3) + (scoef - acoef * HII) ! @@ -1054,7 +1024,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k2 * DII / 2._DKIND endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k137 * DM * HI / 2._DKIND @@ -1075,7 +1044,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz49 * H3OII / 19._DKIND & + kz50 * O2II / 32._DKIND endif -#endif dspdot(1) = dspdot(1) + (scoef - acoef * de) @@ -1104,7 +1072,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k54 * DI / 2._DKIND endif -#ifdef GRACKLE_MD if (metal .gt. 1.d-9 * d) then if (imchem .eq. 1) then scoef = scoef + 2._DKIND * ( 0._DKIND @@ -1134,7 +1101,6 @@ subroutine lookup_cool_rates0d(output, dtit, & ) endif endif -#endif dspdot(8) = dspdot(8) + (scoef - acoef * H2I) @@ -1151,14 +1117,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + k56 * DI / 2._DKIND endif -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef & + k136 * DM * HI / 2._DKIND acoef = acoef & + k135 * DI / 2._DKIND endif -#endif dspdot(7) = dspdot(7) + (scoef - acoef * HM) @@ -1173,7 +1137,6 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = k10 *HI + k18 *de & + k19 *HM & + (k28shield +k30shield ) -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 2._DKIND * ( 0._DKIND & + k152 * HeHII * HI / 5._DKIND @@ -1181,7 +1144,6 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = acoef & + k150 * HeI / 4._DKIND endif -#endif dspdot(9) = dspdot(9) + (scoef - acoef * H2II) endif ! (ispecies .gt. 1) then @@ -1203,7 +1165,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k56 * HM & + k24shield if (iradtrans .eq. 1) acoef = acoef + kphHI -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 2._DKIND * ( 0._DKIND & + k131 * HDII * de / 3._DKIND @@ -1216,7 +1177,6 @@ subroutine lookup_cool_rates0d(output, dtit, & + k132 * de & + k135 * HM endif -#endif dspdot(10) = dspdot(10) + (scoef - acoef * DI) @@ -1234,13 +1194,11 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = k2 * de & + k51 * HI & + k52 * H2I /2._DKIND -#ifdef GRACKLE_MD if (ispecies .gt. 3) then acoef = acoef & + k130 * HI & + k133 * DM / 2._DKIND endif -#endif dspdot(11) = dspdot(11) + (scoef - acoef * DII) @@ -1249,27 +1207,22 @@ subroutine lookup_cool_rates0d(output, dtit, scoef = 3._DKIND*(k52 * DII * & H2I /2._DKIND/2._DKIND & + k54 * DI * H2I /2._DKIND/2._DKIND -#ifdef GRACKLE_MD +!! & + 2._DKIND*k56 * DI * HM /2._DKIND + !! corrected by GC202005 & + k56 * DI * HM /2._DKIND -#else - & + 2._DKIND*k56 * DI * HM /2._DKIND -#endif & ) acoef = k53 * HII & + k55 * HI -#ifdef GRACKLE_MD if (ispecies .gt. 3) then scoef = scoef + 3._DKIND * ( 0._DKIND & + k125 * HDII * HI / 3._DKIND & + k137 * DM * HI / 2._DKIND & ) endif -#endif dspdot(12) = dspdot(12) + (scoef - acoef * HDI) endif -#ifdef GRACKLE_MD ! --- (D2) Now do extra 3-species for minor primordial species --- ! if (ispecies .gt. 3) then @@ -1794,59 +1747,6 @@ subroutine lookup_cool_rates0d(output, dtit, endif -#endif -!#ifdef JIKKEN -!! dspdot(14) = -!! & - dspdot(10) / 2._DKIND * 3.d0 -!! & - dspdot(11) / 2._DKIND * 3.d0 -!! & - dspdot(12) -!! & - dspdot(13) / 2._DKIND * 3.d0 - -!! dspdot( 1) = -!! & dspdot( 3) -!! & + dspdot( 5) / 4._DKIND -!! & + dspdot( 6) / 4._DKIND * 2.d0 -!! & - dspdot( 7) -!! & + dspdot( 9) / 2._DKIND -!! & + dspdot(11) / 2._DKIND -!! & - dspdot(13) / 2._DKIND -!! & + dspdot(14) / 3._DKIND -!! & + dspdot(15) / 5._DKIND -!!#endif - - if (output.eq.0) then -!!! write(*,*) 'CHECKA', d*dom, tgas -!!! & , de/d -!!! & , DM/d/2.d0 -!!! & , HDII/d/3.d0 -!!! write(*,*) 'CHECKB', d*dom, tgas -!!! & , dspdot( 1)/d*dtit -!!! & , dspdot(13)/d*dtit/2.d0 -!!! & , dspdot(14)/d*dtit/3.d0 -! write(*,*) 0.75*d*dom -! & , dspdot( 1) * dom / tbase1 -! & , dspdot( 3) * dom / tbase1 -! & , dspdot( 5) * dom / 4._DKIND / tbase1 -! & , dspdot( 6) * dom / 2._DKIND / tbase1 -! & , dspdot( 7) * dom / tbase1 -! & , dspdot( 9) * dom / 2._DKIND / tbase1 -! & , dspdot(11) * dom / 2._DKIND / tbase1 -! & , dspdot(13) * dom / 2._DKIND / tbase1 -! & , dspdot(14) * dom / 3._DKIND / tbase1 -! & , dspdot(15) * dom / 5._DKIND / tbase1 -!! write(*,'(E23.15,6E13.5)') 0.75*d*dom -!! & , dspdot(10)/0.75/d/ 2._DKIND * dtit -!! & , dspdot(11)/0.75/d/ 2._DKIND * dtit -!! & , dspdot(12)/0.75/d/ 3._DKIND * dtit -!! & , dspdot(13)/0.75/d/ 2._DKIND * dtit -!! & , dspdot(14)/0.75/d/ 3._DKIND * dtit -!! & , dspdot(10)/0.75/d/ 2._DKIND * dtit -!! & + dspdot(11)/0.75/d/ 2._DKIND * dtit -!! & + dspdot(12)/0.75/d/ 3._DKIND * dtit -!! & + dspdot(13)/0.75/d/ 2._DKIND * dtit -!! & + dspdot(14)/0.75/d/ 3._DKIND * dtit - endif return end -#endif diff --git a/src/clib/lookup_dust_rates1d.F b/src/clib/lookup_dust_rates1d.F deleted file mode 100644 index 65eaee83..00000000 --- a/src/clib/lookup_dust_rates1d.F +++ /dev/null @@ -1,323 +0,0 @@ -#ifdef GRACKLE_MD -#include "phys_const.def" - -! Compute grain size increment - - subroutine lookup_dust_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FSN_SiM, FSN_FeM, FSN_Mg2SiO4, FSN_MgSiO3 - & , FSN_Fe3O4, FSN_AC, FSN_SiO2D, FSN_MgO - & , FSN_FeS, FSN_Al2O3 - & , SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 - & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO - & , SN_fFeS, SN_fAl2O3 - & , SN_N, SN_Size - & , SN_D, SN_T, SN_dD, SN_dT - & , SN_RSiM, SN_RFeM, SN_RMg2SiO4, SN_RMgSiO3 - & , SN_RFe3O4, SN_RAC, SN_RSiO2D, SN_RMgO - & , SN_RFeS, SN_RAl2O3 - & , SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 - & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO - & , SN_dRFeS, SN_dRAl2O3 - & , RSN_SiM, RSN_FeM, RSN_Mg2SiO4, RSN_MgSiO3 - & , RSN_Fe3O4, RSN_AC, RSN_SiO2D, RSN_MgO - & , RSN_FeS, RSN_Al2O3 - & , RSN - & ) - - implicit NONE -#include "grackle_fortran_types.def" -! in - logical itmask(in) - integer in, jn, kn, is, ie, j, k - real*8 logrho(in), logT(in) - real*8 FSN_SiM(in), FSN_FeM(in), FSN_Mg2SiO4(in), FSN_MgSiO3(in) - & , FSN_Fe3O4(in), FSN_AC(in), FSN_SiO2D(in), FSN_MgO(in) - & , FSN_FeS(in), FSN_Al2O3(in) - real*8 SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 - & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO - & , SN_fFeS, SN_fAl2O3 -! table - integer SN_N(3), SN_Size - real*8 SN_D(SN_N(1)), SN_T(SN_N(2)), SN_dD, SN_dT - real*8 SN_RSiM(SN_N(3)), SN_RFeM(SN_N(3)) - & , SN_RMg2SiO4(SN_N(3)), SN_RMgSiO3(SN_N(3)) - & , SN_RFe3O4(SN_N(3)), SN_RAC(SN_N(3)) - & , SN_RSiO2D(SN_N(3)), SN_RMgO(SN_N(3)) - & , SN_RFeS(SN_N(3)), SN_RAl2O3(SN_N(3)) - real*8 SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 - & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO - & , SN_dRFeS, SN_dRAl2O3 - real*8 RSN_SiM(SN_Size), RSN_FeM(SN_Size) - & , RSN_Mg2SiO4(SN_Size), RSN_MgSiO3(SN_Size) - & , RSN_Fe3O4(SN_Size), RSN_AC(SN_Size) - & , RSN_SiO2D(SN_Size), RSN_MgO(SN_Size) - & , RSN_FeS(SN_Size), RSN_Al2O3(SN_Size) -! out - real*8 RSN(in) -! local - integer i - real*8 log_R - - do i = is+1, ie+1 - if ( itmask(i) ) then - - RSN(i) = 0.d0 - - if (SN_fSiM .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_SiM(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RSiM, SN_dRSiM, - & int8(SN_Size), RSN_SiM, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fFeM .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_FeM(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RFeM, SN_dRFeM, - & int8(SN_Size), RSN_FeM, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fMg2SiO4 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_Mg2SiO4(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RMg2SiO4, SN_dRMg2SiO4, - & int8(SN_Size), RSN_Mg2SiO4, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fMgSiO3 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_MgSiO3(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RMgSiO3, SN_dRMgSiO3, - & int8(SN_Size), RSN_MgSiO3, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fFe3O4 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_Fe3O4(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RFe3O4, SN_dRFe3O4, - & int8(SN_Size), RSN_Fe3O4, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fAC .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_AC(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RAC, SN_dRAC, - & int8(SN_Size), RSN_AC, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fSiO2D .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_SiO2D(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RSiO2D, SN_dRSiO2D, - & int8(SN_Size), RSN_SiO2D, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fMgO .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_MgO(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RMgO, SN_dRMgO, - & int8(SN_Size), RSN_MgO, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fFeS .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_FeS(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RFeS, SN_dRFeS, - & int8(SN_Size), RSN_FeS, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - if (SN_fAl2O3 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_Al2O3(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RAl2O3, SN_dRAl2O3, - & int8(SN_Size), RSN_Al2O3, log_R) - RSN(i) = RSN(i) + 1.d1**(log_R) - endif - - endif - enddo - - return - end - - -! ------------------------------------------------------------------ -! Compute grain growth rate - - subroutine lookup_grain_growth_rates1d( - & itmask - & , in, jn, kn, is, ie, j, k - & , logrho, logT - & , FSN_SiM, FSN_FeM, FSN_Mg2SiO4, FSN_MgSiO3 - & , FSN_Fe3O4, FSN_AC, FSN_SiO2D, FSN_MgO - & , FSN_FeS, FSN_Al2O3 - & , metal_SN - & , SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 - & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO - & , SN_fFeS, SN_fAl2O3 - & , SN_N, SN_Size - & , SN_D, SN_T, SN_dD, SN_dT - & , SN_RSiM, SN_RFeM, SN_RMg2SiO4, SN_RMgSiO3 - & , SN_RFe3O4, SN_RAC, SN_RSiO2D, SN_RMgO - & , SN_RFeS, SN_RAl2O3 - & , SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 - & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO - & , SN_dRFeS, SN_dRAl2O3 - & , KSN_SiM, KSN_FeM, KSN_Mg2SiO4, KSN_MgSiO3 - & , KSN_Fe3O4, KSN_AC, KSN_SiO2D, KSN_MgO - & , KSN_FeS, KSN_Al2O3 - & , kd0, kd1, kd2, kd3, kd4 - & , kd5, kd6, kd7, kd8, kd9 - & ) - - implicit NONE -#include "grackle_fortran_types.def" -! in - logical itmask(in) - integer in, jn, kn, is, ie, j, k - real*8 logrho(in), logT(in) - real*8 FSN_SiM(in), FSN_FeM(in), FSN_Mg2SiO4(in), FSN_MgSiO3(in) - & , FSN_Fe3O4(in), FSN_AC(in), FSN_SiO2D(in), FSN_MgO(in) - & , FSN_FeS(in), FSN_Al2O3(in) - R_PREC metal_SN(in,jn,kn) - real*8 SN_fSiM, SN_fFeM, SN_fMg2SiO4, SN_fMgSiO3 - & , SN_fFe3O4, SN_fAC, SN_fSiO2D, SN_fMgO - & , SN_fFeS, SN_fAl2O3 -! table - integer SN_N(3), SN_Size - real*8 SN_D(SN_N(1)), SN_T(SN_N(2)), SN_dD, SN_dT - real*8 SN_RSiM(SN_N(3)), SN_RFeM(SN_N(3)) - & , SN_RMg2SiO4(SN_N(3)), SN_RMgSiO3(SN_N(3)) - & , SN_RFe3O4(SN_N(3)), SN_RAC(SN_N(3)) - & , SN_RSiO2D(SN_N(3)), SN_RMgO(SN_N(3)) - & , SN_RFeS(SN_N(3)), SN_RAl2O3(SN_N(3)) - real*8 SN_dRSiM, SN_dRFeM, SN_dRMg2SiO4, SN_dRMgSiO3 - & , SN_dRFe3O4, SN_dRAC, SN_dRSiO2D, SN_dRMgO - & , SN_dRFeS, SN_dRAl2O3 - real*8 KSN_SiM(SN_Size), KSN_FeM(SN_Size) - & , KSN_Mg2SiO4(SN_Size), KSN_MgSiO3(SN_Size) - & , KSN_Fe3O4(SN_Size), KSN_AC(SN_Size) - & , KSN_SiO2D(SN_Size), KSN_MgO(SN_Size) - & , KSN_FeS(SN_Size), KSN_Al2O3(SN_Size) -! out - real*8 kd0(in), kd1(in), kd2(in), kd3(in), kd4(in) - & , kd5(in), kd6(in), kd7(in), kd8(in), kd9(in) -! local - integer i - real*8 log_kgg - - do i = is+1, ie+1 - if ( itmask(i) ) then - if ( metal_SN(i,j,k) .gt. 0._DKIND ) then - - if (SN_fSiM .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_SiM(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RSiM, SN_dRSiM, - & int8(SN_Size), KSN_SiM, log_kgg) - kd0(i) = 1.d1**(log_kgg) - else - kd0(i) = 0.d0 - endif - - if (SN_fFeM .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_FeM(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RFeM, SN_dRFeM, - & int8(SN_Size), KSN_FeM, log_kgg) - kd1(i) = 1.d1**(log_kgg) - else - kd1(i) = 0.d0 - endif - - if (SN_fMg2SiO4 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_Mg2SiO4(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RMg2SiO4, SN_dRMg2SiO4, - & int8(SN_Size), KSN_Mg2SiO4, log_kgg) - kd2(i) = 1.d1**(log_kgg) - else - kd2(i) = 0.d0 - endif - - if (SN_fMgSiO3 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_MgSiO3(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RMgSiO3, SN_dRMgSiO3, - & int8(SN_Size), KSN_MgSiO3, log_kgg) - kd3(i) = 1.d1**(log_kgg) - else - kd3(i) = 0.d0 - endif - - if (SN_fFe3O4 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_Fe3O4(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RFe3O4, SN_dRFe3O4, - & int8(SN_Size), KSN_Fe3O4, log_kgg) - kd4(i) = 1.d1**(log_kgg) - else - kd4(i) = 0.d0 - endif - - if (SN_fAC .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_AC(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RAC, SN_dRAC, - & int8(SN_Size), KSN_AC, log_kgg) - kd5(i) = 1.d1**(log_kgg) - else - kd5(i) = 0.d0 - endif - - if (SN_fSiO2D .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_SiO2D(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RSiO2D, SN_dRSiO2D, - & int8(SN_Size), KSN_SiO2D, log_kgg) - kd6(i) = 1.d1**(log_kgg) - else - kd6(i) = 0.d0 - endif - - if (SN_fMgO .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_MgO(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RMgO, SN_dRMgO, - & int8(SN_Size), KSN_MgO, log_kgg) - kd7(i) = 1.d1**(log_kgg) - else - kd7(i) = 0.d0 - endif - - if (SN_fFeS .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_FeS(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RFeS, SN_dRFeS, - & int8(SN_Size), KSN_FeS, log_kgg) - kd8(i) = 1.d1**(log_kgg) - else - kd8(i) = 0.d0 - endif - - if (SN_fAl2O3 .gt. 0.d0) then - call interpolate_3D_g( - & logrho(i), logT(i), FSN_Al2O3(i), int8(SN_N), - & SN_D, SN_dD, SN_T, SN_dT, SN_RAl2O3, SN_dRAl2O3, - & int8(SN_Size), KSN_Al2O3, log_kgg) - kd9(i) = 1.d1**(log_kgg) - else - kd9(i) = 0.d0 - endif - - endif - endif - enddo - - return - end - -#endif diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index 0e4b1b4e..b4b0fa60 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -46,15 +46,14 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.metal_cooling = FALSE; my_chemistry.h2_on_dust = FALSE; my_chemistry.use_dust_density_field = FALSE; -#ifdef GRACKLE_MD + my_chemistry.metal_chemistry = FALSE; my_chemistry.grain_growth = FALSE; my_chemistry.multi_metals = FALSE; - my_chemistry.metal_pop3 = 0; - my_chemistry.dust_species = FALSE; - my_chemistry.dust_temperature_species = FALSE; + my_chemistry.metal_pop3 = FALSE; + my_chemistry.dust_species = 0; + my_chemistry.dust_temperature_multi = FALSE; my_chemistry.dust_sublimation = TRUE; -#endif my_chemistry.cmb_temperature_floor = TRUE; my_chemistry.grackle_data_file = ""; @@ -97,34 +96,6 @@ chemistry_data _set_default_chemistry_parameters(void) cooling tables. */ my_chemistry.SolarMetalFractionByMass = 0.01295; // Cloudy v13 abundances -#ifdef GRACKLE_MD -//my_chemistry. CarbonFractionToMetalByMass = 1.69793e-01; -//my_chemistry. OxygenFractionToMetalByMass = 4.15646e-01; -//my_chemistry. MagnesiumFractionToMetalByMass = 3.19126e-02; -//my_chemistry. AluminiumFractionToMetalByMass = 2.85361e-03; -//my_chemistry. SiliconFractionToMetalByMass = 3.50363e-02; -//my_chemistry. SulfurFractionToMetalByMass = 2.06909e-02; -//my_chemistry. IronFractionToMetalByMass = 6.15987e-02; - -//my_chemistry. CarbonCondensationRate = 7.20000e-01; -//my_chemistry. OxygenCondensationRate = 4.60000e-01; -//my_chemistry. MagnesiumCondensationRate = 1.00000e+00; -//my_chemistry. AluminiumCondensationRate = 0.00000e+00; -//my_chemistry. SiliconCondensationRate = 9.00000e-01; -//my_chemistry. SulfurCondensationRate = 1.00000e+00; -//my_chemistry. IronCondensationRate = 1.00000e+00; - -//my_chemistry. MetSiliconFractionToMetalByMass = 1.0e-10; -//my_chemistry. MetIronFractionToMetalByMass = 1.0e-10; -//my_chemistry. ForsteriteFractionToMetalByMass = 1.0e-10; -//my_chemistry. EnstatiteFractionToMetalByMass = 1.0e-10; -//my_chemistry. MagnetiteFractionToMetalByMass = 1.0e-10; -//my_chemistry. ACarbonFractionToMetalByMass = 1.0e-10; -//my_chemistry. SilicaFractionToMetalByMass = 1.0e-10; -//my_chemistry. MagnesiaFractionToMetalByMass = 1.0e-10; -//my_chemistry. TroiliteFractionToMetalByMass = 1.0e-10; -//my_chemistry. AluminaFractionToMetalByMass = 1.0e-10; -#endif /* The dust to gas ratio in local molecular clouds. diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index a78ce73c..aae1269c 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -83,7 +83,6 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iisrffield, gr_float* isrf_habing -#ifdef GRACKLE_MD , int *imchem, int *igrgr , gr_float *DM, gr_float *HDII, gr_float *HeHII , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 @@ -138,7 +137,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , int *grain_N, int *grain_Size , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain - , int *immulti, int *impop3, int *idspecies, int *itdspecies, int *idsub + , int *immulti, int *impop3, int *idspecies, int *itdmulti, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 , double *loc_XC , double *loc_XO, double *loc_XMg, double *loc_XAl , double *loc_XSi, double *loc_XS, double *loc_XFe @@ -172,7 +171,6 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra -#endif ); int local_solve_chemistry(chemistry_data *my_chemistry, @@ -450,7 +448,6 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_fields->specific_heating_rate, &my_chemistry->use_isrf_field, my_fields->isrf_habing -#ifdef GRACKLE_MD ,&my_chemistry->metal_chemistry ,&my_chemistry->grain_growth , my_fields->DM_density @@ -641,7 +638,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, ,&my_chemistry->multi_metals ,&my_chemistry->metal_pop3 ,&my_chemistry->dust_species - ,&my_chemistry->dust_temperature_species + ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 @@ -766,7 +763,6 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 , my_rates->grogr -#endif ); return SUCCESS; @@ -784,7 +780,6 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, gr_float *H2I_density, gr_float *H2II_density, gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, -//#ifdef GRACKLE_MD gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, @@ -795,11 +790,8 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, -//#endif gr_float *e_density, gr_float *metal_density, gr_float *dust_density, -//#ifdef GRACKLE_MD gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13, -//#endif gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, @@ -828,7 +820,6 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.DI_density = DI_density; my_fields.DII_density = DII_density; my_fields.HDI_density = HDI_density; -#ifdef GRACKLE_MD my_fields.DM_density = DM_density; my_fields.HDII_density = HDII_density; my_fields.HeHII_density = HeHII_density; @@ -868,15 +859,12 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.reforg_density = reforg_density; my_fields.volorg_density = volorg_density; my_fields.H2Oice_density = H2Oice_density; -#endif my_fields.e_density = e_density; my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; -#ifdef GRACKLE_MD my_fields.metal_loc = metal_loc; my_fields.metal_C30 = metal_C30; my_fields.metal_F13 = metal_F13; -#endif my_fields.volumetric_heating_rate = volumetric_heating_rate; my_fields.specific_heating_rate = specific_heating_rate; my_fields.RT_heating_rate = RT_heating_rate; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 74ef7655..abfbcf16 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -100,7 +100,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC , loc_XO, loc_XMg, loc_XAl & , loc_XSi, loc_XS, loc_XFe @@ -350,7 +350,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_dD, grain_dT & , Hgrain(grain_Size), Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub real*8 loc_XC , loc_XO, loc_XMg, loc_XAl & , loc_XSi, loc_XS, loc_XFe real*8 loc_fC , loc_fO, loc_fMg, loc_fAl @@ -555,25 +555,21 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Iteration mask logical itmask(in), anydust -#ifdef SWITCH_TO_NR_SCHEME logical itmask_tmp(in), itmask_nr(in) integer itr, imp_eng, itr_time integer nsp, isp, jsp, id real*8 dspj, err, err_max -#ifdef CHEM_DEBUG - integer ierr_max -#endif integer,parameter :: i_eng = 52 real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) & , dspdot(i_eng), dspdot1(i_eng) & , ddsp(i_eng), der(i_eng,i_eng) integer,allocatable :: idsp(:) real*8, allocatable :: mtrx(:,:), vec(:) + real*8, parameter :: eps = 1.d-4 #ifdef CHEM_DEBUG + integer ierr_max ! real*8, allocatable :: dummtrx(:,:), dumvec(:) ! real*8 vecDtot -#endif - real*8, parameter :: eps = 1.d-4 #endif ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// @@ -626,7 +622,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi & , loc_XS, loc_XFe @@ -662,7 +658,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdspecies, idsub, + & immulti, impop3, idspecies, itdmulti, idsub, & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, @@ -685,7 +681,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdspecies, + & immulti, impop3, idspecies, itdmulti, & idsub, & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, @@ -874,7 +870,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -972,7 +968,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -1025,7 +1021,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & itmask, edot, chunit, dom & ) -#ifdef SWITCH_TO_NR_SCHEME ! move itmask temporary array ! then split cells with low densities ! => Gauss-Seidel scheme @@ -1054,7 +1049,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo -#endif ! Find timestep that keeps relative chemical changes below 10% @@ -1192,10 +1186,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 1000 format(i5,3(i3,1x),1p,11(e11.3)) 1100 format(1p,22(e11.3)) #endif /* WRITE_COOLING_DEBUG */ -#ifdef SWITCH_TO_NR_SCHEME + else if (itmask_nr(i)) then dtit(i) = dt - ttot(i); -#endif + else ! itmask dtit(i) = dt; endif @@ -1343,7 +1337,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & ) !! write(*,*) 'CHECKS', d(1,1,1), Fe(1,1,1) -#ifdef SWITCH_TO_NR_SCHEME +! Start Newton-Raphson scheme do i = is+1, ie+1 if (itmask_nr(i)) then @@ -1682,7 +1676,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -1831,7 +1825,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -2100,18 +2094,16 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo -#endif + endif ! if (ispecies .gt. 0) then !! write(*,*) 'CHECK6', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 -#ifdef SWITCH_TO_NR_SCHEME ! return itmask do i = is+1, ie+1 itmask(i) = itmask_tmp(i) enddo !!! write(*,*) 'j', de, HI, HII -#endif ! Add the timestep to the elapsed time for each cell and find ! minimum elapsed time step in this row @@ -2206,7 +2198,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdspecies, idsub, + & immulti, impop3, idspecies, itdmulti, idsub, & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, @@ -2235,7 +2227,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi & , loc_XS, loc_XFe @@ -2275,7 +2267,7 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdspecies, + & immulti, impop3, idspecies, itdmulti, & idsub, & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, @@ -2310,7 +2302,7 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) real*8 factor @@ -2427,7 +2419,13 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, volorg(i,j,k) = volorg(i,j,k)*factor H2Oice(i,j,k) = H2Oice(i,j,k)*factor endif +#ifdef SMBH_RAD + if(idspecies .eq. 1) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor + AC(i,j,k) = AC(i,j,k)*factor endif +#endif + endif ! metal enddo enddo enddo @@ -2461,7 +2459,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, & AC, SiO2D, MgO, FeS, Al2O3, & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdspecies, + & immulti, impop3, idspecies, itdmulti, & idsub, & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, @@ -2495,7 +2493,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) @@ -2605,6 +2603,12 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, volorg(i,j,k) = max(volorg(i,j,k), tiny) H2Oice(i,j,k) = max(H2Oice(i,j,k), tiny) endif +#ifdef SMBH_RAD + if(idspecies .eq. 1) then + MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) + AC(i,j,k) = max(AC(i,j,k), tiny) + endif +#endif endif enddo enddo @@ -2682,7 +2686,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , immulti, impop3, idspecies, itdspecies, idsub + & , immulti, impop3, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice @@ -2853,7 +2857,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, integer grain_N(2), grain_Size real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Hgrain(grain_Size) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS & , loc_freforg, loc_fvolorg, loc_fH2Oice real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) @@ -3367,7 +3371,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, do i = is+1, ie+1 if (itmask(i)) then - if (itdspecies .eq. 0) then + if (itdmulti .eq. 0) then d_logtem(i) = log(tdust(i)) call interpolate_2D_g( @@ -3409,7 +3413,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! write(*,*) h2MgSiO3 , sgH2Oice (i) !! write(*,*) 'b', h2dust(i) - else ! itdspecies + else ! itdmulti d_logtem(i) = log(tSiM (i)) call interpolate_2D_g( @@ -3507,7 +3511,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! write(*,*) h2H2Oice , sgH2Oice (i) !!! write(*,*) 'b', h2dust(i) - endif ! itdspecies + endif ! itdmulti endif enddo @@ -5613,7 +5617,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdspecies + & , immulti, impop3, idspecies, itdmulti & , idsub & , metal_loc, metal_C30, metal_F13 & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi @@ -5659,7 +5663,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - integer immulti, impop3, idspecies, itdspecies, idsub + integer immulti, impop3, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) real*8 loc_XC , loc_XO, loc_XMg, loc_XAl From 38116ebb30362f635af211f869fc4363fa9368bc Mon Sep 17 00:00:00 2001 From: genchiaki Date: Fri, 17 Jul 2020 10:43:23 -0400 Subject: [PATCH 005/151] correct confliction of parameters --- src/clib/.ssh.swp | Bin 0 -> 12288 bytes src/clib/Make.config.objects | 9 + src/clib/calc_grain_size_increment_1d.F | 473 ++--- src/clib/calc_rates_dust.c | 184 +- src/clib/calc_rates_dust_C13.c | 141 +- src/clib/calc_rates_dust_C20.c | 153 +- src/clib/calc_rates_dust_C25.c | 153 +- src/clib/calc_rates_dust_C30.c | 153 +- src/clib/calc_rates_dust_F13.c | 129 +- src/clib/calc_rates_dust_F15.c | 129 +- src/clib/calc_rates_dust_F50.c | 129 +- src/clib/calc_rates_dust_F80.c | 129 +- src/clib/calc_rates_dust_P170.c | 129 +- src/clib/calc_rates_dust_P200.c | 117 +- src/clib/calc_rates_dust_Y19.c | 69 +- src/clib/calc_rates_dust_loc.c | 129 +- src/clib/calc_tdust_1d_g.F | 1 + src/clib/calc_tdust_3d_g.F | 319 ++- src/clib/calculate_cooling_time.c | 141 +- src/clib/calculate_dust_temperature.c | 141 +- src/clib/cool1d_multi_g.F | 340 ++-- src/clib/cool_multi_time_g.F | 124 +- src/clib/grackle_chemistry_data.h | 50 +- src/clib/initialize_chemistry_data.c | 4 +- src/clib/lookup_cool_rates0d.F | 452 +++-- src/clib/set_default_chemistry_parameters.c | 2 +- src/clib/solve_chemistry.c | 213 +- src/clib/solve_rate_cool_g.F | 1928 +++++++++++-------- 28 files changed, 2982 insertions(+), 2959 deletions(-) create mode 100644 src/clib/.ssh.swp diff --git a/src/clib/.ssh.swp b/src/clib/.ssh.swp new file mode 100644 index 0000000000000000000000000000000000000000..0929e3a4c2fbd9d8acca851a72f84a67e0d84cd6 GIT binary patch literal 12288 zcmeI%F;Bu!5Ww-P3zN~n7eJk*fD1TV6C?x-l!d7+ScJwXwX1w8SH6)lJ1AVCT})u= zAo2f_>*dnd%e`OHp{ZN$H(JG7sVurq`#wwL6!0wZ`pz-P*bL zO&gm2%<-nd$P8zm=>?Cj8HVGXPjCYP1hNx2wy&y{&8vQKepW2x?d)392>}EUKmY** z5I_I{1pd6h>$4$qo$@G|G?!%KS58V20tg_000IagfB*srAbCwcuqz}009ILKmY**5I_I{1Q0;r9|=q+6KCi=T)#*Z HMe(`UvAiT| literal 0 HcmV?d00001 diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index 98f43c26..4260aaa8 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -26,8 +26,17 @@ OBJS_CONFIG_LIB = \ calc_rates_metal.lo \ calc_rates_dust.lo \ calc_rates_dust_loc.lo \ + calc_rates_dust_C13.lo \ + calc_rates_dust_C20.lo \ + calc_rates_dust_C25.lo \ calc_rates_dust_C30.lo \ calc_rates_dust_F13.lo \ + calc_rates_dust_F15.lo \ + calc_rates_dust_F50.lo \ + calc_rates_dust_F80.lo \ + calc_rates_dust_P170.lo \ + calc_rates_dust_P200.lo \ + calc_rates_dust_Y19.lo \ lookup_cool_rates0d.lo \ calc_tdust_1d_g.lo \ calc_tdust_3d_g.lo \ diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index 8fcbe0e3..778a3f41 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -3,34 +3,26 @@ ! Compute grain size increment subroutine calc_grain_size_increment_1d( - & igrgr, itmask + & immulti, imabund, idspecies, igrgr, itmask & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , metal, metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 & , sgreforg, sgvolorg, sgH2Oice, sgtot @@ -46,7 +38,7 @@ subroutine calc_grain_size_increment_1d( ! in integer in, jn, kn, is, ie, j, k logical itmask(in) - integer igrgr + integer immulti, imabund, idspecies, igrgr real*8 dom R_PREC d(in,jn,kn) R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) @@ -58,38 +50,29 @@ subroutine calc_grain_size_increment_1d( & , metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) ! table - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) ! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) ! out real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) & , sgMgSiO3(in), sgFe3O4(in), sgAC(in) @@ -106,165 +89,133 @@ subroutine calc_grain_size_increment_1d( & , alvolorg(gr_N(2),in), alH2Oice(gr_N(2),in) & , altot(gr_N(2),in) ! array - integer iSN, nSN, nSNmax - parameter (nSNmax = 10) - R_PREC SN_metal(in, nSNmax) - real*8 SN_fSiM(nSNmax), SN_fFeM(nSNmax) - & , SN_fMg2SiO4(nSNmax), SN_fMgSiO3(nSNmax) - & , SN_fFe3O4(nSNmax), SN_fAC(nSNmax) - & , SN_fSiO2D(nSNmax), SN_fMgO(nSNmax) - & , SN_fFeS(nSNmax), SN_fAl2O3(nSNmax) - & , SN_freforg(nSNmax) - & , SN_fvolorg(nSNmax), SN_fH2Oice(nSNmax) - real*8 SN_r0SiM(3,nSNmax), SN_r0FeM(3,nSNmax) - & , SN_r0Mg2SiO4(3,nSNmax), SN_r0MgSiO3(3,nSNmax) - & , SN_r0Fe3O4(3,nSNmax), SN_r0AC(3,nSNmax) - & , SN_r0SiO2D(3,nSNmax), SN_r0MgO(3,nSNmax) - & , SN_r0FeS(3,nSNmax), SN_r0Al2O3(3,nSNmax) - & , SN_r0reforg(3,nSNmax) - & , SN_r0volorg(3,nSNmax), SN_r0H2Oice(3,nSNmax) - real*8 SN_kpSiM(gr_Size,nSNmax), SN_kpFeM(gr_Size,nSNmax) - & , SN_kpMg2SiO4(gr_Size,nSNmax), SN_kpMgSiO3(gr_Size,nSNmax) - & , SN_kpFe3O4(gr_Size,nSNmax), SN_kpAC(gr_Size,nSNmax) - & , SN_kpSiO2D(gr_Size,nSNmax), SN_kpMgO(gr_Size,nSNmax) - & , SN_kpFeS(gr_Size,nSNmax), SN_kpAl2O3(gr_Size,nSNmax) - & , SN_kpreforg(gr_Size,nSNmax) - & , SN_kpvolorg(gr_Size,nSNmax), SN_kpH2Oice(gr_Size,nSNmax) + integer iSN, nSN, iSN0 + integer SN_i(SN0_N) + R_PREC SN_metal(in, SN0_N) + real*8 SN_fSiM(SN0_N), SN_fFeM(SN0_N) + & , SN_fMg2SiO4(SN0_N), SN_fMgSiO3(SN0_N) + & , SN_fFe3O4(SN0_N), SN_fAC(SN0_N) + & , SN_fSiO2D(SN0_N), SN_fMgO(SN0_N) + & , SN_fFeS(SN0_N), SN_fAl2O3(SN0_N) + & , SN_freforg(SN0_N) + & , SN_fvolorg(SN0_N), SN_fH2Oice(SN0_N) + real*8 SN_r0SiM(3,SN0_N), SN_r0FeM(3,SN0_N) + & , SN_r0Mg2SiO4(3,SN0_N), SN_r0MgSiO3(3,SN0_N) + & , SN_r0Fe3O4(3,SN0_N), SN_r0AC(3,SN0_N) + & , SN_r0SiO2D(3,SN0_N), SN_r0MgO(3,SN0_N) + & , SN_r0FeS(3,SN0_N), SN_r0Al2O3(3,SN0_N) + & , SN_r0reforg(3,SN0_N) + & , SN_r0volorg(3,SN0_N), SN_r0H2Oice(3,SN0_N) + real*8 SN_kpSiM(gr_Size,SN0_N), SN_kpFeM(gr_Size,SN0_N) + & , SN_kpMg2SiO4(gr_Size,SN0_N), SN_kpMgSiO3(gr_Size,SN0_N) + & , SN_kpFe3O4(gr_Size,SN0_N), SN_kpAC(gr_Size,SN0_N) + & , SN_kpSiO2D(gr_Size,SN0_N), SN_kpMgO(gr_Size,SN0_N) + & , SN_kpFeS(gr_Size,SN0_N), SN_kpAl2O3(gr_Size,SN0_N) + & , SN_kpreforg(gr_Size,SN0_N) + & , SN_kpvolorg(gr_Size,SN0_N), SN_kpH2Oice(gr_Size,SN0_N) ! local integer i +!! integer iTd, iTd0 + +!! iSN0 = 2 +!! write(*,*) SN0_fMgSiO3(iSN0) +!! write(*,*) SN0_r0MgSiO3 (:,iSN0) +!! do iTd = 1, gr_N(2) +!! iTd0 = (iTd - 1) * gr_N(1) +!! write(*,*) SN0_kpMgSiO3 (iTd0+1,iSN0) +!! & , SN0_kpMgSiO3 (iTd0+2,iSN0) +!! & , SN0_kpMgSiO3 (iTd0+3,iSN0) +!! & , SN0_kpMgSiO3 (iTd0+4,iSN0) +!! enddo +!! stop ! make arrays - nSN = 3 - - SN_metal(:,1) = metal_loc(:,j,k) - SN_metal(:,2) = metal_C30(:,j,k) - SN_metal(:,3) = metal_F13(:,j,k) - - SN_fSiM (1) = 0.0 - SN_fFeM (1) = loc_fFeM - SN_fMg2SiO4 (1) = loc_fMg2SiO4 - SN_fMgSiO3 (1) = loc_fMgSiO3 - SN_fFe3O4 (1) = 0.0 - SN_fAC (1) = 0.0 - SN_fSiO2D (1) = 0.0 - SN_fMgO (1) = 0.0 - SN_fFeS (1) = loc_fFeS - SN_fAl2O3 (1) = 0.0 - SN_freforg (1) = loc_freforg - SN_fvolorg (1) = loc_fvolorg - SN_fH2Oice (1) = loc_fH2Oice - SN_r0SiM (:,1) = 0.0 - SN_r0FeM (:,1) = loc_r0FeM (:) - SN_r0Mg2SiO4 (:,1) = loc_r0Mg2SiO4 (:) - SN_r0MgSiO3 (:,1) = loc_r0MgSiO3 (:) - SN_r0Fe3O4 (:,1) = 0.0 - SN_r0AC (:,1) = 0.0 - SN_r0SiO2D (:,1) = 0.0 - SN_r0MgO (:,1) = 0.0 - SN_r0FeS (:,1) = loc_r0FeS (:) - SN_r0Al2O3 (:,1) = 0.0 - SN_r0reforg (:,1) = loc_r0reforg (:) - SN_r0volorg (:,1) = loc_r0volorg (:) - SN_r0H2Oice (:,1) = loc_r0H2Oice (:) - SN_kpSiM (:,1) = 0.0 - SN_kpFeM (:,1) = loc_kpFeM (:) - SN_kpMg2SiO4 (:,1) = loc_kpMg2SiO4 (:) - SN_kpMgSiO3 (:,1) = loc_kpMgSiO3 (:) - SN_kpFe3O4 (:,1) = 0.0 - SN_kpAC (:,1) = 0.0 - SN_kpSiO2D (:,1) = 0.0 - SN_kpMgO (:,1) = 0.0 - SN_kpFeS (:,1) = loc_kpFeS (:) - SN_kpAl2O3 (:,1) = 0.0 - SN_kpreforg (:,1) = loc_kpreforg (:) - SN_kpvolorg (:,1) = loc_kpvolorg (:) - SN_kpH2Oice (:,1) = loc_kpH2Oice (:) - - SN_fSiM (2) = C30_fSiM - SN_fFeM (2) = C30_fFeM - SN_fMg2SiO4 (2) = C30_fMg2SiO4 - SN_fMgSiO3 (2) = C30_fMgSiO3 - SN_fFe3O4 (2) = 0.0 - SN_fAC (2) = C30_fAC - SN_fSiO2D (2) = C30_fSiO2D - SN_fMgO (2) = C30_fMgO - SN_fFeS (2) = C30_fFeS - SN_fAl2O3 (2) = C30_fAl2O3 - SN_freforg (2) = 0.0 - SN_fvolorg (2) = 0.0 - SN_fH2Oice (2) = 0.0 - SN_r0SiM (:,2) = C30_r0SiM (:) - SN_r0FeM (:,2) = C30_r0FeM (:) - SN_r0Mg2SiO4 (:,2) = C30_r0Mg2SiO4 (:) - SN_r0MgSiO3 (:,2) = C30_r0MgSiO3 (:) - SN_r0Fe3O4 (:,2) = 0.0 - SN_r0AC (:,2) = C30_r0AC (:) - SN_r0SiO2D (:,2) = C30_r0SiO2D (:) - SN_r0MgO (:,2) = C30_r0MgO (:) - SN_r0FeS (:,2) = C30_r0FeS (:) - SN_r0Al2O3 (:,2) = C30_r0Al2O3 (:) - SN_r0reforg (:,2) = 0.0 - SN_r0volorg (:,2) = 0.0 - SN_r0H2Oice (:,2) = 0.0 - SN_kpSiM (:,2) = C30_kpSiM (:) - SN_kpFeM (:,2) = C30_kpFeM (:) - SN_kpMg2SiO4 (:,2) = C30_kpMg2SiO4 (:) - SN_kpMgSiO3 (:,2) = C30_kpMgSiO3 (:) - SN_kpFe3O4 (:,2) = 0.0 - SN_kpAC (:,2) = C30_kpAC (:) - SN_kpSiO2D (:,2) = C30_kpSiO2D (:) - SN_kpMgO (:,2) = C30_kpMgO (:) - SN_kpFeS (:,2) = C30_kpFeS (:) - SN_kpAl2O3 (:,2) = C30_kpAl2O3 (:) - SN_kpreforg (:,2) = 0.0 - SN_kpvolorg (:,2) = 0.0 - SN_kpH2Oice (:,2) = 0.0 - - SN_fSiM (3) = 0.0 - SN_fFeM (3) = F13_fFeM - SN_fMg2SiO4 (3) = F13_fMg2SiO4 - SN_fMgSiO3 (3) = F13_fMgSiO3 - SN_fFe3O4 (3) = F13_fFe3O4 - SN_fAC (3) = F13_fAC - SN_fSiO2D (3) = F13_fSiO2D - SN_fMgO (3) = 0.0 - SN_fFeS (3) = 0.0 - SN_fAl2O3 (3) = F13_fAl2O3 - SN_freforg (3) = 0.0 - SN_fvolorg (3) = 0.0 - SN_fH2Oice (3) = 0.0 - SN_r0SiM (:,3) = 0.0 - SN_r0FeM (:,3) = F13_r0FeM (:) - SN_r0Mg2SiO4 (:,3) = F13_r0Mg2SiO4 (:) - SN_r0MgSiO3 (:,3) = F13_r0MgSiO3 (:) - SN_r0Fe3O4 (:,3) = F13_r0Fe3O4 (:) - SN_r0AC (:,3) = F13_r0AC (:) - SN_r0SiO2D (:,3) = F13_r0SiO2D (:) - SN_r0MgO (:,3) = 0.0 - SN_r0FeS (:,3) = 0.0 - SN_r0Al2O3 (:,3) = F13_r0Al2O3 (:) - SN_r0reforg (:,3) = 0.0 - SN_r0volorg (:,3) = 0.0 - SN_r0H2Oice (:,3) = 0.0 - SN_kpSiM (:,3) = 0.0 - SN_kpFeM (:,3) = F13_kpFeM (:) - SN_kpMg2SiO4 (:,3) = F13_kpMg2SiO4 (:) - SN_kpMgSiO3 (:,3) = F13_kpMgSiO3 (:) - SN_kpFe3O4 (:,3) = F13_kpFe3O4 (:) - SN_kpAC (:,3) = F13_kpAC (:) - SN_kpSiO2D (:,3) = F13_kpSiO2D (:) - SN_kpMgO (:,3) = 0.0 - SN_kpFeS (:,3) = 0.0 - SN_kpAl2O3 (:,3) = F13_kpAl2O3 (:) - SN_kpreforg (:,3) = 0.0 - SN_kpvolorg (:,3) = 0.0 - SN_kpH2Oice (:,3) = 0.0 + if (immulti .eq. 0) then + nSN = 1 + SN_i(1) = imabund + 1 + SN_metal(:,1) = metal(:,j,k) + else + nSN = 3 + SN_i(1) = 1; SN_metal(:,1) = metal_loc(:,j,k) + SN_i(2) = 5; SN_metal(:,2) = metal_C30(:,j,k) + SN_i(3) = 6; SN_metal(:,3) = metal_F13(:,j,k) + endif + + do iSN = 1, nSN + iSN0 = SN_i(iSN) + if ( idspecies .gt. 0 ) then + SN_fMgSiO3 (iSN) = SN0_fMgSiO3 (iSN0) + SN_fAC (iSN) = SN0_fAC (iSN0) + SN_r0MgSiO3 (:,iSN) = SN0_r0MgSiO3 (:,iSN0) + SN_r0AC (:,iSN) = SN0_r0AC (:,iSN0) + SN_kpMgSiO3 (:,iSN) = SN0_kpMgSiO3 (:,iSN0) + SN_kpAC (:,iSN) = SN0_kpAC (:,iSN0) + endif + if ( idspecies .gt. 1 ) then + SN_fSiM (iSN) = SN0_fSiM (iSN0) + SN_fFeM (iSN) = SN0_fFeM (iSN0) + SN_fMg2SiO4 (iSN) = SN0_fMg2SiO4 (iSN0) + SN_fFe3O4 (iSN) = SN0_fFe3O4 (iSN0) + SN_fSiO2D (iSN) = SN0_fSiO2D (iSN0) + SN_fMgO (iSN) = SN0_fMgO (iSN0) + SN_fFeS (iSN) = SN0_fFeS (iSN0) + SN_fAl2O3 (iSN) = SN0_fAl2O3 (iSN0) + SN_r0SiM (:,iSN) = SN0_r0SiM (:,iSN0) + SN_r0FeM (:,iSN) = SN0_r0FeM (:,iSN0) + SN_r0Mg2SiO4 (:,iSN) = SN0_r0Mg2SiO4 (:,iSN0) + SN_r0Fe3O4 (:,iSN) = SN0_r0Fe3O4 (:,iSN0) + SN_r0SiO2D (:,iSN) = SN0_r0SiO2D (:,iSN0) + SN_r0MgO (:,iSN) = SN0_r0MgO (:,iSN0) + SN_r0FeS (:,iSN) = SN0_r0FeS (:,iSN0) + SN_r0Al2O3 (:,iSN) = SN0_r0Al2O3 (:,iSN0) + SN_kpSiM (:,iSN) = SN0_kpSiM (:,iSN0) + SN_kpFeM (:,iSN) = SN0_kpFeM (:,iSN0) + SN_kpMg2SiO4 (:,iSN) = SN0_kpMg2SiO4 (:,iSN0) + SN_kpFe3O4 (:,iSN) = SN0_kpFe3O4 (:,iSN0) + SN_kpSiO2D (:,iSN) = SN0_kpSiO2D (:,iSN0) + SN_kpMgO (:,iSN) = SN0_kpMgO (:,iSN0) + SN_kpFeS (:,iSN) = SN0_kpFeS (:,iSN0) + SN_kpAl2O3 (:,iSN) = SN0_kpAl2O3 (:,iSN0) + endif + if ( idspecies .gt. 2 ) then + SN_freforg (iSN) = SN0_freforg (iSN0) + SN_fvolorg (iSN) = SN0_fvolorg (iSN0) + SN_fH2Oice (iSN) = SN0_fH2Oice (iSN0) + SN_r0reforg (:,iSN) = SN0_r0reforg (:,iSN0) + SN_r0volorg (:,iSN) = SN0_r0volorg (:,iSN0) + SN_r0H2Oice (:,iSN) = SN0_r0H2Oice (:,iSN0) + SN_kpreforg (:,iSN) = SN0_kpreforg (:,iSN0) + SN_kpvolorg (:,iSN) = SN0_kpvolorg (:,iSN0) + SN_kpH2Oice (:,iSN) = SN0_kpH2Oice (:,iSN0) + endif + enddo !! calculate size increment + if (idspecies .gt. 0) then +!! write(*,*) 'MgSiO3' + call calc_grain_size_increment_species_1d( + & igrgr, itmask, SN0_N + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, MgSiO3 , SN_metal, SN_fMgSiO3 , SN_r0MgSiO3 + & , sMgSiO3 , sgMgSiO3 , alMgSiO3 + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpMgSiO3 + & ) + +!! write(*,*) 'AC' + call calc_grain_size_increment_species_1d( + & igrgr, itmask, SN0_N + & , in, jn, kn, is, ie, j, k, dom, d + & , nSN, AC , SN_metal, SN_fAC , SN_r0AC + & , sAC , sgAC , alAC + & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpAC + & ) + endif + + if (idspecies .gt. 1) then !! write(*,*) 'SiM' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, SiM , SN_metal, SN_fSiM , SN_r0SiM & , sSiM , sgSiM , alSiM @@ -273,7 +224,7 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'FeM' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, FeM , SN_metal, SN_fFeM , SN_r0FeM & , sFeM , sgFeM , alFeM @@ -282,43 +233,25 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'Mg2SiO4' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, Mg2SiO4 , SN_metal, SN_fMg2SiO4 , SN_r0Mg2SiO4 & , sMg2SiO4 , sgMg2SiO4 , alMg2SiO4 & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpMg2SiO4 & ) -!! write(*,*) 'MgSiO3' - call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k, dom, d - & , nSN, MgSiO3 , SN_metal, SN_fMgSiO3 , SN_r0MgSiO3 - & , sMgSiO3 , sgMgSiO3 , alMgSiO3 - & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpMgSiO3 - & ) - !! write(*,*) 'Fe3O4' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, Fe3O4 , SN_metal, SN_fFe3O4 , SN_r0Fe3O4 & , sFe3O4 , sgFe3O4 , alFe3O4 & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpFe3O4 & ) -!! write(*,*) 'AC' - call calc_grain_size_increment_species_1d( - & igrgr, itmask - & , in, jn, kn, is, ie, j, k, dom, d - & , nSN, AC , SN_metal, SN_fAC , SN_r0AC - & , sAC , sgAC , alAC - & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpAC - & ) - !! write(*,*) 'SiO2D' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, SiO2D , SN_metal, SN_fSiO2D , SN_r0SiO2D & , sSiO2D , sgSiO2D , alSiO2D @@ -327,7 +260,7 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'MgO' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, MgO , SN_metal, SN_fMgO , SN_r0MgO & , sMgO , sgMgO , alMgO @@ -336,7 +269,7 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'FeS' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, FeS , SN_metal, SN_fFeS , SN_r0FeS & , sFeS , sgFeS , alFeS @@ -345,16 +278,18 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'Al2O3' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, Al2O3 , SN_metal, SN_fAl2O3 , SN_r0Al2O3 & , sAl2O3 , sgAl2O3 , alAl2O3 & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpAl2O3 & ) + endif + if (idspecies .gt. 2) then !! write(*,*) 'reforg' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, reforg , SN_metal, SN_freforg , SN_r0reforg & , sreforg , sgreforg , alreforg @@ -363,7 +298,7 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'volorg' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, volorg , SN_metal, SN_fvolorg , SN_r0volorg & , svolorg , sgvolorg , alvolorg @@ -372,45 +307,62 @@ subroutine calc_grain_size_increment_1d( !! write(*,*) 'H2Oice' call calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, H2Oice , SN_metal, SN_fH2Oice , SN_r0H2Oice & , sH2Oice , sgH2Oice , alH2Oice & , gr_N, gr_Size, gr_dT, gr_Td, SN_kpH2Oice & ) + endif do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) ) then - sgtot (i) = sgSiM (i) + if (idspecies .gt. 0) then + sgtot (i) = sgMgSiO3 (i) + & + sgAC (i) + endif + if (idspecies .gt. 1) then + sgtot (i) = sgtot (i) + & + sgSiM (i) & + sgFeM (i) & + sgMg2SiO4 (i) - & + sgMgSiO3 (i) & + sgFe3O4 (i) - & + sgAC (i) & + sgSiO2D (i) & + sgMgO (i) & + sgFeS (i) & + sgAl2O3 (i) + endif + if (idspecies .gt. 2) then + sgtot (i) = sgtot(i) & + sgreforg (i) & + sgvolorg (i) & + sgH2Oice (i) + endif - altot(:,i) = alSiM (:,i) + if (idspecies .gt. 0) then + altot(:,i) = alMgSiO3 (:,i) + & + alAC (:,i) + endif + if (idspecies .gt. 1) then + altot(:,i) = altot (:,i) + & + alSiM (:,i) & + alFeM (:,i) & + alMg2SiO4 (:,i) - & + alMgSiO3 (:,i) & + alFe3O4 (:,i) - & + alAC (:,i) & + alSiO2D (:,i) & + alMgO (:,i) & + alFeS (:,i) & + alAl2O3 (:,i) + endif + if (idspecies .gt. 2) then + altot(:,i) = altot (:,i) & + alreforg (:,i) & + alvolorg (:,i) & + alH2Oice (:,i) - endif + + endif enddo return @@ -420,7 +372,7 @@ subroutine calc_grain_size_increment_1d( !////////////// CALC_GRAIN_SIZE_INCREMENT_SPECIES_1D \\\\\\\\\\\\\\\\\\ subroutine calc_grain_size_increment_species_1d( - & igrgr, itmask + & igrgr, itmask, SN0_N & , in, jn, kn, is, ie, j, k, dom, d & , nSN, dsp, SN_metal, SN_fsp, SN_r0sp & , ssp, sgsp, alsp @@ -433,38 +385,36 @@ subroutine calc_grain_size_increment_species_1d( integer in, jn, kn, is, ie, j, k logical itmask(in) integer igrgr - integer iSN, nSN, nSNmax - parameter (nSNmax = 10) + integer iSN, nSN, SN0_N real*8 dom R_PREC d(in,jn,kn) - R_PREC dsp(in,jn,kn), SN_metal(in, nSNmax) + R_PREC dsp(in,jn,kn), SN_metal(in, SN0_N) ! table - real*8 SN_fsp(nSNmax), SN_r0sp(3,nSNmax) + real*8 SN_fsp(SN0_N), SN_r0sp(3,SN0_N) real*8 ssp ! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 SN_kp0sp(gr_Size,nSNmax) + real*8 SN_kp0sp(gr_Size,SN0_N) ! output real*8 sgsp(in), alsp(gr_N(2),in) ! local integer i real*8 coef0, coef1, coef2, coef3 real*8 dsp0, SN_sgsp, SN_kpsp - real*8 SN_dsp0(nSNmax), SN_nsp0(nSNmax) + real*8 SN_dsp0(SN0_N), SN_nsp0(SN0_N) real*8 drsp(in) real*8 pi, mh parameter (pi = pi_val) parameter (mh = mass_h) ! debug - real*8 SN_dsp(nSNmax), SN_msp(nSNmax), dsp1 + real*8 SN_dsp(SN0_N), SN_msp(SN0_N), dsp1 integer iTd, iTd0 -! write(*,*) -! & SN_r0sp(1,1) +! write(*,*) SN_fsp(1) +! write(*,*) SN_r0sp(1,1) ! & , SN_r0sp(2,1) ! & , SN_r0sp(3,1) -! & , SN_r0sp(4,1) ! do iTd = 1, gr_N(2) ! iTd0 = (iTd-1)*gr_N(1) ! write(*,*) gr_Td(iTd) @@ -473,17 +423,17 @@ subroutine calc_grain_size_increment_species_1d( ! & , SN_kp0sp(iTd0+3,1) ! & , SN_kp0sp(iTd0+4,1) ! enddo - + do i = is+1, ie+1 if ( itmask(i) ) then - - if( dsp(i,j,k) .gt. 1.d-15*d(i,j,k) ) then - +!!!!!!!!!!!!! +!!!! if( dsp(i,j,k) .gt. 1.d-15*d(i,j,k) ) then +!!!!!!!!!!!!! do iSN = 1, nSN if(SN_fsp(iSN) .gt. 0.d0) then SN_dsp0(iSN) = SN_fsp(iSN) * SN_metal(i, iSN) -!! write(*,*) iSN, SN_fsp(iSN), -!! & SN_metal(i, iSN) +!! write(*,*) iSN, SN_fsp(iSN) +!! & , SN_metal(i, iSN) endif enddo @@ -522,6 +472,7 @@ subroutine calc_grain_size_increment_species_1d( call solve_cubic_equation(coef2, coef1, coef0, drsp(i)) !! write(*,*) coef0, coef1, coef2, coef3, drsp(i) + drsp(i) = max(drsp(i), 0.d0) endif @@ -612,14 +563,14 @@ subroutine calc_grain_size_increment_species_1d( ! endif ! enddo ! write(*,*) drsp(i), dsp1/dsp(i,j,k) +!!!!!!!!!!!!! +!!!! else - else - - sgsp (i) = tiny8 - alsp(:,i) = tiny8 - - endif +!!!! sgsp (i) = tiny8 +!!!! alsp(:,i) = tiny8 +!!!! endif +!!!!!!!!!!!!! endif ! itmask enddo diff --git a/src/clib/calc_rates_dust.c b/src/clib/calc_rates_dust.c index eba78150..69ee5692 100644 --- a/src/clib/calc_rates_dust.c +++ b/src/clib/calc_rates_dust.c @@ -17,7 +17,18 @@ extern int grackle_verbose; -int calc_rates_dust_loc(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_loc (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_C13 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_C20 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_C25 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_C30 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_F13 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_F15 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_F50 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_F80 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); +int calc_rates_dust_Y19 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); int calc_rates_dust(chemistry_data *my_chemistry, @@ -25,6 +36,23 @@ int calc_rates_dust(chemistry_data *my_chemistry, code_units *my_units) { +//-------kdMgSiO3 : Mg + SiO + 2H2O -> MgSiO3 + 2H2I +//-------kdAC : C -> AC + +//-------kdSiM : Si -> SiM +//-------kdFeM : Fe -> FeM +//-------kdMg2SiO4 : 2Mg + SiO + 3H2O -> Mg2SiO4 + 3H2I +//-------kdFe3O4 : 3Fe + 4H2O -> Fe3O4 + 4H2I +//-------kdSiO2D : SiO2 -> SiO2D +//-------kdMgO : Mg + H2O -> MgO + H2I +//-------kdFeS : Fe + S -> FeS +//-------kdAl2O3 : 2Al + 3H2O -> Al2O3 + 3H2I + +//-------kdreforg : 0.5CO + 0.5CH2 + 1.2N -> reforg (C:H:O:N = 1:1:0.5:1.2) +//-------kdvolorg : CO + 2H2I -> volorg (CH3OH) +//-------kdH2Oice : H2O -> H2Oice + + double co_length_units, co_density_units; if (my_units->comoving_coordinates == TRUE) { co_length_units = my_units->length_units; @@ -152,10 +180,109 @@ int calc_rates_dust(chemistry_data *my_chemistry, // Initialize constants to tiny // int ifunc; - int NTd, Nfd, Nmom; + int NSN, NTd, Nfd, Nmom; double Td0, fd0; double dTd; - int iTd, ifd, itab; + int iSN, iTd, imom, itab; + + NSN = 12; + my_chemistry->SN0_N = NSN; + + my_chemistry->SN0_XC = malloc(NSN * sizeof(double)); + my_chemistry->SN0_XO = malloc(NSN * sizeof(double)); + my_chemistry->SN0_XMg = malloc(NSN * sizeof(double)); + my_chemistry->SN0_XAl = malloc(NSN * sizeof(double)); + my_chemistry->SN0_XSi = malloc(NSN * sizeof(double)); + my_chemistry->SN0_XS = malloc(NSN * sizeof(double)); + my_chemistry->SN0_XFe = malloc(NSN * sizeof(double)); + + my_chemistry->SN0_fC = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fO = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fMg = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fAl = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fSi = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fS = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fFe = malloc(NSN * sizeof(double)); + + my_chemistry->SN0_fSiM = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fFeM = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fMg2SiO4 = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fMgSiO3 = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fFe3O4 = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fAC = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fSiO2D = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fMgO = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fFeS = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fAl2O3 = malloc(NSN * sizeof(double)); + my_chemistry->SN0_freforg = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fvolorg = malloc(NSN * sizeof(double)); + my_chemistry->SN0_fH2Oice = malloc(NSN * sizeof(double)); + + for(iSN = 0; iSN < NSN; iSN++) { + my_chemistry->SN0_XC [iSN] = 0.0; + my_chemistry->SN0_XO [iSN] = 0.0; + my_chemistry->SN0_XMg[iSN] = 0.0; + my_chemistry->SN0_XAl[iSN] = 0.0; + my_chemistry->SN0_XSi[iSN] = 0.0; + my_chemistry->SN0_XS [iSN] = 0.0; + my_chemistry->SN0_XFe[iSN] = 0.0; + + my_chemistry->SN0_fC [iSN] = 0.0; + my_chemistry->SN0_fO [iSN] = 0.0; + my_chemistry->SN0_fMg[iSN] = 0.0; + my_chemistry->SN0_fAl[iSN] = 0.0; + my_chemistry->SN0_fSi[iSN] = 0.0; + my_chemistry->SN0_fS [iSN] = 0.0; + my_chemistry->SN0_fFe[iSN] = 0.0; + + my_chemistry->SN0_fSiM [iSN] = 0.0; + my_chemistry->SN0_fFeM [iSN] = 0.0; + my_chemistry->SN0_fMg2SiO4 [iSN] = 0.0; + my_chemistry->SN0_fMgSiO3 [iSN] = 0.0; + my_chemistry->SN0_fFe3O4 [iSN] = 0.0; + my_chemistry->SN0_fAC [iSN] = 0.0; + my_chemistry->SN0_fSiO2D [iSN] = 0.0; + my_chemistry->SN0_fMgO [iSN] = 0.0; + my_chemistry->SN0_fFeS [iSN] = 0.0; + my_chemistry->SN0_fAl2O3 [iSN] = 0.0; + my_chemistry->SN0_freforg [iSN] = 0.0; + my_chemistry->SN0_fvolorg [iSN] = 0.0; + my_chemistry->SN0_fH2Oice [iSN] = 0.0; + } + + my_chemistry->SN0_r0SiM = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0FeM = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0Mg2SiO4 = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0MgSiO3 = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0Fe3O4 = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0AC = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0SiO2D = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0MgO = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0FeS = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0Al2O3 = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0reforg = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0volorg = malloc(NSN * 3 * sizeof(double)); + my_chemistry->SN0_r0H2Oice = malloc(NSN * 3 * sizeof(double)); + + itab = 0; + for(iSN = 0; iSN < NSN; iSN++) { + for(imom = 0; imom < 3; imom++) { + my_chemistry->SN0_r0SiM [itab] = 0.0; + my_chemistry->SN0_r0FeM [itab] = 0.0; + my_chemistry->SN0_r0Mg2SiO4 [itab] = 0.0; + my_chemistry->SN0_r0MgSiO3 [itab] = 0.0; + my_chemistry->SN0_r0Fe3O4 [itab] = 0.0; + my_chemistry->SN0_r0AC [itab] = 0.0; + my_chemistry->SN0_r0SiO2D [itab] = 0.0; + my_chemistry->SN0_r0MgO [itab] = 0.0; + my_chemistry->SN0_r0FeS [itab] = 0.0; + my_chemistry->SN0_r0Al2O3 [itab] = 0.0; + my_chemistry->SN0_r0reforg [itab] = 0.0; + my_chemistry->SN0_r0volorg [itab] = 0.0; + my_chemistry->SN0_r0H2Oice [itab] = 0.0; + itab++; + } + } NTd = 35; Td0 = 0.0000000; @@ -172,9 +299,54 @@ int calc_rates_dust(chemistry_data *my_chemistry, for(iTd = 0; iTd < NTd; iTd++) my_rates->gr_Td[iTd] = Td0 + (double)iTd * dTd; - ifunc = calc_rates_dust_loc(my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C30(my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F13(my_chemistry, my_rates, kunit, coolunit); + my_rates->SN0_kpSiM = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpFeM = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpMg2SiO4 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpMgSiO3 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpFe3O4 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpAC = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpSiO2D = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpMgO = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpFeS = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpAl2O3 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpreforg = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpvolorg = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpH2Oice = malloc(NSN * Nmom * NTd * sizeof(double)); + + itab = 0; + for(iSN = 0; iSN < NSN; iSN++) { + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab] = 0.0; + my_rates->SN0_kpFeM [itab] = 0.0; + my_rates->SN0_kpMg2SiO4 [itab] = 0.0; + my_rates->SN0_kpMgSiO3 [itab] = 0.0; + my_rates->SN0_kpFe3O4 [itab] = 0.0; + my_rates->SN0_kpAC [itab] = 0.0; + my_rates->SN0_kpSiO2D [itab] = 0.0; + my_rates->SN0_kpMgO [itab] = 0.0; + my_rates->SN0_kpFeS [itab] = 0.0; + my_rates->SN0_kpAl2O3 [itab] = 0.0; + my_rates->SN0_kpreforg [itab] = 0.0; + my_rates->SN0_kpvolorg [itab] = 0.0; + my_rates->SN0_kpH2Oice [itab] = 0.0; + itab++; + } + } + } + + ifunc = calc_rates_dust_loc ( 0, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C13 ( 1, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C20 ( 2, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C25 ( 3, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C30 ( 4, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F13 ( 5, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F15 ( 6, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F50 ( 7, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F80 ( 8, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_P170( 9, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_P200(10, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_Y19 (11, my_chemistry, my_rates, kunit, coolunit); return SUCCESS; } diff --git a/src/clib/calc_rates_dust_C13.c b/src/clib/calc_rates_dust_C13.c index e1989184..ea6b4ad1 100644 --- a/src/clib/calc_rates_dust_C13.c +++ b/src/clib/calc_rates_dust_C13.c @@ -17,89 +17,68 @@ extern int grackle_verbose; -int calc_rates_dust_C13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_C13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->C13_r0SiM = malloc(3 * sizeof(double)); - my_chemistry->C13_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->C13_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->C13_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->C13_r0AC = malloc(3 * sizeof(double)); - my_chemistry->C13_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->C13_r0MgO = malloc(3 * sizeof(double)); - my_chemistry->C13_r0FeS = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 2.65314e-01; + my_chemistry->SN0_XO [iSN] = 3.00982e-01; + my_chemistry->SN0_XMg[iSN] = 3.06651e-02; + my_chemistry->SN0_XAl[iSN] = 2.47296e-04; + my_chemistry->SN0_XSi[iSN] = 6.38319e-02; + my_chemistry->SN0_XS [iSN] = 3.40910e-02; + my_chemistry->SN0_XFe[iSN] = 9.62448e-02; - my_chemistry->C13_XC = 2.65314e-01; - my_chemistry->C13_XO = 3.00982e-01; - my_chemistry->C13_XMg = 3.06651e-02; - my_chemistry->C13_XAl = 2.47296e-04; - my_chemistry->C13_XSi = 6.38319e-02; - my_chemistry->C13_XS = 3.40910e-02; - my_chemistry->C13_XFe = 9.62448e-02; + my_chemistry->SN0_fC [iSN] = 2.16731e-01; + my_chemistry->SN0_fO [iSN] = 2.99231e-01; + my_chemistry->SN0_fMg[iSN] = 3.03586e-02; + my_chemistry->SN0_fAl[iSN] = 2.47296e-04; + my_chemistry->SN0_fSi[iSN] = 4.59041e-02; + my_chemistry->SN0_fS [iSN] = 3.40903e-02; + my_chemistry->SN0_fFe[iSN] = 7.22586e-02; - my_chemistry->C13_fC = 2.16731e-01; - my_chemistry->C13_fO = 2.99231e-01; - my_chemistry->C13_fMg = 3.03586e-02; - my_chemistry->C13_fAl = 2.47296e-04; - my_chemistry->C13_fSi = 4.59041e-02; - my_chemistry->C13_fS = 3.40903e-02; - my_chemistry->C13_fFe = 7.22586e-02; + my_chemistry->SN0_fSiM [iSN] = 1.65746e-02; + my_chemistry->SN0_fFeM [iSN] = 2.39849e-02; + my_chemistry->SN0_fMg2SiO4 [iSN] = 8.69522e-04; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.87802e-06; + my_chemistry->SN0_fAC [iSN] = 4.85826e-02; + my_chemistry->SN0_fSiO2D [iSN] = 2.52534e-03; + my_chemistry->SN0_fMgO [iSN] = 1.28672e-05; + my_chemistry->SN0_fFeS [iSN] = 2.09730e-06; - my_chemistry->C13_fSiM = 1.65746e-02; - my_chemistry->C13_fFeM = 2.39849e-02; - my_chemistry->C13_fMg2SiO4 = 8.69522e-04; - my_chemistry->C13_fMgSiO3 = 2.87802e-06; - my_chemistry->C13_fAC = 4.85826e-02; - my_chemistry->C13_fSiO2D = 2.52534e-03; - my_chemistry->C13_fMgO = 1.28672e-05; - my_chemistry->C13_fFeS = 2.09730e-06; + itab0 = 3 * iSN; + my_chemistry->SN0_r0SiM [itab0 + 0] = 1.68557e-06; + my_chemistry->SN0_r0FeM [itab0 + 0] = 4.62542e-06; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.82163e-06; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 7.26303e-07; + my_chemistry->SN0_r0AC [itab0 + 0] = 4.82296e-06; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.33530e-06; + my_chemistry->SN0_r0MgO [itab0 + 0] = 1.59029e-06; + my_chemistry->SN0_r0FeS [itab0 + 0] = 6.16010e-07; - my_chemistry->C13_r0SiM [0] = 1.68557e-06; - my_chemistry->C13_r0FeM [0] = 4.62542e-06; - my_chemistry->C13_r0Mg2SiO4 [0] = 1.82163e-06; - my_chemistry->C13_r0MgSiO3 [0] = 7.26303e-07; - my_chemistry->C13_r0AC [0] = 4.82296e-06; - my_chemistry->C13_r0SiO2D [0] = 1.33530e-06; - my_chemistry->C13_r0MgO [0] = 1.59029e-06; - my_chemistry->C13_r0FeS [0] = 6.16010e-07; + my_chemistry->SN0_r0SiM [itab0 + 1] = 9.75226e-12; + my_chemistry->SN0_r0FeM [itab0 + 1] = 3.82292e-11; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 5.83823e-12; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 7.49856e-13; + my_chemistry->SN0_r0AC [itab0 + 1] = 3.91353e-11; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 5.91862e-12; + my_chemistry->SN0_r0MgO [itab0 + 1] = 7.21459e-12; + my_chemistry->SN0_r0FeS [itab0 + 1] = 4.56500e-13; - my_chemistry->C13_r0SiM [1] = 9.75226e-12; - my_chemistry->C13_r0FeM [1] = 3.82292e-11; - my_chemistry->C13_r0Mg2SiO4 [1] = 5.83823e-12; - my_chemistry->C13_r0MgSiO3 [1] = 7.49856e-13; - my_chemistry->C13_r0AC [1] = 3.91353e-11; - my_chemistry->C13_r0SiO2D [1] = 5.91862e-12; - my_chemistry->C13_r0MgO [1] = 7.21459e-12; - my_chemistry->C13_r0FeS [1] = 4.56500e-13; - - my_chemistry->C13_r0SiM [2] = 1.74046e-16; - my_chemistry->C13_r0FeM [2] = 4.68445e-16; - my_chemistry->C13_r0Mg2SiO4 [2] = 3.61356e-17; - my_chemistry->C13_r0MgSiO3 [2] = 1.57511e-18; - my_chemistry->C13_r0AC [2] = 5.15140e-16; - my_chemistry->C13_r0SiO2D [2] = 5.31739e-17; - my_chemistry->C13_r0MgO [2] = 4.84120e-17; - my_chemistry->C13_r0FeS [2] = 4.16699e-19; + my_chemistry->SN0_r0SiM [itab0 + 2] = 1.74046e-16; + my_chemistry->SN0_r0FeM [itab0 + 2] = 4.68445e-16; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 3.61356e-17; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.57511e-18; + my_chemistry->SN0_r0AC [itab0 + 2] = 5.15140e-16; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 5.31739e-17; + my_chemistry->SN0_r0MgO [itab0 + 2] = 4.84120e-17; + my_chemistry->SN0_r0FeS [itab0 + 2] = 4.16699e-19; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->C13_kpSiM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpMgO = malloc(NTd * Nmom * sizeof(double)); - my_rates->C13_kpFeS = malloc(NTd * Nmom * sizeof(double)); - double C13_kpSiM[] = { 1.54619e-01, 2.60128e-07, 1.49475e-12, 2.65148e-17, 1.94656e-01, 3.27554e-07, 1.88361e-12, 3.34351e-17, @@ -397,18 +376,20 @@ int calc_rates_dust_C13(chemistry_data *my_chemistry, chemistry_data_storage *my 9.83739e+02, 6.31245e-04, 5.01948e-10, 5.05703e-16 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->C13_kpSiM [itab] = C13_kpSiM [itab]; - my_rates->C13_kpFeM [itab] = C13_kpFeM [itab]; - my_rates->C13_kpMg2SiO4 [itab] = C13_kpMg2SiO4 [itab]; - my_rates->C13_kpMgSiO3 [itab] = C13_kpMgSiO3 [itab]; - my_rates->C13_kpAC [itab] = C13_kpAC [itab]; - my_rates->C13_kpSiO2D [itab] = C13_kpSiO2D [itab]; - my_rates->C13_kpMgO [itab] = C13_kpMgO [itab]; - my_rates->C13_kpFeS [itab] = C13_kpFeS [itab]; - itab++; + my_rates->SN0_kpSiM [itab0] = C13_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C13_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C13_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C13_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C13_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C13_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C13_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C13_kpFeS [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_C20.c b/src/clib/calc_rates_dust_C20.c index 1a277efd..632ef05a 100644 --- a/src/clib/calc_rates_dust_C20.c +++ b/src/clib/calc_rates_dust_C20.c @@ -17,95 +17,72 @@ extern int grackle_verbose; -int calc_rates_dust_C20(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_C20(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->C20_r0SiM = malloc(3 * sizeof(double)); - my_chemistry->C20_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->C20_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->C20_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->C20_r0AC = malloc(3 * sizeof(double)); - my_chemistry->C20_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->C20_r0MgO = malloc(3 * sizeof(double)); - my_chemistry->C20_r0FeS = malloc(3 * sizeof(double)); - my_chemistry->C20_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 1.00183e-01; + my_chemistry->SN0_XO [iSN] = 6.06515e-01; + my_chemistry->SN0_XMg[iSN] = 2.75968e-02; + my_chemistry->SN0_XAl[iSN] = 1.87118e-04; + my_chemistry->SN0_XSi[iSN] = 1.00051e-01; + my_chemistry->SN0_XS [iSN] = 6.02208e-02; + my_chemistry->SN0_XFe[iSN] = 3.07560e-02; - my_chemistry->C20_XC = 1.00183e-01; - my_chemistry->C20_XO = 6.06515e-01; - my_chemistry->C20_XMg = 2.75968e-02; - my_chemistry->C20_XAl = 1.87118e-04; - my_chemistry->C20_XSi = 1.00051e-01; - my_chemistry->C20_XS = 6.02208e-02; - my_chemistry->C20_XFe = 3.07560e-02; + my_chemistry->SN0_fC [iSN] = 8.74563e-02; + my_chemistry->SN0_fO [iSN] = 6.04383e-01; + my_chemistry->SN0_fMg[iSN] = 2.63753e-02; + my_chemistry->SN0_fAl[iSN] = 1.87118e-04; + my_chemistry->SN0_fSi[iSN] = 6.44592e-02; + my_chemistry->SN0_fS [iSN] = 6.02018e-02; + my_chemistry->SN0_fFe[iSN] = 2.69505e-02; - my_chemistry->C20_fC = 8.74563e-02; - my_chemistry->C20_fO = 6.04383e-01; - my_chemistry->C20_fMg = 2.63753e-02; - my_chemistry->C20_fAl = 1.87118e-04; - my_chemistry->C20_fSi = 6.44592e-02; - my_chemistry->C20_fS = 6.02018e-02; - my_chemistry->C20_fFe = 2.69505e-02; + my_chemistry->SN0_fSiM [iSN] = 3.44388e-02; + my_chemistry->SN0_fFeM [iSN] = 3.77223e-03; + my_chemistry->SN0_fMg2SiO4 [iSN] = 1.90086e-03; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.57266e-06; + my_chemistry->SN0_fAC [iSN] = 1.27270e-02; + my_chemistry->SN0_fSiO2D [iSN] = 1.65484e-03; + my_chemistry->SN0_fMgO [iSN] = 9.48713e-04; + my_chemistry->SN0_fFeS [iSN] = 5.23050e-05; + my_chemistry->SN0_fAl2O3 [iSN] = 1.31693e-29; - my_chemistry->C20_fSiM = 3.44388e-02; - my_chemistry->C20_fFeM = 3.77223e-03; - my_chemistry->C20_fMg2SiO4 = 1.90086e-03; - my_chemistry->C20_fMgSiO3 = 2.57266e-06; - my_chemistry->C20_fAC = 1.27270e-02; - my_chemistry->C20_fSiO2D = 1.65484e-03; - my_chemistry->C20_fMgO = 9.48713e-04; - my_chemistry->C20_fFeS = 5.23050e-05; - my_chemistry->C20_fAl2O3 = 1.31693e-29; + itab0 = 3 * iSN; + my_chemistry->SN0_r0SiM [itab0 + 0] = 1.24861e-05; + my_chemistry->SN0_r0FeM [itab0 + 0] = 6.67024e-06; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.41253e-06; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.01138e-06; + my_chemistry->SN0_r0AC [itab0 + 0] = 7.95099e-07; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.40285e-06; + my_chemistry->SN0_r0MgO [itab0 + 0] = 1.29303e-06; + my_chemistry->SN0_r0FeS [itab0 + 0] = 1.68897e-06; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 9.21063e-08; - my_chemistry->C20_r0SiM [0] = 1.24861e-05; - my_chemistry->C20_r0FeM [0] = 6.67024e-06; - my_chemistry->C20_r0Mg2SiO4 [0] = 1.41253e-06; - my_chemistry->C20_r0MgSiO3 [0] = 1.01138e-06; - my_chemistry->C20_r0AC [0] = 7.95099e-07; - my_chemistry->C20_r0SiO2D [0] = 1.40285e-06; - my_chemistry->C20_r0MgO [0] = 1.29303e-06; - my_chemistry->C20_r0FeS [0] = 1.68897e-06; - my_chemistry->C20_r0Al2O3 [0] = 9.21063e-08; + my_chemistry->SN0_r0SiM [itab0 + 1] = 2.86508e-10; + my_chemistry->SN0_r0FeM [itab0 + 1] = 7.50596e-11; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 4.77566e-12; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.31688e-12; + my_chemistry->SN0_r0AC [itab0 + 1] = 2.51133e-12; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 3.98828e-12; + my_chemistry->SN0_r0MgO [itab0 + 1] = 1.06240e-11; + my_chemistry->SN0_r0FeS [itab0 + 1] = 3.16618e-12; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 9.03508e-15; - my_chemistry->C20_r0SiM [1] = 2.86508e-10; - my_chemistry->C20_r0FeM [1] = 7.50596e-11; - my_chemistry->C20_r0Mg2SiO4 [1] = 4.77566e-12; - my_chemistry->C20_r0MgSiO3 [1] = 1.31688e-12; - my_chemistry->C20_r0AC [1] = 2.51133e-12; - my_chemistry->C20_r0SiO2D [1] = 3.98828e-12; - my_chemistry->C20_r0MgO [1] = 1.06240e-11; - my_chemistry->C20_r0FeS [1] = 3.16618e-12; - my_chemistry->C20_r0Al2O3 [1] = 9.03508e-15; - - my_chemistry->C20_r0SiM [2] = 1.01028e-14; - my_chemistry->C20_r0FeM [2] = 1.22752e-15; - my_chemistry->C20_r0Mg2SiO4 [2] = 3.08016e-17; - my_chemistry->C20_r0MgSiO3 [2] = 2.89696e-18; - my_chemistry->C20_r0AC [2] = 4.21640e-17; - my_chemistry->C20_r0SiO2D [2] = 1.93974e-17; - my_chemistry->C20_r0MgO [2] = 1.57687e-16; - my_chemistry->C20_r0FeS [2] = 6.72598e-18; - my_chemistry->C20_r0Al2O3 [2] = 9.36936e-22; + my_chemistry->SN0_r0SiM [itab0 + 2] = 1.01028e-14; + my_chemistry->SN0_r0FeM [itab0 + 2] = 1.22752e-15; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 3.08016e-17; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.89696e-18; + my_chemistry->SN0_r0AC [itab0 + 2] = 4.21640e-17; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 1.93974e-17; + my_chemistry->SN0_r0MgO [itab0 + 2] = 1.57687e-16; + my_chemistry->SN0_r0FeS [itab0 + 2] = 6.72598e-18; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 9.36936e-22; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->C20_kpSiM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpMgO = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpFeS = malloc(NTd * Nmom * sizeof(double)); - my_rates->C20_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double C20_kpSiM[] = { 1.53894e-01, 1.90916e-06, 4.34900e-11, 1.52207e-15, 1.93844e-01, 2.40648e-06, 5.48634e-11, 1.92178e-15, @@ -440,19 +417,21 @@ int calc_rates_dust_C20(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 1.67535e-06, 1.64342e-13, 1.70422e-20 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->C20_kpSiM [itab] = C20_kpSiM [itab]; - my_rates->C20_kpFeM [itab] = C20_kpFeM [itab]; - my_rates->C20_kpMg2SiO4 [itab] = C20_kpMg2SiO4 [itab]; - my_rates->C20_kpMgSiO3 [itab] = C20_kpMgSiO3 [itab]; - my_rates->C20_kpAC [itab] = C20_kpAC [itab]; - my_rates->C20_kpSiO2D [itab] = C20_kpSiO2D [itab]; - my_rates->C20_kpMgO [itab] = C20_kpMgO [itab]; - my_rates->C20_kpFeS [itab] = C20_kpFeS [itab]; - my_rates->C20_kpAl2O3 [itab] = C20_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpSiM [itab0] = C20_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C20_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C20_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C20_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C20_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C20_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C20_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C20_kpFeS [itab]; + my_rates->SN0_kpAl2O3 [itab0] = C20_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_C25.c b/src/clib/calc_rates_dust_C25.c index 4226e27c..0b0919df 100644 --- a/src/clib/calc_rates_dust_C25.c +++ b/src/clib/calc_rates_dust_C25.c @@ -17,95 +17,72 @@ extern int grackle_verbose; -int calc_rates_dust_C25(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_C25(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->C25_r0SiM = malloc(3 * sizeof(double)); - my_chemistry->C25_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->C25_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->C25_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->C25_r0AC = malloc(3 * sizeof(double)); - my_chemistry->C25_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->C25_r0MgO = malloc(3 * sizeof(double)); - my_chemistry->C25_r0FeS = malloc(3 * sizeof(double)); - my_chemistry->C25_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 1.75488e-01; + my_chemistry->SN0_XO [iSN] = 5.69674e-01; + my_chemistry->SN0_XMg[iSN] = 3.12340e-02; + my_chemistry->SN0_XAl[iSN] = 2.98415e-04; + my_chemistry->SN0_XSi[iSN] = 8.33205e-02; + my_chemistry->SN0_XS [iSN] = 4.73930e-02; + my_chemistry->SN0_XFe[iSN] = 1.98197e-02; - my_chemistry->C25_XC = 1.75488e-01; - my_chemistry->C25_XO = 5.69674e-01; - my_chemistry->C25_XMg = 3.12340e-02; - my_chemistry->C25_XAl = 2.98415e-04; - my_chemistry->C25_XSi = 8.33205e-02; - my_chemistry->C25_XS = 4.73930e-02; - my_chemistry->C25_XFe = 1.98197e-02; + my_chemistry->SN0_fC [iSN] = 1.34092e-01; + my_chemistry->SN0_fO [iSN] = 5.53726e-01; + my_chemistry->SN0_fMg[iSN] = 2.48100e-02; + my_chemistry->SN0_fAl[iSN] = 2.98415e-04; + my_chemistry->SN0_fSi[iSN] = 3.47760e-02; + my_chemistry->SN0_fS [iSN] = 4.72556e-02; + my_chemistry->SN0_fFe[iSN] = 1.46955e-02; - my_chemistry->C25_fC = 1.34092e-01; - my_chemistry->C25_fO = 5.53726e-01; - my_chemistry->C25_fMg = 2.48100e-02; - my_chemistry->C25_fAl = 2.98415e-04; - my_chemistry->C25_fSi = 3.47760e-02; - my_chemistry->C25_fS = 4.72556e-02; - my_chemistry->C25_fFe = 1.46955e-02; + my_chemistry->SN0_fSiM [iSN] = 3.83373e-02; + my_chemistry->SN0_fFeM [iSN] = 4.88366e-03; + my_chemistry->SN0_fMg2SiO4 [iSN] = 1.68068e-02; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.49736e-05; + my_chemistry->SN0_fAC [iSN] = 4.13961e-02; + my_chemistry->SN0_fSiO2D [iSN] = 1.46546e-02; + my_chemistry->SN0_fMgO [iSN] = 1.09289e-03; + my_chemistry->SN0_fFeS [iSN] = 3.77935e-04; + my_chemistry->SN0_fAl2O3 [iSN] = 1.65550e-31; - my_chemistry->C25_fSiM = 3.83373e-02; - my_chemistry->C25_fFeM = 4.88366e-03; - my_chemistry->C25_fMg2SiO4 = 1.68068e-02; - my_chemistry->C25_fMgSiO3 = 2.49736e-05; - my_chemistry->C25_fAC = 4.13961e-02; - my_chemistry->C25_fSiO2D = 1.46546e-02; - my_chemistry->C25_fMgO = 1.09289e-03; - my_chemistry->C25_fFeS = 3.77935e-04; - my_chemistry->C25_fAl2O3 = 1.65550e-31; + itab0 = 3 * iSN; + my_chemistry->SN0_r0SiM [itab0 + 0] = 1.72153e-05; + my_chemistry->SN0_r0FeM [itab0 + 0] = 1.96666e-05; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 2.33213e-06; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.55439e-06; + my_chemistry->SN0_r0AC [itab0 + 0] = 7.93494e-07; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 2.56804e-06; + my_chemistry->SN0_r0MgO [itab0 + 0] = 3.58420e-06; + my_chemistry->SN0_r0FeS [itab0 + 0] = 9.61035e-07; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 1.99526e-08; - my_chemistry->C25_r0SiM [0] = 1.72153e-05; - my_chemistry->C25_r0FeM [0] = 1.96666e-05; - my_chemistry->C25_r0Mg2SiO4 [0] = 2.33213e-06; - my_chemistry->C25_r0MgSiO3 [0] = 1.55439e-06; - my_chemistry->C25_r0AC [0] = 7.93494e-07; - my_chemistry->C25_r0SiO2D [0] = 2.56804e-06; - my_chemistry->C25_r0MgO [0] = 3.58420e-06; - my_chemistry->C25_r0FeS [0] = 9.61035e-07; - my_chemistry->C25_r0Al2O3 [0] = 1.99526e-08; + my_chemistry->SN0_r0SiM [itab0 + 1] = 6.33208e-10; + my_chemistry->SN0_r0FeM [itab0 + 1] = 5.88305e-10; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 2.48648e-11; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 4.30058e-12; + my_chemistry->SN0_r0AC [itab0 + 1] = 3.53402e-12; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 4.82971e-11; + my_chemistry->SN0_r0MgO [itab0 + 1] = 3.09713e-11; + my_chemistry->SN0_r0FeS [itab0 + 1] = 2.46507e-12; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 3.98107e-16; - my_chemistry->C25_r0SiM [1] = 6.33208e-10; - my_chemistry->C25_r0FeM [1] = 5.88305e-10; - my_chemistry->C25_r0Mg2SiO4 [1] = 2.48648e-11; - my_chemistry->C25_r0MgSiO3 [1] = 4.30058e-12; - my_chemistry->C25_r0AC [1] = 3.53402e-12; - my_chemistry->C25_r0SiO2D [1] = 4.82971e-11; - my_chemistry->C25_r0MgO [1] = 3.09713e-11; - my_chemistry->C25_r0FeS [1] = 2.46507e-12; - my_chemistry->C25_r0Al2O3 [1] = 3.98107e-16; - - my_chemistry->C25_r0SiM [2] = 4.04318e-14; - my_chemistry->C25_r0FeM [2] = 2.42323e-14; - my_chemistry->C25_r0Mg2SiO4 [2] = 4.29427e-16; - my_chemistry->C25_r0MgSiO3 [2] = 1.92568e-17; - my_chemistry->C25_r0AC [2] = 1.04050e-16; - my_chemistry->C25_r0SiO2D [2] = 2.53766e-15; - my_chemistry->C25_r0MgO [2] = 4.03929e-16; - my_chemistry->C25_r0FeS [2] = 1.42549e-17; - my_chemistry->C25_r0Al2O3 [2] = 7.94328e-24; + my_chemistry->SN0_r0SiM [itab0 + 2] = 4.04318e-14; + my_chemistry->SN0_r0FeM [itab0 + 2] = 2.42323e-14; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 4.29427e-16; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.92568e-17; + my_chemistry->SN0_r0AC [itab0 + 2] = 1.04050e-16; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 2.53766e-15; + my_chemistry->SN0_r0MgO [itab0 + 2] = 4.03929e-16; + my_chemistry->SN0_r0FeS [itab0 + 2] = 1.42549e-17; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.94328e-24; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->C25_kpSiM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpMgO = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpFeS = malloc(NTd * Nmom * sizeof(double)); - my_rates->C25_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double C25_kpSiM[] = { 1.53307e-01, 2.58151e-06, 8.97185e-11, 5.13410e-15, 1.93187e-01, 3.26103e-06, 1.14053e-10, 6.60852e-15, @@ -440,19 +417,21 @@ int calc_rates_dust_C25(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 3.62924e-07, 7.24128e-15, 1.44483e-22 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->C25_kpSiM [itab] = C25_kpSiM [itab]; - my_rates->C25_kpFeM [itab] = C25_kpFeM [itab]; - my_rates->C25_kpMg2SiO4 [itab] = C25_kpMg2SiO4 [itab]; - my_rates->C25_kpMgSiO3 [itab] = C25_kpMgSiO3 [itab]; - my_rates->C25_kpAC [itab] = C25_kpAC [itab]; - my_rates->C25_kpSiO2D [itab] = C25_kpSiO2D [itab]; - my_rates->C25_kpMgO [itab] = C25_kpMgO [itab]; - my_rates->C25_kpFeS [itab] = C25_kpFeS [itab]; - my_rates->C25_kpAl2O3 [itab] = C25_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpSiM [itab0] = C25_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C25_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C25_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C25_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C25_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C25_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C25_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C25_kpFeS [itab]; + my_rates->SN0_kpAl2O3 [itab0] = C25_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_C30.c b/src/clib/calc_rates_dust_C30.c index dba58d36..52c3213d 100644 --- a/src/clib/calc_rates_dust_C30.c +++ b/src/clib/calc_rates_dust_C30.c @@ -17,95 +17,72 @@ extern int grackle_verbose; -int calc_rates_dust_C30(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_C30(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->C30_r0SiM = malloc(3 * sizeof(double)); - my_chemistry->C30_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->C30_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->C30_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->C30_r0AC = malloc(3 * sizeof(double)); - my_chemistry->C30_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->C30_r0MgO = malloc(3 * sizeof(double)); - my_chemistry->C30_r0FeS = malloc(3 * sizeof(double)); - my_chemistry->C30_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 4.99965e-02; + my_chemistry->SN0_XO [iSN] = 7.32832e-01; + my_chemistry->SN0_XMg[iSN] = 3.87430e-02; + my_chemistry->SN0_XAl[iSN] = 8.61678e-04; + my_chemistry->SN0_XSi[iSN] = 7.18810e-02; + my_chemistry->SN0_XS [iSN] = 3.70455e-02; + my_chemistry->SN0_XFe[iSN] = 1.45822e-02; - my_chemistry->C30_XC = 4.99965e-02; - my_chemistry->C30_XO = 7.32832e-01; - my_chemistry->C30_XMg = 3.87430e-02; - my_chemistry->C30_XAl = 8.61678e-04; - my_chemistry->C30_XSi = 7.18810e-02; - my_chemistry->C30_XS = 3.70455e-02; - my_chemistry->C30_XFe = 1.45822e-02; + my_chemistry->SN0_fC [iSN] = 4.93773e-02; + my_chemistry->SN0_fO [iSN] = 7.29130e-01; + my_chemistry->SN0_fMg[iSN] = 3.76731e-02; + my_chemistry->SN0_fAl[iSN] = 8.61678e-04; + my_chemistry->SN0_fSi[iSN] = 4.01269e-02; + my_chemistry->SN0_fS [iSN] = 3.68812e-02; + my_chemistry->SN0_fFe[iSN] = 1.23641e-02; - my_chemistry->C30_fC = 4.93773e-02; - my_chemistry->C30_fO = 7.29130e-01; - my_chemistry->C30_fMg = 3.76731e-02; - my_chemistry->C30_fAl = 8.61678e-04; - my_chemistry->C30_fSi = 4.01269e-02; - my_chemistry->C30_fS = 3.68812e-02; - my_chemistry->C30_fFe = 1.23641e-02; + my_chemistry->SN0_fSiM [iSN] = 2.91389e-02; + my_chemistry->SN0_fFeM [iSN] = 1.93065e-03; + my_chemistry->SN0_fMg2SiO4 [iSN] = 7.73041e-04; + my_chemistry->SN0_fMgSiO3 [iSN] = 4.17376e-06; + my_chemistry->SN0_fAC [iSN] = 6.19235e-04; + my_chemistry->SN0_fSiO2D [iSN] = 5.27016e-03; + my_chemistry->SN0_fMgO [iSN] = 1.33978e-03; + my_chemistry->SN0_fFeS [iSN] = 4.51744e-04; + my_chemistry->SN0_fAl2O3 [iSN] = 5.79251e-12; - my_chemistry->C30_fSiM = 2.91389e-02; - my_chemistry->C30_fFeM = 1.93065e-03; - my_chemistry->C30_fMg2SiO4 = 7.73041e-04; - my_chemistry->C30_fMgSiO3 = 4.17376e-06; - my_chemistry->C30_fAC = 6.19235e-04; - my_chemistry->C30_fSiO2D = 5.27016e-03; - my_chemistry->C30_fMgO = 1.33978e-03; - my_chemistry->C30_fFeS = 4.51744e-04; - my_chemistry->C30_fAl2O3 = 5.79251e-12; + itab0 = 3 * iSN; + my_chemistry->SN0_r0SiM [itab0 + 0] = 2.56305e-05; + my_chemistry->SN0_r0FeM [itab0 + 0] = 2.05800e-05; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 4.70227e-07; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.02156e-06; + my_chemistry->SN0_r0AC [itab0 + 0] = 1.17005e-06; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.62875e-06; + my_chemistry->SN0_r0MgO [itab0 + 0] = 2.32229e-06; + my_chemistry->SN0_r0FeS [itab0 + 0] = 1.69769e-06; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 7.63588e-08; - my_chemistry->C30_r0SiM [0] = 2.56305e-05; - my_chemistry->C30_r0FeM [0] = 2.05800e-05; - my_chemistry->C30_r0Mg2SiO4 [0] = 4.70227e-07; - my_chemistry->C30_r0MgSiO3 [0] = 1.02156e-06; - my_chemistry->C30_r0AC [0] = 1.17005e-06; - my_chemistry->C30_r0SiO2D [0] = 1.62875e-06; - my_chemistry->C30_r0MgO [0] = 2.32229e-06; - my_chemistry->C30_r0FeS [0] = 1.69769e-06; - my_chemistry->C30_r0Al2O3 [0] = 7.63588e-08; + my_chemistry->SN0_r0SiM [itab0 + 1] = 1.02092e-09; + my_chemistry->SN0_r0FeM [itab0 + 1] = 5.92424e-10; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 6.29420e-13; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.31765e-12; + my_chemistry->SN0_r0AC [itab0 + 1] = 2.37154e-12; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.12314e-11; + my_chemistry->SN0_r0MgO [itab0 + 1] = 1.39783e-11; + my_chemistry->SN0_r0FeS [itab0 + 1] = 6.40794e-12; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 8.88224e-15; - my_chemistry->C30_r0SiM [1] = 1.02092e-09; - my_chemistry->C30_r0FeM [1] = 5.92424e-10; - my_chemistry->C30_r0Mg2SiO4 [1] = 6.29420e-13; - my_chemistry->C30_r0MgSiO3 [1] = 1.31765e-12; - my_chemistry->C30_r0AC [1] = 2.37154e-12; - my_chemistry->C30_r0SiO2D [1] = 1.12314e-11; - my_chemistry->C30_r0MgO [1] = 1.39783e-11; - my_chemistry->C30_r0FeS [1] = 6.40794e-12; - my_chemistry->C30_r0Al2O3 [1] = 8.88224e-15; - - my_chemistry->C30_r0SiM [2] = 5.78476e-14; - my_chemistry->C30_r0FeM [2] = 2.26690e-14; - my_chemistry->C30_r0Mg2SiO4 [2] = 1.71079e-18; - my_chemistry->C30_r0MgSiO3 [2] = 2.63083e-18; - my_chemistry->C30_r0AC [2] = 7.59875e-18; - my_chemistry->C30_r0SiO2D [2] = 1.91031e-16; - my_chemistry->C30_r0MgO [2] = 1.49800e-16; - my_chemistry->C30_r0FeS [2] = 4.40126e-17; - my_chemistry->C30_r0Al2O3 [2] = 1.42247e-21; + my_chemistry->SN0_r0SiM [itab0 + 2] = 5.78476e-14; + my_chemistry->SN0_r0FeM [itab0 + 2] = 2.26690e-14; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 1.71079e-18; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.63083e-18; + my_chemistry->SN0_r0AC [itab0 + 2] = 7.59875e-18; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 1.91031e-16; + my_chemistry->SN0_r0MgO [itab0 + 2] = 1.49800e-16; + my_chemistry->SN0_r0FeS [itab0 + 2] = 4.40126e-17; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 1.42247e-21; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->C30_kpSiM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpMgO = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpFeS = malloc(NTd * Nmom * sizeof(double)); - my_rates->C30_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double C30_kpSiM[] = { 1.52613e-01, 3.87036e-06, 1.51475e-10, 8.34686e-15, 1.92410e-01, 4.88554e-06, 1.91604e-10, 1.05937e-14, @@ -440,19 +417,21 @@ int calc_rates_dust_C30(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 1.38891e-06, 1.61561e-13, 2.58738e-20 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->C30_kpSiM [itab] = C30_kpSiM [itab]; - my_rates->C30_kpFeM [itab] = C30_kpFeM [itab]; - my_rates->C30_kpMg2SiO4 [itab] = C30_kpMg2SiO4 [itab]; - my_rates->C30_kpMgSiO3 [itab] = C30_kpMgSiO3 [itab]; - my_rates->C30_kpAC [itab] = C30_kpAC [itab]; - my_rates->C30_kpSiO2D [itab] = C30_kpSiO2D [itab]; - my_rates->C30_kpMgO [itab] = C30_kpMgO [itab]; - my_rates->C30_kpFeS [itab] = C30_kpFeS [itab]; - my_rates->C30_kpAl2O3 [itab] = C30_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpSiM [itab0] = C30_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C30_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C30_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C30_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C30_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C30_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C30_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C30_kpFeS [itab]; + my_rates->SN0_kpAl2O3 [itab0] = C30_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_F13.c b/src/clib/calc_rates_dust_F13.c index f1f3b093..58262659 100644 --- a/src/clib/calc_rates_dust_F13.c +++ b/src/clib/calc_rates_dust_F13.c @@ -17,83 +17,64 @@ extern int grackle_verbose; -int calc_rates_dust_F13(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_F13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->F13_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->F13_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->F13_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->F13_r0Fe3O4 = malloc(3 * sizeof(double)); - my_chemistry->F13_r0AC = malloc(3 * sizeof(double)); - my_chemistry->F13_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->F13_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 6.69235e-01; + my_chemistry->SN0_XO [iSN] = 3.30556e-01; + my_chemistry->SN0_XMg[iSN] = 1.86824e-04; + my_chemistry->SN0_XAl[iSN] = 1.97017e-07; + my_chemistry->SN0_XSi[iSN] = 1.30184e-05; + my_chemistry->SN0_XS [iSN] = 0.00000e+00; + my_chemistry->SN0_XFe[iSN] = 8.90341e-06; - my_chemistry->F13_XC = 6.69235e-01; - my_chemistry->F13_XO = 3.30556e-01; - my_chemistry->F13_XMg = 1.86824e-04; - my_chemistry->F13_XAl = 1.97017e-07; - my_chemistry->F13_XSi = 1.30184e-05; - my_chemistry->F13_XS = 0.00000e+00; - my_chemistry->F13_XFe = 8.90341e-06; + my_chemistry->SN0_fC [iSN] = 4.93693e-01; + my_chemistry->SN0_fO [iSN] = 3.30556e-01; + my_chemistry->SN0_fMg[iSN] = 1.86824e-04; + my_chemistry->SN0_fAl[iSN] = 1.97017e-07; + my_chemistry->SN0_fSi[iSN] = 1.30184e-05; + my_chemistry->SN0_fS [iSN] = 0.00000e+00; + my_chemistry->SN0_fFe[iSN] = 8.90341e-06; - my_chemistry->F13_fC = 4.93693e-01; - my_chemistry->F13_fO = 3.30556e-01; - my_chemistry->F13_fMg = 1.86824e-04; - my_chemistry->F13_fAl = 1.97017e-07; - my_chemistry->F13_fSi = 1.30184e-05; - my_chemistry->F13_fS = 0.00000e+00; - my_chemistry->F13_fFe = 8.90341e-06; + my_chemistry->SN0_fFeM [iSN] = 6.31648e-26; + my_chemistry->SN0_fMg2SiO4 [iSN] = 2.06081e-16; + my_chemistry->SN0_fMgSiO3 [iSN] = 3.19262e-15; + my_chemistry->SN0_fFe3O4 [iSN] = 4.37192e-15; + my_chemistry->SN0_fAC [iSN] = 1.75542e-01; + my_chemistry->SN0_fSiO2D [iSN] = 1.92019e-16; + my_chemistry->SN0_fAl2O3 [iSN] = 6.23283e-17; - my_chemistry->F13_fFeM = 6.31648e-26; - my_chemistry->F13_fMg2SiO4 = 2.06081e-16; - my_chemistry->F13_fMgSiO3 = 3.19262e-15; - my_chemistry->F13_fFe3O4 = 4.37192e-15; - my_chemistry->F13_fAC = 1.75542e-01; - my_chemistry->F13_fSiO2D = 1.92019e-16; - my_chemistry->F13_fAl2O3 = 6.23283e-17; + itab0 = 3 * iSN; + my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02937e-08; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03307e-08; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 4.03157e-08; + my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 4.03312e-08; + my_chemistry->SN0_r0AC [itab0 + 0] = 6.60867e-06; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->F13_r0FeM [0] = 4.02937e-08; - my_chemistry->F13_r0Mg2SiO4 [0] = 4.03307e-08; - my_chemistry->F13_r0MgSiO3 [0] = 4.03157e-08; - my_chemistry->F13_r0Fe3O4 [0] = 4.03312e-08; - my_chemistry->F13_r0AC [0] = 6.60867e-06; - my_chemistry->F13_r0SiO2D [0] = 4.03146e-08; - my_chemistry->F13_r0Al2O3 [0] = 4.03146e-08; + my_chemistry->SN0_r0FeM [itab0 + 1] = 1.67044e-15; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67330e-15; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.67182e-15; + my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 1.67336e-15; + my_chemistry->SN0_r0AC [itab0 + 1] = 5.49310e-11; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - my_chemistry->F13_r0FeM [1] = 1.67044e-15; - my_chemistry->F13_r0Mg2SiO4 [1] = 1.67330e-15; - my_chemistry->F13_r0MgSiO3 [1] = 1.67182e-15; - my_chemistry->F13_r0Fe3O4 [1] = 1.67336e-15; - my_chemistry->F13_r0AC [1] = 5.49310e-11; - my_chemistry->F13_r0SiO2D [1] = 1.67171e-15; - my_chemistry->F13_r0Al2O3 [1] = 1.67171e-15; - - my_chemistry->F13_r0FeM [2] = 7.11477e-23; - my_chemistry->F13_r0Mg2SiO4 [2] = 7.13316e-23; - my_chemistry->F13_r0MgSiO3 [2] = 7.12190e-23; - my_chemistry->F13_r0Fe3O4 [2] = 7.13357e-23; - my_chemistry->F13_r0AC [2] = 5.25955e-16; - my_chemistry->F13_r0SiO2D [2] = 7.12105e-23; - my_chemistry->F13_r0Al2O3 [2] = 7.12106e-23; + my_chemistry->SN0_r0FeM [itab0 + 2] = 7.11477e-23; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13316e-23; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 7.12190e-23; + my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 7.13357e-23; + my_chemistry->SN0_r0AC [itab0 + 2] = 5.25955e-16; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->F13_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->F13_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F13_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F13_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F13_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->F13_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->F13_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double F13_kpFeM[] = { 1.23621e-05, 4.98941e-13, 2.07173e-20, 8.83710e-28, 2.19539e-05, 8.86065e-13, 3.67916e-20, 1.56937e-27, @@ -354,17 +335,19 @@ int calc_rates_dust_F13(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->F13_kpFeM [itab] = F13_kpFeM [itab]; - my_rates->F13_kpMg2SiO4 [itab] = F13_kpMg2SiO4 [itab]; - my_rates->F13_kpMgSiO3 [itab] = F13_kpMgSiO3 [itab]; - my_rates->F13_kpFe3O4 [itab] = F13_kpFe3O4 [itab]; - my_rates->F13_kpAC [itab] = F13_kpAC [itab]; - my_rates->F13_kpSiO2D [itab] = F13_kpSiO2D [itab]; - my_rates->F13_kpAl2O3 [itab] = F13_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpFeM [itab0] = F13_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F13_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F13_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F13_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F13_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F13_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F13_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_F15.c b/src/clib/calc_rates_dust_F15.c index 0be2a3f2..020876fe 100644 --- a/src/clib/calc_rates_dust_F15.c +++ b/src/clib/calc_rates_dust_F15.c @@ -17,83 +17,64 @@ extern int grackle_verbose; -int calc_rates_dust_F15(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_F15(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->F15_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->F15_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->F15_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->F15_r0Fe3O4 = malloc(3 * sizeof(double)); - my_chemistry->F15_r0AC = malloc(3 * sizeof(double)); - my_chemistry->F15_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->F15_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 6.46299e-01; + my_chemistry->SN0_XO [iSN] = 3.53548e-01; + my_chemistry->SN0_XMg[iSN] = 1.29204e-04; + my_chemistry->SN0_XAl[iSN] = 2.22729e-07; + my_chemistry->SN0_XSi[iSN] = 1.32242e-05; + my_chemistry->SN0_XS [iSN] = 0.00000e+00; + my_chemistry->SN0_XFe[iSN] = 9.66658e-06; - my_chemistry->F15_XC = 6.46299e-01; - my_chemistry->F15_XO = 3.53548e-01; - my_chemistry->F15_XMg = 1.29204e-04; - my_chemistry->F15_XAl = 2.22729e-07; - my_chemistry->F15_XSi = 1.32242e-05; - my_chemistry->F15_XS = 0.00000e+00; - my_chemistry->F15_XFe = 9.66658e-06; + my_chemistry->SN0_fC [iSN] = 4.57071e-01; + my_chemistry->SN0_fO [iSN] = 3.53548e-01; + my_chemistry->SN0_fMg[iSN] = 1.29204e-04; + my_chemistry->SN0_fAl[iSN] = 2.22729e-07; + my_chemistry->SN0_fSi[iSN] = 1.32242e-05; + my_chemistry->SN0_fS [iSN] = 0.00000e+00; + my_chemistry->SN0_fFe[iSN] = 9.66658e-06; - my_chemistry->F15_fC = 4.57071e-01; - my_chemistry->F15_fO = 3.53548e-01; - my_chemistry->F15_fMg = 1.29204e-04; - my_chemistry->F15_fAl = 2.22729e-07; - my_chemistry->F15_fSi = 1.32242e-05; - my_chemistry->F15_fS = 0.00000e+00; - my_chemistry->F15_fFe = 9.66658e-06; + my_chemistry->SN0_fFeM [iSN] = 1.53361e-25; + my_chemistry->SN0_fMg2SiO4 [iSN] = 1.56864e-15; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.13810e-14; + my_chemistry->SN0_fFe3O4 [iSN] = 1.22287e-14; + my_chemistry->SN0_fAC [iSN] = 1.89229e-01; + my_chemistry->SN0_fSiO2D [iSN] = 1.47463e-15; + my_chemistry->SN0_fAl2O3 [iSN] = 2.15191e-16; - my_chemistry->F15_fFeM = 1.53361e-25; - my_chemistry->F15_fMg2SiO4 = 1.56864e-15; - my_chemistry->F15_fMgSiO3 = 2.13810e-14; - my_chemistry->F15_fFe3O4 = 1.22287e-14; - my_chemistry->F15_fAC = 1.89229e-01; - my_chemistry->F15_fSiO2D = 1.47463e-15; - my_chemistry->F15_fAl2O3 = 2.15191e-16; + itab0 = 3 * iSN; + my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02634e-08; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03318e-08; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 4.03159e-08; + my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 4.03301e-08; + my_chemistry->SN0_r0AC [itab0 + 0] = 1.14540e-05; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->F15_r0FeM [0] = 4.02634e-08; - my_chemistry->F15_r0Mg2SiO4 [0] = 4.03318e-08; - my_chemistry->F15_r0MgSiO3 [0] = 4.03159e-08; - my_chemistry->F15_r0Fe3O4 [0] = 4.03301e-08; - my_chemistry->F15_r0AC [0] = 1.14540e-05; - my_chemistry->F15_r0SiO2D [0] = 4.03146e-08; - my_chemistry->F15_r0Al2O3 [0] = 4.03146e-08; + my_chemistry->SN0_r0FeM [itab0 + 1] = 1.66860e-15; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67341e-15; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.67184e-15; + my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 1.67324e-15; + my_chemistry->SN0_r0AC [itab0 + 1] = 1.60512e-10; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - my_chemistry->F15_r0FeM [1] = 1.66860e-15; - my_chemistry->F15_r0Mg2SiO4 [1] = 1.67341e-15; - my_chemistry->F15_r0MgSiO3 [1] = 1.67184e-15; - my_chemistry->F15_r0Fe3O4 [1] = 1.67324e-15; - my_chemistry->F15_r0AC [1] = 1.60512e-10; - my_chemistry->F15_r0SiO2D [1] = 1.67171e-15; - my_chemistry->F15_r0Al2O3 [1] = 1.67171e-15; - - my_chemistry->F15_r0FeM [2] = 7.10566e-23; - my_chemistry->F15_r0Mg2SiO4 [2] = 7.13397e-23; - my_chemistry->F15_r0MgSiO3 [2] = 7.12201e-23; - my_chemistry->F15_r0Fe3O4 [2] = 7.13269e-23; - my_chemistry->F15_r0AC [2] = 2.55303e-15; - my_chemistry->F15_r0SiO2D [2] = 7.12105e-23; - my_chemistry->F15_r0Al2O3 [2] = 7.12106e-23; + my_chemistry->SN0_r0FeM [itab0 + 2] = 7.10566e-23; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13397e-23; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 7.12201e-23; + my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 7.13269e-23; + my_chemistry->SN0_r0AC [itab0 + 2] = 2.55303e-15; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->F15_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->F15_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F15_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F15_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F15_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->F15_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->F15_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double F15_kpFeM[] = { 1.23614e-05, 4.98551e-13, 2.06942e-20, 8.82572e-28, 2.19525e-05, 8.85374e-13, 3.67505e-20, 1.56735e-27, @@ -354,17 +335,19 @@ int calc_rates_dust_F15(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->F15_kpFeM [itab] = F15_kpFeM [itab]; - my_rates->F15_kpMg2SiO4 [itab] = F15_kpMg2SiO4 [itab]; - my_rates->F15_kpMgSiO3 [itab] = F15_kpMgSiO3 [itab]; - my_rates->F15_kpFe3O4 [itab] = F15_kpFe3O4 [itab]; - my_rates->F15_kpAC [itab] = F15_kpAC [itab]; - my_rates->F15_kpSiO2D [itab] = F15_kpSiO2D [itab]; - my_rates->F15_kpAl2O3 [itab] = F15_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpFeM [itab0] = F15_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F15_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F15_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F15_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F15_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F15_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F15_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_F50.c b/src/clib/calc_rates_dust_F50.c index 0be3efbf..3a789044 100644 --- a/src/clib/calc_rates_dust_F50.c +++ b/src/clib/calc_rates_dust_F50.c @@ -17,83 +17,64 @@ extern int grackle_verbose; -int calc_rates_dust_F50(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_F50(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->F50_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->F50_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->F50_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->F50_r0Fe3O4 = malloc(3 * sizeof(double)); - my_chemistry->F50_r0AC = malloc(3 * sizeof(double)); - my_chemistry->F50_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->F50_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 2.79167e-01; + my_chemistry->SN0_XO [iSN] = 7.20575e-01; + my_chemistry->SN0_XMg[iSN] = 2.49794e-04; + my_chemistry->SN0_XAl[iSN] = 1.66468e-08; + my_chemistry->SN0_XSi[iSN] = 4.01099e-06; + my_chemistry->SN0_XS [iSN] = 0.00000e+00; + my_chemistry->SN0_XFe[iSN] = 4.15804e-06; - my_chemistry->F50_XC = 2.79167e-01; - my_chemistry->F50_XO = 7.20575e-01; - my_chemistry->F50_XMg = 2.49794e-04; - my_chemistry->F50_XAl = 1.66468e-08; - my_chemistry->F50_XSi = 4.01099e-06; - my_chemistry->F50_XS = 0.00000e+00; - my_chemistry->F50_XFe = 4.15804e-06; + my_chemistry->SN0_fC [iSN] = 2.79057e-01; + my_chemistry->SN0_fO [iSN] = 7.20575e-01; + my_chemistry->SN0_fMg[iSN] = 2.49793e-04; + my_chemistry->SN0_fAl[iSN] = 1.66468e-08; + my_chemistry->SN0_fSi[iSN] = 4.01058e-06; + my_chemistry->SN0_fS [iSN] = 0.00000e+00; + my_chemistry->SN0_fFe[iSN] = 4.15804e-06; - my_chemistry->F50_fC = 2.79057e-01; - my_chemistry->F50_fO = 7.20575e-01; - my_chemistry->F50_fMg = 2.49793e-04; - my_chemistry->F50_fAl = 1.66468e-08; - my_chemistry->F50_fSi = 4.01058e-06; - my_chemistry->F50_fS = 0.00000e+00; - my_chemistry->F50_fFe = 4.15804e-06; + my_chemistry->SN0_fFeM [iSN] = 2.33171e-24; + my_chemistry->SN0_fMg2SiO4 [iSN] = 2.62486e-10; + my_chemistry->SN0_fMgSiO3 [iSN] = 1.21446e-09; + my_chemistry->SN0_fFe3O4 [iSN] = 2.41799e-13; + my_chemistry->SN0_fAC [iSN] = 1.09849e-04; + my_chemistry->SN0_fSiO2D [iSN] = 3.41863e-11; + my_chemistry->SN0_fAl2O3 [iSN] = 2.53950e-17; - my_chemistry->F50_fFeM = 2.33171e-24; - my_chemistry->F50_fMg2SiO4 = 2.62486e-10; - my_chemistry->F50_fMgSiO3 = 1.21446e-09; - my_chemistry->F50_fFe3O4 = 2.41799e-13; - my_chemistry->F50_fAC = 1.09849e-04; - my_chemistry->F50_fSiO2D = 3.41863e-11; - my_chemistry->F50_fAl2O3 = 2.53950e-17; + itab0 = 3 * iSN; + my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02891e-08; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.68491e-07; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.33003e-07; + my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 5.89806e-08; + my_chemistry->SN0_r0AC [itab0 + 0] = 6.81790e-07; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 9.81613e-08; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->F50_r0FeM [0] = 4.02891e-08; - my_chemistry->F50_r0Mg2SiO4 [0] = 1.68491e-07; - my_chemistry->F50_r0MgSiO3 [0] = 1.33003e-07; - my_chemistry->F50_r0Fe3O4 [0] = 5.89806e-08; - my_chemistry->F50_r0AC [0] = 6.81790e-07; - my_chemistry->F50_r0SiO2D [0] = 9.81613e-08; - my_chemistry->F50_r0Al2O3 [0] = 4.03146e-08; + my_chemistry->SN0_r0FeM [itab0 + 1] = 1.67016e-15; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 3.02634e-14; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.84568e-14; + my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 3.51732e-15; + my_chemistry->SN0_r0AC [itab0 + 1] = 6.53175e-13; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 9.72845e-15; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67172e-15; - my_chemistry->F50_r0FeM [1] = 1.67016e-15; - my_chemistry->F50_r0Mg2SiO4 [1] = 3.02634e-14; - my_chemistry->F50_r0MgSiO3 [1] = 1.84568e-14; - my_chemistry->F50_r0Fe3O4 [1] = 3.51732e-15; - my_chemistry->F50_r0AC [1] = 6.53175e-13; - my_chemistry->F50_r0SiO2D [1] = 9.72845e-15; - my_chemistry->F50_r0Al2O3 [1] = 1.67172e-15; - - my_chemistry->F50_r0FeM [2] = 7.11339e-23; - my_chemistry->F50_r0Mg2SiO4 [2] = 5.60369e-21; - my_chemistry->F50_r0MgSiO3 [2] = 2.62630e-21; - my_chemistry->F50_r0Fe3O4 [2] = 2.11807e-22; - my_chemistry->F50_r0AC [2] = 7.65748e-19; - my_chemistry->F50_r0SiO2D [2] = 9.68327e-22; - my_chemistry->F50_r0Al2O3 [2] = 7.12107e-23; + my_chemistry->SN0_r0FeM [itab0 + 2] = 7.11339e-23; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 5.60369e-21; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.62630e-21; + my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 2.11807e-22; + my_chemistry->SN0_r0AC [itab0 + 2] = 7.65748e-19; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 9.68327e-22; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12107e-23; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->F50_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->F50_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F50_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F50_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F50_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->F50_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->F50_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double F50_kpFeM[] = { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, @@ -354,17 +335,19 @@ int calc_rates_dust_F50(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 7.33294e-07, 3.04073e-14, 1.29527e-21 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->F50_kpFeM [itab] = F50_kpFeM [itab]; - my_rates->F50_kpMg2SiO4 [itab] = F50_kpMg2SiO4 [itab]; - my_rates->F50_kpMgSiO3 [itab] = F50_kpMgSiO3 [itab]; - my_rates->F50_kpFe3O4 [itab] = F50_kpFe3O4 [itab]; - my_rates->F50_kpAC [itab] = F50_kpAC [itab]; - my_rates->F50_kpSiO2D [itab] = F50_kpSiO2D [itab]; - my_rates->F50_kpAl2O3 [itab] = F50_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpFeM [itab0] = F50_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F50_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F50_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F50_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F50_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F50_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F50_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_F80.c b/src/clib/calc_rates_dust_F80.c index e967b434..aac283e4 100644 --- a/src/clib/calc_rates_dust_F80.c +++ b/src/clib/calc_rates_dust_F80.c @@ -17,83 +17,64 @@ extern int grackle_verbose; -int calc_rates_dust_F80(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_F80(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->F80_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->F80_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->F80_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->F80_r0Fe3O4 = malloc(3 * sizeof(double)); - my_chemistry->F80_r0AC = malloc(3 * sizeof(double)); - my_chemistry->F80_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->F80_r0Al2O3 = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 2.52563e-01; + my_chemistry->SN0_XO [iSN] = 7.46061e-01; + my_chemistry->SN0_XMg[iSN] = 1.36917e-03; + my_chemistry->SN0_XAl[iSN] = 1.55602e-08; + my_chemistry->SN0_XSi[iSN] = 3.63906e-06; + my_chemistry->SN0_XS [iSN] = 0.00000e+00; + my_chemistry->SN0_XFe[iSN] = 2.43915e-06; - my_chemistry->F80_XC = 2.52563e-01; - my_chemistry->F80_XO = 7.46061e-01; - my_chemistry->F80_XMg = 1.36917e-03; - my_chemistry->F80_XAl = 1.55602e-08; - my_chemistry->F80_XSi = 3.63906e-06; - my_chemistry->F80_XS = 0.00000e+00; - my_chemistry->F80_XFe = 2.43915e-06; + my_chemistry->SN0_fC [iSN] = 2.43883e-01; + my_chemistry->SN0_fO [iSN] = 7.46061e-01; + my_chemistry->SN0_fMg[iSN] = 1.36917e-03; + my_chemistry->SN0_fAl[iSN] = 1.55602e-08; + my_chemistry->SN0_fSi[iSN] = 3.63906e-06; + my_chemistry->SN0_fS [iSN] = 0.00000e+00; + my_chemistry->SN0_fFe[iSN] = 2.43915e-06; - my_chemistry->F80_fC = 2.43883e-01; - my_chemistry->F80_fO = 7.46061e-01; - my_chemistry->F80_fMg = 1.36917e-03; - my_chemistry->F80_fAl = 1.55602e-08; - my_chemistry->F80_fSi = 3.63906e-06; - my_chemistry->F80_fS = 0.00000e+00; - my_chemistry->F80_fFe = 2.43915e-06; + my_chemistry->SN0_fFeM [iSN] = 3.87590e-26; + my_chemistry->SN0_fMg2SiO4 [iSN] = 2.36180e-13; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.48190e-12; + my_chemistry->SN0_fFe3O4 [iSN] = 3.01120e-15; + my_chemistry->SN0_fAC [iSN] = 8.68025e-03; + my_chemistry->SN0_fSiO2D [iSN] = 3.70132e-14; + my_chemistry->SN0_fAl2O3 [iSN] = 3.77811e-18; - my_chemistry->F80_fFeM = 3.87590e-26; - my_chemistry->F80_fMg2SiO4 = 2.36180e-13; - my_chemistry->F80_fMgSiO3 = 2.48190e-12; - my_chemistry->F80_fFe3O4 = 3.01120e-15; - my_chemistry->F80_fAC = 8.68025e-03; - my_chemistry->F80_fSiO2D = 3.70132e-14; - my_chemistry->F80_fAl2O3 = 3.77811e-18; + itab0 = 3 * iSN; + my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02891e-08; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 5.88698e-08; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 5.87709e-08; + my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 4.03342e-08; + my_chemistry->SN0_r0AC [itab0 + 0] = 4.22607e-06; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 4.03439e-08; + my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->F80_r0FeM [0] = 4.02891e-08; - my_chemistry->F80_r0Mg2SiO4 [0] = 5.88698e-08; - my_chemistry->F80_r0MgSiO3 [0] = 5.87709e-08; - my_chemistry->F80_r0Fe3O4 [0] = 4.03342e-08; - my_chemistry->F80_r0AC [0] = 4.22607e-06; - my_chemistry->F80_r0SiO2D [0] = 4.03439e-08; - my_chemistry->F80_r0Al2O3 [0] = 4.03146e-08; + my_chemistry->SN0_r0FeM [itab0 + 1] = 1.67016e-15; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 3.50624e-15; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 3.49547e-15; + my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 1.67365e-15; + my_chemistry->SN0_r0AC [itab0 + 1] = 2.30435e-11; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.67461e-15; + my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - my_chemistry->F80_r0FeM [1] = 1.67016e-15; - my_chemistry->F80_r0Mg2SiO4 [1] = 3.50624e-15; - my_chemistry->F80_r0MgSiO3 [1] = 3.49547e-15; - my_chemistry->F80_r0Fe3O4 [1] = 1.67365e-15; - my_chemistry->F80_r0AC [1] = 2.30435e-11; - my_chemistry->F80_r0SiO2D [1] = 1.67461e-15; - my_chemistry->F80_r0Al2O3 [1] = 1.67171e-15; - - my_chemistry->F80_r0FeM [2] = 7.11339e-23; - my_chemistry->F80_r0Mg2SiO4 [2] = 2.10950e-22; - my_chemistry->F80_r0MgSiO3 [2] = 2.10029e-22; - my_chemistry->F80_r0Fe3O4 [2] = 7.13577e-23; - my_chemistry->F80_r0AC [2] = 1.46801e-16; - my_chemistry->F80_r0SiO2D [2] = 7.14309e-23; - my_chemistry->F80_r0Al2O3 [2] = 7.12106e-23; + my_chemistry->SN0_r0FeM [itab0 + 2] = 7.11339e-23; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 2.10950e-22; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.10029e-22; + my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 7.13577e-23; + my_chemistry->SN0_r0AC [itab0 + 2] = 1.46801e-16; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 7.14309e-23; + my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->F80_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->F80_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F80_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F80_kpFe3O4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->F80_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->F80_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->F80_kpAl2O3 = malloc(NTd * Nmom * sizeof(double)); - double F80_kpFeM[] = { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, @@ -354,17 +335,19 @@ int calc_rates_dust_F80(chemistry_data *my_chemistry, chemistry_data_storage *my 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->F80_kpFeM [itab] = F80_kpFeM [itab]; - my_rates->F80_kpMg2SiO4 [itab] = F80_kpMg2SiO4 [itab]; - my_rates->F80_kpMgSiO3 [itab] = F80_kpMgSiO3 [itab]; - my_rates->F80_kpFe3O4 [itab] = F80_kpFe3O4 [itab]; - my_rates->F80_kpAC [itab] = F80_kpAC [itab]; - my_rates->F80_kpSiO2D [itab] = F80_kpSiO2D [itab]; - my_rates->F80_kpAl2O3 [itab] = F80_kpAl2O3 [itab]; - itab++; + my_rates->SN0_kpFeM [itab0] = F80_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F80_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F80_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F80_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F80_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F80_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F80_kpAl2O3 [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_P170.c b/src/clib/calc_rates_dust_P170.c index ec09f555..5922b245 100644 --- a/src/clib/calc_rates_dust_P170.c +++ b/src/clib/calc_rates_dust_P170.c @@ -17,83 +17,64 @@ extern int grackle_verbose; -int calc_rates_dust_P170(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->P170_r0SiM = malloc(3 * sizeof(double)); - my_chemistry->P170_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->P170_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->P170_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->P170_r0AC = malloc(3 * sizeof(double)); - my_chemistry->P170_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->P170_r0MgO = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 5.29975e-02; + my_chemistry->SN0_XO [iSN] = 5.60864e-01; + my_chemistry->SN0_XMg[iSN] = 3.58367e-02; + my_chemistry->SN0_XAl[iSN] = 3.27680e-04; + my_chemistry->SN0_XSi[iSN] = 1.52750e-01; + my_chemistry->SN0_XS [iSN] = 8.06035e-02; + my_chemistry->SN0_XFe[iSN] = 5.29729e-02; - my_chemistry->P170_XC = 5.29975e-02; - my_chemistry->P170_XO = 5.60864e-01; - my_chemistry->P170_XMg = 3.58367e-02; - my_chemistry->P170_XAl = 3.27680e-04; - my_chemistry->P170_XSi = 1.52750e-01; - my_chemistry->P170_XS = 8.06035e-02; - my_chemistry->P170_XFe = 5.29729e-02; + my_chemistry->SN0_fC [iSN] = 5.29528e-02; + my_chemistry->SN0_fO [iSN] = 5.60799e-01; + my_chemistry->SN0_fMg[iSN] = 3.58366e-02; + my_chemistry->SN0_fAl[iSN] = 3.27680e-04; + my_chemistry->SN0_fSi[iSN] = 1.39585e-01; + my_chemistry->SN0_fS [iSN] = 8.06035e-02; + my_chemistry->SN0_fFe[iSN] = 5.29394e-02; - my_chemistry->P170_fC = 5.29528e-02; - my_chemistry->P170_fO = 5.60799e-01; - my_chemistry->P170_fMg = 3.58366e-02; - my_chemistry->P170_fAl = 3.27680e-04; - my_chemistry->P170_fSi = 1.39585e-01; - my_chemistry->P170_fS = 8.06035e-02; - my_chemistry->P170_fFe = 5.29394e-02; + my_chemistry->SN0_fSiM [iSN] = 1.31079e-02; + my_chemistry->SN0_fFeM [iSN] = 3.34688e-05; + my_chemistry->SN0_fMg2SiO4 [iSN] = 2.84952e-13; + my_chemistry->SN0_fMgSiO3 [iSN] = 7.72302e-25; + my_chemistry->SN0_fAC [iSN] = 4.47758e-05; + my_chemistry->SN0_fSiO2D [iSN] = 1.23405e-04; + my_chemistry->SN0_fMgO [iSN] = 1.41247e-07; - my_chemistry->P170_fSiM = 1.31079e-02; - my_chemistry->P170_fFeM = 3.34688e-05; - my_chemistry->P170_fMg2SiO4 = 2.84952e-13; - my_chemistry->P170_fMgSiO3 = 7.72302e-25; - my_chemistry->P170_fAC = 4.47758e-05; - my_chemistry->P170_fSiO2D = 1.23405e-04; - my_chemistry->P170_fMgO = 1.41247e-07; + itab0 = 3 * iSN; + my_chemistry->SN0_r0SiM [itab0 + 0] = 2.72050e-06; + my_chemistry->SN0_r0FeM [itab0 + 0] = 1.08069e-05; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.79010e-05; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 2.51189e-05; + my_chemistry->SN0_r0AC [itab0 + 0] = 8.32266e-07; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 2.12560e-05; + my_chemistry->SN0_r0MgO [itab0 + 0] = 1.60812e-05; - my_chemistry->P170_r0SiM [0] = 2.72050e-06; - my_chemistry->P170_r0FeM [0] = 1.08069e-05; - my_chemistry->P170_r0Mg2SiO4 [0] = 1.79010e-05; - my_chemistry->P170_r0MgSiO3 [0] = 2.51189e-05; - my_chemistry->P170_r0AC [0] = 8.32266e-07; - my_chemistry->P170_r0SiO2D [0] = 2.12560e-05; - my_chemistry->P170_r0MgO [0] = 1.60812e-05; + my_chemistry->SN0_r0SiM [itab0 + 1] = 2.87427e-11; + my_chemistry->SN0_r0FeM [itab0 + 1] = 1.19634e-10; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 3.24658e-10; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 6.30957e-10; + my_chemistry->SN0_r0AC [itab0 + 1] = 1.33383e-12; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 4.59721e-10; + my_chemistry->SN0_r0MgO [itab0 + 1] = 2.65603e-10; - my_chemistry->P170_r0SiM [1] = 2.87427e-11; - my_chemistry->P170_r0FeM [1] = 1.19634e-10; - my_chemistry->P170_r0Mg2SiO4 [1] = 3.24658e-10; - my_chemistry->P170_r0MgSiO3 [1] = 6.30957e-10; - my_chemistry->P170_r0AC [1] = 1.33383e-12; - my_chemistry->P170_r0SiO2D [1] = 4.59721e-10; - my_chemistry->P170_r0MgO [1] = 2.65603e-10; - - my_chemistry->P170_r0SiM [2] = 7.09270e-16; - my_chemistry->P170_r0FeM [2] = 1.36724e-15; - my_chemistry->P170_r0Mg2SiO4 [2] = 5.96244e-15; - my_chemistry->P170_r0MgSiO3 [2] = 1.58489e-14; - my_chemistry->P170_r0AC [2] = 4.37739e-18; - my_chemistry->P170_r0SiO2D [2] = 1.01590e-14; - my_chemistry->P170_r0MgO [2] = 4.50188e-15; + my_chemistry->SN0_r0SiM [itab0 + 2] = 7.09270e-16; + my_chemistry->SN0_r0FeM [itab0 + 2] = 1.36724e-15; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 5.96244e-15; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.58489e-14; + my_chemistry->SN0_r0AC [itab0 + 2] = 4.37739e-18; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 1.01590e-14; + my_chemistry->SN0_r0MgO [itab0 + 2] = 4.50188e-15; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->P170_kpSiM = malloc(NTd * Nmom * sizeof(double)); - my_rates->P170_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->P170_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->P170_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->P170_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->P170_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->P170_kpMgO = malloc(NTd * Nmom * sizeof(double)); - double P170_kpSiM[] = { 1.54566e-01, 4.18815e-07, 4.38802e-12, 1.07634e-16, 1.94597e-01, 5.27516e-07, 5.53200e-12, 1.35785e-16, @@ -354,17 +335,19 @@ int calc_rates_dust_P170(chemistry_data *my_chemistry, chemistry_data_storage *m 9.06015e+00, 1.45130e-04, 2.38782e-09, 4.03237e-14 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->P170_kpSiM [itab] = P170_kpSiM [itab]; - my_rates->P170_kpFeM [itab] = P170_kpFeM [itab]; - my_rates->P170_kpMg2SiO4 [itab] = P170_kpMg2SiO4 [itab]; - my_rates->P170_kpMgSiO3 [itab] = P170_kpMgSiO3 [itab]; - my_rates->P170_kpAC [itab] = P170_kpAC [itab]; - my_rates->P170_kpSiO2D [itab] = P170_kpSiO2D [itab]; - my_rates->P170_kpMgO [itab] = P170_kpMgO [itab]; - itab++; + my_rates->SN0_kpSiM [itab0] = P170_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = P170_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = P170_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = P170_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = P170_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = P170_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = P170_kpMgO [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_P200.c b/src/clib/calc_rates_dust_P200.c index 85d891d6..b3ed550d 100644 --- a/src/clib/calc_rates_dust_P200.c +++ b/src/clib/calc_rates_dust_P200.c @@ -17,77 +17,60 @@ extern int grackle_verbose; -int calc_rates_dust_P200(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->P200_r0SiM = malloc(3 * sizeof(double)); - my_chemistry->P200_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->P200_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->P200_r0AC = malloc(3 * sizeof(double)); - my_chemistry->P200_r0SiO2D = malloc(3 * sizeof(double)); - my_chemistry->P200_r0MgO = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 3.65050e-02; + my_chemistry->SN0_XO [iSN] = 4.88552e-01; + my_chemistry->SN0_XMg[iSN] = 2.69665e-02; + my_chemistry->SN0_XAl[iSN] = 1.36872e-04; + my_chemistry->SN0_XSi[iSN] = 1.87324e-01; + my_chemistry->SN0_XS [iSN] = 1.15582e-01; + my_chemistry->SN0_XFe[iSN] = 6.79294e-02; - my_chemistry->P200_XC = 3.65050e-02; - my_chemistry->P200_XO = 4.88552e-01; - my_chemistry->P200_XMg = 2.69665e-02; - my_chemistry->P200_XAl = 1.36872e-04; - my_chemistry->P200_XSi = 1.87324e-01; - my_chemistry->P200_XS = 1.15582e-01; - my_chemistry->P200_XFe = 6.79294e-02; + my_chemistry->SN0_fC [iSN] = 3.64677e-02; + my_chemistry->SN0_fO [iSN] = 4.88307e-01; + my_chemistry->SN0_fMg[iSN] = 2.69665e-02; + my_chemistry->SN0_fAl[iSN] = 1.36872e-04; + my_chemistry->SN0_fSi[iSN] = 1.87051e-01; + my_chemistry->SN0_fS [iSN] = 1.15582e-01; + my_chemistry->SN0_fFe[iSN] = 6.75026e-02; - my_chemistry->P200_fC = 3.64677e-02; - my_chemistry->P200_fO = 4.88307e-01; - my_chemistry->P200_fMg = 2.69665e-02; - my_chemistry->P200_fAl = 1.36872e-04; - my_chemistry->P200_fSi = 1.87051e-01; - my_chemistry->P200_fS = 1.15582e-01; - my_chemistry->P200_fFe = 6.75026e-02; + my_chemistry->SN0_fSiM [iSN] = 5.90622e-05; + my_chemistry->SN0_fFeM [iSN] = 4.26809e-04; + my_chemistry->SN0_fMg2SiO4 [iSN] = 4.08246e-15; + my_chemistry->SN0_fAC [iSN] = 3.72287e-05; + my_chemistry->SN0_fSiO2D [iSN] = 4.59330e-04; + my_chemistry->SN0_fMgO [iSN] = 5.38389e-09; - my_chemistry->P200_fSiM = 5.90622e-05; - my_chemistry->P200_fFeM = 4.26809e-04; - my_chemistry->P200_fMg2SiO4 = 4.08246e-15; - my_chemistry->P200_fAC = 3.72287e-05; - my_chemistry->P200_fSiO2D = 4.59330e-04; - my_chemistry->P200_fMgO = 5.38389e-09; + itab0 = 3 * iSN; + my_chemistry->SN0_r0SiM [itab0 + 0] = 8.86269e-07; + my_chemistry->SN0_r0FeM [itab0 + 0] = 2.02272e-06; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.42189e-05; + my_chemistry->SN0_r0AC [itab0 + 0] = 7.46096e-07; + my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.73471e-05; + my_chemistry->SN0_r0MgO [itab0 + 0] = 1.26307e-05; - my_chemistry->P200_r0SiM [0] = 8.86269e-07; - my_chemistry->P200_r0FeM [0] = 2.02272e-06; - my_chemistry->P200_r0Mg2SiO4 [0] = 1.42189e-05; - my_chemistry->P200_r0AC [0] = 7.46096e-07; - my_chemistry->P200_r0SiO2D [0] = 1.73471e-05; - my_chemistry->P200_r0MgO [0] = 1.26307e-05; + my_chemistry->SN0_r0SiM [itab0 + 1] = 1.71166e-12; + my_chemistry->SN0_r0FeM [itab0 + 1] = 5.41308e-12; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 2.04834e-10; + my_chemistry->SN0_r0AC [itab0 + 1] = 9.32091e-13; + my_chemistry->SN0_r0SiO2D [itab0 + 1] = 3.08556e-10; + my_chemistry->SN0_r0MgO [itab0 + 1] = 1.59673e-10; - my_chemistry->P200_r0SiM [1] = 1.71166e-12; - my_chemistry->P200_r0FeM [1] = 5.41308e-12; - my_chemistry->P200_r0Mg2SiO4 [1] = 2.04834e-10; - my_chemistry->P200_r0AC [1] = 9.32091e-13; - my_chemistry->P200_r0SiO2D [1] = 3.08556e-10; - my_chemistry->P200_r0MgO [1] = 1.59673e-10; - - my_chemistry->P200_r0SiM [2] = 5.46663e-18; - my_chemistry->P200_r0FeM [2] = 2.06248e-17; - my_chemistry->P200_r0Mg2SiO4 [2] = 2.98805e-15; - my_chemistry->P200_r0AC [2] = 1.99556e-18; - my_chemistry->P200_r0SiO2D [2] = 5.66409e-15; - my_chemistry->P200_r0MgO [2] = 2.02075e-15; + my_chemistry->SN0_r0SiM [itab0 + 2] = 5.46663e-18; + my_chemistry->SN0_r0FeM [itab0 + 2] = 2.06248e-17; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 2.98805e-15; + my_chemistry->SN0_r0AC [itab0 + 2] = 1.99556e-18; + my_chemistry->SN0_r0SiO2D [itab0 + 2] = 5.66409e-15; + my_chemistry->SN0_r0MgO [itab0 + 2] = 2.02075e-15; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->P200_kpSiM = malloc(NTd * Nmom * sizeof(double)); - my_rates->P200_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->P200_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->P200_kpAC = malloc(NTd * Nmom * sizeof(double)); - my_rates->P200_kpSiO2D = malloc(NTd * Nmom * sizeof(double)); - my_rates->P200_kpMgO = malloc(NTd * Nmom * sizeof(double)); - double P200_kpSiM[] = { 1.54645e-01, 1.37048e-07, 2.64662e-13, 8.45209e-19, 1.94685e-01, 1.72534e-07, 3.33193e-13, 1.06408e-18, @@ -311,16 +294,18 @@ int calc_rates_dust_P200(chemistry_data *my_chemistry, chemistry_data_storage *m 9.36317e+00, 1.18251e-04, 1.49468e-09, 1.89126e-14 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->P200_kpSiM [itab] = P200_kpSiM [itab]; - my_rates->P200_kpFeM [itab] = P200_kpFeM [itab]; - my_rates->P200_kpMg2SiO4 [itab] = P200_kpMg2SiO4 [itab]; - my_rates->P200_kpAC [itab] = P200_kpAC [itab]; - my_rates->P200_kpSiO2D [itab] = P200_kpSiO2D [itab]; - my_rates->P200_kpMgO [itab] = P200_kpMgO [itab]; - itab++; + my_rates->SN0_kpSiM [itab0] = P200_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = P200_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = P200_kpMg2SiO4 [itab]; + my_rates->SN0_kpAC [itab0] = P200_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = P200_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = P200_kpMgO [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_Y19.c b/src/clib/calc_rates_dust_Y19.c index a33bb8a0..10881adc 100644 --- a/src/clib/calc_rates_dust_Y19.c +++ b/src/clib/calc_rates_dust_Y19.c @@ -17,53 +17,44 @@ extern int grackle_verbose; -int calc_rates_dust_Y19(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_Y19(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->Y19_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->Y19_r0AC = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 2.50000e-01; + my_chemistry->SN0_XO [iSN] = 2.93867e-01; + my_chemistry->SN0_XMg[iSN] = 6.00000e-02; + my_chemistry->SN0_XAl[iSN] = 2.85361e-03; + my_chemistry->SN0_XSi[iSN] = 7.00000e-02; + my_chemistry->SN0_XS [iSN] = 1.58191e-02; + my_chemistry->SN0_XFe[iSN] = 6.64078e-02; - my_chemistry->Y19_XC = 2.50000e-01; - my_chemistry->Y19_XO = 2.93867e-01; - my_chemistry->Y19_XMg = 6.00000e-02; - my_chemistry->Y19_XAl = 2.85361e-03; - my_chemistry->Y19_XSi = 7.00000e-02; - my_chemistry->Y19_XS = 1.58191e-02; - my_chemistry->Y19_XFe = 6.64078e-02; + my_chemistry->SN0_fC [iSN] = 0.00000e+00; + my_chemistry->SN0_fO [iSN] = 1.73867e-01; + my_chemistry->SN0_fMg[iSN] = 0.00000e+00; + my_chemistry->SN0_fAl[iSN] = 2.85361e-03; + my_chemistry->SN0_fSi[iSN] = 0.00000e+00; + my_chemistry->SN0_fS [iSN] = 1.58191e-02; + my_chemistry->SN0_fFe[iSN] = 6.64078e-02; - my_chemistry->Y19_fC = 0.00000e+00; - my_chemistry->Y19_fO = 1.73867e-01; - my_chemistry->Y19_fMg = 0.00000e+00; - my_chemistry->Y19_fAl = 2.85361e-03; - my_chemistry->Y19_fSi = 0.00000e+00; - my_chemistry->Y19_fS = 1.58191e-02; - my_chemistry->Y19_fFe = 6.64078e-02; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.50000e-01; + my_chemistry->SN0_fAC [iSN] = 2.50000e-01; - my_chemistry->Y19_fMgSiO3 = 2.50000e-01; - my_chemistry->Y19_fAC = 2.50000e-01; + itab0 = 3 * iSN; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.00000e-05; + my_chemistry->SN0_r0AC [itab0 + 0] = 1.00000e-05; - my_chemistry->Y19_r0MgSiO3 [0] = 1.00000e-05; - my_chemistry->Y19_r0AC [0] = 1.00000e-05; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.00000e-10; + my_chemistry->SN0_r0AC [itab0 + 1] = 1.00000e-10; - my_chemistry->Y19_r0MgSiO3 [1] = 1.00000e-10; - my_chemistry->Y19_r0AC [1] = 1.00000e-10; - - my_chemistry->Y19_r0MgSiO3 [2] = 1.00000e-15; - my_chemistry->Y19_r0AC [2] = 1.00000e-15; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.00000e-15; + my_chemistry->SN0_r0AC [itab0 + 2] = 1.00000e-15; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->Y19_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->Y19_kpAC = malloc(NTd * Nmom * sizeof(double)); - double Y19_kpMgSiO3[] = { 2.19890e-02, 2.19890e-07, 2.19890e-12, 2.19890e-17, 3.90612e-02, 3.90612e-07, 3.90612e-12, 3.90612e-17, @@ -139,12 +130,14 @@ int calc_rates_dust_Y19(chemistry_data *my_chemistry, chemistry_data_storage *my 2.18634e+03, 2.18634e-02, 2.18634e-07, 2.18634e-12 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->Y19_kpMgSiO3 [itab] = Y19_kpMgSiO3 [itab]; - my_rates->Y19_kpAC [itab] = Y19_kpAC [itab]; - itab++; + my_rates->SN0_kpMgSiO3 [itab0] = Y19_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = Y19_kpAC [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_rates_dust_loc.c b/src/clib/calc_rates_dust_loc.c index 1772920c..bbaa7493 100644 --- a/src/clib/calc_rates_dust_loc.c +++ b/src/clib/calc_rates_dust_loc.c @@ -17,83 +17,64 @@ extern int grackle_verbose; -int calc_rates_dust_loc(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int NTd, Nmom; - double Td0; - double dTd; - int iTd, imom, itab; + int iTd, imom, itab0, itab; - my_chemistry->loc_r0FeM = malloc(3 * sizeof(double)); - my_chemistry->loc_r0Mg2SiO4 = malloc(3 * sizeof(double)); - my_chemistry->loc_r0MgSiO3 = malloc(3 * sizeof(double)); - my_chemistry->loc_r0FeS = malloc(3 * sizeof(double)); - my_chemistry->loc_r0reforg = malloc(3 * sizeof(double)); - my_chemistry->loc_r0volorg = malloc(3 * sizeof(double)); - my_chemistry->loc_r0H2Oice = malloc(3 * sizeof(double)); + my_chemistry->SN0_XC [iSN] = 1.69793e-01; + my_chemistry->SN0_XO [iSN] = 4.15646e-01; + my_chemistry->SN0_XMg[iSN] = 3.19126e-02; + my_chemistry->SN0_XAl[iSN] = 2.85361e-03; + my_chemistry->SN0_XSi[iSN] = 3.50363e-02; + my_chemistry->SN0_XS [iSN] = 2.06909e-02; + my_chemistry->SN0_XFe[iSN] = 6.15987e-02; - my_chemistry->loc_XC = 1.69793e-01; - my_chemistry->loc_XO = 4.15646e-01; - my_chemistry->loc_XMg = 3.19126e-02; - my_chemistry->loc_XAl = 2.85361e-03; - my_chemistry->loc_XSi = 3.50363e-02; - my_chemistry->loc_XS = 2.06909e-02; - my_chemistry->loc_XFe = 6.15987e-02; + my_chemistry->SN0_fC [iSN] = 4.75421e-02; + my_chemistry->SN0_fO [iSN] = 2.44400e-01; + my_chemistry->SN0_fMg[iSN] = 0.00000e+00; + my_chemistry->SN0_fAl[iSN] = 2.85361e-03; + my_chemistry->SN0_fSi[iSN] = 1.29344e-02; + my_chemistry->SN0_fS [iSN] = 0.00000e+00; + my_chemistry->SN0_fFe[iSN] = 3.21053e-02; - my_chemistry->loc_fC = 4.75421e-02; - my_chemistry->loc_fO = 2.44400e-01; - my_chemistry->loc_fMg = 0.00000e+00; - my_chemistry->loc_fAl = 2.85361e-03; - my_chemistry->loc_fSi = 1.29344e-02; - my_chemistry->loc_fS = 0.00000e+00; - my_chemistry->loc_fFe = 3.21053e-02; + my_chemistry->SN0_fFeM [iSN] = 1.26500e-02; + my_chemistry->SN0_fMg2SiO4 [iSN] = 7.72550e-02; + my_chemistry->SN0_fMgSiO3 [iSN] = 2.34078e-02; + my_chemistry->SN0_fFeS [iSN] = 2.84500e-02; + my_chemistry->SN0_freforg [iSN] = 1.76500e-01; + my_chemistry->SN0_fvolorg [iSN] = 3.01000e-02; + my_chemistry->SN0_fH2Oice [iSN] = 5.95000e-02; - my_chemistry->loc_fFeM = 1.26500e-02; - my_chemistry->loc_fMg2SiO4 = 7.72550e-02; - my_chemistry->loc_fMgSiO3 = 2.34078e-02; - my_chemistry->loc_fFeS = 2.84500e-02; - my_chemistry->loc_freforg = 1.76500e-01; - my_chemistry->loc_fvolorg = 3.01000e-02; - my_chemistry->loc_fH2Oice = 5.95000e-02; + itab0 = 3 * iSN; + my_chemistry->SN0_r0FeM [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0FeS [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0reforg [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0volorg [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0H2Oice [itab0 + 0] = 5.96513e-07; - my_chemistry->loc_r0FeM [0] = 5.96513e-07; - my_chemistry->loc_r0Mg2SiO4 [0] = 5.96513e-07; - my_chemistry->loc_r0MgSiO3 [0] = 5.96513e-07; - my_chemistry->loc_r0FeS [0] = 5.96513e-07; - my_chemistry->loc_r0reforg [0] = 5.96513e-07; - my_chemistry->loc_r0volorg [0] = 5.96513e-07; - my_chemistry->loc_r0H2Oice [0] = 5.96513e-07; + my_chemistry->SN0_r0FeM [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0FeS [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0reforg [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0volorg [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0H2Oice [itab0 + 1] = 6.07277e-13; - my_chemistry->loc_r0FeM [1] = 6.07277e-13; - my_chemistry->loc_r0Mg2SiO4 [1] = 6.07277e-13; - my_chemistry->loc_r0MgSiO3 [1] = 6.07277e-13; - my_chemistry->loc_r0FeS [1] = 6.07277e-13; - my_chemistry->loc_r0reforg [1] = 6.07277e-13; - my_chemistry->loc_r0volorg [1] = 6.07277e-13; - my_chemistry->loc_r0H2Oice [1] = 6.07277e-13; - - my_chemistry->loc_r0FeM [2] = 4.67041e-18; - my_chemistry->loc_r0Mg2SiO4 [2] = 4.67041e-18; - my_chemistry->loc_r0MgSiO3 [2] = 4.67041e-18; - my_chemistry->loc_r0FeS [2] = 4.67041e-18; - my_chemistry->loc_r0reforg [2] = 4.67041e-18; - my_chemistry->loc_r0volorg [2] = 4.67041e-18; - my_chemistry->loc_r0H2Oice [2] = 4.67041e-18; + my_chemistry->SN0_r0FeM [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0FeS [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0reforg [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0volorg [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0H2Oice [itab0 + 2] = 4.67041e-18; NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; Nmom = 4; - my_rates->loc_kpFeM = malloc(NTd * Nmom * sizeof(double)); - my_rates->loc_kpMg2SiO4 = malloc(NTd * Nmom * sizeof(double)); - my_rates->loc_kpMgSiO3 = malloc(NTd * Nmom * sizeof(double)); - my_rates->loc_kpFeS = malloc(NTd * Nmom * sizeof(double)); - my_rates->loc_kpreforg = malloc(NTd * Nmom * sizeof(double)); - my_rates->loc_kpvolorg = malloc(NTd * Nmom * sizeof(double)); - my_rates->loc_kpH2Oice = malloc(NTd * Nmom * sizeof(double)); - double loc_kpFeM[] = { 1.30430e-04, 5.31340e-10, 1.98301e-14, 1.59852e-18, 2.29129e-04, 8.35385e-10, 2.75637e-14, 2.11250e-18, @@ -354,17 +335,19 @@ int calc_rates_dust_loc(chemistry_data *my_chemistry, chemistry_data_storage *my 1.01107e+03, 6.03856e-04, 6.47683e-10, 8.49295e-15 }; - itab = 0; + itab0 = Nmom * NTd * iSN; + itab = 0; for(imom = 0; imom < Nmom; imom++) { for(iTd = 0; iTd < NTd; iTd++) { - my_rates->loc_kpFeM [itab] = loc_kpFeM [itab]; - my_rates->loc_kpMg2SiO4 [itab] = loc_kpMg2SiO4 [itab]; - my_rates->loc_kpMgSiO3 [itab] = loc_kpMgSiO3 [itab]; - my_rates->loc_kpFeS [itab] = loc_kpFeS [itab]; - my_rates->loc_kpreforg [itab] = loc_kpreforg [itab]; - my_rates->loc_kpvolorg [itab] = loc_kpvolorg [itab]; - my_rates->loc_kpH2Oice [itab] = loc_kpH2Oice [itab]; - itab++; + my_rates->SN0_kpFeM [itab0] = loc_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = loc_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = loc_kpMgSiO3 [itab]; + my_rates->SN0_kpFeS [itab0] = loc_kpFeS [itab]; + my_rates->SN0_kpreforg [itab0] = loc_kpreforg [itab]; + my_rates->SN0_kpvolorg [itab0] = loc_kpvolorg [itab]; + my_rates->SN0_kpH2Oice [itab0] = loc_kpH2Oice [itab]; + itab0++; + itab ++; } } diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index 44547576..6bc02249 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -96,6 +96,7 @@ subroutine calc_tdust_1d_g( !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= +!! write(*,*) 'aa', gasgr, gamma_isrfa, isrf pert_i = 1.e-3_DKIND diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 4aba95b9..5bf1f15f 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -24,34 +24,26 @@ subroutine calc_tdust_3d_g( & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice + & , gasgr2a, gamma_isrf2a & , SiM_temp, FeM_temp, Mg2SiO4_temp, MgSiO3_temp, Fe3O4_temp & , AC_temp, SiO2D_temp, MgO_temp, FeS_temp, Al2O3_temp & , reforg_temp, volorg_temp, H2Oice_temp - & , gasgr2a, gamma_isrf2a & ) ! COMPUTE THE DUST TEMPERATURE @@ -109,38 +101,30 @@ subroutine calc_tdust_3d_g( ! Chemistry tables real*8 gasgra(nratec), gamma_isrfa integer imetal, idustfield, igrgr - integer immulti, impop3, idspecies, itdmulti, idsub - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) ! grain growth real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) & , sgMgSiO3(in), sgFe3O4(in), sgAC(in) @@ -303,39 +287,39 @@ subroutine calc_tdust_3d_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 + do i = is+1, ie+1 + +! Set itmask to all true + + itmask(i) = .true. + + enddo + ! Compute grain size increment - if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( - & igrgr, itmask + & immulti, imabund, idspecies, igrgr, itmask & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , metal, metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 & , sgreforg, sgvolorg, sgH2Oice, sgtot @@ -344,22 +328,9 @@ subroutine calc_tdust_3d_g( & , alreforg, alvolorg, alH2Oice, altot & ) - endif + endif do i = is+1, ie+1 - -! Set itmask to all true - - itmask(i) = .true. - -! Compute interstellar radiation field - - if (iisrffield .gt. 0) then - myisrf(i) = isrf_habing(i,j,k) - else - myisrf(i) = isrf - endif - ! Calculate metallicity if (imetal .eq. 1) then @@ -369,20 +340,27 @@ subroutine calc_tdust_3d_g( ! Calculate dust to gas ratio if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then - dust(i,j,k) = - & SiM (i,j,k) - & + FeM (i,j,k) - & + Mg2SiO4 (i,j,k) - & + MgSiO3 (i,j,k) - & + Fe3O4 (i,j,k) - & + AC (i,j,k) - & + SiO2D (i,j,k) - & + MgO (i,j,k) - & + FeS (i,j,k) - & + Al2O3 (i,j,k) - & + reforg (i,j,k) - & + volorg (i,j,k) - & + H2Oice (i,j,k) + if (idspecies .gt. 0) then + dust(i,j,k) = MgSiO3 (i,j,k) + & + AC (i,j,k) + endif + if (idspecies .gt. 1) then + dust(i,j,k) = dust(i,j,k) + & + SiM (i,j,k) + & + FeM (i,j,k) + & + Mg2SiO4 (i,j,k) + & + Fe3O4 (i,j,k) + & + SiO2D (i,j,k) + & + MgO (i,j,k) + & + FeS (i,j,k) + & + Al2O3 (i,j,k) + endif + if (idspecies .gt. 2) then + dust(i,j,k) = dust(i,j,k) + & + reforg (i,j,k) + & + volorg (i,j,k) + & + H2Oice (i,j,k) + endif endif if (idustfield .gt. 0) then @@ -393,6 +371,12 @@ subroutine calc_tdust_3d_g( ! Compute interstellar radiation field + if (iisrffield .gt. 0) then + myisrf(i) = isrf_habing(i,j,k) + else + myisrf(i) = isrf + endif + if (idspecies .eq. 0 ) then if (idustfield .gt. 0) then mygisrf(i) = gamma_isrfa @@ -414,19 +398,26 @@ subroutine calc_tdust_3d_g( else + if (idspecies .gt. 0) then + gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) +!! write(*,*) d(i,j,k), gamma_isrf2a, sgMgSiO3(i) + gisrfAC (i) = gamma_isrf2a * sgAC (i) + endif + if (idspecies .gt. 1) then gisrfSiM (i) = gamma_isrf2a * sgSiM (i) gisrfFeM (i) = gamma_isrf2a * sgFeM (i) gisrfMg2SiO4 (i) = gamma_isrf2a * sgMg2SiO4 (i) - gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) gisrfFe3O4 (i) = gamma_isrf2a * sgFe3O4 (i) - gisrfAC (i) = gamma_isrf2a * sgAC (i) gisrfSiO2D (i) = gamma_isrf2a * sgSiO2D (i) gisrfMgO (i) = gamma_isrf2a * sgMgO (i) gisrfFeS (i) = gamma_isrf2a * sgFeS (i) gisrfAl2O3 (i) = gamma_isrf2a * sgAl2O3 (i) + endif + if (idspecies .gt. 2) then gisrfreforg (i) = gamma_isrf2a * sgreforg (i) gisrfvolorg (i) = gamma_isrf2a * sgvolorg (i) gisrfH2Oice (i) = gamma_isrf2a * sgH2Oice (i) + endif endif @@ -481,41 +472,31 @@ subroutine calc_tdust_3d_g( if ( itdmulti .eq. 0 ) then - gasgr(i) = fv2k * sgtot(i) - - gasgr(i) = gasgr(i) * dust(i,j,k) * fac + gasgr(i) = fv2k * sgtot(i) * fac !! write(*,*) 'b', gasgr(i) / metallicity(i) - else - gasSiM (i) = fv2k * sgSiM (i) - gasFeM (i) = fv2k * sgFeM (i) - gasMg2SiO4 (i) = fv2k * sgMg2SiO4 (i) - gasMgSiO3 (i) = fv2k * sgMgSiO3 (i) - gasFe3O4 (i) = fv2k * sgFe3O4 (i) - gasAC (i) = fv2k * sgAC (i) - gasSiO2D (i) = fv2k * sgSiO2D (i) - gasMgO (i) = fv2k * sgMgO (i) - gasFeS (i) = fv2k * sgFeS (i) - gasAl2O3 (i) = fv2k * sgAl2O3 (i) - gasreforg (i) = fv2k * sgreforg (i) - gasvolorg (i) = fv2k * sgvolorg (i) - gasH2Oice (i) = fv2k * sgH2Oice (i) - - gasSiM (i) = gasSiM (i) * fac - gasFeM (i) = gasFeM (i) * fac - gasMg2SiO4 (i) = gasMg2SiO4 (i) * fac - gasMgSiO3 (i) = gasMgSiO3 (i) * fac - gasFe3O4 (i) = gasFe3O4 (i) * fac - gasAC (i) = gasAC (i) * fac - gasSiO2D (i) = gasSiO2D (i) * fac - gasMgO (i) = gasMgO (i) * fac - gasFeS (i) = gasFeS (i) * fac - gasAl2O3 (i) = gasAl2O3 (i) * fac - gasreforg (i) = gasreforg (i) * fac - gasvolorg (i) = gasvolorg (i) * fac - gasH2Oice (i) = gasH2Oice (i) * fac + if (idspecies .gt. 0) then + gasMgSiO3 (i) = fv2k * sgMgSiO3 (i) * fac +!! write(*,*) fv2k, sgMgSiO3(i), fac + gasAC (i) = fv2k * sgAC (i) * fac + endif + if (idspecies .gt. 1) then + gasSiM (i) = fv2k * sgSiM (i) * fac + gasFeM (i) = fv2k * sgFeM (i) * fac + gasMg2SiO4 (i) = fv2k * sgMg2SiO4 (i) * fac + gasFe3O4 (i) = fv2k * sgFe3O4 (i) * fac + gasSiO2D (i) = fv2k * sgSiO2D (i) * fac + gasMgO (i) = fv2k * sgMgO (i) * fac + gasFeS (i) = fv2k * sgFeS (i) * fac + gasAl2O3 (i) = fv2k * sgAl2O3 (i) * fac + endif + if (idspecies .gt. 2) then + gasreforg (i) = fv2k * sgreforg (i) * fac + gasvolorg (i) = fv2k * sgvolorg (i) * fac + gasH2Oice (i) = fv2k * sgH2Oice (i) * fac + endif endif @@ -535,80 +516,94 @@ subroutine calc_tdust_3d_g( !! write(*,*) tdust else + + if (idspecies .gt. 0) then + call calc_tdust_1d_g(tMgSiO3 , tgas, nh, gasMgSiO3 , + & gisrfMgSiO3 , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) +!! write(*,*) 'bb2', gasMgSiO3, gisrfMgSiO3, myisrf, tMgSiO3 + + call calc_tdust_1d_g(tAC , tgas, nh, gasAC , + & gisrfAC , myisrf, itmask, trad, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) +!! write(*,*) 'bb2', gasAC , gisrfAC , myisrf, tAC + endif - call calc_tdust_1d_g(tSiM , tgas, nh, gasgr, + if (idspecies .gt. 1) then + call calc_tdust_1d_g(tSiM , tgas, nh, gasSiM , & gisrfSiM , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) - call calc_tdust_1d_g(tFeM , tgas, nh, gasgr, + call calc_tdust_1d_g(tFeM , tgas, nh, gasFeM , & gisrfFeM , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) - call calc_tdust_1d_g(tMg2SiO4 , tgas, nh, gasgr, + call calc_tdust_1d_g(tMg2SiO4 , tgas, nh, gasMg2SiO4 , & gisrfMg2SiO4 , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) - call calc_tdust_1d_g(tMgSiO3 , tgas, nh, gasgr, - & gisrfMgSiO3 , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) - - call calc_tdust_1d_g(tFe3O4 , tgas, nh, gasgr, + call calc_tdust_1d_g(tFe3O4 , tgas, nh, gasFe3O4 , & gisrfFe3O4 , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) - call calc_tdust_1d_g(tAC , tgas, nh, gasgr, - & gisrfAC , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) - - call calc_tdust_1d_g(tSiO2D , tgas, nh, gasgr, + call calc_tdust_1d_g(tSiO2D , tgas, nh, gasSiO2D , & gisrfSiO2D , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) - call calc_tdust_1d_g(tMgO , tgas, nh, gasgr, + call calc_tdust_1d_g(tMgO , tgas, nh, gasMgO , & gisrfMgO , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) - call calc_tdust_1d_g(tFeS , tgas, nh, gasgr, + call calc_tdust_1d_g(tFeS , tgas, nh, gasFeS , & gisrfFeS , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) - call calc_tdust_1d_g(tAl2O3 , tgas, nh, gasgr, + call calc_tdust_1d_g(tAl2O3 , tgas, nh, gasAl2O3 , & gisrfAl2O3 , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) - - call calc_tdust_1d_g(treforg , tgas, nh, gasgr, + endif + + if (idspecies .gt. 2) then + call calc_tdust_1d_g(treforg , tgas, nh, gasreforg , & gisrfreforg , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) - call calc_tdust_1d_g(tvolorg , tgas, nh, gasgr, + call calc_tdust_1d_g(tvolorg , tgas, nh, gasvolorg , & gisrfvolorg , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) - call calc_tdust_1d_g(tH2Oice , tgas, nh, gasgr, + call calc_tdust_1d_g(tH2Oice , tgas, nh, gasH2Oice , & gisrfH2Oice , myisrf, itmask, trad, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) + endif endif ! Copy slice values back to grid do i = is+1, ie+1 - if (itdmulti .gt. 0) then + if (itdmulti .eq. 0) then + dust_temp(i,j,k) = tdust(i) + else + if (idspecies .gt. 0) then + MgSiO3_temp(i,j,k) = tMgSiO3 (i) + AC_temp(i,j,k) = tAC (i) + endif + if (idspecies .gt. 1) then SiM_temp(i,j,k) = tSiM (i) FeM_temp(i,j,k) = tFeM (i) Mg2SiO4_temp(i,j,k) = tMg2SiO4 (i) - MgSiO3_temp(i,j,k) = tMgSiO3 (i) Fe3O4_temp(i,j,k) = tFe3O4 (i) - AC_temp(i,j,k) = tAC (i) SiO2D_temp(i,j,k) = tSiO2D (i) MgO_temp(i,j,k) = tMgO (i) FeS_temp(i,j,k) = tFeS (i) Al2O3_temp(i,j,k) = tAl2O3 (i) + endif + if (idspecies .gt. 2) then reforg_temp(i,j,k) = treforg (i) volorg_temp(i,j,k) = tvolorg (i) H2Oice_temp(i,j,k) = tH2Oice (i) - else - dust_temp(i,j,k) = tdust(i) + endif endif enddo diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 5367c18a..0cfd896e 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -115,27 +115,19 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , int *grain_N, int *grain_Size , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Tgrain, double *Ograin, double *Lgrain - , int *immulti, int *impop3, int *idspecies, int *itdmulti, int *idsub + , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 - , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS - , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice - , double *loc_r0FeM , double *loc_r0Mg2SiO4, double *loc_r0MgSiO3 , double *loc_r0FeS - , double *loc_r0reforg , double *loc_r0volorg , double *loc_r0H2Oice - , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 - , double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO, double *C30_fFeS, double *C30_fAl2O3 - , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 - , double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO, double *C30_r0FeS, double *C30_r0Al2O3 - , double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3, double *F13_fFe3O4 - , double *F13_fAC , double *F13_fSiO2D , double *F13_fAl2O3 - , double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3, double *F13_r0Fe3O4 - , double *F13_r0AC , double *F13_r0SiO2D , double *F13_r0Al2O3 + , int *SN0_N + , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 + , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 + , double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice + , double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4 + , double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3 + , double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td - , double *loc_kpFeM , double *loc_kpMg2SiO4, double *loc_kpMgSiO3 , double *loc_kpFeS - , double *loc_kpreforg , double *loc_kpvolorg , double *loc_kpH2Oice - , double *C30_kpSiM, double *C30_kpFeM, double *C30_kpMg2SiO4, double *C30_kpMgSiO3 - , double *C30_kpAC, double *C30_kpSiO2D, double *C30_kpMgO, double *C30_kpFeS, double *C30_kpAl2O3 - , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 - , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 + , double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4 + , double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3 + , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice , double *gasgr2a, double *gamma_isrf2a ); @@ -475,86 +467,57 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, , my_rates->Ograin , my_rates->Lgrain ,&my_chemistry->multi_metals - ,&my_chemistry->metal_pop3 + ,&my_chemistry->metal_abundances ,&my_chemistry->dust_species ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 , my_fields->metal_F13 - ,&my_chemistry->loc_fFeM - ,&my_chemistry->loc_fMg2SiO4 - ,&my_chemistry->loc_fMgSiO3 - ,&my_chemistry->loc_fFeS - ,&my_chemistry->loc_freforg - ,&my_chemistry->loc_fvolorg - ,&my_chemistry->loc_fH2Oice - , my_chemistry->loc_r0FeM - , my_chemistry->loc_r0Mg2SiO4 - , my_chemistry->loc_r0MgSiO3 - , my_chemistry->loc_r0FeS - , my_chemistry->loc_r0reforg - , my_chemistry->loc_r0volorg - , my_chemistry->loc_r0H2Oice - ,&my_chemistry->C30_fSiM - ,&my_chemistry->C30_fFeM - ,&my_chemistry->C30_fMg2SiO4 - ,&my_chemistry->C30_fMgSiO3 - ,&my_chemistry->C30_fAC - ,&my_chemistry->C30_fSiO2D - ,&my_chemistry->C30_fMgO - ,&my_chemistry->C30_fFeS - ,&my_chemistry->C30_fAl2O3 - , my_chemistry->C30_r0SiM - , my_chemistry->C30_r0FeM - , my_chemistry->C30_r0Mg2SiO4 - , my_chemistry->C30_r0MgSiO3 - , my_chemistry->C30_r0AC - , my_chemistry->C30_r0SiO2D - , my_chemistry->C30_r0MgO - , my_chemistry->C30_r0FeS - , my_chemistry->C30_r0Al2O3 - ,&my_chemistry->F13_fFeM - ,&my_chemistry->F13_fMg2SiO4 - ,&my_chemistry->F13_fMgSiO3 - ,&my_chemistry->F13_fFe3O4 - ,&my_chemistry->F13_fAC - ,&my_chemistry->F13_fSiO2D - ,&my_chemistry->F13_fAl2O3 - , my_chemistry->F13_r0FeM - , my_chemistry->F13_r0Mg2SiO4 - , my_chemistry->F13_r0MgSiO3 - , my_chemistry->F13_r0Fe3O4 - , my_chemistry->F13_r0AC - , my_chemistry->F13_r0SiO2D - , my_chemistry->F13_r0Al2O3 + ,&my_chemistry->SN0_N + , my_chemistry->SN0_fSiM + , my_chemistry->SN0_fFeM + , my_chemistry->SN0_fMg2SiO4 + , my_chemistry->SN0_fMgSiO3 + , my_chemistry->SN0_fFe3O4 + , my_chemistry->SN0_fAC + , my_chemistry->SN0_fSiO2D + , my_chemistry->SN0_fMgO + , my_chemistry->SN0_fFeS + , my_chemistry->SN0_fAl2O3 + , my_chemistry->SN0_freforg + , my_chemistry->SN0_fvolorg + , my_chemistry->SN0_fH2Oice + , my_chemistry->SN0_r0SiM + , my_chemistry->SN0_r0FeM + , my_chemistry->SN0_r0Mg2SiO4 + , my_chemistry->SN0_r0MgSiO3 + , my_chemistry->SN0_r0Fe3O4 + , my_chemistry->SN0_r0AC + , my_chemistry->SN0_r0SiO2D + , my_chemistry->SN0_r0MgO + , my_chemistry->SN0_r0FeS + , my_chemistry->SN0_r0Al2O3 + , my_chemistry->SN0_r0reforg + , my_chemistry->SN0_r0volorg + , my_chemistry->SN0_r0H2Oice , my_rates->gr_N ,&my_rates->gr_Size ,&my_rates->gr_dT , my_rates->gr_Td - , my_rates->loc_kpFeM - , my_rates->loc_kpMg2SiO4 - , my_rates->loc_kpMgSiO3 - , my_rates->loc_kpFeS - , my_rates->loc_kpreforg - , my_rates->loc_kpvolorg - , my_rates->loc_kpH2Oice - , my_rates->C30_kpSiM - , my_rates->C30_kpFeM - , my_rates->C30_kpMg2SiO4 - , my_rates->C30_kpMgSiO3 - , my_rates->C30_kpAC - , my_rates->C30_kpSiO2D - , my_rates->C30_kpMgO - , my_rates->C30_kpFeS - , my_rates->C30_kpAl2O3 - , my_rates->F13_kpFeM - , my_rates->F13_kpMg2SiO4 - , my_rates->F13_kpMgSiO3 - , my_rates->F13_kpFe3O4 - , my_rates->F13_kpAC - , my_rates->F13_kpSiO2D - , my_rates->F13_kpAl2O3 + , my_rates->SN0_kpSiM + , my_rates->SN0_kpFeM + , my_rates->SN0_kpMg2SiO4 + , my_rates->SN0_kpMgSiO3 + , my_rates->SN0_kpFe3O4 + , my_rates->SN0_kpAC + , my_rates->SN0_kpSiO2D + , my_rates->SN0_kpMgO + , my_rates->SN0_kpFeS + , my_rates->SN0_kpAl2O3 + , my_rates->SN0_kpreforg + , my_rates->SN0_kpvolorg + , my_rates->SN0_kpH2Oice , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 ); diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 7e8851d8..6497ff37 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -54,27 +54,19 @@ extern void FORTRAN_NAME(calc_tdust_3d_g)( , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 , gr_float *reforg, gr_float *volorg, gr_float *H2Oice - , int *immulti, int *impop3, int *idspecies, int *itdmulti, int *idsub + , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 - , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS - , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice - , double *loc_r0FeM , double *loc_r0Mg2SiO4, double *loc_r0MgSiO3 , double *loc_r0FeS - , double *loc_r0reforg , double *loc_r0volorg , double *loc_r0H2Oice - , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 - , double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO, double *C30_fFeS, double *C30_fAl2O3 - , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 - , double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO, double *C30_r0FeS, double *C30_r0Al2O3 - , double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3, double *F13_fFe3O4 - , double *F13_fAC , double *F13_fSiO2D , double *F13_fAl2O3 - , double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3, double *F13_r0Fe3O4 - , double *F13_r0AC , double *F13_r0SiO2D , double *F13_r0Al2O3 + , int *SN0_N + , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 + , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 + , double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice + , double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4 + , double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3 + , double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td - , double *loc_kpFeM , double *loc_kpMg2SiO4, double *loc_kpMgSiO3 , double *loc_kpFeS - , double *loc_kpreforg , double *loc_kpvolorg , double *loc_kpH2Oice - , double *C30_kpSiM, double *C30_kpFeM, double *C30_kpMg2SiO4, double *C30_kpMgSiO3 - , double *C30_kpAC, double *C30_kpSiO2D, double *C30_kpMgO, double *C30_kpFeS, double *C30_kpAl2O3 - , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 - , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 + , double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4 + , double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3 + , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice , double *gasgr2a, double *gamma_isrf2a , gr_float *SiM_temp, gr_float *FeM_temp, gr_float *Mg2SiO4_temp, gr_float *MgSiO3_temp, gr_float *Fe3O4_temp , gr_float *AC_temp, gr_float *SiO2D_temp, gr_float *MgO_temp, gr_float *FeS_temp, gr_float *Al2O3_temp @@ -201,86 +193,57 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, , my_fields->volorg_density , my_fields->H2Oice_density ,&my_chemistry->multi_metals - ,&my_chemistry->metal_pop3 + ,&my_chemistry->metal_abundances ,&my_chemistry->dust_species ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 , my_fields->metal_F13 - ,&my_chemistry->loc_fFeM - ,&my_chemistry->loc_fMg2SiO4 - ,&my_chemistry->loc_fMgSiO3 - ,&my_chemistry->loc_fFeS - ,&my_chemistry->loc_freforg - ,&my_chemistry->loc_fvolorg - ,&my_chemistry->loc_fH2Oice - , my_chemistry->loc_r0FeM - , my_chemistry->loc_r0Mg2SiO4 - , my_chemistry->loc_r0MgSiO3 - , my_chemistry->loc_r0FeS - , my_chemistry->loc_r0reforg - , my_chemistry->loc_r0volorg - , my_chemistry->loc_r0H2Oice - ,&my_chemistry->C30_fSiM - ,&my_chemistry->C30_fFeM - ,&my_chemistry->C30_fMg2SiO4 - ,&my_chemistry->C30_fMgSiO3 - ,&my_chemistry->C30_fAC - ,&my_chemistry->C30_fSiO2D - ,&my_chemistry->C30_fMgO - ,&my_chemistry->C30_fFeS - ,&my_chemistry->C30_fAl2O3 - , my_chemistry->C30_r0SiM - , my_chemistry->C30_r0FeM - , my_chemistry->C30_r0Mg2SiO4 - , my_chemistry->C30_r0MgSiO3 - , my_chemistry->C30_r0AC - , my_chemistry->C30_r0SiO2D - , my_chemistry->C30_r0MgO - , my_chemistry->C30_r0FeS - , my_chemistry->C30_r0Al2O3 - ,&my_chemistry->F13_fFeM - ,&my_chemistry->F13_fMg2SiO4 - ,&my_chemistry->F13_fMgSiO3 - ,&my_chemistry->F13_fFe3O4 - ,&my_chemistry->F13_fAC - ,&my_chemistry->F13_fSiO2D - ,&my_chemistry->F13_fAl2O3 - , my_chemistry->F13_r0FeM - , my_chemistry->F13_r0Mg2SiO4 - , my_chemistry->F13_r0MgSiO3 - , my_chemistry->F13_r0Fe3O4 - , my_chemistry->F13_r0AC - , my_chemistry->F13_r0SiO2D - , my_chemistry->F13_r0Al2O3 + ,&my_chemistry->SN0_N + , my_chemistry->SN0_fSiM + , my_chemistry->SN0_fFeM + , my_chemistry->SN0_fMg2SiO4 + , my_chemistry->SN0_fMgSiO3 + , my_chemistry->SN0_fFe3O4 + , my_chemistry->SN0_fAC + , my_chemistry->SN0_fSiO2D + , my_chemistry->SN0_fMgO + , my_chemistry->SN0_fFeS + , my_chemistry->SN0_fAl2O3 + , my_chemistry->SN0_freforg + , my_chemistry->SN0_fvolorg + , my_chemistry->SN0_fH2Oice + , my_chemistry->SN0_r0SiM + , my_chemistry->SN0_r0FeM + , my_chemistry->SN0_r0Mg2SiO4 + , my_chemistry->SN0_r0MgSiO3 + , my_chemistry->SN0_r0Fe3O4 + , my_chemistry->SN0_r0AC + , my_chemistry->SN0_r0SiO2D + , my_chemistry->SN0_r0MgO + , my_chemistry->SN0_r0FeS + , my_chemistry->SN0_r0Al2O3 + , my_chemistry->SN0_r0reforg + , my_chemistry->SN0_r0volorg + , my_chemistry->SN0_r0H2Oice , my_rates->gr_N ,&my_rates->gr_Size ,&my_rates->gr_dT , my_rates->gr_Td - , my_rates->loc_kpFeM - , my_rates->loc_kpMg2SiO4 - , my_rates->loc_kpMgSiO3 - , my_rates->loc_kpFeS - , my_rates->loc_kpreforg - , my_rates->loc_kpvolorg - , my_rates->loc_kpH2Oice - , my_rates->C30_kpSiM - , my_rates->C30_kpFeM - , my_rates->C30_kpMg2SiO4 - , my_rates->C30_kpMgSiO3 - , my_rates->C30_kpAC - , my_rates->C30_kpSiO2D - , my_rates->C30_kpMgO - , my_rates->C30_kpFeS - , my_rates->C30_kpAl2O3 - , my_rates->F13_kpFeM - , my_rates->F13_kpMg2SiO4 - , my_rates->F13_kpMgSiO3 - , my_rates->F13_kpFe3O4 - , my_rates->F13_kpAC - , my_rates->F13_kpSiO2D - , my_rates->F13_kpAl2O3 + , my_rates->SN0_kpSiM + , my_rates->SN0_kpFeM + , my_rates->SN0_kpMg2SiO4 + , my_rates->SN0_kpMgSiO3 + , my_rates->SN0_kpFe3O4 + , my_rates->SN0_kpAC + , my_rates->SN0_kpSiO2D + , my_rates->SN0_kpMgO + , my_rates->SN0_kpFeS + , my_rates->SN0_kpAl2O3 + , my_rates->SN0_kpreforg + , my_rates->SN0_kpvolorg + , my_rates->SN0_kpH2Oice , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 , SiM_temperature diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index a0468e2d..bf301d4e 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -86,30 +86,22 @@ subroutine cool1d_multi_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice @@ -279,38 +271,30 @@ subroutine cool1d_multi_g( real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdmulti, idsub - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) real*8 logdom, logT(in), logTcmb(in), logrho(in) & , logH(in), logH2I(in), logHDI(in) & , logH2(in), logCI(in), logCII(in), logOI(in) @@ -1036,34 +1020,26 @@ subroutine cool1d_multi_g( if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( - & igrgr, itmask + & immulti, imabund, idspecies, igrgr, itmask & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , metal, metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 & , sgreforg, sgvolorg, sgH2Oice, sgtot @@ -1079,20 +1055,27 @@ subroutine cool1d_multi_g( if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then do i = is+1, ie+1 if ( itmask(i) ) then - dust(i,j,k) = - & SiM (i,j,k) - & + FeM (i,j,k) - & + Mg2SiO4 (i,j,k) - & + MgSiO3 (i,j,k) - & + Fe3O4 (i,j,k) - & + AC (i,j,k) - & + SiO2D (i,j,k) - & + MgO (i,j,k) - & + FeS (i,j,k) - & + Al2O3 (i,j,k) - & + reforg (i,j,k) - & + volorg (i,j,k) - & + H2Oice (i,j,k) + if (idspecies .gt. 0) then + dust(i,j,k) = MgSiO3 (i,j,k) + & + AC (i,j,k) + endif + if (idspecies .gt. 1) then + dust(i,j,k) = dust(i,j,k) + & + SiM (i,j,k) + & + FeM (i,j,k) + & + Mg2SiO4 (i,j,k) + & + Fe3O4 (i,j,k) + & + SiO2D (i,j,k) + & + MgO (i,j,k) + & + FeS (i,j,k) + & + Al2O3 (i,j,k) + endif + if (idspecies .gt. 2) then + dust(i,j,k) = dust(i,j,k) + & + reforg (i,j,k) + & + volorg (i,j,k) + & + H2Oice (i,j,k) + endif endif enddo endif @@ -1150,25 +1133,33 @@ subroutine cool1d_multi_g( if (itdmulti .eq. 0) then mygisrf(i) = gamma_isrf2a * sgtot(i) +!! write(*,*) d(i,j,k), gamma_isrf2a, sgtot(i) !! in UV, absorption coefficient Q ~ 1 (Goldsmith 2001) !! so we use the geometrical cross-section of grains [cgs] !! write(*,*) 'b', mygisrf(i) / dust2gas(i) else + if (idspecies .gt. 0) then + gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) +!! write(*,*) d(i,j,k), gamma_isrf2a, sgMgSiO3(i) + gisrfAC (i) = gamma_isrf2a * sgAC (i) + endif + if (idspecies .gt. 1) then gisrfSiM (i) = gamma_isrf2a * sgSiM (i) gisrfFeM (i) = gamma_isrf2a * sgFeM (i) gisrfMg2SiO4 (i) = gamma_isrf2a * sgMg2SiO4 (i) - gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) gisrfFe3O4 (i) = gamma_isrf2a * sgFe3O4 (i) - gisrfAC (i) = gamma_isrf2a * sgAC (i) gisrfSiO2D (i) = gamma_isrf2a * sgSiO2D (i) gisrfMgO (i) = gamma_isrf2a * sgMgO (i) gisrfFeS (i) = gamma_isrf2a * sgFeS (i) gisrfAl2O3 (i) = gamma_isrf2a * sgAl2O3 (i) + endif + if (idspecies .gt. 2) then gisrfreforg (i) = gamma_isrf2a * sgreforg (i) gisrfvolorg (i) = gamma_isrf2a * sgvolorg (i) gisrfH2Oice (i) = gamma_isrf2a * sgH2Oice (i) + endif endif @@ -1215,33 +1206,45 @@ subroutine cool1d_multi_g( else + if (idspecies .gt. 0) then + gasMgSiO3 (i) = fv2k * sgMgSiO3 (i) + gasAC (i) = fv2k * sgAC (i) + endif + if (idspecies .gt. 1) then gasSiM (i) = fv2k * sgSiM (i) gasFeM (i) = fv2k * sgFeM (i) gasMg2SiO4 (i) = fv2k * sgMg2SiO4 (i) - gasMgSiO3 (i) = fv2k * sgMgSiO3 (i) gasFe3O4 (i) = fv2k * sgFe3O4 (i) - gasAC (i) = fv2k * sgAC (i) gasSiO2D (i) = fv2k * sgSiO2D (i) gasMgO (i) = fv2k * sgMgO (i) gasFeS (i) = fv2k * sgFeS (i) gasAl2O3 (i) = fv2k * sgAl2O3 (i) + endif + if (idspecies .gt. 2) then gasreforg (i) = fv2k * sgreforg (i) gasvolorg (i) = fv2k * sgvolorg (i) gasH2Oice (i) = fv2k * sgH2Oice (i) + endif + if (idspecies .gt. 0) then + gasgr_tMgSiO3 (i) = gasMgSiO3 (i) * fac + gasgr_tAC (i) = gasAC (i) * fac + endif + if (idspecies .gt. 1) then gasgr_tSiM (i) = gasSiM (i) * fac gasgr_tFeM (i) = gasFeM (i) * fac gasgr_tMg2SiO4 (i) = gasMg2SiO4 (i) * fac - gasgr_tMgSiO3 (i) = gasMgSiO3 (i) * fac gasgr_tFe3O4 (i) = gasFe3O4 (i) * fac - gasgr_tAC (i) = gasAC (i) * fac gasgr_tSiO2D (i) = gasSiO2D (i) * fac gasgr_tMgO (i) = gasMgO (i) * fac gasgr_tFeS (i) = gasFeS (i) * fac gasgr_tAl2O3 (i) = gasAl2O3 (i) * fac + endif + if (idspecies .gt. 2) then gasgr_treforg (i) = gasreforg (i) * fac gasgr_tvolorg (i) = gasvolorg (i) * fac gasgr_tH2Oice (i) = gasH2Oice (i) * fac + endif endif @@ -1267,76 +1270,71 @@ subroutine cool1d_multi_g( call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, & mygisrf, myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) - -!! write(*,*) tdust, kptot +!! write(*,*) 'bbt', gasgr_tdust, mygisrf, myisrf +!! & , tdust, kptot else - call calc_tdust_1d_g(tSiM , tgas, mynh, gasgr_tdust, + if (idspecies .gt. 0) then + call calc_tdust_1d_g(tMgSiO3 , tgas, mynh, gasgr_tMgSiO3 , + & gisrfMgSiO3 , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) +!! write(*,*) 'bbS',gasgr_tMgSiO3, gisrfMgSiO3, myisrf +!! & , tMgSiO3, kpMgSiO3 + + call calc_tdust_1d_g(tAC , tgas, mynh, gasgr_tAC , + & gisrfAC , myisrf, itmask, comp2, in, is, ie, j, k + & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) +!! write(*,*) d, gasgr_tAC , gisrfAC , myisrf + endif + + if (idspecies .gt. 1) then + call calc_tdust_1d_g(tSiM , tgas, mynh, gasgr_tSiM , & gisrfSiM , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) - call calc_tdust_1d_g(tFeM , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tFeM , tgas, mynh, gasgr_tFeM , & gisrfFeM , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) - call calc_tdust_1d_g(tMg2SiO4 , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tMg2SiO4 , tgas, mynh, gasgr_tMg2SiO4 , & gisrfMg2SiO4 , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) - call calc_tdust_1d_g(tMgSiO3 , tgas, mynh, gasgr_tdust, - & gisrfMgSiO3 , myisrf, itmask, comp2, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) - - call calc_tdust_1d_g(tFe3O4 , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tFe3O4 , tgas, mynh, gasgr_tFe3O4 , & gisrfFe3O4 , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) - call calc_tdust_1d_g(tAC , tgas, mynh, gasgr_tdust, - & gisrfAC , myisrf, itmask, comp2, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) - - call calc_tdust_1d_g(tSiO2D , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tSiO2D , tgas, mynh, gasgr_tSiO2D , & gisrfSiO2D , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) - call calc_tdust_1d_g(tMgO , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tMgO , tgas, mynh, gasgr_tMgO , & gisrfMgO , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) - call calc_tdust_1d_g(tFeS , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tFeS , tgas, mynh, gasgr_tFeS , & gisrfFeS , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) - call calc_tdust_1d_g(tAl2O3 , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tAl2O3 , tgas, mynh, gasgr_tAl2O3 , & gisrfAl2O3 , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) - - call calc_tdust_1d_g(treforg , tgas, mynh, gasgr_tdust, + endif + + if (idspecies .gt. 2) then + call calc_tdust_1d_g(treforg , tgas, mynh, gasgr_treforg , & gisrfreforg , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) - call calc_tdust_1d_g(tvolorg , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tvolorg , tgas, mynh, gasgr_tvolorg , & gisrfvolorg , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) - call calc_tdust_1d_g(tH2Oice , tgas, mynh, gasgr_tdust, + call calc_tdust_1d_g(tH2Oice , tgas, mynh, gasgr_tH2Oice , & gisrfH2Oice , myisrf, itmask, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) - -! write(*,*) tSiM , kpSiM -! write(*,*) tFeM , kpFeM -! write(*,*) tMg2SiO4 , kpMg2SiO4 -! write(*,*) tMgSiO3 , kpMgSiO3 -! write(*,*) tFe3O4 , kpFe3O4 -! write(*,*) tAC , kpAC -! write(*,*) tSiO2D , kpSiO2D -! write(*,*) tMgO , kpMgO -! write(*,*) tFeS , kpFeS -! write(*,*) tAl2O3 , kpAl2O3 -! write(*,*) treforg , kpreforg -! write(*,*) tvolorg , kpvolorg -! write(*,*) tH2Oice , kpH2Oice + endif endif @@ -1362,27 +1360,45 @@ subroutine cool1d_multi_g( Ldst(i) = - gasgr(i) * (tgas(i) - tdust(i)) & * d(i,j,k) * rhoH(i) -! write(*,*) 'b', gasgr(i) -! & , (tgas(i)-tdust(i)) -! & , d(i,j,k) -! & , rhoH(i) +!! write(*,*) 'b', gasgr(i) +!! & , (tgas(i)-tdust(i)) +!! & , d(i,j,k) +!! & , rhoH(i) else - Ldst(i) = - gasgr(i) * ( - & (tgas(i) - tSiM (i)) - & + (tgas(i) - tFeM (i)) - & + (tgas(i) - tMg2SiO4 (i)) - & + (tgas(i) - tMgSiO3 (i)) - & + (tgas(i) - tFe3O4 (i)) - & + (tgas(i) - tAC (i)) - & + (tgas(i) - tSiO2D (i)) - & + (tgas(i) - tMgO (i)) - & + (tgas(i) - tFeS (i)) - & + (tgas(i) - tAl2O3 (i)) - & + (tgas(i) - treforg (i)) - & + (tgas(i) - tvolorg (i)) - & + (tgas(i) - tH2Oice (i)) + + if (idspecies .gt. 0) then + Ldst(i) = - ( + & gasMgSiO3 (i) * (tgas(i) - tMgSiO3 (i)) + & + gasAC (i) * (tgas(i) - tAC (i)) + & ) * d(i,j,k) * rhoH(i) +!! write(*,*) 'b', gasgr(i) +!! & , (tgas(i)-tMgSiO3 (i)) +!! & , (tgas(i)-tAC (i)) +!! & , d(i,j,k) +!! & , rhoH(i) + endif + + if (idspecies .gt. 1) then + Ldst(i) = - ( + & gasSiM (i) * (tgas(i) - tSiM (i)) + & + gasFeM (i) * (tgas(i) - tFeM (i)) + & + gasMg2SiO4 (i) * (tgas(i) - tMg2SiO4 (i)) + & + gasFe3O4 (i) * (tgas(i) - tFe3O4 (i)) + & + gasSiO2D (i) * (tgas(i) - tSiO2D (i)) + & + gasMgO (i) * (tgas(i) - tMgO (i)) + & + gasFeS (i) * (tgas(i) - tFeS (i)) + & + gasAl2O3 (i) * (tgas(i) - tAl2O3 (i)) + & ) * d(i,j,k) * rhoH(i) + endif + + if (idspecies .gt. 2) then + Ldst(i) = - ( + & gasreforg (i) * (tgas(i) - treforg (i)) + & + gasvolorg (i) * (tgas(i) - tvolorg (i)) + & + gasH2Oice (i) * (tgas(i) - tH2Oice (i)) & ) * d(i,j,k) * rhoH(i) endif + endif edot(i) = edot(i) + Ldst(i) @@ -1416,23 +1432,43 @@ subroutine cool1d_multi_g( if (itdmulti .eq. 0) then alphad(i) = kptot(i) +!! write(*,*) d(i,j,k) +!! & , kptot (i) else - alphad(i) = kpSiM (i) + if (idspecies .gt. 0) then + alphad(i) = kpMgSiO3 (i) + & + kpAC (i) + endif + if (idspecies .gt. 1) then + alphad(i) = alphad(i) + & + kpSiM (i) & + kpFeM (i) & + kpMg2SiO4 (i) - & + kpMgSiO3 (i) & + kpFe3O4 (i) - & + kpAC (i) & + kpSiO2D (i) & + kpMgO (i) & + kpFeS (i) & + kpAl2O3 (i) + endif + if (idspecies .gt. 2) then + alphad(i) = alphad(i) & + kpreforg (i) & + kpvolorg (i) & + kpH2Oice (i) - + endif +!! write(*,*) d(i,j,k) +!! & , kpSiM (i) +!! & , kpFeM (i) +!! & , kpMg2SiO4 (i) +!! & , kpMgSiO3 (i) +!! & , kpFe3O4 (i) +!! & , kpAC (i) +!! & , kpSiO2D (i) +!! & , kpMgO (i) +!! & , kpFeS (i) +!! & , kpAl2O3 (i) endif !! write(*,*) tdust(i), alphad(i), d(i,j,k)*dom*mh diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index db45bccd..39031501 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -75,30 +75,22 @@ subroutine cool_multi_time_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , gasgr2a, gamma_isrf2a & ) @@ -213,38 +205,30 @@ subroutine cool_multi_time_g( real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdmulti, idsub - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) ! grain temperature real*8 tSiM(in), tFeM(in), tMg2SiO4(in) & , tMgSiO3(in), tFe3O4(in), tAC(in) @@ -491,30 +475,22 @@ subroutine cool_multi_time_g( & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index ecdd04b6..4cc06a8e 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -82,7 +82,7 @@ typedef struct /* Select pop III metal/dust model For multi_metals = 0, select a dust model For multi_metals > 0, select a set of dust models */ - int metal_pop3; + int metal_abundances; /* Flag to solve multiple grain species */ int dust_species; @@ -122,30 +122,15 @@ typedef struct /* metal/dust abundance */ - /* Local ISM (Pollack et al. 1994) */ - double loc_XC , loc_XO , loc_XMg, loc_XAl, loc_XSi, loc_XS , loc_XFe; - double loc_fC , loc_fO , loc_fMg, loc_fAl, loc_fSi, loc_fS , loc_fFe; - double loc_fFeM , loc_fMg2SiO4, loc_fMgSiO3 , loc_fFeS - , loc_freforg , loc_fvolorg , loc_fH2Oice ; - double *loc_r0FeM , *loc_r0Mg2SiO4, *loc_r0MgSiO3 , *loc_r0FeS - , *loc_r0reforg , *loc_r0volorg , *loc_r0H2Oice ; - - /* Pop III SN */ - /* normal CCSN 30 Msun */ - double C30_XC , C30_XO , C30_XMg, C30_XAl, C30_XSi, C30_XS , C30_XFe; - double C30_fC , C30_fO , C30_fMg, C30_fAl, C30_fSi, C30_fS , C30_fFe; - double C30_fSiM , C30_fFeM , C30_fMg2SiO4, C30_fMgSiO3 - , C30_fAC , C30_fSiO2D , C30_fMgO , C30_fFeS , C30_fAl2O3; - double *C30_r0SiM , *C30_r0FeM , *C30_r0Mg2SiO4, *C30_r0MgSiO3 - , *C30_r0AC , *C30_r0SiO2D , *C30_r0MgO , *C30_r0FeS , *C30_r0Al2O3; - - /* faint SN 13 Msun */ - double F13_XC , F13_XO , F13_XMg, F13_XAl, F13_XSi, F13_XS , F13_XFe; - double F13_fC , F13_fO , F13_fMg, F13_fAl, F13_fSi, F13_fS , F13_fFe; - double F13_fFeM , F13_fMg2SiO4, F13_fMgSiO3 , F13_fFe3O4 - , F13_fAC , F13_fSiO2D , F13_fAl2O3; - double *F13_r0FeM , *F13_r0Mg2SiO4, *F13_r0MgSiO3 , *F13_r0Fe3O4 - , *F13_r0AC , *F13_r0SiO2D , *F13_r0Al2O3; + int SN0_N; + double *SN0_XC , *SN0_XO , *SN0_XMg, *SN0_XAl, *SN0_XSi, *SN0_XS , *SN0_XFe; + double *SN0_fC , *SN0_fO , *SN0_fMg, *SN0_fAl, *SN0_fSi, *SN0_fS , *SN0_fFe; + double *SN0_fSiM, *SN0_fFeM, *SN0_fMg2SiO4, *SN0_fMgSiO3, *SN0_fFe3O4 + , *SN0_fAC, *SN0_fSiO2D, *SN0_fMgO, *SN0_fFeS, *SN0_fAl2O3 + , *SN0_freforg , *SN0_fvolorg , *SN0_fH2Oice; + double *SN0_r0SiM, *SN0_r0FeM, *SN0_r0Mg2SiO4, *SN0_r0MgSiO3, *SN0_r0Fe3O4 + , *SN0_r0AC, *SN0_r0SiO2D, *SN0_r0MgO, *SN0_r0FeS, *SN0_r0Al2O3 + , *SN0_r0reforg , *SN0_r0volorg , *SN0_r0H2Oice; int NumberOfTemperatureBins; int CaseBRecombination; @@ -513,18 +498,9 @@ typedef struct /* Dust model */ int *gr_N, gr_Size; double gr_dT, *gr_Td; - - /* Local ISM (Pollack et al. 1994) */ - double *loc_kpFeM , *loc_kpMg2SiO4, *loc_kpMgSiO3 , *loc_kpFeS - , *loc_kpreforg , *loc_kpvolorg , *loc_kpH2Oice ; - - /* Pop III dust model */ - double *C30_kpSiM , *C30_kpFeM , *C30_kpMg2SiO4, *C30_kpMgSiO3 - , *C30_kpAC , *C30_kpSiO2D , *C30_kpMgO , *C30_kpFeS , *C30_kpAl2O3; - - /* faint SN 13 Msun */ - double *F13_kpFeM , *F13_kpMg2SiO4, *F13_kpMgSiO3 , *F13_kpFe3O4 - , *F13_kpAC , *F13_kpSiO2D , *F13_kpAl2O3; + double *SN0_kpSiM, *SN0_kpFeM, *SN0_kpMg2SiO4, *SN0_kpMgSiO3, *SN0_kpFe3O4 + , *SN0_kpAC, *SN0_kpSiO2D, *SN0_kpMgO, *SN0_kpFeS, *SN0_kpAl2O3 + , *SN0_kpreforg , *SN0_kpvolorg , *SN0_kpH2Oice; /* UV background data */ UVBtable UVbackground_table; diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 21ed88b0..271ca346 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -502,8 +502,8 @@ void show_parameters(FILE *fp, chemistry_data *my_chemistry) my_chemistry->metal_chemistry); fprintf(fp, "multi_metals = %d\n", my_chemistry->multi_metals); - fprintf(fp, "metal_pop3 = %d\n", - my_chemistry->metal_pop3); + fprintf(fp, "metal_abundances = %d\n", + my_chemistry->metal_abundances); fprintf(fp, "dust_species = %d\n", my_chemistry->dust_species); fprintf(fp, "dust_temperature_multi = %d\n", diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 93093916..6bc3b13b 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -99,30 +99,22 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , h2dustSa, h2dustCa, grogra & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 @@ -362,37 +354,30 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_dD, grain_dT & , Hgrain(grain_Size), Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdmulti, idsub - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO, C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) real*8 grogra(nratec) real*8 kdSiM , kdFeM , kdMg2SiO4 @@ -419,68 +404,80 @@ subroutine lookup_cool_rates0d(output, dtit, !======================================================================= if ( ispecies .gt. 0 ) then - de = dsp( 1) - HI = dsp( 2) - HII = dsp( 3) - HeI = dsp( 4) - HeII = dsp( 5) - HeIII = dsp( 6) + de = dsp( 1) + HI = dsp( 2) + HII = dsp( 3) + HeI = dsp( 4) + HeII = dsp( 5) + HeIII = dsp( 6) endif if ( ispecies .gt. 1 ) then - HM = dsp( 7) - H2I = dsp( 8) - H2II = dsp( 9) + HM = dsp( 7) + H2I = dsp( 8) + H2II = dsp( 9) endif if ( ispecies .gt. 2 ) then - DI = dsp(10) - DII = dsp(11) - HDI = dsp(12) + DI = dsp(10) + DII = dsp(11) + HDI = dsp(12) endif if ( ispecies .gt. 3 ) then - DM = dsp(13) - HDII = dsp(14) - HeHII = dsp(15) + DM = dsp(13) + HDII = dsp(14) + HeHII = dsp(15) endif if (metal .gt. 1.d-9 * d) then if ( imchem .eq. 1 ) then - CI = dsp(16) - CII = dsp(17) - CO = dsp(18) - CO2 = dsp(19) - OI = dsp(20) - OH = dsp(21) - H2O = dsp(22) - O2 = dsp(23) - SiI = dsp(24) - SiOI = dsp(25) - SiO2I = dsp(26) - CH = dsp(27) - CH2 = dsp(28) - COII = dsp(29) - OII = dsp(30) - OHII = dsp(31) - H2OII = dsp(32) - H3OII = dsp(33) - O2II = dsp(34) -!! endif -!! if ( igrgr .eq. 1 ) then - Mg = dsp(35) - Al = dsp(36) - S = dsp(37) - Fe = dsp(38) - SiM = dsp(39) - FeM = dsp(40) - Mg2SiO4 = dsp(41) - MgSiO3 = dsp(42) - Fe3O4 = dsp(43) - AC = dsp(44) - SiO2D = dsp(45) - MgO = dsp(46) - FeS = dsp(47) - Al2O3 = dsp(48) - reforg = dsp(49) - volorg = dsp(50) - H2Oice = dsp(51) + CI = dsp(16) + CII = dsp(17) + CO = dsp(18) + CO2 = dsp(19) + OI = dsp(20) + OH = dsp(21) + H2O = dsp(22) + O2 = dsp(23) + SiI = dsp(24) + SiOI = dsp(25) + SiO2I = dsp(26) + CH = dsp(27) + CH2 = dsp(28) + COII = dsp(29) + OII = dsp(30) + OHII = dsp(31) + H2OII = dsp(32) + H3OII = dsp(33) + O2II = dsp(34) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg = dsp(35) + endif + if (idspecies .gt. 1) then + Al = dsp(36) + S = dsp(37) + Fe = dsp(38) + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + MgSiO3 = dsp(39) + AC = dsp(40) + endif + if (idspecies .gt. 1) then + SiM = dsp(41) + FeM = dsp(42) + Mg2SiO4 = dsp(43) + Fe3O4 = dsp(44) + SiO2D = dsp(45) + MgO = dsp(46) + FeS = dsp(47) + Al2O3 = dsp(48) + endif + if (idspecies .gt. 2) then + reforg = dsp(49) + volorg = dsp(50) + H2Oice = dsp(51) + endif endif endif e = dsp(i_eng) @@ -570,30 +567,22 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice @@ -669,31 +658,23 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 - & , h2dustSa, h2dustCa, rhoH, grogra + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice + & , h2dustSa, h2dustCa, rhoH, grogra, dtit & , kdSiM, kdFeM, kdMg2SiO4 & , kdMgSiO3, kdFe3O4, kdAC, kdSiO2D, kdMgO, kdFeS & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice @@ -1091,14 +1072,24 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz42 * H2OII / 18._DKIND & + kz51 * CI / 12._DKIND endif - if(igrgr .eq. 1) then - scoef = scoef + 2._DKIND * ( - & kdMg2SiO4 * 3._DKIND - & + kdMgSiO3 * 2._DKIND - & + kdFe3O4 * 4._DKIND - & + kdMgO - & + kdAl2O3 * 3._DKIND - & ) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + scoef = scoef + 2._DKIND * + & kdMgSiO3 * 2._DKIND + + endif + if (idspecies .gt. 1) then + scoef = scoef + 2._DKIND * ( + & kdMg2SiO4 * 3._DKIND + & + kdFe3O4 * 4._DKIND + & + kdMgO + & + kdAl2O3 * 3._DKIND + & ) + endif + if (idspecies .gt. 2) then + acoef = acoef + & + kdvolorg / H2I * 2._DKIND * 2._DKIND + endif endif endif dspdot(8) = dspdot(8) + (scoef - acoef * H2I) @@ -1286,10 +1277,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz28 * OH / 17._DKIND & + kz29 * O2 / 32._DKIND & + kz51 * H2I / 2._DKIND - if(igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then acoef = acoef & + kdAC / CI * 12._DKIND endif + endif dspdot(16) = dspdot(16) + (scoef - acoef * CI) @@ -1317,6 +1310,13 @@ subroutine lookup_cool_rates0d(output, dtit, & ) acoef = 0._DKIND & + kz26 * OH / 17._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 2) then + acoef = acoef + & + kdreforg / CO * 17._DKIND * 0.5_DKIND + & + kdvolorg / CO * 17._DKIND + endif + endif dspdot(18) = dspdot(18) + (scoef - acoef * CO) @@ -1390,13 +1390,22 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = 0._DKIND & + kz18 * HI & + kz35 * HII - if(igrgr .eq. 1) then - acoef = acoef - & + kdMg2SiO4 / H2O * 18._DKIND * 3._DKIND - & + kdMgSiO3 / H2O * 18._DKIND * 2._DKIND - & + kdFe3O4 / H2O * 18._DKIND * 4._DKIND - & + kdMgO / H2O * 18._DKIND - & + kdAl2O3 / H2O * 18._DKIND * 3._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + acoef = acoef + & + kdMgSiO3 / H2O * 18._DKIND * 2._DKIND + endif + if (idspecies .gt. 1) then + acoef = acoef + & + kdMg2SiO4 / H2O * 18._DKIND * 3._DKIND + & + kdFe3O4 / H2O * 18._DKIND * 4._DKIND + & + kdMgO / H2O * 18._DKIND + & + kdAl2O3 / H2O * 18._DKIND * 3._DKIND + endif + if (idspecies .gt. 2) then + acoef = acoef + & + kdH2Oice / H2O * 18._DKIND + endif endif dspdot(22) = dspdot(22) + (scoef - acoef * H2O) @@ -1425,10 +1434,12 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = 0._DKIND & + kz52 * OH / 17._DKIND & + kz53 * O2 / 32._DKIND - if (igrgr .eq. 1) then - acoef = acoef - & + kdSiM / SiI * 28._DKIND - endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 1) then + acoef = acoef + & + kdSiM / SiI * 28._DKIND + endif + endif dspdot(24) = dspdot(24) + (scoef - acoef * SiI) @@ -1441,10 +1452,15 @@ subroutine lookup_cool_rates0d(output, dtit, & ) acoef = 0._DKIND & + kz54 * OH / 17._DKIND - if(igrgr .eq. 1) then - acoef = acoef - & + kdMg2SiO4 / SiOI * 44._DKIND - & + kdMgSiO3 / SiOI * 44._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + acoef = acoef + & + kdMgSiO3 / SiOI * 44._DKIND + endif + if (idspecies .gt. 1) then + acoef = acoef + & + kdMg2SiO4 / SiOI * 44._DKIND + endif endif dspdot(25) = dspdot(25) + (scoef - acoef * SiOI) @@ -1456,9 +1472,11 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz54 * SiOI * OH / 748._DKIND & ) acoef = 0._DKIND - if(igrgr .eq. 1) then - acoef = acoef - & + kdSiO2D / SiO2I * 60._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 1) then + acoef = acoef + & + kdSiO2D / SiO2I * 60._DKIND + endif endif dspdot(26) = dspdot(26) + (scoef - acoef * SiO2I) @@ -1487,6 +1505,12 @@ subroutine lookup_cool_rates0d(output, dtit, & ) acoef = 0._DKIND & + kz16 * HI + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 2) then + acoef = acoef + & + kdreforg / CH2 * 14._DKIND * 0.5_DKIND + endif + endif dspdot(28) = dspdot(28) + (scoef - acoef * CH2) @@ -1565,25 +1589,26 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(34) = dspdot(34) + (scoef - acoef * O2II) - endif - -! --- (D4) Now do dust species --- -! - if ( (igrgr .eq. 1) - & .and. (metal .gt. 1.d-9 * d) ) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then C***** Mg ********** scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kdMg2SiO4 / Mg * 24._DKIND * 2._DKIND & + kdMgSiO3 / Mg * 24._DKIND - & + kdMgO / Mg * 24._DKIND + if (idspecies .gt. 1) then + acoef = acoef + & + kdMg2SiO4 / Mg * 24._DKIND * 2._DKIND + & + kdMgO / Mg * 24._DKIND + endif dspdot(35) = dspdot(35) + (scoef - acoef * Mg) + endif + if (idspecies .gt. 1) then C***** Al ********** scoef = 0._DKIND acoef = 0._DKIND @@ -1615,64 +1640,76 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(38) = dspdot(38) + (scoef - acoef * Fe) + endif + endif -C***** SiM ********** - scoef = 0._DKIND + endif + +! --- (D4) Now do dust species --- +! + if ( ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) + & .and. (metal .gt. 1.d-9 * d) ) then + + if (idspecies .gt. 0) then +C***** MgSiO3 ********** + scoef = 0._DKIND scoef = scoef - & + kdSiM * 28._DKIND + & + kdMgSiO3 * 100._DKIND acoef = 0._DKIND - dspdot(39) = dspdot(39) + (scoef - acoef * SiM) + dspdot(39) = dspdot(39) + (scoef - acoef * MgSiO3) -C***** FeM ********** - scoef = 0._DKIND +C***** AC ********** + scoef = 0._DKIND scoef = scoef - & + kdFeM * 56._DKIND + & + kdAC * 12._DKIND acoef = 0._DKIND - dspdot(40) = dspdot(40) + (scoef - acoef * FeM) + dspdot(40) = dspdot(40) + (scoef - acoef * AC) + endif -C***** Mg2SiO4 ********** + if (idspecies .gt. 1) then +C***** SiM ********** scoef = 0._DKIND scoef = scoef - & + kdMg2SiO4 * 140._DKIND + & + kdSiM * 28._DKIND acoef = 0._DKIND - dspdot(41) = dspdot(41) + (scoef - acoef * Mg2SiO4) + dspdot(41) = dspdot(41) + (scoef - acoef * SiM) -C***** MgSiO3 ********** - scoef = 0._DKIND +C***** FeM ********** + scoef = 0._DKIND scoef = scoef - & + kdMgSiO3 * 100._DKIND + & + kdFeM * 56._DKIND acoef = 0._DKIND - dspdot(42) = dspdot(42) + (scoef - acoef * MgSiO3) + dspdot(42) = dspdot(42) + (scoef - acoef * FeM) -C***** Fe3O4 ********** - scoef = 0._DKIND +C***** Mg2SiO4 ********** + scoef = 0._DKIND scoef = scoef - & + kdFe3O4 * 232._DKIND + & + kdMg2SiO4 * 140._DKIND acoef = 0._DKIND - dspdot(43) = dspdot(43) + (scoef - acoef * Fe3O4) + dspdot(43) = dspdot(43) + (scoef - acoef * Mg2SiO4) -C***** AC ********** +C***** Fe3O4 ********** scoef = 0._DKIND scoef = scoef - & + kdAC * 12._DKIND + & + kdFe3O4 * 232._DKIND acoef = 0._DKIND - dspdot(44) = dspdot(44) + (scoef - acoef * AC) + dspdot(44) = dspdot(44) + (scoef - acoef * Fe3O4) @@ -1715,7 +1752,9 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(48) = dspdot(48) + (scoef - acoef * Al2O3) + endif + if (idspecies .gt. 2) then C***** reforg ********** scoef = 0._DKIND scoef = scoef @@ -1745,6 +1784,7 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(51) = dspdot(51) + (scoef - acoef * H2Oice) + endif endif diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index b4b0fa60..f5276a0d 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -50,7 +50,7 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.metal_chemistry = FALSE; my_chemistry.grain_growth = FALSE; my_chemistry.multi_metals = FALSE; - my_chemistry.metal_pop3 = FALSE; + my_chemistry.metal_abundances = FALSE; my_chemistry.dust_species = 0; my_chemistry.dust_temperature_multi = FALSE; my_chemistry.dust_sublimation = TRUE; diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index aae1269c..2e7b89cc 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -137,39 +137,23 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , int *grain_N, int *grain_Size , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain - , int *immulti, int *impop3, int *idspecies, int *itdmulti, int *idsub + , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 - , double *loc_XC , double *loc_XO, double *loc_XMg, double *loc_XAl - , double *loc_XSi, double *loc_XS, double *loc_XFe - , double *loc_fC , double *loc_fO, double *loc_fMg, double *loc_fAl - , double *loc_fSi, double *loc_fS, double *loc_fFe - , double *C30_XC , double *C30_XO, double *C30_XMg, double *C30_XAl - , double *C30_XSi, double *C30_XS, double *C30_XFe - , double *C30_fC , double *C30_fO, double *C30_fMg, double *C30_fAl - , double *C30_fSi, double *C30_fS, double *C30_fFe - , double *F13_XC , double *F13_XO, double *F13_XMg, double *F13_XAl - , double *F13_XSi, double *F13_XS, double *F13_XFe - , double *F13_fC , double *F13_fO, double *F13_fMg, double *F13_fAl - , double *F13_fSi, double *F13_fS, double *F13_fFe - , double *loc_fFeM , double *loc_fMg2SiO4, double *loc_fMgSiO3 , double *loc_fFeS - , double *loc_freforg , double *loc_fvolorg , double *loc_fH2Oice - , double *loc_r0FeM , double *loc_r0Mg2SiO4, double *loc_r0MgSiO3 , double *loc_r0FeS - , double *loc_r0reforg , double *loc_r0volorg , double *loc_r0H2Oice - , double *C30_fSiM, double *C30_fFeM, double *C30_fMg2SiO4, double *C30_fMgSiO3 - , double *C30_fAC, double *C30_fSiO2D, double *C30_fMgO, double *C30_fFeS, double *C30_fAl2O3 - , double *C30_r0SiM, double *C30_r0FeM, double *C30_r0Mg2SiO4, double *C30_r0MgSiO3 - , double *C30_r0AC, double *C30_r0SiO2D, double *C30_r0MgO, double *C30_r0FeS, double *C30_r0Al2O3 - , double *F13_fFeM, double *F13_fMg2SiO4, double *F13_fMgSiO3, double *F13_fFe3O4 - , double *F13_fAC , double *F13_fSiO2D , double *F13_fAl2O3 - , double *F13_r0FeM, double *F13_r0Mg2SiO4, double *F13_r0MgSiO3, double *F13_r0Fe3O4 - , double *F13_r0AC , double *F13_r0SiO2D , double *F13_r0Al2O3 + , int *SN0_N + , double *SN0_XC , double *SN0_XO, double *SN0_XMg, double *SN0_XAl + , double *SN0_XSi, double *SN0_XS, double *SN0_XFe + , double *SN0_fC , double *SN0_fO, double *SN0_fMg, double *SN0_fAl + , double *SN0_fSi, double *SN0_fS, double *SN0_fFe + , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 + , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 + , double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice + , double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4 + , double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3 + , double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td - , double *loc_kpFeM , double *loc_kpMg2SiO4, double *loc_kpMgSiO3 , double *loc_kpFeS - , double *loc_kpreforg , double *loc_kpvolorg , double *loc_kpH2Oice - , double *C30_kpSiM, double *C30_kpFeM, double *C30_kpMg2SiO4, double *C30_kpMgSiO3 - , double *C30_kpAC, double *C30_kpSiO2D, double *C30_kpMgO, double *C30_kpFeS, double *C30_kpAl2O3 - , double *F13_kpFeM, double *F13_kpMg2SiO4, double *F13_kpMgSiO3, double *F13_kpFe3O4 - , double *F13_kpAC , double *F13_kpSiO2D , double *F13_kpAl2O3 + , double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4 + , double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3 + , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra ); @@ -636,128 +620,71 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->Ograin , my_rates->Lgrain ,&my_chemistry->multi_metals - ,&my_chemistry->metal_pop3 + ,&my_chemistry->metal_abundances ,&my_chemistry->dust_species ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc , my_fields->metal_C30 , my_fields->metal_F13 - ,&my_chemistry->loc_XC - ,&my_chemistry->loc_XO - ,&my_chemistry->loc_XMg - ,&my_chemistry->loc_XAl - ,&my_chemistry->loc_XSi - ,&my_chemistry->loc_XS - ,&my_chemistry->loc_XFe - ,&my_chemistry->loc_fC - ,&my_chemistry->loc_fO - ,&my_chemistry->loc_fMg - ,&my_chemistry->loc_fAl - ,&my_chemistry->loc_fSi - ,&my_chemistry->loc_fS - ,&my_chemistry->loc_fFe - ,&my_chemistry->C30_XC - ,&my_chemistry->C30_XO - ,&my_chemistry->C30_XMg - ,&my_chemistry->C30_XAl - ,&my_chemistry->C30_XSi - ,&my_chemistry->C30_XS - ,&my_chemistry->C30_XFe - ,&my_chemistry->C30_fC - ,&my_chemistry->C30_fO - ,&my_chemistry->C30_fMg - ,&my_chemistry->C30_fAl - ,&my_chemistry->C30_fSi - ,&my_chemistry->C30_fS - ,&my_chemistry->C30_fFe - ,&my_chemistry->F13_XC - ,&my_chemistry->F13_XO - ,&my_chemistry->F13_XMg - ,&my_chemistry->F13_XAl - ,&my_chemistry->F13_XSi - ,&my_chemistry->F13_XS - ,&my_chemistry->F13_XFe - ,&my_chemistry->F13_fC - ,&my_chemistry->F13_fO - ,&my_chemistry->F13_fMg - ,&my_chemistry->F13_fAl - ,&my_chemistry->F13_fSi - ,&my_chemistry->F13_fS - ,&my_chemistry->F13_fFe - ,&my_chemistry->loc_fFeM - ,&my_chemistry->loc_fMg2SiO4 - ,&my_chemistry->loc_fMgSiO3 - ,&my_chemistry->loc_fFeS - ,&my_chemistry->loc_freforg - ,&my_chemistry->loc_fvolorg - ,&my_chemistry->loc_fH2Oice - , my_chemistry->loc_r0FeM - , my_chemistry->loc_r0Mg2SiO4 - , my_chemistry->loc_r0MgSiO3 - , my_chemistry->loc_r0FeS - , my_chemistry->loc_r0reforg - , my_chemistry->loc_r0volorg - , my_chemistry->loc_r0H2Oice - ,&my_chemistry->C30_fSiM - ,&my_chemistry->C30_fFeM - ,&my_chemistry->C30_fMg2SiO4 - ,&my_chemistry->C30_fMgSiO3 - ,&my_chemistry->C30_fAC - ,&my_chemistry->C30_fSiO2D - ,&my_chemistry->C30_fMgO - ,&my_chemistry->C30_fFeS - ,&my_chemistry->C30_fAl2O3 - , my_chemistry->C30_r0SiM - , my_chemistry->C30_r0FeM - , my_chemistry->C30_r0Mg2SiO4 - , my_chemistry->C30_r0MgSiO3 - , my_chemistry->C30_r0AC - , my_chemistry->C30_r0SiO2D - , my_chemistry->C30_r0MgO - , my_chemistry->C30_r0FeS - , my_chemistry->C30_r0Al2O3 - ,&my_chemistry->F13_fFeM - ,&my_chemistry->F13_fMg2SiO4 - ,&my_chemistry->F13_fMgSiO3 - ,&my_chemistry->F13_fFe3O4 - ,&my_chemistry->F13_fAC - ,&my_chemistry->F13_fSiO2D - ,&my_chemistry->F13_fAl2O3 - , my_chemistry->F13_r0FeM - , my_chemistry->F13_r0Mg2SiO4 - , my_chemistry->F13_r0MgSiO3 - , my_chemistry->F13_r0Fe3O4 - , my_chemistry->F13_r0AC - , my_chemistry->F13_r0SiO2D - , my_chemistry->F13_r0Al2O3 + ,&my_chemistry->SN0_N + , my_chemistry->SN0_XC + , my_chemistry->SN0_XO + , my_chemistry->SN0_XMg + , my_chemistry->SN0_XAl + , my_chemistry->SN0_XSi + , my_chemistry->SN0_XS + , my_chemistry->SN0_XFe + , my_chemistry->SN0_fC + , my_chemistry->SN0_fO + , my_chemistry->SN0_fMg + , my_chemistry->SN0_fAl + , my_chemistry->SN0_fSi + , my_chemistry->SN0_fS + , my_chemistry->SN0_fFe + , my_chemistry->SN0_fSiM + , my_chemistry->SN0_fFeM + , my_chemistry->SN0_fMg2SiO4 + , my_chemistry->SN0_fMgSiO3 + , my_chemistry->SN0_fFe3O4 + , my_chemistry->SN0_fAC + , my_chemistry->SN0_fSiO2D + , my_chemistry->SN0_fMgO + , my_chemistry->SN0_fFeS + , my_chemistry->SN0_fAl2O3 + , my_chemistry->SN0_freforg + , my_chemistry->SN0_fvolorg + , my_chemistry->SN0_fH2Oice + , my_chemistry->SN0_r0SiM + , my_chemistry->SN0_r0FeM + , my_chemistry->SN0_r0Mg2SiO4 + , my_chemistry->SN0_r0MgSiO3 + , my_chemistry->SN0_r0Fe3O4 + , my_chemistry->SN0_r0AC + , my_chemistry->SN0_r0SiO2D + , my_chemistry->SN0_r0MgO + , my_chemistry->SN0_r0FeS + , my_chemistry->SN0_r0Al2O3 + , my_chemistry->SN0_r0reforg + , my_chemistry->SN0_r0volorg + , my_chemistry->SN0_r0H2Oice , my_rates->gr_N ,&my_rates->gr_Size ,&my_rates->gr_dT , my_rates->gr_Td - , my_rates->loc_kpFeM - , my_rates->loc_kpMg2SiO4 - , my_rates->loc_kpMgSiO3 - , my_rates->loc_kpFeS - , my_rates->loc_kpreforg - , my_rates->loc_kpvolorg - , my_rates->loc_kpH2Oice - , my_rates->C30_kpSiM - , my_rates->C30_kpFeM - , my_rates->C30_kpMg2SiO4 - , my_rates->C30_kpMgSiO3 - , my_rates->C30_kpAC - , my_rates->C30_kpSiO2D - , my_rates->C30_kpMgO - , my_rates->C30_kpFeS - , my_rates->C30_kpAl2O3 - , my_rates->F13_kpFeM - , my_rates->F13_kpMg2SiO4 - , my_rates->F13_kpMgSiO3 - , my_rates->F13_kpFe3O4 - , my_rates->F13_kpAC - , my_rates->F13_kpSiO2D - , my_rates->F13_kpAl2O3 + , my_rates->SN0_kpSiM + , my_rates->SN0_kpFeM + , my_rates->SN0_kpMg2SiO4 + , my_rates->SN0_kpMgSiO3 + , my_rates->SN0_kpFe3O4 + , my_rates->SN0_kpAC + , my_rates->SN0_kpSiO2D + , my_rates->SN0_kpMgO + , my_rates->SN0_kpFeS + , my_rates->SN0_kpAl2O3 + , my_rates->SN0_kpreforg + , my_rates->SN0_kpvolorg + , my_rates->SN0_kpH2Oice , my_rates->h2dustS , my_rates->h2dustC , my_rates->gas_grain2 diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index abfbcf16..d47257b8 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -100,42 +100,26 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_XC , loc_XO, loc_XMg, loc_XAl - & , loc_XSi, loc_XS, loc_XFe - & , loc_fC , loc_fO, loc_fMg, loc_fAl - & , loc_fSi, loc_fS, loc_fFe - & , C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe - & , C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe - & , F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - & , F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_XC , SN0_XO, SN0_XMg, SN0_XAl + & , SN0_XSi, SN0_XS, SN0_XFe + & , SN0_fC , SN0_fO, SN0_fMg, SN0_fAl + & , SN0_fSi, SN0_fS, SN0_fFe + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , h2dustSa, h2dustCa, gasgr2a, gamma_isrf2a, grogra & ) @@ -350,50 +334,36 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_dD, grain_dT & , Hgrain(grain_Size), Tgrain(grain_Size) & , Ograin(grain_Size), Lgrain(grain_Size) - integer immulti, impop3, idspecies, itdmulti, idsub - real*8 loc_XC , loc_XO, loc_XMg, loc_XAl - & , loc_XSi, loc_XS, loc_XFe - real*8 loc_fC , loc_fO, loc_fMg, loc_fAl - & , loc_fSi, loc_fS, loc_fFe - real*8 C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe - real*8 C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe - real*8 F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_XC (SN0_N), SN0_XO(SN0_N), SN0_XMg(SN0_N) + & , SN0_XAl(SN0_N), SN0_XSi(SN0_N), SN0_XS(SN0_N) + & , SN0_XFe(SN0_N) + real*8 SN0_fC (SN0_N), SN0_fO(SN0_N), SN0_fMg(SN0_N) + & , SN0_fAl(SN0_N), SN0_fSi(SN0_N), SN0_fS(SN0_N) + & , SN0_fFe(SN0_N) + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) real*8 gasgr2a(nratec), gamma_isrf2a real*8 avgsighi, avgsighei, avgsigheii @@ -622,20 +592,13 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi - & , loc_XS, loc_XFe - & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi - & , loc_fS, loc_fFe - & , C30_XC, C30_XO, C30_XMg, C30_XAl, C30_XSi - & , C30_XS, C30_XFe - & , C30_fC, C30_fO, C30_fMg, C30_fAl, C30_fSi - & , C30_fS, C30_fFe - & , F13_XC, F13_XO, F13_XMg, F13_XAl, F13_XSi - & , F13_XS, F13_XFe - & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi - & , F13_fS, F13_fFe + & , SN0_N + & , SN0_XC, SN0_XO, SN0_XMg, SN0_XAl, SN0_XSi + & , SN0_XS, SN0_XFe + & , SN0_fC, SN0_fO, SN0_fMg, SN0_fAl, SN0_fSi + & , SN0_fS, SN0_fFe & ) #endif @@ -647,45 +610,44 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, - & imchem, igrgr, - & DM, HDII, HeHII, - & CI, CII, CO, CO2, - & OI, OH, H2O, O2, - & SiI, SiOI, SiO2I, - & CH, CH2, COII, OII, - & OHII, H2OII, H3OII, O2II, - & Mg, Al, S, Fe, - & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, - & AC, SiO2D, MgO, FeS, Al2O3, - & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdmulti, idsub, - & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, - & aye**(-3)) + & aye**(-3) + & , DM, HDII, HeHII + & , imabund, imchem, idspecies, immulti + & , igrgr, idsub + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal_loc, metal_C30, metal_F13) endif !! write(*,*) 'CHECK1', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 #ifdef ABUNDANCE_CORRECTION call ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, - & imchem, igrgr, - & DM, HDII, HeHII, - & CI, CII, CO, CO2, - & OI, OH, H2O, O2, - & SiI, SiOI, SiO2I, - & CH, CH2, COII, OII, - & OHII, H2OII, H3OII, O2II, - & Mg, Al, S, Fe, - & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, - & AC, SiO2D, MgO, FeS, Al2O3, - & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdmulti, - & idsub, - & metal_loc, metal_C30, metal_F13, + & HM, H2I, H2II, DI, DII, HDI, metal, dust, & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal) + & in, jn, kn, ispecies, imetal, idustfield + & , DM, HDII, HeHII + & , imabund, imchem, idspecies, immulti + & , igrgr, idsub + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal_loc, metal_C30, metal_F13) #endif !! write(*,*) 'CHECK2', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 @@ -870,30 +832,22 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice @@ -968,31 +922,23 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 - & , h2dustSa, h2dustCa, rhoH, grogra + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice + & , h2dustSa, h2dustCa, rhoH, grogra, dt & , kdSiM, kdFeM, kdMg2SiO4 & , kdMgSiO3, kdFe3O4, kdAC, kdSiO2D, kdMgO, kdFeS & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice @@ -1299,7 +1245,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask - & , DM, HDII, HeHII, imetal, metal, imchem, igrgr + & , DM, HDII, HeHII, imetal, metal + & , imchem, idspecies, igrgr, idsub & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 & , SiI, SiOI, SiO2I @@ -1370,9 +1317,18 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (ispecies .gt. 2) nsp = nsp + 3 if (ispecies .gt. 3) nsp = nsp + 3 if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then -!! if (imchem .eq. 1) nsp = nsp + 19 -!! if (igrgr .eq. 1) nsp = nsp + 14 - if (imchem .eq. 1) nsp = nsp + 36 + if (imchem .eq. 1) then + nsp = nsp + 19 + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) nsp = nsp + 1 + if (idspecies .gt. 1) nsp = nsp + 3 + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) nsp = nsp + 2 + if (idspecies .gt. 1) nsp = nsp + 8 + if (idspecies .gt. 2) nsp = nsp + 3 + endif endif nsp = nsp + imp_eng allocate(idsp(nsp)) @@ -1427,27 +1383,39 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(32) = H2OII(i,j,k) dsp(33) = H3OII(i,j,k) dsp(34) = O2II(i,j,k) -!! endif -!! if ( igrgr .eq. 1 ) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then dsp(35) = Mg(i,j,k) + endif + if (idspecies .gt. 1) then dsp(36) = Al(i,j,k) dsp(37) = S(i,j,k) dsp(38) = Fe(i,j,k) - dsp(39) = SiM(i,j,k) - dsp(40) = FeM(i,j,k) - dsp(41) = Mg2SiO4(i,j,k) - dsp(42) = MgSiO3(i,j,k) - dsp(43) = Fe3O4(i,j,k) - dsp(44) = AC(i,j,k) + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + dsp(39) = MgSiO3(i,j,k) + dsp(40) = AC(i,j,k) + endif + if (idspecies .gt. 1) then + dsp(41) = SiM(i,j,k) + dsp(42) = FeM(i,j,k) + dsp(43) = Mg2SiO4(i,j,k) + dsp(44) = Fe3O4(i,j,k) dsp(45) = SiO2D(i,j,k) dsp(46) = MgO(i,j,k) dsp(47) = FeS(i,j,k) dsp(48) = Al2O3(i,j,k) + endif + if (idspecies .gt. 2) then dsp(49) = reforg(i,j,k) dsp(50) = volorg(i,j,k) dsp(51) = H2Oice(i,j,k) endif endif + endif dsp(i_eng) = e(i,j,k) id = 0 @@ -1476,18 +1444,46 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo endif if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then - do isp = 16, 34 - id = id + 1 - idsp(id) = isp - enddo -!! endif -!! if (igrgr .eq. 1) then - do isp = 35, 51 - id = id + 1 - idsp(id) = isp - enddo - endif + if (imchem .eq. 1) then + do isp = 16, 34 + id = id + 1 + idsp(id) = isp + enddo + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + do isp = 35, 35 + id = id + 1 + idsp(id) = isp + enddo + endif + if (idspecies .gt. 1) then + do isp = 36, 38 + id = id + 1 + idsp(id) = isp + enddo + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + do isp = 39, 40 + id = id + 1 + idsp(id) = isp + enddo + endif + if (idspecies .gt. 1) then + do isp = 41, 48 + id = id + 1 + idsp(id) = isp + enddo + endif + if (idspecies .gt. 2) then + do isp = 49, 51 + id = id + 1 + idsp(id) = isp + enddo + endif + endif endif if ( imp_eng .eq.1 ) then id = id + 1 @@ -1532,17 +1528,29 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, write(6,*) CH(i,j,k), CH2(i,j,k), COII(i,j,k) write(6,*) OII(i,j,k), OHII(i,j,k), H2OII(i,j,k) & , H3OII(i,j,k), O2II(i,j,k) -!! endif -!! if ( igrgr .eq. 1 ) then - write(6,*) Mg(i,j,k), Al(i,j,k) - & , S(i,j,k), Fe(i,j,k) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + write(6,*) Mg(i,j,k) + endif + if (idspecies .gt. 1) then + write(6,*) Al(i,j,k), S(i,j,k), Fe(i,j,k) + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + write(6,*) MgSiO3(i,j,k), AC(i,j,k) + endif + if (idspecies .gt. 1) then write(6,*) SiM(i,j,k), FeM(i,j,k) - & , Mg2SiO4(i,j,k), MgSiO3(i,j,k) - & , Fe3O4(i,j,k) - write(6,*) AC(i,j,k), SiO2D(i,j,k), MgO(i,j,k) + & , Mg2SiO4(i,j,k), Fe3O4(i,j,k) + write(6,*) SiO2D(i,j,k), MgO(i,j,k) & , FeS(i,j,k), Al2O3(i,j,k) + endif + if (idspecies .gt. 2) then write(6,*) reforg(i,j,k) & , volorg(i,j,k), H2Oice(i,j,k) + endif endif endif if ( imetal .eq. 1 ) then @@ -1676,30 +1684,22 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , h2dustSa, h2dustCa, grogra & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) @@ -1825,30 +1825,22 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , h2dustSa, h2dustCa, grogra & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) @@ -2001,68 +1993,80 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo if ( ispecies .gt. 0 ) then - de(i,j,k) = dsp( 1) - HI(i,j,k) = dsp( 2) - HII(i,j,k) = dsp( 3) - HeI(i,j,k) = dsp( 4) - HeII(i,j,k) = dsp( 5) - HeIII(i,j,k) = dsp( 6) + de(i,j,k) = dsp( 1) + HI(i,j,k) = dsp( 2) + HII(i,j,k) = dsp( 3) + HeI(i,j,k) = dsp( 4) + HeII(i,j,k) = dsp( 5) + HeIII(i,j,k) = dsp( 6) endif if ( ispecies .gt. 1 ) then - HM(i,j,k) = dsp( 7) - H2I(i,j,k) = dsp( 8) - H2II(i,j,k) = dsp( 9) + HM(i,j,k) = dsp( 7) + H2I(i,j,k) = dsp( 8) + H2II(i,j,k) = dsp( 9) endif if ( ispecies .gt. 2 ) then - DI(i,j,k) = dsp(10) - DII(i,j,k) = dsp(11) - HDI(i,j,k) = dsp(12) + DI(i,j,k) = dsp(10) + DII(i,j,k) = dsp(11) + HDI(i,j,k) = dsp(12) endif if ( ispecies .gt. 3 ) then - DM(i,j,k) = dsp(13) - HDII(i,j,k) = dsp(14) - HeHII(i,j,k) = dsp(15) + DM(i,j,k) = dsp(13) + HDII(i,j,k) = dsp(14) + HeHII(i,j,k) = dsp(15) endif if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if ( imchem .eq. 1 ) then - CI(i,j,k) = dsp(16) - CII(i,j,k) = dsp(17) - CO(i,j,k) = dsp(18) - CO2(i,j,k) = dsp(19) - OI(i,j,k) = dsp(20) - OH(i,j,k) = dsp(21) - H2O(i,j,k) = dsp(22) - O2(i,j,k) = dsp(23) - SiI(i,j,k) = dsp(24) - SiOI(i,j,k) = dsp(25) - SiO2I(i,j,k) = dsp(26) - CH(i,j,k) = dsp(27) - CH2(i,j,k) = dsp(28) - COII(i,j,k) = dsp(29) - OII(i,j,k) = dsp(30) - OHII(i,j,k) = dsp(31) - H2OII(i,j,k) = dsp(32) - H3OII(i,j,k) = dsp(33) - O2II(i,j,k) = dsp(34) -!! endif -!! if ( igrgr .eq. 1 ) then - Mg(i,j,k) = dsp(35) - Al(i,j,k) = dsp(36) - S(i,j,k) = dsp(37) - Fe(i,j,k) = dsp(38) - SiM(i,j,k) = dsp(39) - FeM(i,j,k) = dsp(40) - Mg2SiO4(i,j,k) = dsp(41) - MgSiO3(i,j,k) = dsp(42) - Fe3O4(i,j,k) = dsp(43) - AC(i,j,k) = dsp(44) - SiO2D(i,j,k) = dsp(45) - MgO(i,j,k) = dsp(46) - FeS(i,j,k) = dsp(47) - Al2O3(i,j,k) = dsp(48) - reforg(i,j,k) = dsp(49) - volorg(i,j,k) = dsp(50) - H2Oice(i,j,k) = dsp(51) + CI(i,j,k) = dsp(16) + CII(i,j,k) = dsp(17) + CO(i,j,k) = dsp(18) + CO2(i,j,k) = dsp(19) + OI(i,j,k) = dsp(20) + OH(i,j,k) = dsp(21) + H2O(i,j,k) = dsp(22) + O2(i,j,k) = dsp(23) + SiI(i,j,k) = dsp(24) + SiOI(i,j,k) = dsp(25) + SiO2I(i,j,k) = dsp(26) + CH(i,j,k) = dsp(27) + CH2(i,j,k) = dsp(28) + COII(i,j,k) = dsp(29) + OII(i,j,k) = dsp(30) + OHII(i,j,k) = dsp(31) + H2OII(i,j,k) = dsp(32) + H3OII(i,j,k) = dsp(33) + O2II(i,j,k) = dsp(34) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = dsp(35) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = dsp(36) + S(i,j,k) = dsp(37) + Fe(i,j,k) = dsp(38) + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = dsp(39) + AC(i,j,k) = dsp(40) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = dsp(41) + FeM(i,j,k) = dsp(42) + Mg2SiO4(i,j,k) = dsp(43) + Fe3O4(i,j,k) = dsp(44) + SiO2D(i,j,k) = dsp(45) + MgO(i,j,k) = dsp(46) + FeS(i,j,k) = dsp(47) + Al2O3(i,j,k) = dsp(48) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = dsp(49) + volorg(i,j,k) = dsp(50) + H2Oice(i,j,k) = dsp(51) + endif endif endif @@ -2187,22 +2191,22 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, - & imchem, igrgr, - & DM, HDII, HeHII, - & CI, CII, CO, CO2, - & OI, OH, H2O, O2, - & SiI, SiOI, SiO2I, - & CH, CH2, COII, OII, - & OHII, H2OII, H3OII, O2II, - & Mg, Al, S, Fe, - & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, - & AC, SiO2D, MgO, FeS, Al2O3, - & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdmulti, idsub, - & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, - & aye**3) + & aye**(-3) + & , DM, HDII, HeHII + & , imabund, imchem, idspecies, immulti + & , igrgr, idsub + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal_loc, metal_C30, metal_F13) endif @@ -2227,20 +2231,13 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi - & , loc_XS, loc_XFe - & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi - & , loc_fS, loc_fFe - & , C30_XC, C30_XO, C30_XMg, C30_XAl, C30_XSi - & , C30_XS, C30_XFe - & , C30_fC, C30_fO, C30_fMg, C30_fAl, C30_fSi - & , C30_fS, C30_fFe - & , F13_XC, F13_XO, F13_XMg, F13_XAl, F13_XSi - & , F13_XS, F13_XFe - & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi - & , F13_fS, F13_fFe + & , SN0_N + & , SN0_XC, SN0_XO, SN0_XMg, SN0_XAl, SN0_XSi + & , SN0_XS, SN0_XFe + & , SN0_fC, SN0_fO, SN0_fMg, SN0_fAl, SN0_fSi + & , SN0_fS, SN0_fFe & ) #endif @@ -2256,23 +2253,22 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, - & imchem, igrgr, - & DM, HDII, HeHII, - & CI, CII, CO, CO2, - & OI, OH, H2O, O2, - & SiI, SiOI, SiO2I, - & CH, CH2, COII, OII, - & OHII, H2OII, H3OII, O2II, - & Mg, Al, S, Fe, - & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, - & AC, SiO2D, MgO, FeS, Al2O3, - & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdmulti, - & idsub, - & metal_loc, metal_C30, metal_F13, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, - & factor) + & factor + & , DM, HDII, HeHII + & , imabund, imchem, idspecies, immulti + & , igrgr, idsub + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal_loc, metal_C30, metal_F13) c ------------------------------------------------------------------- implicit NONE @@ -2282,12 +2278,12 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, integer in, jn, kn, is, ie, js, je, ks, ke, ispecies, imetal, & idustfield + & , imabund, imchem, idspecies, immulti, igrgr, idsub R_PREC de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), & d(in,jn,kn), metal(in,jn,kn), dust(in,jn,kn) - integer imchem, igrgr R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -2302,7 +2298,6 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - integer immulti, impop3, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) real*8 factor @@ -2399,42 +2394,50 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = H2OII(i,j,k)*factor H3OII(i,j,k) = H3OII(i,j,k)*factor O2II(i,j,k) = O2II(i,j,k)*factor -!! endif -!! if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then Mg(i,j,k) = Mg(i,j,k)*factor + endif + if (idspecies .gt. 1) then Al(i,j,k) = Al(i,j,k)*factor S(i,j,k) = S(i,j,k)*factor Fe(i,j,k) = Fe(i,j,k)*factor + endif + endif + endif + endif + enddo + enddo + enddo + endif + if (idustfield .eq. 1) then + do k = ks+1, ke+1 + do j = js+1, je+1 + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)*factor + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor + AC(i,j,k) = AC(i,j,k)*factor + endif + if (idspecies .gt. 1) then SiM(i,j,k) = SiM(i,j,k)*factor FeM(i,j,k) = FeM(i,j,k)*factor Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*factor - MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor Fe3O4(i,j,k) = Fe3O4(i,j,k)*factor - AC(i,j,k) = AC(i,j,k)*factor SiO2D(i,j,k) = SiO2D(i,j,k)*factor MgO(i,j,k) = MgO(i,j,k)*factor FeS(i,j,k) = FeS(i,j,k)*factor Al2O3(i,j,k) = Al2O3(i,j,k)*factor + endif + if (idspecies .gt. 2) then reforg(i,j,k) = reforg(i,j,k)*factor volorg(i,j,k) = volorg(i,j,k)*factor H2Oice(i,j,k) = H2Oice(i,j,k)*factor endif -#ifdef SMBH_RAD - if(idspecies .eq. 1) then - MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor - AC(i,j,k) = AC(i,j,k)*factor endif -#endif - endif ! metal - enddo - enddo - enddo - endif - if (idustfield .eq. 1) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)*factor + endif enddo enddo enddo @@ -2447,23 +2450,22 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, ! This routine ensures that the species aren't below tiny. subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, - & imchem, igrgr, - & DM, HDII, HeHII, - & CI, CII, CO, CO2, - & OI, OH, H2O, O2, - & SiI, SiOI, SiO2I, - & CH, CH2, COII, OII, - & OHII, H2OII, H3OII, O2II, - & Mg, Al, S, Fe, - & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, - & AC, SiO2D, MgO, FeS, Al2O3, - & reforg, volorg, H2Oice, - & immulti, impop3, idspecies, itdmulti, - & idsub, - & metal_loc, metal_C30, metal_F13, - & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal) + & HM, H2I, H2II, DI, DII, HDI, metal, dust, + & is, ie, js, je, ks, ke, + & in, jn, kn, ispecies, imetal, idustfield + & , DM, HDII, HeHII + & , imabund, imchem, idspecies, immulti + & , igrgr, idsub + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal_loc, metal_C30, metal_F13) c ------------------------------------------------------------------- implicit NONE @@ -2472,13 +2474,14 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, ! Arguments integer in, jn, kn, is, ie, js, je, ks, ke, ispecies, imetal + & , idustfield R_PREC d(in,jn,kn), & de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), - & metal(in,jn,kn) - integer imchem, igrgr + & metal(in,jn,kn), dust(in,jn,kn) + integer imabund, imchem, idspecies, immulti, igrgr, idsub R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -2493,7 +2496,6 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - integer immulti, impop3, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) @@ -2583,32 +2585,49 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = max(H2OII(i,j,k), tiny) H3OII(i,j,k) = max(H3OII(i,j,k), tiny) O2II(i,j,k) = max(O2II(i,j,k), tiny) -!! endif -!! if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then Mg(i,j,k) = max(Mg(i,j,k), tiny) + endif + if (idspecies .gt. 1) then Al(i,j,k) = max(Al(i,j,k), tiny) S(i,j,k) = max(S(i,j,k), tiny) Fe(i,j,k) = max(Fe(i,j,k), tiny) + endif + endif + endif + endif + enddo + enddo + enddo + endif + if (idustfield .eq. 1) then + do k = ks+1, ke+1 + do j = js+1, je+1 + do i = is+1, ie+1 + dust(i,j,k) = max(dust(k,j,k), tiny) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) + AC(i,j,k) = max(AC(i,j,k), tiny) + endif + if (idspecies .gt. 1) then SiM(i,j,k) = max(SiM(i,j,k), tiny) FeM(i,j,k) = max(FeM(i,j,k), tiny) Mg2SiO4(i,j,k) = max(Mg2SiO4(i,j,k), tiny) - MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) Fe3O4(i,j,k) = max(Fe3O4(i,j,k), tiny) - AC(i,j,k) = max(AC(i,j,k), tiny) SiO2D(i,j,k) = max(SiO2D(i,j,k), tiny) MgO(i,j,k) = max(MgO(i,j,k), tiny) FeS(i,j,k) = max(FeS(i,j,k), tiny) Al2O3(i,j,k) = max(Al2O3(i,j,k), tiny) + endif + if (idspecies .gt. 2) then reforg(i,j,k) = max(reforg(i,j,k), tiny) volorg(i,j,k) = max(volorg(i,j,k), tiny) H2Oice(i,j,k) = max(H2Oice(i,j,k), tiny) endif -#ifdef SMBH_RAD - if(idspecies .eq. 1) then - MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) - AC(i,j,k) = max(AC(i,j,k), tiny) endif -#endif endif enddo enddo @@ -2686,31 +2705,23 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , grain_N, grain_Size & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain - & , immulti, impop3, idspecies, itdmulti, idsub + & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 - & , h2dustSa, h2dustCa, rhoH, grogra + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice + & , h2dustSa, h2dustCa, rhoH, grogra, dt & , kdSiM, kdFeM, kdMg2SiO4 & , kdMgSiO3, kdFe3O4, kdAC, kdSiO2D, kdMgO, kdFeS & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice @@ -2857,38 +2868,30 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, integer grain_N(2), grain_Size real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) & , grain_dD, grain_dT, Hgrain(grain_Size) - integer immulti, impop3, idspecies, itdmulti, idsub - real*8 loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - real*8 loc_r0FeM(3), loc_r0Mg2SiO4(3), loc_r0MgSiO3(3) - & , loc_r0FeS(3), loc_r0reforg(3), loc_r0volorg(3) - & , loc_r0H2Oice(3) - real*8 C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - real*8 C30_r0SiM(3), C30_r0FeM(3), C30_r0Mg2SiO4(3) - & , C30_r0MgSiO3(3), C30_r0AC(3), C30_r0SiO2D(3) - & , C30_r0MgO(3), C30_r0FeS(3), C30_r0Al2O3(3) - real*8 F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - real*8 F13_r0FeM(3), F13_r0Mg2SiO4(3), F13_r0MgSiO3(3) - & , F13_r0Fe3O4(3), F13_r0AC(3), F13_r0SiO2D(3) - & , F13_r0Al2O3(3) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table integer gr_N(2), gr_Size real*8 gr_dT, gr_Td(gr_N(2)) - real*8 loc_kpFeM(gr_Size), loc_kpMg2SiO4(gr_Size) - & , loc_kpMgSiO3(gr_Size), loc_kpFeS(gr_Size) - & , loc_kpreforg(gr_Size), loc_kpvolorg(gr_Size) - & , loc_kpH2Oice(gr_Size) - real*8 C30_kpSiM(gr_Size), C30_kpFeM(gr_Size) - & , C30_kpMg2SiO4(gr_Size), C30_kpMgSiO3(gr_Size) - & , C30_kpFe3O4(gr_Size), C30_kpAC(gr_Size) - & , C30_kpSiO2D(gr_Size), C30_kpMgO(gr_Size) - & , C30_kpFeS(gr_Size), C30_kpAl2O3(gr_Size) - real*8 F13_kpFeM(gr_Size) - & , F13_kpMg2SiO4(gr_Size), F13_kpMgSiO3(gr_Size) - & , F13_kpFe3O4(gr_Size), F13_kpAC(gr_Size) - & , F13_kpSiO2D(gr_Size), F13_kpAl2O3(gr_Size) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) real*8 log_kh2, log_kgg ! grain growth real*8 sgSiM(in), sgFeM(in), sgMg2SiO4(in) @@ -2912,7 +2915,8 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , h2SiO2D, h2MgO, h2FeS & , h2Al2O3 & , h2reforg, h2volorg, h2H2Oice - real*8 grogra(nratec) +! grain growth/sublimation + real*8 grogra(nratec), dt real*8 kdSiM(in), kdFeM(in), kdMg2SiO4(in) & , kdMgSiO3(in), kdFe3O4(in), kdAC(in) & , kdSiO2D(in), kdMgO(in), kdFeS(in) @@ -3234,34 +3238,26 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if ( (anydust) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( - & igrgr, itmask + & immulti, imabund, idspecies, igrgr, itmask & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , metal, metal_loc, metal_C30, metal_F13 - & , loc_fFeM, loc_fMg2SiO4, loc_fMgSiO3, loc_fFeS - & , loc_freforg, loc_fvolorg, loc_fH2Oice - & , loc_r0FeM, loc_r0Mg2SiO4, loc_r0MgSiO3, loc_r0FeS - & , loc_r0reforg, loc_r0volorg, loc_r0H2Oice - & , C30_fSiM, C30_fFeM, C30_fMg2SiO4, C30_fMgSiO3 - & , C30_fAC, C30_fSiO2D, C30_fMgO - & , C30_fFeS, C30_fAl2O3 - & , C30_r0SiM, C30_r0FeM, C30_r0Mg2SiO4 - & , C30_r0MgSiO3, C30_r0AC, C30_r0SiO2D - & , C30_r0MgO, C30_r0FeS, C30_r0Al2O3 - & , F13_fFeM, F13_fMg2SiO4, F13_fMgSiO3 - & , F13_fFe3O4, F13_fAC, F13_fSiO2D, F13_fAl2O3 - & , F13_r0FeM, F13_r0Mg2SiO4, F13_r0MgSiO3 - & , F13_r0Fe3O4, F13_r0AC, F13_r0SiO2D, F13_r0Al2O3 + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice & , gr_N, gr_Size, gr_dT, gr_Td - & , loc_kpFeM, loc_kpMg2SiO4, loc_kpMgSiO3, loc_kpFeS - & , loc_kpreforg, loc_kpvolorg, loc_kpH2Oice - & , C30_kpSiM, C30_kpFeM, C30_kpMg2SiO4 - & , C30_kpMgSiO3, C30_kpAC, C30_kpSiO2D - & , C30_kpMgO, C30_kpFeS, C30_kpAl2O3 - & , F13_kpFeM, F13_kpMg2SiO4, F13_kpMgSiO3 - & , F13_kpFe3O4, F13_kpAC, F13_kpSiO2D, F13_kpAl2O3 + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , sgSiM, sgFeM, sgMg2SiO4, sgMgSiO3, sgFe3O4, sgAC & , sgSiO2D, sgMgO, sgFeS, sgAl2O3 & , sgreforg, sgvolorg, sgH2Oice, sgtot @@ -3373,6 +3369,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (itdmulti .eq. 0) then + if (idspecies .gt. 0) then d_logtem(i) = log(tdust(i)) call interpolate_2D_g( & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, @@ -3382,134 +3379,121 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) - h2dust(i) = ( - & h2MgSiO3 * sgSiM (i) - & + h2MgSiO3 * sgFeM (i) - & + h2MgSiO3 * sgMg2SiO4 (i) - & + h2MgSiO3 * sgMgSiO3 (i) - & + h2MgSiO3 * sgFe3O4 (i) - & + h2AC * sgAC (i) - & + h2MgSiO3 * sgSiO2D (i) - & + h2MgSiO3 * sgMgO (i) - & + h2MgSiO3 * sgFeS (i) - & + h2MgSiO3 * sgAl2O3 (i) - & + h2MgSiO3 * sgreforg (i) - & + h2MgSiO3 * sgvolorg (i) - & + h2MgSiO3 * sgH2Oice (i) - & ) - -! write(*,*) h2MgSiO3 , sgSiM (i) -! write(*,*) h2MgSiO3 , sgFeM (i) -! write(*,*) h2MgSiO3 , sgMg2SiO4 (i) -! write(*,*) h2MgSiO3 , sgMgSiO3 (i) -! write(*,*) h2MgSiO3 , sgFe3O4 (i) -! write(*,*) h2AC , sgAC (i) -! write(*,*) h2MgSiO3 , sgSiO2D (i) -! write(*,*) h2MgSiO3 , sgMgO (i) -! write(*,*) h2MgSiO3 , sgFeS (i) -! write(*,*) h2MgSiO3 , sgAl2O3 (i) -! write(*,*) h2MgSiO3 , sgreforg (i) -! write(*,*) h2MgSiO3 , sgvolorg (i) -! write(*,*) h2MgSiO3 , sgH2Oice (i) -!! write(*,*) 'b', h2dust(i) + h2dust(i) = h2MgSiO3 * sgMgSiO3 (i) + & + h2AC * sgAC (i) + endif + if (idspecies .gt. 1) then + h2dust(i) = h2dust(i) + & + h2MgSiO3 * sgSiM (i) + & + h2MgSiO3 * sgFeM (i) + & + h2MgSiO3 * sgMg2SiO4 (i) + & + h2MgSiO3 * sgFe3O4 (i) + & + h2MgSiO3 * sgSiO2D (i) + & + h2MgSiO3 * sgMgO (i) + & + h2MgSiO3 * sgFeS (i) + & + h2MgSiO3 * sgAl2O3 (i) + endif + if (idspecies .gt. 2) then + h2dust(i) = h2dust(i) + & + h2MgSiO3 * sgreforg (i) + & + h2MgSiO3 * sgvolorg (i) + & + h2MgSiO3 * sgH2Oice (i) + endif else ! itdmulti - d_logtem(i) = log(tSiM (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiM ) + if (idspecies .gt. 0) then + d_logtem(i) = log(tMgSiO3 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgSiO3 ) + + d_logtem(i) = log(tAC (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) + endif - d_logtem(i) = log(tFeM (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeM ) - - d_logtem(i) = log(tMg2SiO4 (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Mg2SiO4 ) - - d_logtem(i) = log(tMgSiO3 (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgSiO3 ) - - d_logtem(i) = log(tFe3O4 (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Fe3O4 ) - - d_logtem(i) = log(tAC (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) - - d_logtem(i) = log(tSiO2D (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiO2D ) - - d_logtem(i) = log(tMgO (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgO ) - - d_logtem(i) = log(tFeS (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeS ) - - d_logtem(i) = log(tAl2O3 (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Al2O3 ) - - d_logtem(i) = log(treforg (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2reforg ) - - d_logtem(i) = log(tvolorg (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2volorg ) - - d_logtem(i) = log(tH2Oice (i)) - call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2H2Oice ) + if (idspecies .gt. 1) then + d_logtem(i) = log(tSiM (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiM ) + + d_logtem(i) = log(tFeM (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeM ) + + d_logtem(i) = log(tMg2SiO4 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Mg2SiO4 ) + + d_logtem(i) = log(tFe3O4 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Fe3O4 ) + + d_logtem(i) = log(tSiO2D (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiO2D ) + + d_logtem(i) = log(tMgO (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgO ) + + d_logtem(i) = log(tFeS (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeS ) + + d_logtem(i) = log(tAl2O3 (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Al2O3 ) + endif + + if (idspecies .gt. 2) then + d_logtem(i) = log(treforg (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2reforg ) + + d_logtem(i) = log(tvolorg (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2volorg ) + + d_logtem(i) = log(tH2Oice (i)) + call interpolate_2D_g( + & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, + & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2H2Oice ) + endif - h2dust(i) = ( - & h2SiM * sgSiM (i) - & + h2FeM * sgFeM (i) - & + h2Mg2SiO4 * sgMg2SiO4 (i) - & + h2MgSiO3 * sgMgSiO3 (i) - & + h2Fe3O4 * sgFe3O4 (i) - & + h2AC * sgAC (i) - & + h2SiO2D * sgSiO2D (i) - & + h2MgO * sgMgO (i) - & + h2FeS * sgFeS (i) - & + h2Al2O3 * sgAl2O3 (i) - & + h2reforg * sgreforg (i) - & + h2volorg * sgvolorg (i) - & + h2H2Oice * sgH2Oice (i) - & ) - -! write(*,*) h2SiM , sgSiM (i) -! write(*,*) h2FeM , sgFeM (i) -! write(*,*) h2Mg2SiO4 , sgMg2SiO4 (i) -! write(*,*) h2MgSiO3 , sgMgSiO3 (i) -! write(*,*) h2Fe3O4 , sgFe3O4 (i) -! write(*,*) h2AC , sgAC (i) -! write(*,*) h2SiO2D , sgSiO2D (i) -! write(*,*) h2MgO , sgMgO (i) -! write(*,*) h2FeS , sgFeS (i) -! write(*,*) h2Al2O3 , sgAl2O3 (i) -! write(*,*) h2reforg , sgreforg (i) -! write(*,*) h2volorg , sgvolorg (i) -! write(*,*) h2H2Oice , sgH2Oice (i) -!!! write(*,*) 'b', h2dust(i) + if (idspecies .gt. 0) then + h2dust(i) = h2MgSiO3 * sgMgSiO3 (i) + & + h2AC * sgAC (i) + endif + if (idspecies .gt. 1) then + h2dust(i) = h2dust(i) + & + h2SiM * sgSiM (i) + & + h2FeM * sgFeM (i) + & + h2Mg2SiO4 * sgMg2SiO4 (i) + & + h2Fe3O4 * sgFe3O4 (i) + & + h2SiO2D * sgSiO2D (i) + & + h2MgO * sgMgO (i) + & + h2FeS * sgFeS (i) + & + h2Al2O3 * sgAl2O3 (i) + endif + if (idspecies .gt. 2) then + h2dust(i) = h2dust(i) + & + h2reforg * sgreforg (i) + & + h2volorg * sgvolorg (i) + & + h2H2Oice * sgH2Oice (i) + endif endif ! itdmulti @@ -3518,87 +3502,153 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Compute grain growth rate - if(igrgr .eq. 1) then - do i = is+1, ie+1 if (itmask(i)) then - if (igrgr .eq. 0) then - - kdSiM (i) = 0.0 - kdFeM (i) = 0.0 - kdMg2SiO4 (i) = 0.0 - kdMgSiO3 (i) = 0.0 - kdFe3O4 (i) = 0.0 - kdAC (i) = 0.0 - kdSiO2D (i) = 0.0 - kdMgO (i) = 0.0 - kdFeS (i) = 0.0 - kdAl2O3 (i) = 0.0 - kdreforg (i) = 0.0 - kdvolorg (i) = 0.0 - kdH2Oice (i) = 0.0 - - else - - call interpolate_1D_g( - & logtem(i), int8(nratec), d_Tg, d_dTg, - & int8(nratec), grogra, kd) - - kdSiM (i) = kd * sgSiM (i) * d(i,j,k) - & * SiI(i,j,k) / 28._DKIND**1.5_DKIND - - kdFeM (i) = kd * sgFeM (i) * d(i,j,k) - & * Fe(i,j,k) / 56._DKIND**1.5_DKIND - - kdMg2SiO4 (i) = kd * sgMg2SiO4 (i) * d(i,j,k) - & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND / 2._DKIND - & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 3._DKIND ) - - kdMgSiO3 (i) = kd * sgMgSiO3 (i) * d(i,j,k) - & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND - & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 2._DKIND ) + if (igrgr .eq. 1) then - kdFe3O4 (i) = kd * sgFe3O4 (i) * d(i,j,k) - & * min( Fe (i,j,k) / 56._DKIND**1.5_DKIND / 3._DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 4._DKIND ) + if (idspecies .gt. 0) then + call interpolate_1D_g( + & logtem(i), int8(nratec), d_Tg, d_dTg, + & int8(nratec), grogra, kd) + + kdMgSiO3 (i) = kd * sgMgSiO3 (i) * d(i,j,k) + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 2._DKIND ) +!! if ( idsub .eq. 1 ) +!! & kdMgSiO3 (i) = kdMgSiO3 (i) * ( 1.d0 - +!! & sqrt(tMgSiO3 (i) / tgas1d(i)) +!! & * exp(-min(37.2400d4/tgas1d(i) - 104.872d0, 5.d1)) / ( +!! & ( Mg (i,j,k)*dom/24._DKIND * kboltz*tgas1d(i)) +!! & * ( SiOI(i,j,k)*dom/44._DKIND * kboltz*tgas1d(i)) +!! & * (2.d0*H2O (i,j,k)*dom/18._DKIND * kboltz*tgas1d(i)) +!! & / (1.d0*H2I (i,j,k)*dom/ 2._DKIND * kboltz*tgas1d(i)) +!! & ) ) +!! Formulation from Nozawa et al. (2003, 2012) + + kdAC (i) = kd * sgAC (i) * d(i,j,k) + & * CI(i,j,k) / 12._DKIND**1.5_DKIND + endif - kdAC (i) = kd * sgAC (i) * d(i,j,k) - & * CI(i,j,k) / 12._DKIND**1.5_DKIND + if (idspecies .gt. 1) then + kdSiM (i) = kd * sgSiM (i) * d(i,j,k) + & * SiI(i,j,k) / 28._DKIND**1.5_DKIND + + kdFeM (i) = kd * sgFeM (i) * d(i,j,k) + & * Fe(i,j,k) / 56._DKIND**1.5_DKIND + + kdMg2SiO4 (i) = kd * sgMg2SiO4 (i) * d(i,j,k) + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND / 2._DKIND + & , SiOI(i,j,k) / 44._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 3._DKIND ) + + kdFe3O4 (i) = kd * sgFe3O4 (i) * d(i,j,k) + & * min( Fe (i,j,k) / 56._DKIND**1.5_DKIND / 3._DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND / 4._DKIND ) + + kdSiO2D (i) = kd * sgSiO2D (i) * d(i,j,k) + & * SiO2I(i,j,k) / 60._DKIND**1.5_DKIND + + kdMgO (i) = kd * sgMgO (i) * d(i,j,k) + & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND + & , H2O (i,j,k) / 18._DKIND**1.5_DKIND ) + + kdFeS (i) = kd * sgFeS (i) * d(i,j,k) + & * min( S (i,j,k) / 32._DKIND**1.5_DKIND + & , Fe(i,j,k) / 56._DKIND**1.5_DKIND ) + + kdAl2O3 (i) = kd * sgAl2O3 (i) * d(i,j,k) + & * min( Al (i,j,k) / 27._DKIND**1.5_DKIND / 2._DKIND + & , H2O(i,j,k) / 18._DKIND**1.5_DKIND / 3._DKIND ) + endif - kdSiO2D (i) = kd * sgSiO2D (i) * d(i,j,k) - & * SiO2I(i,j,k) / 60._DKIND**1.5_DKIND + ! We do not consider the growth of refractory organics, volatile + ! organics, and water ice because their sublimation temperatures + ! are low (100-600 K). They sublimate before the growth occurs. + if (idspecies .gt. 2) then + kdreforg (i) = 0.d0 + kdvolorg (i) = 0.d0 + kdH2Oice (i) = 0.d0 + endif - kdMgO (i) = kd * sgMgO (i) * d(i,j,k) - & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND - & , H2O (i,j,k) / 18._DKIND**1.5_DKIND ) + endif - kdFeS (i) = kd * sgFeS (i) * d(i,j,k) - & * min( S (i,j,k) / 32._DKIND**1.5_DKIND - & , Fe(i,j,k) / 56._DKIND**1.5_DKIND ) + if (idsub .eq. 1) then - kdAl2O3 (i) = kd * sgAl2O3 (i) * d(i,j,k) - & * min( Al (i,j,k) / 27._DKIND**1.5_DKIND / 2._DKIND - & , H2O(i,j,k) / 18._DKIND**1.5_DKIND / 3._DKIND ) + if (idspecies .gt. 0) then + kdMgSiO3 (i) = 0.d0 + kdAC (i) = 0.d0 + endif + if (idspecies .gt. 1) then + kdSiM (i) = 0.d0 + kdFeM (i) = 0.d0 + kdMg2SiO4 (i) = 0.d0 + kdFe3O4 (i) = 0.d0 + kdSiO2D (i) = 0.d0 + kdMgO (i) = 0.d0 + kdFeS (i) = 0.d0 + kdAl2O3 (i) = 0.d0 + endif + if (idspecies .gt. 2) then + kdreforg (i) = 0.d0 + kdvolorg (i) = 0.d0 + kdH2Oice (i) = 0.d0 + endif - ! We do not consider the growth of refractory organics, volatile - ! organics, and water ice because their sublimation temperatures - ! are low (100-600 K). They sublimate before the growth occurs. - kdreforg (i) = 0.d0 + if (idspecies .gt. 0) then + if (tMgSiO3 (i) .gt. 1222.d0) then + kdMgSiO3 (i) = (tiny8 - MgSiO3 (i,j,k)) / dt + endif + if (tAC (i) .gt. 1800.d0) then + kdAC (i) = (tiny8 - AC (i,j,k)) / dt + endif + endif - kdvolorg (i) = 0.d0 + if (idspecies .gt. 1) then + if (tSiM (i) .gt. 1500.d0) then + kdSiM (i) = (tiny8 - SiM (i,j,k)) / dt + endif + if (tFeM (i) .gt. 1500.d0) then + kdFeM (i) = (tiny8 - FeM (i,j,k)) / dt + endif + if (tMg2SiO4 (i) .gt. 1277.d0) then + kdMg2SiO4 (i) = (tiny8 - Mg2SiO4 (i,j,k)) / dt + endif + if (tFe3O4 (i) .gt. 1500.d0) then + kdFe3O4 (i) = (tiny8 - Fe3O4 (i,j,k)) / dt + endif + if (tSiO2D (i) .gt. 1500.d0) then + kdSiO2D (i) = (tiny8 - SiO2D (i,j,k)) / dt + endif + if (tMgO (i) .gt. 1500.d0) then + kdMgO (i) = (tiny8 - MgO (i,j,k)) / dt + endif + if (tFeS (i) .gt. 680.d0) then + kdFeS (i) = (tiny8 - FeS (i,j,k)) / dt + endif + if (tAl2O3 (i) .gt. 1500.d0) then + kdAl2O3 (i) = (tiny8 - Al2O3 (i,j,k)) / dt + endif + endif - kdH2Oice (i) = 0.d0 + if (idspecies .gt. 2) then + if (treforg (i) .gt. 575.d0) then + kdreforg (i) = (tiny8 - reforg (i,j,k)) / dt + endif + if (tvolorg (i) .gt. 375.d0) then + kdvolorg (i) = (tiny8 - volorg (i,j,k)) / dt + endif + if (tH2Oice (i) .gt. 153.d0) then + kdH2Oice (i) = (tiny8 - H2Oice (i,j,k)) / dt + endif + endif endif - endif + endif ! itmask enddo - endif - endif !! idspecies endif @@ -4249,7 +4299,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask - & , DM, HDII, HeHII, imetal, metal, imchem, igrgr + & , DM, HDII, HeHII, imetal, metal + & , imchem, idspecies, igrgr, idsub & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 & , SiI, SiOI, SiO2I @@ -4304,7 +4355,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & d(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) - integer imetal, imchem, igrgr + integer imetal, imchem, igrgr, idspecies, idsub R_PREC metal(in,jn,kn) R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) @@ -4795,14 +4846,24 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz42(i) * H2OII(i,j,k) / 18._DKIND & + kz51(i) * CI(i,j,k) / 12._DKIND endif - if(igrgr .eq. 1) then - scoef = scoef + 2._DKIND * ( - & kdMg2SiO4 (i) * 3._DKIND - & + kdMgSiO3 (i) * 2._DKIND - & + kdFe3O4 (i) * 4._DKIND - & + kdMgO (i) - & + kdAl2O3 (i) * 3._DKIND - & ) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + scoef = scoef + 2._DKIND * + & kdMgSiO3 (i) * 2._DKIND + + endif + if (idspecies .gt. 1) then + scoef = scoef + 2._DKIND * ( + & kdMg2SiO4 (i) * 3._DKIND + & + kdFe3O4 (i) * 4._DKIND + & + kdMgO (i) + & + kdAl2O3 (i) * 3._DKIND + & ) + endif + if (idspecies .gt. 2) then + acoef = acoef + & + kdvolorg (i) / H2I(i,j,k) * 2._DKIND * 2._DKIND + endif endif endif H2Ip(i) = ( scoef*dtit(i) + H2I(i,j,k) ) @@ -5007,9 +5068,11 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz28(i) * OH(i,j,k) / 17._DKIND & + kz29(i) * O2(i,j,k) / 32._DKIND & + kz51(i) * H2I(i,j,k) / 2._DKIND - if(igrgr .eq. 1) then - acoef = acoef - & + kdAC (i) / CI(i,j,k) * 12._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + acoef = acoef + & + kdAC (i) / CI(i,j,k) * 12._DKIND + endif endif CIp(i) = ( scoef*dtit(i) + CI(i,j,k) ) @@ -5038,6 +5101,13 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & ) acoef = 0._DKIND & + kz26(i) * OH(i,j,k) / 17._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 2) then + acoef = acoef + & + kdreforg (i) / CO(i,j,k) * 17._DKIND * 0.5_DKIND + & + kdvolorg (i) / CO(i,j,k) * 17._DKIND + endif + endif COp(i) = ( scoef*dtit(i) + CO(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5111,13 +5181,22 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, acoef = 0._DKIND & + kz18(i) * HI(i,j,k) & + kz35(i) * HII(i,j,k) - if(igrgr .eq. 1) then - acoef = acoef - & + kdMg2SiO4 (i) / H2O(i,j,k) * 18._DKIND * 3._DKIND - & + kdMgSiO3 (i) / H2O(i,j,k) * 18._DKIND * 2._DKIND - & + kdFe3O4 (i) / H2O(i,j,k) * 18._DKIND * 4._DKIND - & + kdMgO (i) / H2O(i,j,k) * 18._DKIND - & + kdAl2O3 (i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + acoef = acoef + & + kdMgSiO3 (i) / H2O(i,j,k) * 18._DKIND * 2._DKIND + endif + if (idspecies .gt. 1) then + acoef = acoef + & + kdMg2SiO4 (i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + & + kdFe3O4 (i) / H2O(i,j,k) * 18._DKIND * 4._DKIND + & + kdMgO (i) / H2O(i,j,k) * 18._DKIND + & + kdAl2O3 (i) / H2O(i,j,k) * 18._DKIND * 3._DKIND + endif + if (idspecies .gt. 2) then + acoef = acoef + & + kdH2Oice (i) / H2O(i,j,k) * 18._DKIND + endif endif H2Op(i) = ( scoef*dtit(i) + H2O(i,j,k) ) @@ -5146,10 +5225,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, acoef = 0._DKIND & + kz52(i) * OH(i,j,k) / 17._DKIND & + kz53(i) * O2(i,j,k) / 32._DKIND - if (igrgr .eq. 1) then - acoef = acoef - & + kdSiM (i) / SiI(i,j,k) * 28._DKIND - endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 1) then + acoef = acoef + & + kdSiM (i) / SiI(i,j,k) * 28._DKIND + endif + endif SiIp(i) = ( scoef*dtit(i) + SiI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5162,10 +5243,15 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & ) acoef = 0._DKIND & + kz54(i) * OH(i,j,k) / 17._DKIND - if(igrgr .eq. 1) then - acoef = acoef - & + kdMg2SiO4 (i) / SiOI(i,j,k) * 44._DKIND - & + kdMgSiO3 (i) / SiOI(i,j,k) * 44._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + acoef = acoef + & + kdMgSiO3 (i) / SiOI(i,j,k) * 44._DKIND + endif + if (idspecies .gt. 1) then + acoef = acoef + & + kdMg2SiO4 (i) / SiOI(i,j,k) * 44._DKIND + endif endif SiOIp(i) = ( scoef*dtit(i) + SiOI(i,j,k) ) @@ -5177,9 +5263,11 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz54(i) * SiOI(i,j,k) * OH(i,j,k) / 748._DKIND & ) acoef = 0._DKIND - if(igrgr .eq. 1) then - acoef = acoef - & + kdSiO2D (i) / SiO2I(i,j,k) * 60._DKIND + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 1) then + acoef = acoef + & + kdSiO2D (i) / SiO2I(i,j,k) * 60._DKIND + endif endif SiO2Ip(i) = ( scoef*dtit(i) + SiO2I(i,j,k) ) @@ -5208,6 +5296,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & ) acoef = 0._DKIND & + kz16(i) * HI(i,j,k) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 2) then + acoef = acoef + & + kdreforg (i) / CH2(i,j,k) * 14._DKIND * 0.5_DKIND + endif + endif CH2p(i) = ( scoef*dtit(i) + CH2(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5288,30 +5382,25 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & / ( 1._DKIND + acoef*dtit(i) ) - endif - endif ! itmask - enddo - endif - -! --- (D4) Now do dust species --- -! - if (igrgr .eq. 1) then - do i = is+1, ie+1 - if (itmask(i)) then - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then C***** Mg ********** scoef = 0._DKIND acoef = 0._DKIND acoef = acoef - & + kdMg2SiO4 (i) / Mg(i,j,k) * 24._DKIND * 2._DKIND & + kdMgSiO3 (i) / Mg(i,j,k) * 24._DKIND - & + kdMgO (i) / Mg(i,j,k) * 24._DKIND + if (idspecies .gt. 1) then + acoef = acoef + & + kdMg2SiO4 (i) / Mg(i,j,k) * 24._DKIND * 2._DKIND + & + kdMgO (i) / Mg(i,j,k) * 24._DKIND + endif Mgp(i) = ( scoef*dtit(i) + Mg(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) + endif + if (idspecies .gt. 1) then C***** Al ********** scoef = 0._DKIND acoef = 0._DKIND @@ -5343,7 +5432,44 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, Fep(i) = ( scoef*dtit(i) + Fe(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) + endif + endif + + endif + endif ! itmask + enddo + endif + +! --- (D4) Now do dust species --- +! + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + do i = is+1, ie+1 + if (itmask(i)) then + if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + + if (idspecies .gt. 0) then +C***** MgSiO3 ********** + scoef = 0._DKIND + scoef = scoef + & + kdMgSiO3 (i) * 100._DKIND + acoef = 0._DKIND + + MgSiO3p(i) = ( scoef*dtit(i) + MgSiO3(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + +C***** AC ********** + scoef = 0._DKIND + scoef = scoef + & + kdAC (i) * 12._DKIND + acoef = 0._DKIND + ACp(i) = ( scoef*dtit(i) + AC(i,j,k) ) + & / ( 1._DKIND + acoef*dtit(i) ) + + endif + + if (idspecies .gt. 1) then C***** SiM ********** scoef = 0._DKIND scoef = scoef @@ -5374,16 +5500,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & / ( 1._DKIND + acoef*dtit(i) ) -C***** MgSiO3 ********** - scoef = 0._DKIND - scoef = scoef - & + kdMgSiO3 (i) * 100._DKIND - acoef = 0._DKIND - - MgSiO3p(i) = ( scoef*dtit(i) + MgSiO3(i,j,k) ) - & / ( 1._DKIND + acoef*dtit(i) ) - - C***** Fe3O4 ********** scoef = 0._DKIND scoef = scoef @@ -5394,16 +5510,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & / ( 1._DKIND + acoef*dtit(i) ) -C***** AC ********** - scoef = 0._DKIND - scoef = scoef - & + kdAC (i) * 12._DKIND - acoef = 0._DKIND - - ACp(i) = ( scoef*dtit(i) + AC(i,j,k) ) - & / ( 1._DKIND + acoef*dtit(i) ) - - C***** SiO2D ********** scoef = 0._DKIND scoef = scoef @@ -5443,7 +5549,9 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, Al2O3p(i) = ( scoef*dtit(i) + Al2O3(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) + endif + if (idspecies .gt. 2) then C***** reforg ********** scoef = 0._DKIND scoef = scoef @@ -5473,6 +5581,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, H2Oicep(i) = ( scoef*dtit(i) + H2Oice(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) + endif endif endif ! itmask @@ -5556,28 +5665,41 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, H2OII(i,j,k) = max(real(H2OIIp(i) , RKIND), tiny) H3OII(i,j,k) = max(real(H3OIIp(i) , RKIND), tiny) O2II(i,j,k) = max(real(O2IIp(i) , RKIND), tiny) - endif - - if ( (igrgr .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then ! do not remove + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then Mg(i,j,k) = max(real(Mgp(i) , RKIND), tiny) + endif + if (idspecies .gt. 1) then Al(i,j,k) = max(real(Alp(i) , RKIND), tiny) S(i,j,k) = max(real(Sp(i) , RKIND), tiny) Fe(i,j,k) = max(real(Fep(i) , RKIND), tiny) + endif + endif + endif + + if ( metal(i,j,k) .gt. 1.d-9 * d(i,j,k) ) then ! do not remove + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = max(real(MgSiO3p(i) , RKIND), tiny) + AC(i,j,k) = max(real(ACp(i) , RKIND), tiny) + endif + if (idspecies .gt. 1) then SiM(i,j,k) = max(real(SiMp(i) , RKIND), tiny) FeM(i,j,k) = max(real(FeMp(i) , RKIND), tiny) Mg2SiO4(i,j,k) = max(real(Mg2SiO4p(i), RKIND), tiny) - MgSiO3(i,j,k) = max(real(MgSiO3p(i) , RKIND), tiny) Fe3O4(i,j,k) = max(real(Fe3O4p(i) , RKIND), tiny) - AC(i,j,k) = max(real(ACp(i) , RKIND), tiny) SiO2D(i,j,k) = max(real(SiO2Dp(i) , RKIND), tiny) MgO(i,j,k) = max(real(MgOp(i) , RKIND), tiny) FeS(i,j,k) = max(real(FeSp(i) , RKIND), tiny) Al2O3(i,j,k) = max(real(Al2O3p(i) , RKIND), tiny) + endif + if (idspecies .gt. 2) then reforg(i,j,k) = max(real(reforgp(i) , RKIND), tiny) volorg(i,j,k) = max(real(volorgp(i) , RKIND), tiny) H2Oice(i,j,k) = max(real(H2Oicep(i) , RKIND), tiny) endif + endif + endif endif ! itmask ! @@ -5603,36 +5725,28 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! insure conservation of particle number and charge. subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, d, - & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal, fh, dtoh - & , imchem, igrgr, dom - & , DM, HDII, HeHII - & , CI, CII, CO, CO2 - & , OI, OH, H2O, O2 - & , SiI, SiOI, SiO2I - & , CH, CH2, COII, OII - & , OHII, H2OII, H3OII, O2II - & , Mg, Al, S, Fe - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , reforg, volorg, H2Oice - & , immulti, impop3, idspecies, itdmulti - & , idsub - & , metal_loc, metal_C30, metal_F13 - & , loc_XC, loc_XO, loc_XMg, loc_XAl, loc_XSi - & , loc_XS, loc_XFe - & , loc_fC, loc_fO, loc_fMg, loc_fAl, loc_fSi - & , loc_fS, loc_fFe - & , C30_XC, C30_XO, C30_XMg, C30_XAl, C30_XSi - & , C30_XS, C30_XFe - & , C30_fC, C30_fO, C30_fMg, C30_fAl, C30_fSi - & , C30_fS, C30_fFe - & , F13_XC, F13_XO, F13_XMg, F13_XAl, F13_XSi - & , F13_XS, F13_XFe - & , F13_fC, F13_fO, F13_fMg, F13_fAl, F13_fSi - & , F13_fS, F13_fFe - & ) + & HM, H2I, H2II, DI, DII, HDI, metal, + & d, is, ie, js, je, ks, ke, + & in, jn, kn, ispecies, imetal, fh, dtoh + & , imchem, igrgr, dom + & , DM, HDII, HeHII + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , immulti, imabund, idspecies, itdmulti, idsub + & , metal_loc, metal_C30, metal_F13 + & , SN0_N + & , SN0_XC, SN0_XO, SN0_XMg, SN0_XAl, SN0_XSi + & , SN0_XS, SN0_XFe + & , SN0_fC, SN0_fO, SN0_fMg, SN0_fAl, SN0_fSi + & , SN0_fS, SN0_fFe + & ) ! ------------------------------------------------------------------- implicit NONE @@ -5663,21 +5777,16 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - integer immulti, impop3, idspecies, itdmulti, idsub + integer immulti, imabund, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) - real*8 loc_XC , loc_XO, loc_XMg, loc_XAl - & , loc_XSi, loc_XS, loc_XFe - real*8 loc_fC , loc_fO, loc_fMg, loc_fAl - & , loc_fSi, loc_fS, loc_fFe - real*8 C30_XC , C30_XO, C30_XMg, C30_XAl - & , C30_XSi, C30_XS, C30_XFe - real*8 C30_fC , C30_fO, C30_fMg, C30_fAl - & , C30_fSi, C30_fS, C30_fFe - real*8 F13_XC , F13_XO, F13_XMg, F13_XAl - & , F13_XSi, F13_XS, F13_XFe - real*8 F13_fC , F13_fO, F13_fMg, F13_fAl - & , F13_fSi, F13_fS, F13_fFe + integer SN0_N + real*8 SN0_XC (SN0_N), SN0_XO(SN0_N), SN0_XMg(SN0_N) + & , SN0_XAl(SN0_N), SN0_XSi(SN0_N), SN0_XS(SN0_N) + & , SN0_XFe(SN0_N) + real*8 SN0_fC (SN0_N), SN0_fO(SN0_N), SN0_fMg(SN0_N) + & , SN0_fAl(SN0_N), SN0_fSi(SN0_N), SN0_fS(SN0_N) + & , SN0_fFe(SN0_N) ! locals @@ -5700,6 +5809,9 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , correctSid, correctSd, correctFed R_PREC correctZ R_PREC tinymetal + integer iSN, nSN, iSN0 + integer SN_i(SN0_N) + R_PREC SN_metal(in, SN0_N) real*8 Ct(in), Ot(in), Mgt(in), Alt(in) & , Sit(in), St(in), Fet(in) real*8 Cg(in), Og(in), Mgg(in), Alg(in) @@ -5767,64 +5879,76 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif - if(immulti .gt. 0) then - do i = is+1, ie+1 - totalZ = metal_loc(i,j,k) - & + metal_C30(i,j,k) - & + metal_F13(i,j,k) - correctZ = metal(i,j,k) / totalZ - metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ - metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ - metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ - - Ct(i) = loc_XC * metal_loc(i,j,k) - Ot(i) = loc_XO * metal_loc(i,j,k) - Mgt(i) = loc_XMg * metal_loc(i,j,k) - Alt(i) = loc_XAl * metal_loc(i,j,k) - Sit(i) = loc_XSi * metal_loc(i,j,k) - St(i) = loc_XS * metal_loc(i,j,k) - Fet(i) = loc_XFe * metal_loc(i,j,k) - - Ct(i) = Ct(i) + C30_XC * metal_C30(i,j,k) - Ot(i) = Ot(i) + C30_XO * metal_C30(i,j,k) - Mgt(i) = Mgt(i) + C30_XMg * metal_C30(i,j,k) - Alt(i) = Alt(i) + C30_XAl * metal_C30(i,j,k) - Sit(i) = Sit(i) + C30_XSi * metal_C30(i,j,k) - St(i) = St(i) + C30_XS * metal_C30(i,j,k) - Fet(i) = Fet(i) + C30_XFe * metal_C30(i,j,k) - - Ct(i) = Ct(i) + F13_XC * metal_F13(i,j,k) - Ot(i) = Ot(i) + F13_XO * metal_F13(i,j,k) - Mgt(i) = Mgt(i) + F13_XMg * metal_F13(i,j,k) - Alt(i) = Alt(i) + F13_XAl * metal_F13(i,j,k) - Sit(i) = Sit(i) + F13_XSi * metal_F13(i,j,k) - St(i) = St(i) + F13_XS * metal_F13(i,j,k) - Fet(i) = Fet(i) + F13_XFe * metal_F13(i,j,k) + if(imchem .gt. 0) then + if(immulti .eq. 0) then + iSN0 = imabund + 1 + do i = is+1, ie+1 + Ct(i) = SN0_XC (iSN0) * metal(i,j,k) + Ot(i) = SN0_XO (iSN0) * metal(i,j,k) + Mgt(i) = SN0_XMg(iSN0) * metal(i,j,k) + Alt(i) = SN0_XAl(iSN0) * metal(i,j,k) + Sit(i) = SN0_XSi(iSN0) * metal(i,j,k) + St(i) = SN0_XS (iSN0) * metal(i,j,k) + Fet(i) = SN0_XFe(iSN0) * metal(i,j,k) - Cg(i) = loc_fC * metal_loc(i,j,k) - Og(i) = loc_fO * metal_loc(i,j,k) - Mgg(i) = loc_fMg * metal_loc(i,j,k) - Alg(i) = loc_fAl * metal_loc(i,j,k) - Sig(i) = loc_fSi * metal_loc(i,j,k) - Sg(i) = loc_fS * metal_loc(i,j,k) - Feg(i) = loc_fFe * metal_loc(i,j,k) + Cg(i) = SN0_fC (iSN0) * metal(i,j,k) + Og(i) = SN0_fO (iSN0) * metal(i,j,k) + Mgg(i) = SN0_fMg(iSN0) * metal(i,j,k) + Alg(i) = SN0_fAl(iSN0) * metal(i,j,k) + Sig(i) = SN0_fSi(iSN0) * metal(i,j,k) + Sg(i) = SN0_fS (iSN0) * metal(i,j,k) + Feg(i) = SN0_fFe(iSN0) * metal(i,j,k) + enddo - Cg(i) = Cg(i) + C30_fC * metal_C30(i,j,k) - Og(i) = Og(i) + C30_fO * metal_C30(i,j,k) - Mgg(i) = Mgg(i) + C30_fMg * metal_C30(i,j,k) - Alg(i) = Alg(i) + C30_fAl * metal_C30(i,j,k) - Sig(i) = Sig(i) + C30_fSi * metal_C30(i,j,k) - Sg(i) = Sg(i) + C30_fS * metal_C30(i,j,k) - Feg(i) = Feg(i) + C30_fFe * metal_C30(i,j,k) + else - Cg(i) = Cg(i) + F13_fC * metal_F13(i,j,k) - Og(i) = Og(i) + F13_fO * metal_F13(i,j,k) - Mgg(i) = Mgg(i) + F13_fMg * metal_F13(i,j,k) - Alg(i) = Alg(i) + F13_fAl * metal_F13(i,j,k) - Sig(i) = Sig(i) + F13_fSi * metal_F13(i,j,k) - Sg(i) = Sg(i) + F13_fS * metal_F13(i,j,k) - Feg(i) = Feg(i) + F13_fFe * metal_F13(i,j,k) + do i = is+1, ie+1 + totalZ = metal_loc(i,j,k) + & + metal_C30(i,j,k) + & + metal_F13(i,j,k) + correctZ = metal(i,j,k) / totalZ + metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ + metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ + metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ + enddo + + nSN = 3 + SN_i(1) = 1; SN_metal(:,1) = metal_loc(:,j,k) + SN_i(2) = 5; SN_metal(:,2) = metal_C30(:,j,k) + SN_i(3) = 6; SN_metal(:,3) = metal_F13(:,j,k) + do i = is+1, ie+1 + Ct(i) = 0._DKIND; Cg(i) = 0._DKIND + Ot(i) = 0._DKIND; Og(i) = 0._DKIND + Mgt(i) = 0._DKIND; Mgg(i) = 0._DKIND + Alt(i) = 0._DKIND; Alg(i) = 0._DKIND + Sit(i) = 0._DKIND; Sig(i) = 0._DKIND + St(i) = 0._DKIND; Sg(i) = 0._DKIND + Fet(i) = 0._DKIND; Feg(i) = 0._DKIND + do iSN = 1, nSN + iSN0 = SN_i(iSN) + + Ct(i) = Ct(i) + SN0_XC (iSN0) * SN_metal(i,iSN0) + Ot(i) = Ot(i) + SN0_XO (iSN0) * SN_metal(i,iSN0) + Mgt(i) = Mgt(i) + SN0_XMg(iSN0) * SN_metal(i,iSN0) + Alt(i) = Alt(i) + SN0_XAl(iSN0) * SN_metal(i,iSN0) + Sit(i) = Sit(i) + SN0_XSi(iSN0) * SN_metal(i,iSN0) + St(i) = St(i) + SN0_XS (iSN0) * SN_metal(i,iSN0) + Fet(i) = Fet(i) + SN0_XFe(iSN0) * SN_metal(i,iSN0) + + Cg(i) = Cg(i) + SN0_fC (iSN0) * SN_metal(i,iSN0) + Og(i) = Og(i) + SN0_fO (iSN0) * SN_metal(i,iSN0) + Mgg(i) = Mgg(i) + SN0_fMg(iSN0) * SN_metal(i,iSN0) + Alg(i) = Alg(i) + SN0_fAl(iSN0) * SN_metal(i,iSN0) + Sig(i) = Sig(i) + SN0_fSi(iSN0) * SN_metal(i,iSN0) + Sg(i) = Sg(i) + SN0_fS (iSN0) * SN_metal(i,iSN0) + Feg(i) = Feg(i) + SN0_fFe(iSN0) * SN_metal(i,iSN0) + enddo + enddo + + endif + + do i = is+1, ie+1 Cd(i) = Ct(i) - Cg(i) Od(i) = Ot(i) - Og(i) Mgd(i) = Mgt(i) - Mgg(i) @@ -5833,9 +5957,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, Sd(i) = St(i) - Sg(i) Fed(i) = Fet(i) - Feg(i) enddo - endif - if (imchem .eq. 1) then do i = is+1, ie+1 if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then OH (i,j,k) = abs(OH (i,j,k)) @@ -5937,30 +6059,37 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = abs(H2OII(i,j,k) ) H3OII(i,j,k) = abs(H3OII(i,j,k) ) O2II(i,j,k) = abs(O2II(i,j,k) ) - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then Mg(i,j,k) = abs(Mg(i,j,k) ) + MgSiO3(i,j,k) = abs(MgSiO3(i,j,k) ) + AC(i,j,k) = abs(AC(i,j,k) ) + endif + if (idspecies .gt. 1) then Al(i,j,k) = abs(Al(i,j,k) ) S(i,j,k) = abs(S(i,j,k) ) Fe(i,j,k) = abs(Fe(i,j,k) ) SiM(i,j,k) = abs(SiM(i,j,k) ) FeM(i,j,k) = abs(FeM(i,j,k) ) Mg2SiO4(i,j,k) = abs(Mg2SiO4(i,j,k)) - MgSiO3(i,j,k) = abs(MgSiO3(i,j,k) ) Fe3O4(i,j,k) = abs(Fe3O4(i,j,k) ) - AC(i,j,k) = abs(AC(i,j,k) ) SiO2D(i,j,k) = abs(SiO2D(i,j,k) ) MgO(i,j,k) = abs(MgO(i,j,k) ) FeS(i,j,k) = abs(FeS(i,j,k) ) Al2O3(i,j,k) = abs(Al2O3(i,j,k) ) + endif + if (idspecies .gt. 2) then reforg(i,j,k) = abs(reforg(i,j,k) ) volorg(i,j,k) = abs(volorg(i,j,k) ) H2Oice(i,j,k) = abs(H2Oice(i,j,k) ) endif + endif + +!! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then + if (d(i,j,k)*dom .lt. + & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 + & ,1.e6_DKIND)) then - if (d(i,j,k)*dom .lt. 1.e6_DKIND) then -!! if (d(i,j,k)*dom .lt. -!! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 -!! & ,1.e6_DKIND)) then totalOg = 16._DKIND/28._DKIND* CO(i,j,k) & + 32._DKIND/44._DKIND* CO2(i,j,k) & + OI(i,j,k) @@ -5990,28 +6119,42 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = H2OII(i,j,k)*correctOg H3OII(i,j,k) = H3OII(i,j,k)*correctOg O2II(i,j,k) = O2II(i,j,k)*correctOg - if (igrgr .eq. 1) then - totalOd = 64._DKIND/140._DKIND*Mg2SiO4(i,j,k) - & + 48._DKIND/100._DKIND* MgSiO3(i,j,k) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + totalOd = 48._DKIND/100._DKIND* MgSiO3(i,j,k) + endif + if (idspecies .gt. 1) then + totalOd = totalOd + & + 64._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 64._DKIND/232._DKIND* Fe3O4(i,j,k) & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) & + 16._DKIND/ 40._DKIND* MgO(i,j,k) & + 48._DKIND/102._DKIND* Al2O3(i,j,k) + endif + if (idspecies .gt. 2) then + totalOd = totalOd & + 8._DKIND/22.68_DKIND*reforg(i,j,k) & + 16._DKIND/32._DKIND *volorg(i,j,k) & + 16._DKIND/18._DKIND *H2Oice(i,j,k) + endif !! write(*,*) 'Od ', totalOd/metal(i,j,k) !! & , Od(i)/metal(i,j,k) correctOd = real(Od(i)/totalOd, RKIND) - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctOd + if (idspecies .gt. 0) then MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctOd + endif + if (idspecies .gt. 1) then + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctOd Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctOd SiO2D(i,j,k) = SiO2D(i,j,k)*correctOd MgO(i,j,k) = MgO(i,j,k)*correctOd Al2O3(i,j,k) = Al2O3(i,j,k)*correctOd + endif + if (idspecies .gt. 2) then reforg(i,j,k) = reforg(i,j,k)*correctOd volorg(i,j,k) = volorg(i,j,k)*correctOd H2Oice(i,j,k) = H2Oice(i,j,k)*correctOd + endif endif totalCg = CI(i,j,k) @@ -6029,14 +6172,23 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, CH(i,j,k) = CH(i,j,k)*correctCg CH2(i,j,k) = CH2(i,j,k)*correctCg COII(i,j,k) = COII(i,j,k)*correctCg - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then totalCd = AC(i,j,k) + endif + if (idspecies .gt. 2) then + totalCd = totalCd & + 12._DKIND/22.68_DKIND*reforg(i,j,k) & + 12._DKIND/32._DKIND *volorg(i,j,k) + endif correctCd = real(Cd(i)/totalCd, RKIND) + if (idspecies .gt. 0) then AC(i,j,k) = AC(i,j,k)*correctCd + endif + if (idspecies .gt. 2) then reforg(i,j,k) = reforg(i,j,k)*correctCd volorg(i,j,k) = volorg(i,j,k)*correctCd + endif endif totalSig = SiI(i,j,k) @@ -6048,21 +6200,31 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, SiI(i,j,k) = SiI(i,j,k)*correctSig SiOI(i,j,k) = SiOI(i,j,k)*correctSig SiO2I(i,j,k) = SiO2I(i,j,k)*correctSig - if (igrgr .eq. 1) then - totalSid = SiM(i,j,k) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + totalSid = 28._DKIND/100._DKIND* MgSiO3(i,j,k) + endif + if (idspecies .gt. 1) then + totalSid = totalSid + & + SiM(i,j,k) & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) - & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) + endif !! write(*,*) 'Sid', totalSid/metal(i,j,k) !! & , Sid(i)/metal(i,j,k) correctSid = real(Sid(i)/totalSid, RKIND) + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSid + endif + if (idspecies .gt. 1) then SiM(i,j,k) = SiM(i,j,k)*correctSid Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctSid - MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSid SiO2D(i,j,k) = SiO2D(i,j,k)*correctSid endif + endif - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 1) then totalFeg = Fe(i,j,k) correctFeg = real(Feg(i)/totalFeg, RKIND) Fe(i,j,k) = Fe(i,j,k)*correctFeg @@ -6076,29 +6238,38 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, FeM(i,j,k) = FeM(i,j,k)*correctFed Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFed FeS(i,j,k) = FeS(i,j,k)*correctFed + endif + if (idspecies .gt. 0) then totalMgg = Mg(i,j,k) !! write(*,*) 'Mgg', totalMgg/metal(i,j,k) !! & , Mgg(i)/metal(i,j,k) correctMgg = real( Mgg(i)/totalMgg, RKIND) Mg(i,j,k) = Mg(i,j,k) *correctMgg - - totalMgd = 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) - & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) + totalMgd = 24._DKIND/100._DKIND* MgSiO3(i,j,k) + if (idspecies .gt. 1) then + totalMgd = totalMgd + & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) + endif !! write(*,*) 'Mgd', totalMgd/metal(i,j,k) !! & , Mgd(i)/metal(i,j,k) correctMgd = real( Mgd(i)/totalMgd, RKIND) - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMgd MgSiO3(i,j,k) = MgSiO3(i,j,k) *correctMgd + if (idspecies .gt. 1) then + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMgd MgO(i,j,k) = MgO(i,j,k) *correctMgd + endif + endif + if (idspecies .gt. 1) then S(i,j,k) = Sg(i) FeS(i,j,k) = 88._DKIND / 32._DKIND * Sd(i) Al(i,j,k) = Alg(i) Al2O3(i,j,k) = 102._DKIND/54._DKIND * Ald(i) endif + endif else ! d(i,j,k) @@ -6116,19 +6287,27 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 16._DKIND/18._DKIND*H2OII(i,j,k) & + 16._DKIND/19._DKIND*H3OII(i,j,k) & + O2II(i,j,k) - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then totalO = totalO - & + 64._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 48._DKIND/100._DKIND* MgSiO3(i,j,k) + endif + if (idspecies .gt. 1) then + totalO = totalO + & + 64._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 64._DKIND/232._DKIND* Fe3O4(i,j,k) & + 32._DKIND/ 60._DKIND* SiO2D(i,j,k) & + 16._DKIND/ 40._DKIND* MgO(i,j,k) & + 48._DKIND/102._DKIND* Al2O3(i,j,k) + endif + if (idspecies .gt. 2) then + totalO = totalO & + 8._DKIND/22.68_DKIND*reforg(i,j,k) & + 16._DKIND/32._DKIND *volorg(i,j,k) & + 16._DKIND/18._DKIND *H2Oice(i,j,k) endif - if(igrgr .eq. 0) then + endif + if ( ( igrgr .eq. 0 ) .and. ( idsub .eq. 0) ) then correctO = real(Og(i)/ totalO, RKIND) CO(i,j,k) = CO(i,j,k)*correctO CO2(i,j,k) = CO2(i,j,k)*correctO @@ -6160,15 +6339,21 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = H2OII(i,j,k)*correctO H3OII(i,j,k) = H3OII(i,j,k)*correctO O2II(i,j,k) = O2II(i,j,k)*correctO - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctO + if (idspecies .gt. 0) then MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctO + endif + if (idspecies .gt. 1) then + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctO Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctO SiO2D(i,j,k) = SiO2D(i,j,k)*correctO MgO(i,j,k) = MgO(i,j,k)*correctO Al2O3(i,j,k) = Al2O3(i,j,k)*correctO + endif + if (idspecies .gt. 2) then reforg(i,j,k) = reforg(i,j,k)*correctO volorg(i,j,k) = volorg(i,j,k)*correctO H2Oice(i,j,k) = H2Oice(i,j,k)*correctO + endif endif totalC = CI(i,j,k) @@ -6178,13 +6363,18 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 12._DKIND/13._DKIND * CH(i,j,k) & + 12._DKIND/14._DKIND * CH2(i,j,k) & + 12._DKIND/28._DKIND *COII(i,j,k) - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then totalC = totalC & + AC(i,j,k) + endif + if (idspecies .gt. 2) then + totalC = totalC & + 12._DKIND/22.68_DKIND*reforg(i,j,k) & + 12._DKIND/32._DKIND *volorg(i,j,k) endif - if (igrgr .eq. 0) then + endif + if ( ( igrgr .eq. 0 ) .and. ( idsub .eq. 0 ) ) then correctC = real(Cg(i)/ totalC, RKIND) CI(i,j,k) = CI(i,j,k)*correctC CII(i,j,k) = CII(i,j,k)*correctC @@ -6202,22 +6392,31 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, CH(i,j,k) = CH(i,j,k)*correctC CH2(i,j,k) = CH2(i,j,k)*correctC COII(i,j,k) = COII(i,j,k)*correctC + if (idspecies .gt. 0) then AC(i,j,k) = AC(i,j,k)*correctC + endif + if (idspecies .gt. 2) then reforg(i,j,k) = reforg(i,j,k)*correctC volorg(i,j,k) = volorg(i,j,k)*correctC + endif endif totalSi = SiI(i,j,k) & + 28._DKIND/ 44._DKIND*SiOI(i,j,k) & + 28._DKIND/ 60._DKIND*SiO2I(i,j,k) - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + totalSi = totalSi + & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) + endif + if (idspecies .gt. 1) then totalSi = totalSi & + SiM(i,j,k) & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) - & + 28._DKIND/100._DKIND* MgSiO3(i,j,k) & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) endif - if (igrgr .eq. 0) then + endif + if ( ( igrgr .eq. 0 ) .and. ( idsub .eq. 0 ) ) then correctSi = real(Sig(i)/totalSi, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSi SiOI(i,j,k) = SiOI(i,j,k)*correctSi @@ -6229,13 +6428,18 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, SiI(i,j,k) = SiI(i,j,k)*correctSi SiOI(i,j,k) = SiOI(i,j,k)*correctSi SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSi + endif + if (idspecies .gt. 1) then SiM(i,j,k) = SiM(i,j,k)*correctSi Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctSi - MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSi SiO2D(i,j,k) = SiO2D(i,j,k)*correctSi endif + endif - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 1) then totalFe = Fe(i,j,k) & + FeM(i,j,k) & +168._DKIND/232._DKIND*Fe3O4(i,j,k) @@ -6245,19 +6449,28 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, FeM(i,j,k) = FeM(i,j,k)*correctFe Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFe FeS(i,j,k) = FeS(i,j,k)*correctFe + endif + if (idspecies .gt. 0) then totalMg = Mg(i,j,k) - & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/100._DKIND* MgSiO3(i,j,k) + if (idspecies .gt. 1) then + totalMg = totalMg + & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) + endif !! write(*,*) 'Mgt', totalMg/metal(i,j,k) !! & , Mgt(i)/metal(i,j,k) correctMg = real( Mgt(i)/totalMg, RKIND) Mg(i,j,k) = Mg(i,j,k)*correctMg - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMg MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctMg + if (idspecies .gt. 1) then + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*correctMg MgO(i,j,k) = MgO(i,j,k)*correctMg + endif + endif + if (idspecies .gt. 1) then totalS = S(i,j,k) & + 32._DKIND/ 88._DKIND*FeS(i,j,k) correctS = real( St(i)/totalS , RKIND) @@ -6270,6 +6483,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, Al(i,j,k) = Al(i,j,k)*correctAl Al2O3(i,j,k) = Al2O3(i,j,k)*correctAl endif + endif endif ! d(i,j,k) @@ -6293,25 +6507,31 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = max(H2OII(i,j,k), tinymetal) H3OII(i,j,k) = max(H3OII(i,j,k), tinymetal) O2II(i,j,k) = max(O2II(i,j,k), tinymetal) - if (igrgr .eq. 1) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then Mg(i,j,k) = max(Mg(i,j,k), tinymetal) + MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tinymetal) + AC(i,j,k) = max(AC(i,j,k), tinymetal) + endif + if (idspecies .gt. 1) then Al(i,j,k) = max(Al(i,j,k), tinymetal) S(i,j,k) = max(S(i,j,k), tinymetal) Fe(i,j,k) = max(Fe(i,j,k), tinymetal) SiM(i,j,k) = max(SiM(i,j,k), tinymetal) FeM(i,j,k) = max(FeM(i,j,k), tinymetal) Mg2SiO4(i,j,k) = max(Mg2SiO4(i,j,k), tinymetal) - MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tinymetal) Fe3O4(i,j,k) = max(Fe3O4(i,j,k), tinymetal) - AC(i,j,k) = max(AC(i,j,k), tinymetal) SiO2D(i,j,k) = max(SiO2D(i,j,k), tinymetal) MgO(i,j,k) = max(MgO(i,j,k), tinymetal) FeS(i,j,k) = max(FeS(i,j,k), tinymetal) Al2O3(i,j,k) = max(Al2O3(i,j,k), tinymetal) + endif + if (idspecies .gt. 2) then reforg(i,j,k) = max(reforg(i,j,k), tinymetal) volorg(i,j,k) = max(volorg(i,j,k), tinymetal) H2Oice(i,j,k) = max(H2Oice(i,j,k), tinymetal) endif + endif endif enddo From 1d5c9e369ca6015aa3b28bcecda8c246a06e0d28 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Sat, 25 Jul 2020 13:52:30 -0400 Subject: [PATCH 006/151] more stable at high density and temperature --- src/clib/calc_rates_dust_loc.c | 20 +- src/clib/calc_rates_g.F | 20 +- src/clib/calc_tdust_1d_g.F | 12 +- src/clib/calc_tdust_3d_g.F | 17 +- src/clib/cool1d_multi_g.F | 262 +++--- src/clib/lookup_cool_rates0d.F | 149 +++- src/clib/set_default_chemistry_parameters.c | 2 +- src/clib/solve_rate_cool_g.F | 890 ++++++++++---------- 8 files changed, 732 insertions(+), 640 deletions(-) diff --git a/src/clib/calc_rates_dust_loc.c b/src/clib/calc_rates_dust_loc.c index bbaa7493..c37ec7a2 100644 --- a/src/clib/calc_rates_dust_loc.c +++ b/src/clib/calc_rates_dust_loc.c @@ -23,19 +23,19 @@ int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 1.69793e-01; - my_chemistry->SN0_XO [iSN] = 4.15646e-01; - my_chemistry->SN0_XMg[iSN] = 3.19126e-02; + my_chemistry->SN0_XC [iSN] = 1.41454e-01; + my_chemistry->SN0_XO [iSN] = 3.90720e-01; + my_chemistry->SN0_XMg[iSN] = 3.24795e-02; my_chemistry->SN0_XAl[iSN] = 2.85361e-03; - my_chemistry->SN0_XSi[iSN] = 3.50363e-02; - my_chemistry->SN0_XS [iSN] = 2.06909e-02; - my_chemistry->SN0_XFe[iSN] = 6.15987e-02; + my_chemistry->SN0_XSi[iSN] = 3.48573e-02; + my_chemistry->SN0_XS [iSN] = 1.03455e-02; + my_chemistry->SN0_XFe[iSN] = 6.28599e-02; - my_chemistry->SN0_fC [iSN] = 4.75421e-02; - my_chemistry->SN0_fO [iSN] = 2.44400e-01; - my_chemistry->SN0_fMg[iSN] = 0.00000e+00; + my_chemistry->SN0_fC [iSN] = 3.67798e-02; + my_chemistry->SN0_fO [iSN] = 2.13971e-01; + my_chemistry->SN0_fMg[iSN] = 3.74153e-04; my_chemistry->SN0_fAl[iSN] = 2.85361e-03; - my_chemistry->SN0_fSi[iSN] = 1.29344e-02; + my_chemistry->SN0_fSi[iSN] = 1.28521e-02; my_chemistry->SN0_fS [iSN] = 0.00000e+00; my_chemistry->SN0_fFe[iSN] = 3.21053e-02; diff --git a/src/clib/calc_rates_g.F b/src/clib/calc_rates_g.F index 3bc1f5b4..76e41957 100644 --- a/src/clib/calc_rates_g.F +++ b/src/clib/calc_rates_g.F @@ -442,16 +442,16 @@ subroutine calc_rates_g( c Normalize by dividing by kunit k13dda(i,8) = k13dda(i,8) - log10(kunit) c -!!#define USE_PALLA_SALPETER_STAHLER1983 -!!#ifdef USE_PALLA_SALPETER_STAHLER1983 -!! if(threebody.eq.1) then -!! k13dda(i,1) = log10(1.12d-10 * exp(-7.035d4/ttt) / kunit) -!! k13dda(i,2) = log10(6.5d-7/sqrt(ttt) -!! & * exp(-5.2d4/ttt)*(1.d0-exp(-6.d3/ttt)) / kunit) -!! k13dda(i,3) = 1.d1**(4.d0 - 0.416d0 * log10(ttt/1.d4) -!! & - 0.327d0 * log10(ttt/1.d4)**2) -!! endif -!!#endif +#define USE_PALLA_SALPETER_STAHLER1983 +#ifdef USE_PALLA_SALPETER_STAHLER1983 + if(threebody.eq.1) then + k13dda(i,1) = log10(1.12d-10 * exp(-7.035d4/ttt) / kunit) + k13dda(i,2) = log10(6.5d-7/sqrt(ttt) + & * exp(-5.2d4/ttt)*(1.d0-exp(-6.d3/ttt)) / kunit) + k13dda(i,3) = 1.d1**(4.d0 - 0.416d0 * log10(ttt/1.d4) + & - 0.327d0 * log10(ttt/1.d4)**2) + endif +#endif c c ------ 3-body H2 rate ---- c The first bit is my fit to A.E. Orel 1987, J.Chem.Phys., 87, diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index 6bc02249..7f5b8c92 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -143,8 +143,9 @@ subroutine calc_tdust_1d_g( nm_itmask(i) = .false. nm_done = nm_done + 1 else - tdustnow(i) = max(trad, - & (gamma_isrf(i) / radf / kgr1)**0.17_DKIND) +!! tdustnow(i) = max(trad, +!! & (gamma_isrf(i) / radf / kgr1)**0.17_DKIND) + tdustnow(i) = trad pert(i) = pert_i endif @@ -163,8 +164,10 @@ subroutine calc_tdust_1d_g( do i = is+1, ie+1 if ( nm_itmask(i) ) then +!! write(*,*) 'ee1', i tdplus(i) = max(1.e-3_DKIND, ((1._DKIND + pert(i)) & * tdustnow(i))) +!! write(*,*) 'ee2', i, pert(i), tdustnow(i) endif enddo @@ -413,9 +416,10 @@ subroutine calc_kappa_gr_g( logalsp1(:) = logalsp(:,i) call interpolate_1D_g( - & log10(tdust(i)), gr_N, gr_Td, gr_dT, - & gr_Size, logalsp1, logkgr) + & log10(tdust(i)), int8(gr_N), gr_Td, gr_dT, + & int8(gr_Size), logalsp1, logkgr) kgr(i) = 10._DKIND**logkgr +!! write(*,*) 'fff', i, kgr(i) ! Temperature dependence from Dopcke et al. (2011). ! Normalized to Omukai (2000). diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 5bf1f15f..4900b723 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -295,9 +295,19 @@ subroutine calc_tdust_3d_g( enddo +! Iteration mask for metal-rich cells + + if (imetal .eq. 1) then + do i = is+1, ie + 1 + if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then + itmask(i) = .false. + endif + enddo + endif + ! Compute grain size increment - if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( & immulti, imabund, idspecies, igrgr, itmask @@ -331,6 +341,7 @@ subroutine calc_tdust_3d_g( endif do i = is+1, ie+1 + if(itmask(i)) then ! Calculate metallicity if (imetal .eq. 1) then @@ -502,7 +513,7 @@ subroutine calc_tdust_3d_g( endif - + endif ! itmask enddo ! --- Compute dust temperature in a slice --- @@ -582,6 +593,7 @@ subroutine calc_tdust_3d_g( ! Copy slice values back to grid do i = is+1, ie+1 + if (itmask(i)) then if (itdmulti .eq. 0) then dust_temp(i,j,k) = tdust(i) else @@ -605,6 +617,7 @@ subroutine calc_tdust_3d_g( H2Oice_temp(i,j,k) = tH2Oice (i) endif endif + endif ! itmask enddo enddo diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index bf301d4e..210069e0 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -355,6 +355,8 @@ subroutine cool1d_multi_g( logical itmask(in), anydust, interp logical itmask_line(in), itmask_tmp(in) + logical itmask_metal(in) +!!#define CALCULATE_TGAS_SELF_CONSISTENTLY #ifdef CALCULATE_TGAS_SELF_CONSISTENTLY integer iter_tgas real*8 tgas_err, tgas0 @@ -697,20 +699,18 @@ subroutine cool1d_multi_g( & ) -#ifdef UNUSED - if (edot(i) .ne. edot(i)) then -#ifdef _OPENMP -!$omp critical -#endif - write(6,*) 'NaN in edot[1]: ', i, j, k, edot(i), - & HI(i,j,k), HII(i,j,k), HeI(i,j,k), HeII(i,j,k), - & HeIII(i,j,k), de(i,j,k), d(i,j,k), - & tgas(i), p2d(i) -#ifdef _OPENMP -!$omp end critical -#endif - endif -#endif +!! if (edot(i) .ne. edot(i)) then +!!#ifdef _OPENMP +!!!$omp critical +!!#endif +!! write(6,*) 'NaN in edot[1]: ', i, j, k, edot(i), +!! & HI(i,j,k), HII(i,j,k), HeI(i,j,k), HeII(i,j,k), +!! & HeIII(i,j,k), de(i,j,k), d(i,j,k), +!! & tgas(i), p2d(i) +!!#ifdef _OPENMP +!!!$omp end critical +!!#endif +!! endif end if enddo @@ -1015,12 +1015,26 @@ subroutine cool1d_multi_g( #endif /* USE_CHIAKI_WISE2019 */ endif +! Iteration mask for metal-rich cells + + do i = is+1, ie+1 + itmask_metal(i) = .false. + enddo + if (imetal .eq. 1) then + do i = is+1, ie + 1 + itmask_metal(i) = itmask(i) + if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then + itmask_metal(i) = .false. + endif + enddo + endif + ! Compute grain size increment if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( - & immulti, imabund, idspecies, igrgr, itmask + & immulti, imabund, idspecies, igrgr, itmask_metal & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 @@ -1054,7 +1068,7 @@ subroutine cool1d_multi_g( if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then if (idspecies .gt. 0) then dust(i,j,k) = MgSiO3 (i,j,k) & + AC (i,j,k) @@ -1083,13 +1097,13 @@ subroutine cool1d_multi_g( if (anydust .or. (igammah .gt. 0)) then if (idustfield .gt. 0) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then dust2gas(i) = dust(i,j,k) / d(i,j,k) endif enddo else do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then dust2gas(i) = fgr * metallicity(i) endif enddo @@ -1101,13 +1115,13 @@ subroutine cool1d_multi_g( if (anydust .or. (igammah .gt. 1)) then if (iisrffield .gt. 0) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then myisrf(i) = isrf_habing(i,j,k) endif enddo else do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then myisrf(i) = isrf endif enddo @@ -1116,14 +1130,13 @@ subroutine cool1d_multi_g( if (anydust .or. (igammah .gt. 1)) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then if (idspecies .eq. 0 ) then if (idustfield .gt. 0) then mygisrf(i) = gamma_isrfa & * fgr / dust2gas(i) * metallicity(i) !! correct with the depletion or enhancement of condensation rate. -!! write(*,*) 'a', mygisrf(i) else mygisrf(i) = gamma_isrfa endif @@ -1133,10 +1146,8 @@ subroutine cool1d_multi_g( if (itdmulti .eq. 0) then mygisrf(i) = gamma_isrf2a * sgtot(i) -!! write(*,*) d(i,j,k), gamma_isrf2a, sgtot(i) !! in UV, absorption coefficient Q ~ 1 (Goldsmith 2001) !! so we use the geometrical cross-section of grains [cgs] -!! write(*,*) 'b', mygisrf(i) / dust2gas(i) else @@ -1176,7 +1187,7 @@ subroutine cool1d_multi_g( ! Look up gas/grain heat transfer rates do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then if(idspecies .eq. 0) then @@ -1201,8 +1212,6 @@ subroutine cool1d_multi_g( gasgr(i) = fv2k * sgtot(i) gasgr_tdust(i) = gasgr(i) * fac -! write(*,*) 'b', gasgr(i) -! & , gasgr_tdust(i) , dust2gas(i) else @@ -1253,86 +1262,84 @@ subroutine cool1d_multi_g( endif enddo -!! do i = is+1, ie+1 -!! if ( itmask(i) ) then -!! do item = 1, gr_N(2) -!! write(*,*) 1.d1**gr_Td(item) -!! & , altot(item,i) / metallicity(i) -!! enddo -!! endif -!! enddo - - ! Compute dust temperature if (itdmulti .eq. 0) then call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, - & mygisrf, myisrf, itmask, comp2, in, is, ie, j, k + & mygisrf, myisrf, itmask_metal, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) -!! write(*,*) 'bbt', gasgr_tdust, mygisrf, myisrf -!! & , tdust, kptot else if (idspecies .gt. 0) then call calc_tdust_1d_g(tMgSiO3 , tgas, mynh, gasgr_tMgSiO3 , - & gisrfMgSiO3 , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfMgSiO3 , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) -!! write(*,*) 'bbS',gasgr_tMgSiO3, gisrfMgSiO3, myisrf -!! & , tMgSiO3, kpMgSiO3 call calc_tdust_1d_g(tAC , tgas, mynh, gasgr_tAC , - & gisrfAC , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfAC , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) -!! write(*,*) d, gasgr_tAC , gisrfAC , myisrf endif if (idspecies .gt. 1) then call calc_tdust_1d_g(tSiM , tgas, mynh, gasgr_tSiM , - & gisrfSiM , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfSiM , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) call calc_tdust_1d_g(tFeM , tgas, mynh, gasgr_tFeM , - & gisrfFeM , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfFeM , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) call calc_tdust_1d_g(tMg2SiO4 , tgas, mynh, gasgr_tMg2SiO4 , - & gisrfMg2SiO4 , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfMg2SiO4 , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) call calc_tdust_1d_g(tFe3O4 , tgas, mynh, gasgr_tFe3O4 , - & gisrfFe3O4 , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfFe3O4 , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) call calc_tdust_1d_g(tSiO2D , tgas, mynh, gasgr_tSiO2D , - & gisrfSiO2D , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfSiO2D , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) call calc_tdust_1d_g(tMgO , tgas, mynh, gasgr_tMgO , - & gisrfMgO , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfMgO , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) call calc_tdust_1d_g(tFeS , tgas, mynh, gasgr_tFeS , - & gisrfFeS , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfFeS , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) call calc_tdust_1d_g(tAl2O3 , tgas, mynh, gasgr_tAl2O3 , - & gisrfAl2O3 , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfAl2O3 , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) endif if (idspecies .gt. 2) then call calc_tdust_1d_g(treforg , tgas, mynh, gasgr_treforg , - & gisrfreforg , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfreforg , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) call calc_tdust_1d_g(tvolorg , tgas, mynh, gasgr_tvolorg , - & gisrfvolorg , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfvolorg , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) call calc_tdust_1d_g(tH2Oice , tgas, mynh, gasgr_tH2Oice , - & gisrfH2Oice , myisrf, itmask, comp2, in, is, ie, j, k + & gisrfH2Oice , myisrf, itmask_metal, comp2, + & in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) endif @@ -1341,7 +1348,7 @@ subroutine cool1d_multi_g( ! Calculate dust cooling rate do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then if (idspecies .eq. 0) then @@ -1349,21 +1356,11 @@ subroutine cool1d_multi_g( & gasgr(i) * (tgas(i) - tdust(i)) * & dust2gas(i) * rhoH(i) * rhoH(i) -! write(*,*) 'a', gasgr(i) / metallicity(i) / fgr -! & * dust2gas(i) * rhoH(i) -! & , tgas(i) , tdust(i) -! & , rhoH(i) - else ! idspecies if (itdmulti .eq. 0) then Ldst(i) = - gasgr(i) * (tgas(i) - tdust(i)) & * d(i,j,k) * rhoH(i) - -!! write(*,*) 'b', gasgr(i) -!! & , (tgas(i)-tdust(i)) -!! & , d(i,j,k) -!! & , rhoH(i) else if (idspecies .gt. 0) then @@ -1371,11 +1368,6 @@ subroutine cool1d_multi_g( & gasMgSiO3 (i) * (tgas(i) - tMgSiO3 (i)) & + gasAC (i) * (tgas(i) - tAC (i)) & ) * d(i,j,k) * rhoH(i) -!! write(*,*) 'b', gasgr(i) -!! & , (tgas(i)-tMgSiO3 (i)) -!! & , (tgas(i)-tAC (i)) -!! & , d(i,j,k) -!! & , rhoH(i) endif if (idspecies .gt. 1) then @@ -1421,19 +1413,16 @@ subroutine cool1d_multi_g( & alphap_T, alphap_dT, int8(alphap_Size), & alphap_Data, log_a) alpha(i) = 1.d1**log_a - endif enddo if (anydust) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask_metal(i) ) then if (itdmulti .eq. 0) then alphad(i) = kptot(i) -!! write(*,*) d(i,j,k) -!! & , kptot (i) else @@ -1458,21 +1447,9 @@ subroutine cool1d_multi_g( & + kpvolorg (i) & + kpH2Oice (i) endif -!! write(*,*) d(i,j,k) -!! & , kpSiM (i) -!! & , kpFeM (i) -!! & , kpMg2SiO4 (i) -!! & , kpMgSiO3 (i) -!! & , kpFe3O4 (i) -!! & , kpAC (i) -!! & , kpSiO2D (i) -!! & , kpMgO (i) -!! & , kpFeS (i) -!! & , kpAl2O3 (i) endif -!! write(*,*) tdust(i), alphad(i), d(i,j,k)*dom*mh - alphad(i) = alphad(i) * d(i,j,k)*dom*mh + alpha(i) = alpha(i) + alphad(i) * d(i,j,k)*dom*mh endif enddo @@ -1481,7 +1458,7 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then - tau_con(i) = (alpha(i) + alphad(i)) * lshield_con(i) + tau_con(i) = alpha(i) * lshield_con(i) endif enddo @@ -1781,19 +1758,17 @@ subroutine cool1d_multi_g( edot(i) = edot(i) + real(ipiht, DKIND) * photogamma(i,j,k) & / coolunit * HI(i,j,k) / dom -#ifdef UNUSED - if (edot(i) .ne. edot(i)) then -#ifdef _OPENMP -!$omp critical -#endif - write(6,*) 'NaN in edot[2]: ', i,j,k, edot(i), - & photogamma(i,j,k), HI(i,j,k), de(i,j,k), d(i,j,k), - & e(i,j,k), p2d(i), tgas(i), dom, urho, aye, mh -#ifdef _OPENMP -!$omp end critical -#endif - endif -#endif +!! if (edot(i) .ne. edot(i)) then +!!#ifdef _OPENMP +!!!$omp critical +!!#endif +!! write(6,*) 'NaN in edot[2]: ', i,j,k, edot(i), +!! & photogamma(i,j,k), HI(i,j,k), de(i,j,k), d(i,j,k), +!! & e(i,j,k), p2d(i), tgas(i), dom, urho, aye, mh +!!#ifdef _OPENMP +!!!$omp end critical +!!#endif +!! endif endif enddo @@ -2063,49 +2038,56 @@ subroutine cool1d_multi_g( ! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 ! do i = is+1, ie+1 ! if ( itmask(i) ) then -! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then - -! write(*,'(16E12.5)') d(i,j,k)*dom -! & , tSiM (i), tFeM (i), tMg2SiO4 (i) -! & , tMgSiO3 (i), tFe3O4 (i), tAC (i) -! & , tSiO2D (i), tMgO (i), tFeS (i) -! & , tAl2O3 (i), treforg (i) -! & , tvolorg (i), tH2Oice (i), tdust (i) -! & , tgas(i) -! write(*,'(15E12.5)') d(i,j,k)*dom -! & , sgSiM (i), sgFeM (i), sgMg2SiO4 (i) -! & , sgMgSiO3 (i), sgFe3O4 (i), sgAC (i) -! & , sgSiO2D (i), sgMgO (i), sgFeS (i) -! & , sgAl2O3 (i), sgreforg (i) -! & , sgvolorg (i), sgH2Oice (i), sgtot (i) -! do item = 1, gr_N(2) -! write(*,'(F5.2, 14E9.2)') gr_Td(item) -! & , alSiM(item,i), alFeM(item,i) -! & , alMg2SiO4(item,i), alMgSiO3(item,i) -! & , alFe3O4(item,i), alAC(item,i) -! & , alSiO2D(item,i), alMgO(item,i) -! & , alFeS(item,i), alAl2O3(item,i) -! & , alreforg(item,i) -! & , alvolorg(item,i), alH2Oice(item,i) -! & , altot(item,i) -! enddo ! write(*,*) d(i,j,k)*dom, tgas(i) -! & , LH2 (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LHD (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LCI (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LCII(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LOI (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LCO (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LOH (i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LH2O(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , Ldst(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) -! & , LCIE(i)/d(i,j,k)*edotunit * exp(-tau_con(i)) +! & , LH2 (i)/d(i,j,k)*edotunit +! & , LHD (i)/d(i,j,k)*edotunit +! & , LCI (i)/d(i,j,k)*edotunit +! & , LCII(i)/d(i,j,k)*edotunit +! & , LOI (i)/d(i,j,k)*edotunit +! & , LCO (i)/d(i,j,k)*edotunit +! & , LOH (i)/d(i,j,k)*edotunit +! & , LH2O(i)/d(i,j,k)*edotunit +! & , Ldst(i)/d(i,j,k)*edotunit +! & , LCIE(i)/d(i,j,k)*edotunit ! & , tau_con(i) -! endif ! endif ! enddo +! stop + +!! do i = is+1, ie+1 +!! if ( itmask(i) ) then +!! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then + +!! write(*,'(16E12.5)') d(i,j,k)*dom +!! & , tSiM (i), tFeM (i), tMg2SiO4 (i) +!! & , tMgSiO3 (i), tFe3O4 (i), tAC (i) +!! & , tSiO2D (i), tMgO (i), tFeS (i) +!! & , tAl2O3 (i), treforg (i) +!! & , tvolorg (i), tH2Oice (i), tdust (i) +!! & , tgas(i) +!! write(*,'(15E12.5)') d(i,j,k)*dom +!! & , sgSiM (i), sgFeM (i), sgMg2SiO4 (i) +!! & , sgMgSiO3 (i), sgFe3O4 (i), sgAC (i) +!! & , sgSiO2D (i), sgMgO (i), sgFeS (i) +!! & , sgAl2O3 (i), sgreforg (i) +!! & , sgvolorg (i), sgH2Oice (i), sgtot (i) +!! do item = 1, gr_N(2) +!! write(*,'(F5.2, 14E9.2)') gr_Td(item) +!! & , alSiM(item,i), alFeM(item,i) +!! & , alMg2SiO4(item,i), alMgSiO3(item,i) +!! & , alFe3O4(item,i), alAC(item,i) +!! & , alSiO2D(item,i), alMgO(item,i) +!! & , alFeS(item,i), alAl2O3(item,i) +!! & , alreforg(item,i) +!! & , alvolorg(item,i), alH2Oice(item,i) +!! & , altot(item,i) +!! enddo + +!! endif +!! endif +!! enddo return end diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 6bc3b13b..0820bcef 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -395,14 +395,25 @@ subroutine lookup_cool_rates0d(output, dtit, ! locals - integer imp_eng + integer imp_eng, isp real*8 scoef, acoef real*8 atten, H2delta, h2heatfac + logical itmask_metal ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= +! Iteration mask for metal-rich cells + + itmask_metal = .false. + if (imetal .eq. 1) then + itmask_metal = itmask + if (metal .lt. 1.e-9_DKIND * d) then + itmask_metal = .false. + endif + endif + if ( ispecies .gt. 0 ) then de = dsp( 1) HI = dsp( 2) @@ -426,8 +437,8 @@ subroutine lookup_cool_rates0d(output, dtit, HDII = dsp(14) HeHII = dsp(15) endif - if (metal .gt. 1.d-9 * d) then - if ( imchem .eq. 1 ) then + if ( itmask_metal ) then + if (imchem .eq. 1) then CI = dsp(16) CII = dsp(17) CO = dsp(18) @@ -588,7 +599,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a & ) - endif ! ----------------------------------------------------------- @@ -701,14 +711,10 @@ subroutine lookup_cool_rates0d(output, dtit, & k28shield, k29shield, k30shield, k31shield, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask, edot, chunit, dom + & itmask, edot, chunit, dom, metal & ) endif - -!!! write(*,*) 'd', edot, k1, k2, k3, k4, k5 -!!! write(*,*) 'd', k31, k31shield - ! Initialize dspdot = 0.d0 @@ -722,6 +728,9 @@ subroutine lookup_cool_rates0d(output, dtit, ! if (ispecies .eq. 1) then + + + ! 1) HI scoef = k2 *HII *de @@ -732,6 +741,19 @@ subroutine lookup_cool_rates0d(output, dtit, if (iradtrans .eq. 1) acoef = acoef + kphHI dspdot(2) = dspdot(2) + (scoef - acoef * HI) + + + + + + + + + + + + + ! 2) HII c scoef = k1 *HI *de @@ -743,6 +765,21 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = k2 *de dspdot(3) = dspdot(3) + (scoef - acoef * HII) + + + + + + + + + + + + + + + ! 3) Electron density scoef = 0._DKIND @@ -768,11 +805,17 @@ subroutine lookup_cool_rates0d(output, dtit, & k4 *HeII /4._DKIND) dspdot(1) = dspdot(1) + (scoef - acoef * de) - endif ! if (ispecies .eq. 1) then + + + endif ! if (ispecies .eq. 1) then + ! --- (B) Do helium chemistry in any case: (for all ispecies values) --- + + + ! 4) HeI scoef = k4 *HeII *de @@ -793,6 +836,7 @@ subroutine lookup_cool_rates0d(output, dtit, endif dspdot(4) = dspdot(4) + (scoef - acoef * HeI) + ! 5) HeII scoef = k3 *HeI *de @@ -813,6 +857,7 @@ subroutine lookup_cool_rates0d(output, dtit, endif dspdot(5) = dspdot(5) + (scoef - acoef * HeII) + ! 6) HeIII scoef = k5 *HeII *de @@ -823,12 +868,18 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(6) = dspdot(6) + (scoef - acoef * HeIII) + + + c --- (C) Now do extra 3-species for molecular hydrogen --- if (ispecies .gt. 1) then ! First, do HI/HII with molecular hydrogen terms + + + ! 1) HI ! scoef = k2 * HII * de @@ -855,8 +906,10 @@ subroutine lookup_cool_rates0d(output, dtit, if (iradtrans .eq. 1) acoef = acoef + kphHI if (anydust) then + if(itmask_metal ) then acoef = acoef + 2._DKIND * h2dust * rhoH endif + endif ! contribution of minor species if (ispecies .gt. 2) then scoef = scoef @@ -882,8 +935,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k151 * HeII / 4._DKIND & + k152 * HeHII / 5._DKIND endif - if ( (imchem .eq. 1) - & .and. (metal .gt. 1.d-9 * d) ) then + + if ( (imchem .eq. 1) .and. (itmask_metal ) ) then scoef = scoef & + kz20 * CI * H2I / 24._DKIND & + kz21 * OI * H2I / 32._DKIND @@ -920,6 +973,17 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(2) = dspdot(2) + (scoef - acoef * HI) + + + + + + + + + + + ! 2) HII scoef = k1 * HI * de @@ -955,8 +1019,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k148 * HeI / 4._DKIND & + k149 * HeI / 4._DKIND endif - if ( (imchem .eq. 1) - & .and. (metal .gt. 1.d-9 * d) ) then + + if ( (imchem .eq. 1) .and. (itmask_metal ) ) then scoef = scoef & + kz39 * OII * HI / 16._DKIND & + kz43 * COII * HI / 28._DKIND @@ -1013,8 +1077,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k132 * DI / 2._DKIND & + k153 * HeHII / 5._DKIND endif - if ( (imchem .eq. 1) - & .and. (metal .gt. 1.d-9 * d) ) then + + if ( (imchem .eq. 1) .and. (itmask_metal ) ) then scoef = scoef acoef = acoef & + kz44 * CII / 12._DKIND @@ -1039,9 +1103,11 @@ subroutine lookup_cool_rates0d(output, dtit, & + k29shield + k31shield if (anydust) then + if(itmask_metal ) then scoef = scoef + 2._DKIND * h2dust * & HI * rhoH endif + endif ! contribution of minor species if (ispecies .gt. 2) then scoef = scoef + 2._DKIND * ( @@ -1053,8 +1119,7 @@ subroutine lookup_cool_rates0d(output, dtit, & + k54 * DI / 2._DKIND endif - if (metal .gt. 1.d-9 * d) then - if (imchem .eq. 1) then + if ( (imchem .eq. 1) .and. (itmask_metal ) ) then scoef = scoef + 2._DKIND * ( 0._DKIND & + kz15 * HI * CH / 13._DKIND & + kz16 * HI * CH2 / 14._DKIND @@ -1071,8 +1136,7 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz41 * OHII / 17._DKIND & + kz42 * H2OII / 18._DKIND & + kz51 * CI / 12._DKIND - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then if (idspecies .gt. 0) then scoef = scoef + 2._DKIND * & kdMgSiO3 * 2._DKIND @@ -1090,7 +1154,7 @@ subroutine lookup_cool_rates0d(output, dtit, acoef = acoef & + kdvolorg / H2I * 2._DKIND * 2._DKIND endif - endif + endif endif dspdot(8) = dspdot(8) + (scoef - acoef * H2I) @@ -1137,11 +1201,21 @@ subroutine lookup_cool_rates0d(output, dtit, endif dspdot(9) = dspdot(9) + (scoef - acoef * H2II) + + + + + + + + endif ! (ispecies .gt. 1) then ! --- (D) Now do extra 3-species for molecular HD --- ! if (ispecies .gt. 2) then + + ! ! 1) DI ! @@ -1178,9 +1252,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + 2._DKIND*k53 * HII * HDI /3._DKIND & ) & + k24shield *DI -#ifdef CORRECTED_BY_CHIAKI2020MAY acoef = 0._DKIND -#endif + !! initialize GC202002 if (iradtrans .eq. 1) scoef = scoef + kphHI *DI acoef = k2 * de & + k51 * HI @@ -1212,12 +1285,17 @@ subroutine lookup_cool_rates0d(output, dtit, endif dspdot(12) = dspdot(12) + (scoef - acoef * HDI) + + + endif ! --- (D2) Now do extra 3-species for minor primordial species --- ! if (ispecies .gt. 3) then + + ! 1) DM scoef = @@ -1259,12 +1337,16 @@ subroutine lookup_cool_rates0d(output, dtit, dspdot(15) = dspdot(15) + (scoef - acoef * HeHII) + + + endif ! --- (D3) Now do metal species --- ! - if ( (imchem .eq. 1) - & .and. (metal .gt. 1.d-9 * d) ) then + if (imchem .eq. 1) then + + if (itmask_metal ) then C***** CI ********** scoef = 0._DKIND + 12._DKIND * ( 0._DKIND @@ -1279,8 +1361,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz51 * H2I / 2._DKIND if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then if (idspecies .gt. 0) then - acoef = acoef - & + kdAC / CI * 12._DKIND + acoef = acoef + & + kdAC / CI * 12._DKIND endif endif @@ -1643,12 +1725,15 @@ subroutine lookup_cool_rates0d(output, dtit, endif endif - endif + endif ! itmask_metal + + endif ! imchem ! --- (D4) Now do dust species --- ! - if ( ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) - & .and. (metal .gt. 1.d-9 * d) ) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + + if (itmask_metal ) then if (idspecies .gt. 0) then C***** MgSiO3 ********** @@ -1786,7 +1871,9 @@ subroutine lookup_cool_rates0d(output, dtit, endif - endif + endif ! itmask_metal + + endif ! igrgr or idsub return end diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index f5276a0d..07b41ce5 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -50,7 +50,7 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.metal_chemistry = FALSE; my_chemistry.grain_growth = FALSE; my_chemistry.multi_metals = FALSE; - my_chemistry.metal_abundances = FALSE; + my_chemistry.metal_abundances = 0; my_chemistry.dust_species = 0; my_chemistry.dust_temperature_multi = FALSE; my_chemistry.dust_sublimation = TRUE; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index d47257b8..7c744bf1 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1,5 +1,4 @@ #include "phys_const.def" -#define CHEM_DEBUG !======================================================================= !/////////////////// SUBROUTINE SOLVE_RATE_COOL_G \\\\\\\\\\\\\\\\\\\\\ @@ -526,6 +525,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, logical itmask(in), anydust logical itmask_tmp(in), itmask_nr(in) + logical itmask_metal(in) integer itr, imp_eng, itr_time integer nsp, isp, jsp, id real*8 dspj, err, err_max @@ -536,11 +536,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer,allocatable :: idsp(:) real*8, allocatable :: mtrx(:,:), vec(:) real*8, parameter :: eps = 1.d-4 -#ifdef CHEM_DEBUG - integer ierr_max -! real*8, allocatable :: dummtrx(:,:), dumvec(:) -! real*8 vecDtot -#endif + +! Debug +C integer ierr_max +C real*8, allocatable :: dummtrx(:,:), dumvec(:) +C real*8 vecDtot + ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -629,7 +630,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif -!! write(*,*) 'CHECK1', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 #ifdef ABUNDANCE_CORRECTION call ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, dust, @@ -649,7 +649,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , reforg, volorg, H2Oice & , metal_loc, metal_C30, metal_F13) #endif -!! write(*,*) 'CHECK2', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 ! Loop over zones, and do an entire i-column in one go @@ -729,6 +728,19 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo endif endif ! end rad trans check (divergent from original code) + +! Iteration mask for metal-rich cells + do i = is+1, ie+1 + itmask_metal(i) = .false. + enddo + if (imetal .eq. 1) then + do i = is+1, ie + 1 + itmask_metal(i) = itmask(i) + if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then + itmask_metal(i) = .false. + endif + enddo + endif @@ -748,6 +760,15 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo +! do i = is+1, ie+1 +! if (itmask(i)) then +! delH2Itrial = 0.1_DKIND * H2I(i,j,k) +! H2I(i,j,k) = H2I(i,j,k) - delH2Itrial +! HI (i,j,k) = HI (i,j,k) + delH2Itrial +! write(*,*) HI(i,j,k)/d(i,j,k), H2I(i,j,k)/d(i,j,k) +! endif +! enddo + ! Compute the cooling rate, tgas, tdust, and metallicity for this row call cool1d_multi_g( @@ -854,7 +875,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , gasgr2a, gamma_isrf2a & ) - if (ispecies .gt. 0) then ! Look-up rates as a function of temperature for 1D set of zones @@ -964,7 +984,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k28shield, k29shield, k30shield, k31shield, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask, edot, chunit, dom + & itmask, edot, chunit, dom, metal & ) ! move itmask temporary array @@ -1200,7 +1220,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo ! end loop over i ! Update total and gas energy -!! write(*,*) 'CHECK4', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 + if (icool .eq. 1) then do i = is+1, ie+1 if (itmask(i)) then @@ -1221,7 +1241,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif ! itmask enddo endif -!! write(*,*) 'CHECK5', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 if (ispecies .gt. 0) then @@ -1282,41 +1301,36 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kdAC, kdSiO2D, kdMgO, kdFeS, kdAl2O3 & , kdreforg, kdvolorg, kdH2Oice & ) -!! write(*,*) 'CHECKS', d(1,1,1), Fe(1,1,1) ! Start Newton-Raphson scheme do i = is+1, ie+1 if (itmask_nr(i)) then -!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) -! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) -! & write(*,*) 'CHECKa', d(i,j,k)*dom, tgas(i) -! & , de (i,j,k)/d(i,j,k) -! & , HI (i,j,k)/d(i,j,k) -! & , H2I(i,j,k)/d(i,j,k) - - if ( (d(i,j,k)*dom .gt. 1.d7) - & .and.(tgas(i) .gt. 1650.d0) ) then + if ( (d(i,j,k)*dom .gt. 1.d7) + & .and. ( (tgas(i) .gt. 1650.d0) + & .or.( (e(i,j,k) .ne. e(i,j,k)) + & .or.(e(i,j,k) .le. 1._DKIND) + & ) ) ) then imp_eng = 1 else imp_eng = 0 endif -! If density and temperature are low, update total and gas energy +! If density and temperature are low, update gas energy explicitly -CCCC if (icool .eq. 1) then -CCCC if (imp_eng .eq. 0) then -CCCC e(i,j,k) = e(i,j,k) + -CCCC & real(edot(i)/d(i,j,k)*dtit(i), RKIND) -CCCC endif -CCCC endif + if (icool .eq. 1) then + if (imp_eng .eq. 0) then + e(i,j,k) = e(i,j,k) + + & real(edot(i)/d(i,j,k)*dtit(i), RKIND) + endif + endif ! initialize arrays if (ispecies .gt. 0) nsp = 6 if (ispecies .gt. 1) nsp = nsp + 3 if (ispecies .gt. 2) nsp = nsp + 3 if (ispecies .gt. 3) nsp = nsp + 3 - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (itmask_metal(i)) then if (imchem .eq. 1) then nsp = nsp + 19 if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then @@ -1334,10 +1348,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, allocate(idsp(nsp)) allocate(mtrx(nsp,nsp)) allocate(vec(nsp)) -#ifdef CHEM_DEBUG ! allocate(dummtrx(nsp,nsp)) ! allocate(dumvec(nsp)) -#endif if ( ispecies .gt. 0 ) then dsp( 1) = de(i,j,k) @@ -1362,7 +1374,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(14) = HDII(i,j,k) dsp(15) = HeHII(i,j,k) endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if ( itmask_metal(i) ) then if ( imchem .eq. 1 ) then dsp(16) = CI(i,j,k) dsp(17) = CII(i,j,k) @@ -1443,7 +1455,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, idsp(id) = isp enddo endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (itmask_metal(i)) then if (imchem .eq. 1) then do isp = 16, 34 id = id + 1 @@ -1500,94 +1512,86 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! if timestep becomes too short, do not update - if(itr_time .gt. 5) then - write(6,*) 'DO NOT CONVERGE ' - write(6,*) i,j,k, d(i,j,k)*dom, tgas(i) - write(6,*) aye, utem, uxyz, uaye, urho, utim - write(6,*) dt, d(i,j,k), e(i,j,k) - if ( ispecies .gt. 0 ) then - write(6,*) de(i,j,k), HI(i,j,k), HII(i,j,k) - & , HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) - endif - if ( ispecies .gt. 1 ) then - write(6,*) HM(i,j,k), H2I(i,j,k), H2II(i,j,k) - endif - if ( ispecies .gt. 2 ) then - write(6,*) DI(i,j,k), DII(i,j,k), HDI(i,j,k) - endif - if ( ispecies .gt. 3 ) then - write(6,*) DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) - endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if ( imchem .eq. 1 ) then - write(6,*) CI(i,j,k), CII(i,j,k), CO(i,j,k) - & , CO2(i,j,k) - write(6,*) OI(i,j,k), OH(i,j,k), H2O(i,j,k) - & , O2(i,j,k) - write(6,*) SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) - write(6,*) CH(i,j,k), CH2(i,j,k), COII(i,j,k) - write(6,*) OII(i,j,k), OHII(i,j,k), H2OII(i,j,k) - & , H3OII(i,j,k), O2II(i,j,k) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - write(6,*) Mg(i,j,k) - endif - if (idspecies .gt. 1) then - write(6,*) Al(i,j,k), S(i,j,k), Fe(i,j,k) - endif - endif - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - write(6,*) MgSiO3(i,j,k), AC(i,j,k) - endif - if (idspecies .gt. 1) then - write(6,*) SiM(i,j,k), FeM(i,j,k) - & , Mg2SiO4(i,j,k), Fe3O4(i,j,k) - write(6,*) SiO2D(i,j,k), MgO(i,j,k) - & , FeS(i,j,k), Al2O3(i,j,k) - endif - if (idspecies .gt. 2) then - write(6,*) reforg(i,j,k) - & , volorg(i,j,k), H2Oice(i,j,k) - endif - endif - endif - if ( imetal .eq. 1 ) then - write(6,*) metal(i,j,k) - endif - if (iradtrans .eq. 1) then - write(6,*) kphHI(i,j,k), kphHeI(i,j,k) - & , kphHeII(i,j,k), kdissH2I(i,j,k) - & , photogamma(i,j,k) - endif - - stop - dtit(i) = huge8 - ttot(i) = huge8 - go to 9997 - endif +C if(itr_time .gt. 5) then +C write(6,*) 'DO NOT CONVERGE ' +C & , i,j,k, d(i,j,k)*dom, tgas(i) +! write(6,*) aye, utem, uxyz, uaye, urho, utim +! write(6,*) dt, d(i,j,k), e(i,j,k) +! if ( imetal .eq. 1 ) then +! write(6,*) metal(i,j,k) +! endif +! if ( idustfield .eq. 1 ) then +! write(6,*) dust(i,j,k) +! endif +! if ( ispecies .gt. 0 ) then +! write(6,*) de(i,j,k), HI(i,j,k), HII(i,j,k) +! & , HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) +! endif +! if ( ispecies .gt. 1 ) then +! write(6,*) HM(i,j,k), H2I(i,j,k), H2II(i,j,k) +! endif +! if ( ispecies .gt. 2 ) then +! write(6,*) DI(i,j,k), DII(i,j,k), HDI(i,j,k) +! endif +! if ( ispecies .gt. 3 ) then +! write(6,*) DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) +! endif +! if ( itmask_metal(i) ) then +! if ( imchem .eq. 1 ) then +! write(6,*) CI(i,j,k), CII(i,j,k), CO(i,j,k) +! & , CO2(i,j,k) +! write(6,*) OI(i,j,k), OH(i,j,k), H2O(i,j,k) +! & , O2(i,j,k) +! write(6,*) SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) +! write(6,*) CH(i,j,k), CH2(i,j,k), COII(i,j,k) +! write(6,*) OII(i,j,k), OHII(i,j,k), H2OII(i,j,k) +! & , H3OII(i,j,k), O2II(i,j,k) +! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then +! if (idspecies .gt. 0) then +! write(6,*) Mg(i,j,k) +! endif +! if (idspecies .gt. 1) then +! write(6,*) Al(i,j,k), S(i,j,k), Fe(i,j,k) +! endif +! endif +! endif +! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then +! if (idspecies .gt. 0) then +! write(6,*) MgSiO3(i,j,k), AC(i,j,k) +! endif +! if (idspecies .gt. 1) then +! write(6,*) SiM(i,j,k), FeM(i,j,k) +! & , Mg2SiO4(i,j,k), Fe3O4(i,j,k) +! write(6,*) SiO2D(i,j,k), MgO(i,j,k) +! & , FeS(i,j,k), Al2O3(i,j,k) +! endif +! if (idspecies .gt. 2) then +! write(6,*) reforg(i,j,k) +! & , volorg(i,j,k), H2Oice(i,j,k) +! endif +! endif +! endif +! if (iradtrans .eq. 1) then +! write(6,*) kphHI(i,j,k), kphHeI(i,j,k) +! & , kphHeII(i,j,k), kdissH2I(i,j,k) +! & , photogamma(i,j,k) +! endif +! stop + +C dtit(i) = huge8 +C ttot(i) = huge8 +C go to 9997 +C endif dsp = dsp0 ddsp = 0.d0 -!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) -! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) -! & write(*,*) 'CHECKb', d(i,j,k)*dom, tgas(i) -! & , dsp( 1)/d(i,j,k) -! & , dsp( 2)/d(i,j,k) -! & , dsp( 8)/d(i,j,k) - -! iteration to solve ODEs +! Iteration to solve ODEs err_max=1.d2 itr=0 do while ((itr.lt.20) .and. (err_max.gt.1.d-8)) -!! write(*,*) 'A', 0.75*d(i,j,k)*dom, itr_time, itr -!! write(*,*) 'a', idsp, dtit(i)/dt -!! write(*,*) 'a', dsp/d(i,j,k) - - call lookup_cool_rates0d(itr_time+itr, dtit(i), + call lookup_cool_rates0d(itr, dtit(i), & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, @@ -1707,17 +1711,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , gasgr2a, gamma_isrf2a & , imp_eng) -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) then -!!! write(*,*) 'CHECKc', d(i,j,k)*dom, tgas(i) -!!! & , dspdot( 1)/d(i,j,k)*dtit(i) -!!! & , dspdot( 2)/d(i,j,k)*dtit(i) -!!! & , dspdot( 3)/d(i,j,k)*dtit(i) -!!! write(*,*) 'CHECKd', d(i,j,k)*dom, tgas(i) -!!! & , (dsp( 1)+dspdot( 1)*dtit(i))/d(i,j,k) -!!! & , (dsp( 2)+dspdot( 2)*dtit(i))/d(i,j,k) -!!! & , (dsp( 3)+dspdot( 3)*dtit(i))/d(i,j,k) -!!! endif - do jsp = 1, nsp dspj = eps * dsp(idsp(jsp)) do isp = 1, nsp @@ -1848,8 +1841,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , gasgr2a, gamma_isrf2a & , imp_eng) -!!! write(*,*) 'g', d(i,j,k)*dom, tgas, dspdot1(1:15) - do isp = 1, nsp if ( (dsp(idsp(isp)).eq.0.d0) & .and. (dspdot1(idsp(isp)) @@ -1864,11 +1855,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo ! jsp -!! write(*,*) 'h' -!! do jsp = 1, 13 -!! write(*,*) der(:,jsp) -!! enddo - do isp = 1, nsp do jsp = 1, nsp if(isp .eq. jsp) then @@ -1886,67 +1872,45 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & - ddsp(idsp(isp)) enddo -#ifdef CHEM_DEBUG -! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -! !!! write(*,'(A6,16E10.2)') "CHECKd", vec(idsp(:)) -! !!! dummtrx = mtrx -! !!! dumvec = vec -! vecDtot = -! & vec(10)/0.75/d(i,j,k)/ 2._DKIND -! & + vec(11)/0.75/d(i,j,k)/ 2._DKIND -! & + vec(12)/0.75/d(i,j,k)/ 3._DKIND -! & + vec(13)/0.75/d(i,j,k)/ 2._DKIND -! & + vec(14)/0.75/d(i,j,k)/ 3._DKIND -! endif -#endif +! to get more accuracy + do isp = 1, nsp + vec(isp) = vec(isp)/d(i,j,k) + enddo + +C if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +C write(*,'(A6,16E10.2)') vec(idsp(:)) +C dummtrx = mtrx +C dumvec = vec +C endif call gaussj_g(nsp, mtrx, vec, ierr) if(ierr .eq. 1) then go to 9998 endif -#ifdef CHEM_DEBUG -! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -!!! do isp = 1, nsp -!!! do jsp = 1, nsp -!!! dumvec(isp) = dumvec(isp) -!!! & - dummtrx(isp,jsp)*vec(jsp) -!!! enddo -!!! enddo -!!! write(*,'(17E10.2)') 0.75*d(i,j,k)*dom -!!! & , dumvec(idsp(:)) -! if((itr_time.eq.0).and.(itr.eq.0)) -! & write(*,*) 0.75*d(i,j,k)*dom -! & , dspdot(10)/0.75/d(i,j,k)/ 2._DKIND*dtit(i) -! & + dspdot(11)/0.75/d(i,j,k)/ 2._DKIND*dtit(i) -! & + dspdot(12)/0.75/d(i,j,k)/ 3._DKIND*dtit(i) -! & + dspdot(13)/0.75/d(i,j,k)/ 2._DKIND*dtit(i) -! & + dspdot(14)/0.75/d(i,j,k)/ 3._DKIND*dtit(i) -! & , vecDtot -! & , vec(10)/0.75/d(i,j,k)/ 2._DKIND -! & + vec(11)/0.75/d(i,j,k)/ 2._DKIND -! & + vec(12)/0.75/d(i,j,k)/ 3._DKIND -! & + vec(13)/0.75/d(i,j,k)/ 2._DKIND -! & + vec(14)/0.75/d(i,j,k)/ 3._DKIND -! endif -#endif +C if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +C do isp = 1, nsp +C do jsp = 1, nsp +C dumvec(isp) = dumvec(isp) +C & - dummtrx(isp,jsp)*vec(jsp) +C enddo +C enddo +C write(*,'(17E10.2)') d(i,j,k)*dom +C & , dumvec(idsp(:)) +C endif + +! multiply with density again + do isp = 1, nsp + vec(isp) = vec(isp)*d(i,j,k) + enddo do isp = 1, nsp ddsp(idsp(isp)) = ddsp(idsp(isp)) + vec(isp) dsp(idsp(isp)) = dsp(idsp(isp)) + vec(isp) enddo -!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) -! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) -! & write(*,*) 'CHECKf', d(i,j,k)*dom, tgas(i) -! & , dsp( 1)/d(i,j,k) -! & , dsp( 2)/d(i,j,k) -! & , dsp( 8)/d(i,j,k) - err_max = 0.d0 -#ifdef CHEM_DEBUG - ierr_max = 0 -#endif +C ierr_max = 0 do isp = 1, nsp if(dsp(idsp(isp)) .gt. tiny8) then err = dabs(vec(isp) / dsp(idsp(isp))) @@ -1955,36 +1919,91 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif if(err .gt. err_max) then err_max = err -#ifdef CHEM_DEBUG - ierr_max = idsp(isp) -#endif +C ierr_max = idsp(isp) endif enddo -#ifdef CHEM_DEBUG -! write(*,*) 0.75*d(i,j,k)*dom, tgas(i) -! & , itr_time, itr -! & , ierr_max -! & , dsp(ierr_max)/d(i,j,k)/0.75_DKIND -!! & , (dsp(idsp(isp))/d(i,j,k), isp=1,nsp) -!! & , dsp(2)/d(i,j,k)/0.75_DKIND -!! & , dsp(8)/d(i,j,k)/0.75_DKIND/2._DKIND -#endif + itr=itr+1 enddo 9998 continue -#ifdef UNUSED - if ( itr .ge. 20 ) then - ierr = 1 +C TEST OUTPUT +! write(6,*) ' ' +C write(6,*) '#', imp_eng, itr_time, ttot(i), dtit(i) +C write(6,*) i,j,k, d(i,j,k)*dom, tgas(i) +! if ( imetal .eq. 1 ) then +! write(6,*) metal(i,j,k)/d(i,j,k) +! endif +! if ( idustfield .eq. 1 ) then +! write(6,*) dust(i,j,k)/d(i,j,k) +! endif +C if ( ispecies .gt. 0 ) then +C write(6,*) (dsp(isp)/d(i,j,k), isp= 1, 6) +C endif +C if ( ispecies .gt. 1 ) then +C write(6,*) (dsp(isp)/d(i,j,k), isp= 7, 9) +C endif +! if ( ispecies .gt. 2 ) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 10, 12) +! endif +! if ( ispecies .gt. 3 ) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 13, 15) +! endif +! if ( itmask_metal(i) ) then +! if ( imchem .eq. 1 ) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 16, 19) +! write(6,*) (dsp(isp)/d(i,j,k), isp= 20, 23) +! write(6,*) (dsp(isp)/d(i,j,k), isp= 24, 26) +! write(6,*) (dsp(isp)/d(i,j,k), isp= 27, 29) +! write(6,*) (dsp(isp)/d(i,j,k), isp= 30, 34) +! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then +! if (idspecies .gt. 0) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 35, 35) +! endif +! if (idspecies .gt. 1) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 36, 38) +! endif +! endif +! endif +! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then +! if (idspecies .gt. 0) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 39, 40) +! endif +! if (idspecies .gt. 1) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 41, 44) +! write(6,*) (dsp(isp)/d(i,j,k), isp= 45, 48) +! endif +! if (idspecies .gt. 2) then +! write(6,*) (dsp(isp)/d(i,j,k), isp= 49, 51) +! endif +! endif +! endif +! if (iradtrans .eq. 1) then +! write(6,*) kphHI(i,j,k), kphHeI(i,j,k) +! & , kphHeII(i,j,k), kdissH2I(i,j,k) +! & , photogamma(i,j,k) +! endif + +! Check if the fractions are valid after an iteration +! if ( itr .ge. 20 ) then +! ierr = 1 +! endif + if (icool .eq. 1) then + if (imp_eng .eq. 0) then + if ( (e(i,j,k) .ne. e(i,j,k)) + & .or. (e(i,j,k) .le. 0._DKIND) ) then + ierr = 1 + endif + else + do isp = 1, nsp + if ( (dsp(isp) .ne. dsp(isp)) + & .or. (dsp(isp) .le. 0._DKIND) ) then + ierr = 1 + endif + enddo + endif endif - do isp = 1, nsp - if ( ( dsp(idsp(isp)) .lt. 0.d0 ) - & .or. ( dsp(idsp(isp)) .ne. dsp(idsp(isp)) ) ) then - ierr = 1 - endif - enddo -#endif if(ierr .eq. 1) then dtit(i) = 0.5d0*dtit(i) endif @@ -2015,7 +2034,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, HDII(i,j,k) = dsp(14) HeHII(i,j,k) = dsp(15) endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if ( itmask_metal(i) ) then if ( imchem .eq. 1 ) then CI(i,j,k) = dsp(16) CII(i,j,k) = dsp(17) @@ -2072,42 +2091,24 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, e(i,j,k) = dsp(i_eng) - if (icool .eq. 1) then - if (imp_eng .eq. 0) then - e(i,j,k) = e(i,j,k) + - & real(edot(i)/d(i,j,k)*dtit(i), RKIND) - endif - endif - 9997 continue deallocate(idsp) deallocate(vec) deallocate(mtrx) -#ifdef CHEM_DEBUG + ! deallocate(dumvec) ! deallocate(dummtrx) -#endif - -!! if((i.eq.12).and.(j.eq.6).and.(k.eq.6)) -! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) -! & write(*,*) 'CHECKg', d(i,j,k)*dom, e(i,j,k) -! & , de(i,j,k)/d(i,j,k) -! & , HI(i,j,k)/d(i,j,k) -! & , H2I(i,j,k)/d(i,j,k) endif enddo endif ! if (ispecies .gt. 0) then -!! write(*,*) 'CHECK6', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 - ! return itmask do i = is+1, ie+1 itmask(i) = itmask_tmp(i) enddo -!!! write(*,*) 'j', de, HI, HII ! Add the timestep to the elapsed time for each cell and find ! minimum elapsed time step in this row @@ -2119,7 +2120,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & tolerance*dt) itmask(i) = .false. if (ttot(i).lt.ttmin) ttmin = ttot(i) enddo -!!! write(*,*) 'k', de, HI, HII ! If all cells are done (on this slice), then exit @@ -2130,23 +2130,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo ! end of 'do iter = 1, itmax' 9999 continue -!! write(*,*) 'l', de, HI, HII -! do i = is+1, ie+1 -!!! if(tgas(i) .lt. 1.d1) then -!!! write(*,*) 'LOWTEMP' -! if(d(i,j,k)*dom .gt. 5.d5) then -! write(*,*) 'HIGHDENSa' -!!! if((d(i,j,k)*dom .gt. 5.d5) -!!! & .and. (tgas(i) .lt. 2.d2) ) then -!!! write(*,*) 'STRANGE' -! if( ((j-1) + (k-1)*jn)*in+i .eq. 1410 ) then -! write(*,*) 'HIGHDENSa' -! & ,((j-1) + (k-1)*jn)*in+i -! & , d(i,j,k)*dom, e(i,j,k) -! & , kphHI(i,j,k) -! & , kdissH2I(i,j,k) -! endif -! enddo ! Abort if iteration count exceeds maximum @@ -2214,7 +2197,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Correct the species to ensure consistency (i.e. type conservation) -!! write(*,*) 'CHECK7', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 #ifdef ABUNDANCE_CORRECTION call make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & HM, H2I, H2II, DI, DII, HDI, metal, @@ -2242,8 +2224,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, #endif endif -!! write(*,*) 'CHECK8', d(1,1,1), FeM(1,1,1)/d(1,1,1)/56.d0 - flush(6) + return end @@ -2938,6 +2919,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, parameter (mh = mass_h) !DPC real*8 nSSh, nratio + logical itmask_metal(in) ! debug integer item @@ -3193,52 +3175,30 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & (kz53a(indixe(i)+1) -kz53a(indixe(i)))*tdef(i) kz54(i) = kz54a(indixe(i)) + & (kz54a(indixe(i)+1) -kz54a(indixe(i)))*tdef(i) -#define CHEM_TEMPO -#ifdef CHEM_TEMPO -!!!!!!!!!! He-baring -!!!!!!!!!! k3(i) = 0.d0 -!!!!!!!!!! k4(i) = 0.d0 -!!!!!!!!!! k5(i) = 0.d0 -!!!!!!!!!! k6(i) = 0.d0 -!!!!!!!!!! k58(i) = 0.d0 -!!!!!!!!!! k148(i) = 0.d0 -!!!!!!!!!! k149(i) = 0.d0 -!!!!!!!!!! k150(i) = 0.d0 -!!!!!!!!!! k151(i) = 0.d0 -!!!!!!!!!! k152(i) = 0.d0 -!!!!!!!!!! k153(i) = 0.d0 - -!!!!!!!!!! C-baring -!!!! kz15(i) = 0.d0 -!!!! kz16(i) = 0.d0 -!!!! kz20(i) = 0.d0 -!!!! kz23(i) = 0.d0 -!! kz26(i) = 0.d0 -!!!! kz27(i) = 0.d0 -!! kz28(i) = 0.d0 -!! kz29(i) = 0.d0 -!! kz32(i) = 0.d0 -!! kz37(i) = 0.d0 -!! kz38(i) = 0.d0!!!!! -!! kz43(i) = 0.d0 -!!!! kz44(i) = 0.d0 -!!!! kz51(i) = 0.d0 - -!!!!!!!!!! H3OII -!! kz42(i) = 0.d0 -!! kz48(i) = 0.d0 -!! kz49(i) = 0.d0 -#endif endif enddo endif +! Iteration mask for metal-rich cells + + do i = is+1, ie+1 + itmask_metal(i) = .false. + enddo + if (imetal .eq. 1) then + do i = is+1, ie + 1 + itmask_metal(i) = itmask(i) + if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then + itmask_metal(i) = .false. + endif + enddo + endif + ! Compute grain size increment if ( (anydust) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( - & immulti, imabund, idspecies, igrgr, itmask + & immulti, imabund, idspecies, igrgr, itmask_metal & , in, jn, kn, is, ie, j, k, dom, d & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 @@ -3304,7 +3264,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if(idspecies .eq. 0) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask_metal(i)) then ! Assume dust melting at T > 1500 K @@ -3365,7 +3325,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, enddo do i = is+1, ie+1 - if (itmask(i)) then + if (itmask_metal(i)) then if (itdmulti .eq. 0) then @@ -3503,7 +3463,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Compute grain growth rate do i = is+1, ie+1 - if (itmask(i)) then + if (itmask_metal(i)) then if (igrgr .eq. 1) then @@ -3596,57 +3556,111 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, kdH2Oice (i) = 0.d0 endif - if (idspecies .gt. 0) then - if (tMgSiO3 (i) .gt. 1222.d0) then - kdMgSiO3 (i) = (tiny8 - MgSiO3 (i,j,k)) / dt - endif - if (tAC (i) .gt. 1800.d0) then - kdAC (i) = (tiny8 - AC (i,j,k)) / dt - endif - endif + if (itdmulti .eq. 0) then - if (idspecies .gt. 1) then - if (tSiM (i) .gt. 1500.d0) then - kdSiM (i) = (tiny8 - SiM (i,j,k)) / dt - endif - if (tFeM (i) .gt. 1500.d0) then - kdFeM (i) = (tiny8 - FeM (i,j,k)) / dt - endif - if (tMg2SiO4 (i) .gt. 1277.d0) then - kdMg2SiO4 (i) = (tiny8 - Mg2SiO4 (i,j,k)) / dt - endif - if (tFe3O4 (i) .gt. 1500.d0) then - kdFe3O4 (i) = (tiny8 - Fe3O4 (i,j,k)) / dt - endif - if (tSiO2D (i) .gt. 1500.d0) then - kdSiO2D (i) = (tiny8 - SiO2D (i,j,k)) / dt - endif - if (tMgO (i) .gt. 1500.d0) then - kdMgO (i) = (tiny8 - MgO (i,j,k)) / dt + if (idspecies .gt. 0) then + if (tdust (i) .gt. 1222.d0) then + kdMgSiO3 (i) = (tiny8 - MgSiO3 (i,j,k)) / dt + endif + if (tdust (i) .gt. 1800.d0) then + kdAC (i) = (tiny8 - AC (i,j,k)) / dt + endif endif - if (tFeS (i) .gt. 680.d0) then - kdFeS (i) = (tiny8 - FeS (i,j,k)) / dt + + if (idspecies .gt. 1) then + if (tdust (i) .gt. 1500.d0) then + kdSiM (i) = (tiny8 - SiM (i,j,k)) / dt + endif + if (tdust (i) .gt. 1500.d0) then + kdFeM (i) = (tiny8 - FeM (i,j,k)) / dt + endif + if (tdust (i) .gt. 1277.d0) then + kdMg2SiO4 (i) = (tiny8 - Mg2SiO4 (i,j,k)) / dt + endif + if (tdust (i) .gt. 1500.d0) then + kdFe3O4 (i) = (tiny8 - Fe3O4 (i,j,k)) / dt + endif + if (tdust (i) .gt. 1500.d0) then + kdSiO2D (i) = (tiny8 - SiO2D (i,j,k)) / dt + endif + if (tdust (i) .gt. 1500.d0) then + kdMgO (i) = (tiny8 - MgO (i,j,k)) / dt + endif + if (tdust (i) .gt. 680.d0) then + kdFeS (i) = (tiny8 - FeS (i,j,k)) / dt + endif + if (tdust (i) .gt. 1500.d0) then + kdAl2O3 (i) = (tiny8 - Al2O3 (i,j,k)) / dt + endif endif - if (tAl2O3 (i) .gt. 1500.d0) then - kdAl2O3 (i) = (tiny8 - Al2O3 (i,j,k)) / dt + + if (idspecies .gt. 2) then + if (tdust (i) .gt. 575.d0) then + kdreforg (i) = (tiny8 - reforg (i,j,k)) / dt + endif + if (tdust (i) .gt. 375.d0) then + kdvolorg (i) = (tiny8 - volorg (i,j,k)) / dt + endif + if (tdust (i) .gt. 153.d0) then + kdH2Oice (i) = (tiny8 - H2Oice (i,j,k)) / dt + endif endif - endif - if (idspecies .gt. 2) then - if (treforg (i) .gt. 575.d0) then - kdreforg (i) = (tiny8 - reforg (i,j,k)) / dt + else + + if (idspecies .gt. 0) then + if (tMgSiO3 (i) .gt. 1222.d0) then + kdMgSiO3 (i) = (tiny8 - MgSiO3 (i,j,k)) / dt + endif + if (tAC (i) .gt. 1800.d0) then + kdAC (i) = (tiny8 - AC (i,j,k)) / dt + endif endif - if (tvolorg (i) .gt. 375.d0) then - kdvolorg (i) = (tiny8 - volorg (i,j,k)) / dt + + if (idspecies .gt. 1) then + if (tSiM (i) .gt. 1500.d0) then + kdSiM (i) = (tiny8 - SiM (i,j,k)) / dt + endif + if (tFeM (i) .gt. 1500.d0) then + kdFeM (i) = (tiny8 - FeM (i,j,k)) / dt + endif + if (tMg2SiO4 (i) .gt. 1277.d0) then + kdMg2SiO4 (i) = (tiny8 - Mg2SiO4 (i,j,k)) / dt + endif + if (tFe3O4 (i) .gt. 1500.d0) then + kdFe3O4 (i) = (tiny8 - Fe3O4 (i,j,k)) / dt + endif + if (tSiO2D (i) .gt. 1500.d0) then + kdSiO2D (i) = (tiny8 - SiO2D (i,j,k)) / dt + endif + if (tMgO (i) .gt. 1500.d0) then + kdMgO (i) = (tiny8 - MgO (i,j,k)) / dt + endif + if (tFeS (i) .gt. 680.d0) then + kdFeS (i) = (tiny8 - FeS (i,j,k)) / dt + endif + if (tAl2O3 (i) .gt. 1500.d0) then + kdAl2O3 (i) = (tiny8 - Al2O3 (i,j,k)) / dt + endif endif - if (tH2Oice (i) .gt. 153.d0) then - kdH2Oice (i) = (tiny8 - H2Oice (i,j,k)) / dt + + if (idspecies .gt. 2) then + if (treforg (i) .gt. 575.d0) then + kdreforg (i) = (tiny8 - reforg (i,j,k)) / dt + endif + if (tvolorg (i) .gt. 375.d0) then + kdvolorg (i) = (tiny8 - volorg (i,j,k)) / dt + endif + if (tH2Oice (i) .gt. 153.d0) then + kdH2Oice (i) = (tiny8 - H2Oice (i,j,k)) / dt + endif endif + endif endif - endif ! itmask + endif ! itmask_metal enddo endif !! idspecies @@ -3978,20 +3992,20 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif -!!#define USE_PALLA_SALPETER_STAHLER1983 -!!#ifdef USE_PALLA_SALPETER_STAHLER1983 -!! if (ispecies .gt. 1 .and. ithreebody .eq. 1) then -!! do i = is+1, ie+1 -!! if (itmask(i)) then -!! nh = (HI(i,j,k) + H2I(i,j,k)/2._DKIND)*dom -!! k13ind = 1._DKIND / (1._DKIND + nh / k13dd(i,3)) -!! k13(i) = 10._DKIND**( -!! & (1._DKIND-k13ind) * k13dd(i,2) -!! & + k13ind * k13dd(i,1) ) -!! endif -!! enddo -!! endif -!!#endif +!#define USE_PALLA_SALPETER_STAHLER1983 +!#ifdef USE_PALLA_SALPETER_STAHLER1983 +! if (ispecies .gt. 1 .and. ithreebody .eq. 1) then +! do i = is+1, ie+1 +! if (itmask(i)) then +! nh = (HI(i,j,k) + H2I(i,j,k)/2._DKIND)*dom +! k13ind = 1._DKIND / (1._DKIND + nh / k13dd(i,3)) +! k13(i) = 10._DKIND**( +! & (1._DKIND-k13ind) * k13dd(i,2) +! & + k13ind * k13dd(i,1) ) +! endif +! enddo +! endif +!#endif #endif /* USE_DENSITY_DEPENDENT_H2_DISSOCIATION_RATE */ !! if(itmask(1)) !! & write(*,'(A1,36E9.1)') 'c', @@ -4024,7 +4038,7 @@ subroutine rate_timestep_g( & k28shield, k29shield, k30shield, k31shield, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask, edot, chunit, dom + & itmask, edot, chunit, dom, metal & ) ! ------------------------------------------------------------------- @@ -4046,6 +4060,7 @@ subroutine rate_timestep_g( & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), & d(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn) + R_PREC metal(in,jn,kn) ! Radiative Transfer Fields R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn) @@ -4131,9 +4146,10 @@ subroutine rate_timestep_g( ! Add H2 formation on dust grains if (anydust) then + if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then HIdot(i) = HIdot(i) & - 2._DKIND * h2dust(i) * rhoH(i) * HI(i,j,k) - ! correct GC20200701 + endif ! correct GC20200701 endif ! Compute the electron density rate-of-change @@ -4157,6 +4173,17 @@ subroutine rate_timestep_g( & + k25shield(i)*HeII(i,j,k)/4._DKIND & + k26shield(i)*HeI(i,j,k)/4._DKIND) +! HII, HeII, HeIII recombination heating + + edot(i) = edot(i) - chunit * ( + & 13.6_DKIND*( k1(i) * HI(i,j,k) * de(i,j,k) + & - k2(i) * HII(i,j,k) * de(i,j,k) ) + & + 24.6_DKIND*( k3(i) * HeI(i,j,k) * de(i,j,k)/4._DKIND + & - k4(i) * HeII(i,j,k) * de(i,j,k)/4._DKIND ) + & + 79.0_DKIND*( k5(i) * HeII(i,j,k) * de(i,j,k)/4._DKIND + & - k6(i) * HeIII(i,j,k)* de(i,j,k)/4._DKIND ) + & ) + ! H2 formation heating ! Equation 23 from Omukai (2000) @@ -4181,10 +4208,12 @@ subroutine rate_timestep_g( if (anydust) then + if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then H2delta(i) = H2delta(i) + & h2dust(i) * HI(i,j,k) * rhoH(i) * & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) endif + endif ! H2dmag = abs(H2delta)/( ! & HI(i,j,k)*( k22(i) * HI(i,j,k)**2._DKIND @@ -4197,54 +4226,18 @@ subroutine rate_timestep_g( ! & + H2I(i,j,k)*( k21(i) * HI(i,j,k)**2.0_DKIND ! & - k23(i) * H2I(i,j,k)) !H * (k22 * H^2 - k13 * H_2) + H_2 * (k21 * H^2 - k23 * H_2) */ -#ifdef CHEM_DEBUG -CCCCC chunit = (1.60218e-12_DKIND)/(2._DKIND*(xbase1/tbase1)**2*mh) ! 1 eV per H2 formed -CCCCC dom = 1.333333333333333 -CCCCC tbase1 = 1406663214374408.5 -CCCCC xbase1 = 8.4155002150553872E+020 -CCCCC coolunit*dom/mh = vbase**2 / tbase1 = 2.5444239786382621E-004 -CCCCC coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) -CCCCC = vbase1**2 * mh / dom / tbase1 -! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -!!! write(*,*) -!!! & d(i,j,k) -!!! & , k22(i) * 0.75**3 * dom / 1406663214374408.5 -!!! & , HI(i,j,k) / 0.75 -!!! & , k22(i) * HI(i,j,k)**3 / 0.75 /1406663214374408.5 -!! write(*,*) -!! & d(i,j,k) -!! & , 4.48_DKIND*(1.60218e-12_DKIND) -!! & , k22(i) * HI(i,j,k)**3 / 0.75 /1406663214374408.5 -!! & , h2heatfac(i) -!! & , 4.48_DKIND*(1.60218e-12_DKIND) ! erg -!! & * k22(i) * HI(i,j,k)**3 / 0.75 /1406663214374408.5 ! /cc/s -!! & * h2heatfac(i) -!! & / (d(i,j,k) / 0.75 * 1.6726d-24) ! / (g/cc) -!! & , HI(i,j,k) * -!! & ( 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND ) -!! & * h2heatfac(i) -!! & /d(i,j,k)*1.60218e-12_DKIND -!! & / 2._DKIND / 1.6726d-24 / 1406663214374408.5 -! write(*,*) -! & d(i,j,k) -! & , h2heatfac(i) -! & , HI(i,j,k) * -! & ( 3.53_DKIND * k8 (i) * HM(i,j,k) ) -! & * h2heatfac(i) -! & *chunit/d(i,j,k)*2.5444239786382621E-004 -! & , HI(i,j,k) * -! & ( 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND ) -! & * h2heatfac(i) -! & *chunit/d(i,j,k)*2.5444239786382621E-004 -! & , HI(i,j,k) * -! & (- 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND ) -! & *chunit/d(i,j,k)*2.5444239786382621E-004 -! & , h2dust(i) * HI(i,j,k) * -! & (0.2_DKIND + 4.2_DKIND * h2heatfac(i)) -! & *chunit/d(i,j,k)*2.5444239786382621E-004 -! & , chunit*H2delta(i)/d(i,j,k)*2.5444239786382621E-004 -! endif -#endif + +! write(*,*) +! & d(i,j,k)*dom +! & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) +! & * h2heatfac(i)*chunit/d(i,j,k) +! & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) +! & * h2heatfac(i)*chunit/d(i,j,k) +! & ,- 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) +! & *chunit/d(i,j,k) +! & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) * HI(i,j,k) +! & *rhoH(i) * chunit/d(i,j,k) + endif ! itmask enddo endif @@ -4431,6 +4424,21 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, integer i real*8 scoef, acoef + logical itmask_metal(in) + +! Iteration mask for metal-rich cells + + do i = is+1, ie+1 + itmask_metal(i) = .false. + enddo + if (imetal .eq. 1) then + do i = is+1, ie + 1 + itmask_metal(i) = itmask(i) + if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then + itmask_metal(i) = .false. + endif + enddo + endif ! A) the 6-species integrator ! @@ -4614,8 +4622,10 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if (iradtrans .eq. 1) acoef = acoef + kphHI(i,j,k) if (anydust) then + if(itmask_metal(i)) then acoef = acoef + 2._DKIND * h2dust(i) * rhoH(i) endif + endif #ifdef CONTRIBUTION_OF_MINOR_SPECIES if (ispecies .gt. 2) then scoef = scoef @@ -4641,10 +4651,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k151(i) * HeII(i,j,k) / 4._DKIND & + k152(i) * HeHII(i,j,k) / 5._DKIND endif -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) -!!! & write(*,*) 'HI e', scoef, acoef - if ( (imchem .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then + + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then scoef = scoef & + kz20(i) * CI(i,j,k) * H2I(i,j,k) / 24._DKIND & + kz21(i) * OI(i,j,k) * H2I(i,j,k) / 32._DKIND @@ -4678,8 +4686,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz39(i) * OII(i,j,k) / 16._DKIND & + kz43(i) * COII(i,j,k) / 28._DKIND endif -!!! if((i.eq.10).and.(j.eq.10).and.(k.eq.7)) -!!! & write(*,*) 'HI f', scoef, acoef HIp(i) = ( scoef*dtit(i) + HI(i,j,k) ) / & ( 1. + acoef*dtit(i) ) if (HIp(i) .ne. HIp(i)) then @@ -4729,8 +4735,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k148(i) * HeI(i,j,k) / 4._DKIND & + k149(i) * HeI(i,j,k) / 4._DKIND endif - if ( (imchem .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then + + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then scoef = scoef & + kz39(i) * OII(i,j,k) * HI(i,j,k) / 16._DKIND & + kz43(i) * COII(i,j,k) * HI(i,j,k) / 28._DKIND @@ -4787,8 +4793,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k132(i) * DI(i,j,k) / 2._DKIND & + k153(i) * HeHII(i,j,k) / 5._DKIND endif - if ( (imchem .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then + + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then scoef = scoef acoef = acoef & + kz44(i) * CII(i,j,k) / 12._DKIND @@ -4813,9 +4819,11 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k29shield(i) + k31shield(i) if (anydust) then + if(itmask_metal(i)) then scoef = scoef + 2._DKIND * h2dust(i) * & HI(i,j,k) * rhoH(i) endif + endif #ifdef CONTRIBUTION_OF_MINOR_SPECIES if (ispecies .gt. 2) then scoef = scoef + 2._DKIND * ( @@ -4827,8 +4835,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k54(i) * DI (i,j,k) / 2._DKIND endif #endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then scoef = scoef + 2._DKIND * ( 0._DKIND & + kz15(i) * HI(i,j,k) * CH(i,j,k) / 13._DKIND & + kz16(i) * HI(i,j,k) * CH2(i,j,k) / 14._DKIND @@ -4845,8 +4852,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz41(i) * OHII(i,j,k) / 17._DKIND & + kz42(i) * H2OII(i,j,k) / 18._DKIND & + kz51(i) * CI(i,j,k) / 12._DKIND - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if ((igrgr .eq. 1) .or. (idsub .eq. 1)) then if (idspecies .gt. 0) then scoef = scoef + 2._DKIND * & kdMgSiO3 (i) * 2._DKIND @@ -4864,7 +4870,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, acoef = acoef & + kdvolorg (i) / H2I(i,j,k) * 2._DKIND * 2._DKIND endif - endif + endif endif H2Ip(i) = ( scoef*dtit(i) + H2I(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -4981,6 +4987,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = 3._DKIND*(k52(i) * DII(i,j,k)* & H2I(i,j,k)/2._DKIND/2._DKIND & + k54(i) * DI(i,j,k) * H2I(i,j,k)/2._DKIND/2._DKIND +!! & + 2._DKIND*k56(i) * DI(i,j,k) * HM(i,j,k)/2._DKIND + !! corrected by GC202005 & + k56(i) * DI(i,j,k) * HM(i,j,k)/2._DKIND & ) acoef = k53(i) * HII(i,j,k) @@ -5054,8 +5062,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! if (imchem .eq. 1) then do i = is+1, ie+1 - if (itmask(i)) then - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (itmask_metal(i)) then C***** CI ********** scoef = 0._DKIND + 12._DKIND * ( 0._DKIND @@ -5339,7 +5346,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & ) acoef = 0._DKIND & + kz41(i) * H2I(i,j,k) / 2._DKIND -!! & + kz45(i) * de(i,j,k) OHIIp(i) = ( scoef*dtit(i) + OHII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5435,17 +5441,15 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, endif endif - endif - endif ! itmask + endif ! itmask_metal enddo - endif + endif ! imchem ! --- (D4) Now do dust species --- ! - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then do i = is+1, ie+1 - if (itmask(i)) then - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (itmask_metal(i)) then if (idspecies .gt. 0) then C***** MgSiO3 ********** @@ -5583,10 +5587,9 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, endif - endif - endif ! itmask + endif ! itmask_metal enddo - endif + endif ! igrgr or idsub ! --- (E) Set densities from 1D temps to 3D fields --- @@ -5615,8 +5618,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if (ispecies .gt. 3) & de(i,j,k) = de(i,j,k) - DM(i,j,k)/2._RKIND & + HDII(i,j,k)/3._RKIND + HeHII(i,j,k)/5._RKIND - if ( (imchem .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) & de(i,j,k) = de(i,j,k) & + CII(i,j,k)/12._RKIND + COII(i,j,k)/28._RKIND & + OII(i,j,k)/16._RKIND + OHII(i,j,k)/17._RKIND @@ -5644,8 +5646,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, HeHII(i,j,k) = max(real(HeHIIp(i), RKIND), tiny) endif - if ( (imchem .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) then ! do not remove + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then CI(i,j,k) = max(real(CIp(i) , RKIND), tiny) CII(i,j,k) = max(real(CIIp(i) , RKIND), tiny) CO(i,j,k) = max(real(COp(i) , RKIND), tiny) @@ -5675,9 +5676,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, Fe(i,j,k) = max(real(Fep(i) , RKIND), tiny) endif endif - endif - if ( metal(i,j,k) .gt. 1.d-9 * d(i,j,k) ) then ! do not remove if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then if (idspecies .gt. 0) then MgSiO3(i,j,k) = max(real(MgSiO3p(i) , RKIND), tiny) @@ -5699,7 +5698,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, H2Oice(i,j,k) = max(real(H2Oicep(i) , RKIND), tiny) endif endif - endif + endif ! imchem endif ! itmask ! @@ -5818,6 +5817,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , Sig(in), Sg(in), Feg(in) real*8 Cd(in), Od(in), Mgd(in), Ald(in) & , Sid(in), Sd(in), Fed(in) + logical itmask_metal(in) ! Loop over all zones @@ -5879,6 +5879,19 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif +! Iteration mask for metal-rich cells + + do i = is+1, ie + 1 + itmask_metal(i) = .false. + enddo + if (imetal .eq. 1) then + do i = is+1, ie + 1 + if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then + itmask_metal(i) = .true. + endif + enddo + endif + if(imchem .gt. 0) then if(immulti .eq. 0) then iSN0 = imabund + 1 @@ -5959,7 +5972,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo do i = is+1, ie+1 - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (itmask_metal(i)) then OH (i,j,k) = abs(OH (i,j,k)) H2O (i,j,k) = abs(H2O (i,j,k)) CH (i,j,k) = abs(CH (i,j,k)) @@ -6038,8 +6051,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, if (imchem .eq. 1) then do i = is+1, ie+1 - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - + if (itmask_metal(i)) then CI(i,j,k) = abs(CI(i,j,k) ) CII(i,j,k) = abs(CII(i,j,k) ) CO(i,j,k) = abs(CO(i,j,k) ) @@ -6059,7 +6071,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = abs(H2OII(i,j,k) ) H3OII(i,j,k) = abs(H3OII(i,j,k) ) O2II(i,j,k) = abs(O2II(i,j,k) ) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + endif + enddo + endif + + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + do i = is+1, ie+1 + if (itmask_metal(i)) then if (idspecies .gt. 0) then Mg(i,j,k) = abs(Mg(i,j,k) ) MgSiO3(i,j,k) = abs(MgSiO3(i,j,k) ) @@ -6084,7 +6102,12 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2Oice(i,j,k) = abs(H2Oice(i,j,k) ) endif endif + enddo + endif + if (imchem .eq. 1) then + do i = is+1, ie+1 + if (itmask_metal(i)) then !! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then if (d(i,j,k)*dom .lt. & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 @@ -6137,8 +6160,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 16._DKIND/32._DKIND *volorg(i,j,k) & + 16._DKIND/18._DKIND *H2Oice(i,j,k) endif -!! write(*,*) 'Od ', totalOd/metal(i,j,k) -!! & , Od(i)/metal(i,j,k) correctOd = real(Od(i)/totalOd, RKIND) if (idspecies .gt. 0) then MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctOd @@ -6194,8 +6215,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, totalSig = SiI(i,j,k) & + 28._DKIND/ 44._DKIND* SiOI(i,j,k) & + 28._DKIND/ 60._DKIND*SiO2I(i,j,k) -!! write(*,*) 'Sig', totalSig/metal(i,j,k) -!! & , Sig(i)/metal(i,j,k) correctSig = real(Sig(i)/totalSig, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSig SiOI(i,j,k) = SiOI(i,j,k)*correctSig @@ -6210,8 +6229,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 28._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 28._DKIND/ 60._DKIND* SiO2D(i,j,k) endif -!! write(*,*) 'Sid', totalSid/metal(i,j,k) -!! & , Sid(i)/metal(i,j,k) correctSid = real(Sid(i)/totalSid, RKIND) if (idspecies .gt. 0) then MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctSid @@ -6232,8 +6249,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, totalFed = FeM(i,j,k) & +168._DKIND/232._DKIND*Fe3O4(i,j,k) & + 56._DKIND/ 88._DKIND* FeS(i,j,k) -!! write(*,*) 'Fed', (totalFed)/metal(i,j,k) -!! & , (Fed(i))/metal(i,j,k) correctFed = real(Fed(i)/totalFed, RKIND) FeM(i,j,k) = FeM(i,j,k)*correctFed Fe3O4(i,j,k) = Fe3O4(i,j,k)*correctFed @@ -6242,8 +6257,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, if (idspecies .gt. 0) then totalMgg = Mg(i,j,k) -!! write(*,*) 'Mgg', totalMgg/metal(i,j,k) -!! & , Mgg(i)/metal(i,j,k) correctMgg = real( Mgg(i)/totalMgg, RKIND) Mg(i,j,k) = Mg(i,j,k) *correctMgg totalMgd = 24._DKIND/100._DKIND* MgSiO3(i,j,k) @@ -6252,8 +6265,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) endif -!! write(*,*) 'Mgd', totalMgd/metal(i,j,k) -!! & , Mgd(i)/metal(i,j,k) correctMgd = real( Mgd(i)/totalMgd, RKIND) MgSiO3(i,j,k) = MgSiO3(i,j,k) *correctMgd if (idspecies .gt. 1) then @@ -6422,8 +6433,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, SiOI(i,j,k) = SiOI(i,j,k)*correctSi SiO2I(i,j,k) = SiO2I(i,j,k)*correctSi else -!! write(*,*) 'Sit', (totalSi)/metal(i,j,k) -!! & , (Sit(i))/metal(i,j,k) correctSi = real(Sit(i)/totalSi, RKIND) SiI(i,j,k) = SiI(i,j,k)*correctSi SiOI(i,j,k) = SiOI(i,j,k)*correctSi @@ -6459,8 +6468,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + 48._DKIND/140._DKIND*Mg2SiO4(i,j,k) & + 24._DKIND/ 40._DKIND* MgO(i,j,k) endif -!! write(*,*) 'Mgt', totalMg/metal(i,j,k) -!! & , Mgt(i)/metal(i,j,k) correctMg = real( Mgt(i)/totalMg, RKIND) Mg(i,j,k) = Mg(i,j,k)*correctMg MgSiO3(i,j,k) = MgSiO3(i,j,k)*correctMg @@ -6548,8 +6555,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & - DM (i,j,k)/2._RKIND & + HDII (i,j,k)/3._RKIND & + HeHII(i,j,k)/5._RKIND - if ( (imchem .eq. 1) - & .and. (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) ) + if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) & de(i,j,k) = de(i,j,k) & + CII (i,j,k)/12._RKIND & + COII (i,j,k)/28._RKIND From f03bdf392e08c81e913dea478f2c082e6a29ec81 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Sun, 26 Jul 2020 13:04:19 -0400 Subject: [PATCH 007/151] correct convergence criteria --- src/clib/Make.mach.tacc-stampede2-intel | 98 +++++++++++++++++++++++++ src/clib/lookup_cool_rates0d.F | 4 +- src/clib/scopy.sh | 4 +- src/clib/solve_rate_cool_g.F | 34 ++++++--- 4 files changed, 127 insertions(+), 13 deletions(-) create mode 100644 src/clib/Make.mach.tacc-stampede2-intel diff --git a/src/clib/Make.mach.tacc-stampede2-intel b/src/clib/Make.mach.tacc-stampede2-intel new file mode 100644 index 00000000..dab92d9f --- /dev/null +++ b/src/clib/Make.mach.tacc-stampede2-intel @@ -0,0 +1,98 @@ +#======================================================================= +# +# FILE: Make.mach.tacc-stampede-intel +# +# DESCRIPTION: TACC Stampede Makefile +# Written by Cameron Hummels, Jan 14 +# Edited by Gabriel Altay, Sept 14 +# +#======================================================================= + +MACH_TEXT = Stampede +MACH_VALID = 0 +MACH_FILE = Make.mach.tacc-stampede-intel + +# Make sure to have the intel module loaded: +# $ module load intel + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = $(TACC_HDF5_DIR) +LOCAL_FC_INSTALL = $(TACC_INTEL_LIB) + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CPP = /usr/bin/cpp # C preprocessor command + +# Compilers +MACH_CC_NOMPI = icc # C compiler +MACH_CXX_NOMPI = icpc # C++ compiler +MACH_FC_NOMPI = ifort # Fortran 77 +MACH_F90_NOMPI = ifort # Fortran 90 +MACH_LD_NOMPI = icpc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +# Note: When compiling against HDF5 version 1.8 or greater, you need to +# compile HDF5 with --with-default-api-version=v16, or specify with +# -DH5_USE_16_API. + +MACH_DEFINES = -DLINUX -DH5_USE_16_API + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_OMPFLAGS = # OpenMP flags +MACH_CPPFLAGS = -P -traditional # C preprocessor flags +MACH_CFLAGS = -mp1 -prec_div -fp_port -align # C compiler flags +MACH_CXXFLAGS = -mp1 -prec_div -fp_port -align # C++ compiler flags +MACH_FFLAGS = # Fortran 77 compiler flags +MACH_F90FLAGS = -mp1 -prec_div -fp_port -align -save -zero # Fortran 90 compiler flags +MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl # Linker flags + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = # Flags for verbose compiler warnings +MACH_OPT_DEBUG = -g -O0 # Flags for debugging +MACH_OPT_HIGH = -O2 -xCORE-AVX2 +# use -xMIC-AVX512 (without -xCORE-AVX2) to build for KNL nodes +# use -xCORE-AVX512 (without -xCORE-AVX2) to build for SKX nodes +# use -xCORE-AVX2 -axCORE-AVX512,MIC-AVX512 to build a single binary for both +# node types that dispatches optimal code path at execution +MACH_OPT_AGGRESSIVE = -O3 -xCORE-AVX2 -Mfptrap -Mflushz -fastsse -Mdaz -Mnontemporal -Mnofprelaxed -Mvect=altcode,assoc,prefetch -Kieee # Flags for aggressive optimization + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries +LOCAL_LIBS_MACH = -L$(LOCAL_FC_INSTALL) -lm -lifcore -lifport # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +# if $(HOME)/local does not exist, mkdir before `make install` + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 0820bcef..bbe7e590 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -1589,8 +1589,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz16 * HI if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then if (idspecies .gt. 2) then - acoef = acoef - & + kdreforg / CH2 * 14._DKIND * 0.5_DKIND + acoef = acoef + & + kdreforg / CH2 * 14._DKIND * 0.5_DKIND endif endif diff --git a/src/clib/scopy.sh b/src/clib/scopy.sh index cb38c2fa..f3f52dfa 100644 --- a/src/clib/scopy.sh +++ b/src/clib/scopy.sh @@ -22,8 +22,8 @@ #rsync -truv lab:/home/genchiaki/grackle/src/clib/set_default_chemistry_parameters.c _set_default_chemistry_parameters.c #rsync -truv lab:/home/genchiaki/grackle/src/clib/solve_chemistry.c _solve_chemistry.c #rsync -truv lab:/home/genchiaki/grackle/src/clib/solve_rate_cool_g.F _solve_rate_cool_g.F - rsync -truv lab:/home/genchiaki/grackle/src/clib/gaussj_g.F gaussj_g.F - rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.config.objects _Make.config.objects +#rsync -truv lab:/home/genchiaki/grackle/src/clib/gaussj_g.F gaussj_g.F +#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.config.objects _Make.config.objects #mv _calc_rates_g.F calc_rates_g.F #mv _calculate_cooling_time.c calculate_cooling_time.c diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 7c744bf1..645a140e 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1306,16 +1306,32 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if (itmask_nr(i)) then - if ( (d(i,j,k)*dom .gt. 1.d7) - & .and. ( (tgas(i) .gt. 1650.d0) - & .or.( (e(i,j,k) .ne. e(i,j,k)) - & .or.(e(i,j,k) .le. 1._DKIND) - & ) ) ) then +! if ( (d(i,j,k)*dom .gt. 1.d7) +! & .and. ( (tgas(i) .gt. 1650.d0) +! & .or.( (e(i,j,k) .ne. e(i,j,k)) +! & .or.(e(i,j,k) .le. 0._DKIND) +! & ) ) ) then +! imp_eng = 1 +! else +! imp_eng = 0 +! endif + + if ( (d(i,j,k)*dom .gt. 1.d7) + & .and.(tgas(i) .gt. 1650.d0) ) then imp_eng = 1 else imp_eng = 0 endif + if (icool .eq. 1) then + if (imp_eng .eq. 0) then + if ( e(i,j,k) + real(edot(i)/d(i,j,k)*dtit(i) + & , RKIND) .le. 0._DKIND) then + imp_eng = 1 + endif + endif + endif + ! If density and temperature are low, update gas energy explicitly if (icool .eq. 1) then @@ -1997,8 +2013,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif else do isp = 1, nsp - if ( (dsp(isp) .ne. dsp(isp)) - & .or. (dsp(isp) .le. 0._DKIND) ) then + if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) + & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then ierr = 1 endif enddo @@ -5305,8 +5321,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz16(i) * HI(i,j,k) if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then if (idspecies .gt. 2) then - acoef = acoef - & + kdreforg (i) / CH2(i,j,k) * 14._DKIND * 0.5_DKIND + acoef = acoef + & + kdreforg (i) / CH2(i,j,k) * 14._DKIND * 0.5_DKIND endif endif From c2c344a5878f2054c12991ab48055a777fb49c44 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Mon, 27 Jul 2020 19:20:51 -0400 Subject: [PATCH 008/151] correct chunit --- src/clib/Make.mach.sdsc-comet | 93 +++++++++++++++++++++++++++++++++++ src/clib/cool1d_multi_g.F | 45 ++++++++++++----- src/clib/solve_rate_cool_g.F | 54 ++++++++++++-------- 3 files changed, 159 insertions(+), 33 deletions(-) create mode 100644 src/clib/Make.mach.sdsc-comet diff --git a/src/clib/Make.mach.sdsc-comet b/src/clib/Make.mach.sdsc-comet new file mode 100644 index 00000000..cef23465 --- /dev/null +++ b/src/clib/Make.mach.sdsc-comet @@ -0,0 +1,93 @@ +#======================================================================= +# +# FILE: Make.mach.tacc-stampede-intel +# +# DESCRIPTION: TACC Stampede Makefile +# Written by Cameron Hummels, Jan 14 +# Edited by Gabriel Altay, Sept 14 +# +#======================================================================= + +MACH_TEXT = Comet +MACH_VALID = 0 +MACH_FILE = Make.mach.sdsc-comet + +# Make sure to have the intel module loaded: +# $ module load intel + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = /opt/hdf5/1.10.3/intel/mvapich2_ib +LOCAL_FC_INSTALL = /opt/intel/composer_xe_2013_sp1.2.144/compiler + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CPP = /usr/bin/cpp # C preprocessor command + +# Compilers +MACH_CC_NOMPI = mpicc # C compiler +MACH_CXX_NOMPI = mpicxx # C++ compiler +MACH_FC_NOMPI = ifort # Fortran 77 +MACH_F90_NOMPI = ifort # Fortran 90 +MACH_LD_NOMPI = mpicc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +# Note: When compiling against HDF5 version 1.8 or greater, you need to +# compile HDF5 with --with-default-api-version=v16, or specify with +# -DH5_USE_16_API. + +MACH_DEFINES = -DLINUX -DH5_USE_16_API + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_CPPFLAGS = -P -traditional # C preprocessor flags +MACH_CFLAGS = -mp1 -prec_div -fp_port -align # C compiler flags +MACH_CXXFLAGS = -mp1 -prec_div -fp_port -align # C++ compiler flags +MACH_FFLAGS = # Fortran 77 compiler flags +MACH_F90FLAGS = -mp1 -prec_div -fp_port -align -save -zero # Fortran 90 compiler flags +MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl # Linker flags + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = # Flags for verbose compiler warnings +MACH_OPT_DEBUG = -g -O0 # Flags for debugging +MACH_OPT_HIGH = -O2 # Flags for high conservative optimization +MACH_OPT_AGGRESSIVE = -O3 -Mfptrap -Mflushz -fastsse -Mdaz -Mnontemporal -Mnofprelaxed -Mvect=altcode,assoc,prefetch -Kieee # Flags for aggressive optimization + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries +LOCAL_LIBS_MACH = -L$(LOCAL_FC_INSTALL) -lm -lifcore -lifport # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +# if $(HOME)/local does not exist, mkdir before `make install` + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 210069e0..fd649560 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -611,6 +611,22 @@ subroutine cool1d_multi_g( endif enddo +! initialize arrays + do i = is+1, ie+1 + if ( itmask(i) ) then + LH2 (i) = 0.d0 + LHD (i) = 0.d0 + LCI (i) = 0.d0 + LCII(i) = 0.d0 + LOI (i) = 0.d0 + LCO (i) = 0.d0 + LOH (i) = 0.d0 + LH2O(i) = 0.d0 + Ldst(i) = 0.d0 + LCIE(i) = 0.d0 + endif + enddo + ! Compute interpolation indices if (interp) then @@ -2036,25 +2052,28 @@ subroutine cool1d_multi_g( !!!!! output cooling rate for debug ! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 +! open(10,file='nL.dat',status='unknown',form='formatted' +! & , access='append') +! write(10,*) '#', edotunit ! do i = is+1, ie+1 ! if ( itmask(i) ) then -! write(*,*) d(i,j,k)*dom, tgas(i) -! & , LH2 (i)/d(i,j,k)*edotunit -! & , LHD (i)/d(i,j,k)*edotunit -! & , LCI (i)/d(i,j,k)*edotunit -! & , LCII(i)/d(i,j,k)*edotunit -! & , LOI (i)/d(i,j,k)*edotunit -! & , LCO (i)/d(i,j,k)*edotunit -! & , LOH (i)/d(i,j,k)*edotunit -! & , LH2O(i)/d(i,j,k)*edotunit -! & , Ldst(i)/d(i,j,k)*edotunit -! & , LCIE(i)/d(i,j,k)*edotunit -! & , tau_con(i) +! write(10,*) d(i,j,k)*dom, tgas(i) +! & , LH2 (i)/d(i,j,k) +! & , LHD (i)/d(i,j,k) +! & , LCI (i)/d(i,j,k) +! & , LCII(i)/d(i,j,k) +! & , LOI (i)/d(i,j,k) +! & , LCO (i)/d(i,j,k) +! & , LOH (i)/d(i,j,k) +! & , LH2O(i)/d(i,j,k) +! & , Ldst(i)/d(i,j,k) +! & , LCIE(i)/d(i,j,k) +! & , tau_con(i) ! endif ! enddo -! stop +! close(10) !! do i = is+1, ie+1 !! if ( itmask(i) ) then diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 645a140e..2cd1c9dc 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -564,7 +564,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, uvel = uxyz / utim c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed c chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed - chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) ! 1 eV per REACTION GC202002 + if (iexpand .eq. 0) then + chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) + else + chunit = (1.60218e-12_DKIND)/(uvel*uvel*mh) + endif ! 1 eV per REACTION GC202007 dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / @@ -2370,7 +2374,7 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, metal_C30(i,j,k) = metal_C30(i,j,k)*factor metal_F13(i,j,k) = metal_F13(i,j,k)*factor endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then CI(i,j,k) = CI(i,j,k)*factor CII(i,j,k) = CII(i,j,k)*factor @@ -2402,7 +2406,7 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, endif endif endif - endif +!! endif enddo enddo enddo @@ -2413,7 +2417,7 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, do i = is+1, ie+1 dust(i,j,k) = dust(i,j,k)*factor if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (idspecies .gt. 0) then MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor AC(i,j,k) = AC(i,j,k)*factor @@ -2433,7 +2437,7 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, volorg(i,j,k) = volorg(i,j,k)*factor H2Oice(i,j,k) = H2Oice(i,j,k)*factor endif - endif +!! endif endif enddo enddo @@ -2561,7 +2565,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, metal_F13(i,j,k) = min(max(metal_F13(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) endif - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then CI(i,j,k) = max(CI(i,j,k), tiny) CII(i,j,k) = max(CII(i,j,k), tiny) @@ -2593,7 +2597,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, endif endif endif - endif +!! endif enddo enddo enddo @@ -2604,7 +2608,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, do i = is+1, ie+1 dust(i,j,k) = max(dust(k,j,k), tiny) if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (idspecies .gt. 0) then MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) AC(i,j,k) = max(AC(i,j,k), tiny) @@ -2624,7 +2628,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, volorg(i,j,k) = max(volorg(i,j,k), tiny) H2Oice(i,j,k) = max(H2Oice(i,j,k), tiny) endif - endif +!! endif endif enddo enddo @@ -4243,19 +4247,29 @@ subroutine rate_timestep_g( ! & - k23(i) * H2I(i,j,k)) !H * (k22 * H^2 - k13 * H_2) + H_2 * (k21 * H^2 - k23 * H_2) */ -! write(*,*) -! & d(i,j,k)*dom -! & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) -! & * h2heatfac(i)*chunit/d(i,j,k) -! & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) -! & * h2heatfac(i)*chunit/d(i,j,k) -! & ,- 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) -! & *chunit/d(i,j,k) -! & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) * HI(i,j,k) -! & *rhoH(i) * chunit/d(i,j,k) - endif ! itmask enddo + +!!!!! output cooling rate for debug +! open(11,file='nH.dat',status='unknown',form='formatted' +! & , access='append') +! do i = is+1, ie+1 +! if (itmask(i)) then +! write(11,*) +! & d(i,j,k)*dom +! & , chunit * H2delta(i) * atten / d(i,j,k) +! & ! , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) +! & ! * h2heatfac(i)*chunit/d(i,j,k) +! & ! , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) +! & ! * h2heatfac(i)*chunit/d(i,j,k) +! & ! ,- 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) +! & ! *chunit/d(i,j,k) +! & ! ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) * HI(i,j,k) +! & ! *rhoH(i) * chunit/d(i,j,k) +! endif +! enddo +! close(11) + endif ! Add photo-ionization rates if needed From 8b6f008e32e83c34e4ef1fa65ccd96b24c31d3cf Mon Sep 17 00:00:00 2001 From: genchiaki Date: Tue, 28 Jul 2020 17:43:20 -0400 Subject: [PATCH 009/151] correct a fatal error in scale_fields_g (only for comoving) --- src/clib/cool1d_multi_g.F | 26 ++++++++++++++------------ src/clib/solve_rate_cool_g.F | 2 +- 2 files changed, 15 insertions(+), 13 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index fd649560..f29324f9 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2058,18 +2058,20 @@ subroutine cool1d_multi_g( ! do i = is+1, ie+1 ! if ( itmask(i) ) then -! write(10,*) d(i,j,k)*dom, tgas(i) -! & , LH2 (i)/d(i,j,k) -! & , LHD (i)/d(i,j,k) -! & , LCI (i)/d(i,j,k) -! & , LCII(i)/d(i,j,k) -! & , LOI (i)/d(i,j,k) -! & , LCO (i)/d(i,j,k) -! & , LOH (i)/d(i,j,k) -! & , LH2O(i)/d(i,j,k) -! & , Ldst(i)/d(i,j,k) -! & , LCIE(i)/d(i,j,k) -! & , tau_con(i) +! write(10,'(13E13.5)') +! & d(i,j,k)*dom +! & , tgas(i) +! & , LH2 (i)/d(i,j,k) +! & , LHD (i)/d(i,j,k) +! & , LCI (i)/d(i,j,k) +! & , LCII(i)/d(i,j,k) +! & , LOI (i)/d(i,j,k) +! & , LCO (i)/d(i,j,k) +! & , LOH (i)/d(i,j,k) +! & , LH2O(i)/d(i,j,k) +! & , Ldst(i)/d(i,j,k) +! & , LCIE(i)/d(i,j,k) +! & , tau_con(i) ! endif ! enddo diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 2cd1c9dc..2fb1add2 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -2196,7 +2196,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & HM, H2I, H2II, DI, DII, HDI, metal, dust, & is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, idustfield, - & aye**(-3) + & aye**3 & , DM, HDII, HeHII & , imabund, imchem, idspecies, immulti & , igrgr, idsub From f3977a5db11eb5b4632134fb9e9b85c6e2d3b9ce Mon Sep 17 00:00:00 2001 From: genchiaki Date: Tue, 28 Jul 2020 21:33:16 -0400 Subject: [PATCH 010/151] correct for SMBH radiation problem --- src/clib/solve_rate_cool_g.F | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 2fb1add2..94518afa 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -5706,6 +5706,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, Fe(i,j,k) = max(real(Fep(i) , RKIND), tiny) endif endif + endif if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then if (idspecies .gt. 0) then @@ -5728,7 +5729,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, H2Oice(i,j,k) = max(real(H2Oicep(i) , RKIND), tiny) endif endif - endif ! imchem endif ! itmask ! @@ -6101,6 +6101,16 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, H2OII(i,j,k) = abs(H2OII(i,j,k) ) H3OII(i,j,k) = abs(H3OII(i,j,k) ) O2II(i,j,k) = abs(O2II(i,j,k) ) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = abs(Mg(i,j,k) ) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = abs(Al(i,j,k) ) + S(i,j,k) = abs(S(i,j,k) ) + Fe(i,j,k) = abs(Fe(i,j,k) ) + endif + endif endif enddo endif @@ -6109,14 +6119,10 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, do i = is+1, ie+1 if (itmask_metal(i)) then if (idspecies .gt. 0) then - Mg(i,j,k) = abs(Mg(i,j,k) ) MgSiO3(i,j,k) = abs(MgSiO3(i,j,k) ) AC(i,j,k) = abs(AC(i,j,k) ) endif if (idspecies .gt. 1) then - Al(i,j,k) = abs(Al(i,j,k) ) - S(i,j,k) = abs(S(i,j,k) ) - Fe(i,j,k) = abs(Fe(i,j,k) ) SiM(i,j,k) = abs(SiM(i,j,k) ) FeM(i,j,k) = abs(FeM(i,j,k) ) Mg2SiO4(i,j,k) = abs(Mg2SiO4(i,j,k)) From 62bfa64ddeac1e123558a1f4612fd4c3613634e0 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 30 Jul 2020 23:36:43 -0400 Subject: [PATCH 011/151] make consistency of dust density --- src/clib/solve_rate_cool_g.F | 44 +++++++++++++++++++++++++++++------- 1 file changed, 36 insertions(+), 8 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 94518afa..40bab8cc 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -583,10 +583,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, #define ABUNDANCE_CORRECTION #ifdef ABUNDANCE_CORRECTION call make_consistent_g(de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, + & HM, H2I, H2II, DI, DII, HDI, metal, dust, & d, is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, fh, dtoh - & , imchem, igrgr, dom + & , idustfield, imchem, igrgr, dom & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -2219,10 +2219,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, #ifdef ABUNDANCE_CORRECTION call make_consistent_g(de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, + & HM, H2I, H2II, DI, DII, HDI, metal, dust, & d, is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, fh, dtoh - & , imchem, igrgr, dom + & , idustfield, imchem, igrgr, dom & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -5754,10 +5754,10 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! insure conservation of particle number and charge. subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, + & HM, H2I, H2II, DI, DII, HDI, metal, dust, & d, is, ie, js, je, ks, ke, & in, jn, kn, ispecies, imetal, fh, dtoh - & , imchem, igrgr, dom + & , idustfield, imchem, igrgr, dom & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -5784,10 +5784,10 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, ! Arguments integer in, jn, kn, is, ie, js, je, ks, ke, ispecies, imetal - integer imchem, igrgr + integer idustfield, imchem, igrgr R_PREC de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), - & d(in,jn,kn), metal(in,jn,kn), + & d(in,jn,kn), metal(in,jn,kn), dust(in,jn,kn), & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) real*8 fh, dtoh @@ -6580,6 +6580,34 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif ! imchem + if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then + do i = is+1, ie+1 + if ( itmask_metal(i) ) then + if (idspecies .gt. 0) then + dust(i,j,k) = MgSiO3 (i,j,k) + & + AC (i,j,k) + endif + if (idspecies .gt. 1) then + dust(i,j,k) = dust(i,j,k) + & + SiM (i,j,k) + & + FeM (i,j,k) + & + Mg2SiO4 (i,j,k) + & + Fe3O4 (i,j,k) + & + SiO2D (i,j,k) + & + MgO (i,j,k) + & + FeS (i,j,k) + & + Al2O3 (i,j,k) + endif + if (idspecies .gt. 2) then + dust(i,j,k) = dust(i,j,k) + & + reforg (i,j,k) + & + volorg (i,j,k) + & + H2Oice (i,j,k) + endif + endif + enddo + endif + ! Set the electron density do i = is+1, ie+1 From 29d89981721c77df7c865a68e6682360cda68445 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Tue, 4 Aug 2020 11:10:44 -0400 Subject: [PATCH 012/151] for NAOJ --- src/clib/Make.mach.ATERUI | 88 ++++++++++++++++++++++++++++++++++++ src/clib/solve_rate_cool_g.F | 49 ++++++++++---------- 2 files changed, 114 insertions(+), 23 deletions(-) create mode 100644 src/clib/Make.mach.ATERUI diff --git a/src/clib/Make.mach.ATERUI b/src/clib/Make.mach.ATERUI new file mode 100644 index 00000000..4d8b79c1 --- /dev/null +++ b/src/clib/Make.mach.ATERUI @@ -0,0 +1,88 @@ +#======================================================================= +# +# FILE: Make.mach.linux-gnu +# +# DESCRIPTION: Makefile settings for a machine running Ubuntu +# +# AUTHOR: Rick Wagner (rick@ucsd.edu) +# +# DATE: 2008-09-16 +# +# This configuration assumes that build-essentials, gfortran, +# OpenMPI and HDF5 have been installed using apt-get. +# +#======================================================================= + +MACH_TEXT = CfCA aterui with cray compilers. \ + Do this: module load hdf5 +MACH_VALID = 1 +MACH_FILE = Make.mach.ATERUI + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = $(HDF5_DIR) + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CC_NOMPI = cc # C compiler +MACH_CXX_NOMPI = CC # C++ compiler +MACH_FC_NOMPI = ftn # Fortran 77 +MACH_F90_NOMPI = ftn # Fortran 90 +MACH_LD_NOMPI = cc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +MACH_DEFINES = -DH5_USE_16_API -std=c11 -h fp3 -Wno-unknown-pragmas + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_OMPFLAGS = #-fopenmp +MACH_CPPFLAGS = -P -traditional +MACH_CFLAGS = +MACH_CXXFLAGS = +MACH_FFLAGS = +MACH_F90FLAGS = +MACH_LDFLAGS = + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = -Wall -g +MACH_OPT_DEBUG = -g +MACH_OPT_HIGH = -O2 +MACH_OPT_AGGRESSIVE = -O3 -g + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes + +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries +LOCAL_LIBS_MACH = + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 40bab8cc..b84ee012 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -5847,7 +5847,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , Sig(in), Sg(in), Feg(in) real*8 Cd(in), Od(in), Mgd(in), Ald(in) & , Sid(in), Sd(in), Fed(in) - logical itmask_metal(in) +! logical itmask_metal(in) ! Loop over all zones @@ -5911,16 +5911,16 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, ! Iteration mask for metal-rich cells - do i = is+1, ie + 1 - itmask_metal(i) = .false. - enddo - if (imetal .eq. 1) then - do i = is+1, ie + 1 - if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then - itmask_metal(i) = .true. - endif - enddo - endif +! do i = is+1, ie + 1 +! itmask_metal(i) = .false. +! enddo +! if (imetal .eq. 1) then +! do i = is+1, ie + 1 +! if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then +! itmask_metal(i) = .true. +! endif +! enddo +! endif if(imchem .gt. 0) then if(immulti .eq. 0) then @@ -6002,7 +6002,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo do i = is+1, ie+1 - if (itmask_metal(i)) then +! if (itmask_metal(i)) then OH (i,j,k) = abs(OH (i,j,k)) H2O (i,j,k) = abs(H2O (i,j,k)) CH (i,j,k) = abs(CH (i,j,k)) @@ -6018,7 +6018,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + OHII (i,j,k)/17._DKIND & + H2OII(i,j,k)/18._DKIND*2._DKIND & + H3OII(i,j,k)/19._DKIND*3._DKIND - endif +! endif enddo endif @@ -6081,7 +6081,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, if (imchem .eq. 1) then do i = is+1, ie+1 - if (itmask_metal(i)) then +! if (itmask_metal(i)) then CI(i,j,k) = abs(CI(i,j,k) ) CII(i,j,k) = abs(CII(i,j,k) ) CO(i,j,k) = abs(CO(i,j,k) ) @@ -6111,13 +6111,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, Fe(i,j,k) = abs(Fe(i,j,k) ) endif endif - endif +! endif enddo endif if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then do i = is+1, ie+1 - if (itmask_metal(i)) then +! if (itmask_metal(i)) then if (idspecies .gt. 0) then MgSiO3(i,j,k) = abs(MgSiO3(i,j,k) ) AC(i,j,k) = abs(AC(i,j,k) ) @@ -6137,13 +6137,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, volorg(i,j,k) = abs(volorg(i,j,k) ) H2Oice(i,j,k) = abs(H2Oice(i,j,k) ) endif - endif +! endif enddo endif if (imchem .eq. 1) then do i = is+1, ie+1 - if (itmask_metal(i)) then +! if (itmask_metal(i)) then !! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then if (d(i,j,k)*dom .lt. & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 @@ -6576,13 +6576,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, endif endif - endif +! endif enddo endif ! imchem if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then do i = is+1, ie+1 - if ( itmask_metal(i) ) then +! if ( itmask_metal(i) ) then if (idspecies .gt. 0) then dust(i,j,k) = MgSiO3 (i,j,k) & + AC (i,j,k) @@ -6604,7 +6604,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + volorg (i,j,k) & + H2Oice (i,j,k) endif - endif +! endif enddo endif @@ -6619,8 +6619,9 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & - DM (i,j,k)/2._RKIND & + HDII (i,j,k)/3._RKIND & + HeHII(i,j,k)/5._RKIND - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) - & de(i,j,k) = de(i,j,k) + if (imchem .eq. 1) then +! if (itmask_metal(i)) then + de(i,j,k) = de(i,j,k) & + CII (i,j,k)/12._RKIND & + COII (i,j,k)/28._RKIND & + OII (i,j,k)/16._RKIND @@ -6628,6 +6629,8 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & + H2OII(i,j,k)/18._RKIND & + H3OII(i,j,k)/19._RKIND & + O2II (i,j,k)/32._RKIND +! endif + endif enddo enddo ! end loop over j From 973ba10ec8a987d79147d10a83f5e9b4e0e13122 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Tue, 4 Aug 2020 20:44:30 -0400 Subject: [PATCH 013/151] correct chunit --- src/clib/cool1d_multi_g.F | 34 ++++++++++++++++++---------------- src/clib/solve_rate_cool_g.F | 31 +++++++++++++++++-------------- 2 files changed, 35 insertions(+), 30 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index f29324f9..89c8ee6e 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2054,25 +2054,27 @@ subroutine cool1d_multi_g( ! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 ! open(10,file='nL.dat',status='unknown',form='formatted' ! & , access='append') -! write(10,*) '#', edotunit ! do i = is+1, ie+1 ! if ( itmask(i) ) then +! if (d(i,j,k)*dom .gt. 1.d-1) then + +! write(10,'(14E13.5)') +! & d(i,j,k)*dom +! & , tgas(i) +! & , LH2 (i)/d(i,j,k) +! & , LHD (i)/d(i,j,k) +! & , LCI (i)/d(i,j,k) +! & , LCII(i)/d(i,j,k) +! & , LOI (i)/d(i,j,k) +! & , LCO (i)/d(i,j,k) +! & , LOH (i)/d(i,j,k) +! & , LH2O(i)/d(i,j,k) +! & , Ldst(i)/d(i,j,k) +! & , LCIE(i)/d(i,j,k) +! & , tau_con(i) +! & , edotunit -! write(10,'(13E13.5)') -! & d(i,j,k)*dom -! & , tgas(i) -! & , LH2 (i)/d(i,j,k) -! & , LHD (i)/d(i,j,k) -! & , LCI (i)/d(i,j,k) -! & , LCII(i)/d(i,j,k) -! & , LOI (i)/d(i,j,k) -! & , LCO (i)/d(i,j,k) -! & , LOH (i)/d(i,j,k) -! & , LH2O(i)/d(i,j,k) -! & , Ldst(i)/d(i,j,k) -! & , LCIE(i)/d(i,j,k) -! & , tau_con(i) - +! endif ! endif ! enddo ! close(10) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index b84ee012..c1f6f3d2 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -564,11 +564,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, uvel = uxyz / utim c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed c chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed - if (iexpand .eq. 0) then - chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) - else - chunit = (1.60218e-12_DKIND)/(uvel*uvel*mh) - endif ! 1 eV per REACTION GC202007 + chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) + ! 1 eV per REACTION (Feb 2020, Gen Chiaki) + ! correct the dependency on aye (May 2020, Gen Chiaki) dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / @@ -764,15 +762,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo -! do i = is+1, ie+1 -! if (itmask(i)) then -! delH2Itrial = 0.1_DKIND * H2I(i,j,k) -! H2I(i,j,k) = H2I(i,j,k) - delH2Itrial -! HI (i,j,k) = HI (i,j,k) + delH2Itrial -! write(*,*) HI(i,j,k)/d(i,j,k), H2I(i,j,k)/d(i,j,k) -! endif -! enddo - ! Compute the cooling rate, tgas, tdust, and metallicity for this row call cool1d_multi_g( @@ -878,6 +867,18 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a & ) +! open(10,file='nL.dat',status='unknown',form='formatted' +! & , access='append') +! do i = is+1, ie+1 +! if ( itmask(i) ) then +! +! write(10,*) +! & d(i,j,k)*dom +! & , tgas(i) +! +! endif +! enddo +! close(10) if (ispecies .gt. 0) then @@ -4255,6 +4256,7 @@ subroutine rate_timestep_g( ! & , access='append') ! do i = is+1, ie+1 ! if (itmask(i)) then +! if (d(i,j,k)*dom .gt. 1.d-1) then ! write(11,*) ! & d(i,j,k)*dom ! & , chunit * H2delta(i) * atten / d(i,j,k) @@ -4267,6 +4269,7 @@ subroutine rate_timestep_g( ! & ! ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) * HI(i,j,k) ! & ! *rhoH(i) * chunit/d(i,j,k) ! endif +! endif ! enddo ! close(11) From e21a272ca3c519b51f79468b9bc533a2cd66acb1 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 6 Aug 2020 09:55:53 -0400 Subject: [PATCH 014/151] correct chunit for iexpand = 1 (final) --- src/clib/cool1d_multi_g.F | 55 ++++++++++++++++++----------------- src/clib/solve_rate_cool_g.F | 56 ++++++++++++++++++++---------------- 2 files changed, 59 insertions(+), 52 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 89c8ee6e..39573600 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2051,33 +2051,34 @@ subroutine cool1d_multi_g( enddo !!!!! output cooling rate for debug -! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 -! open(10,file='nL.dat',status='unknown',form='formatted' -! & , access='append') -! do i = is+1, ie+1 -! if ( itmask(i) ) then -! if (d(i,j,k)*dom .gt. 1.d-1) then - -! write(10,'(14E13.5)') -! & d(i,j,k)*dom -! & , tgas(i) -! & , LH2 (i)/d(i,j,k) -! & , LHD (i)/d(i,j,k) -! & , LCI (i)/d(i,j,k) -! & , LCII(i)/d(i,j,k) -! & , LOI (i)/d(i,j,k) -! & , LCO (i)/d(i,j,k) -! & , LOH (i)/d(i,j,k) -! & , LH2O(i)/d(i,j,k) -! & , Ldst(i)/d(i,j,k) -! & , LCIE(i)/d(i,j,k) -! & , tau_con(i) -! & , edotunit - -! endif -! endif -! enddo -! close(10) + edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 + open(10,file='nL.dat',status='unknown',form='formatted' + & ! , access='append' + & ) + do i = is+1, ie+1 + if ( itmask(i) ) then + if (d(i,j,k)*dom .gt. 1.d-1) then + + write(10,'(14E13.5)') + & d(i,j,k)*dom + & , tgas(i) + & , LH2 (i)/d(i,j,k) + & , LHD (i)/d(i,j,k) + & , LCI (i)/d(i,j,k) + & , LCII(i)/d(i,j,k) + & , LOI (i)/d(i,j,k) + & , LCO (i)/d(i,j,k) + & , LOH (i)/d(i,j,k) + & , LH2O(i)/d(i,j,k) + & , Ldst(i)/d(i,j,k) + & , LCIE(i)/d(i,j,k) + & , tau_con(i) + & , edotunit + + endif + endif + enddo + close(10) !! do i = is+1, ie+1 !! if ( itmask(i) ) then diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index c1f6f3d2..97717425 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -441,6 +441,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer t, dj, dk real*8 ttmin, dom, energy, comp1, comp2 real*8 coolunit, dbase1, tbase1, xbase1, chunit, uvel + & , vbase1 real*8 heq1, heq2, eqk221, eqk222, eqk131, eqk132, & eqt1, eqt2, eqtdef, dheq, heq, dlogtem, dx_cgs, & c_ljeans @@ -558,15 +559,19 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dom = urho*(aye**3)/mh tbase1 = utim - xbase1 = uxyz/(aye*uaye) ! uxyz is [x]*a = [x]*[a]*a' ' - dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 ' + xbase1 = uxyz/(aye*uaye) ! uxyz is [x]*a = [x]*[a]*a + dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 + coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) uvel = uxyz / utim + vbase1 = uvel*sqrt(aye*uaye) ! uvel is [vel]/a^0.5 = [vel]/([a]*a')^0.5 c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed c chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed - chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) - ! 1 eV per REACTION (Feb 2020, Gen Chiaki) - ! correct the dependency on aye (May 2020, Gen Chiaki) + if (iexpand .eq. 0) then + chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) + else ! correct the dependency on aye (May 2020, Gen Chiaki) + chunit = (1.60218e-12_DKIND)/(vbase1*vbase1*mh) + endif ! 1 eV per REACTION (Feb 2020, Gen Chiaki) dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / @@ -4252,26 +4257,27 @@ subroutine rate_timestep_g( enddo !!!!! output cooling rate for debug -! open(11,file='nH.dat',status='unknown',form='formatted' -! & , access='append') -! do i = is+1, ie+1 -! if (itmask(i)) then -! if (d(i,j,k)*dom .gt. 1.d-1) then -! write(11,*) -! & d(i,j,k)*dom -! & , chunit * H2delta(i) * atten / d(i,j,k) -! & ! , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) -! & ! * h2heatfac(i)*chunit/d(i,j,k) -! & ! , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) -! & ! * h2heatfac(i)*chunit/d(i,j,k) -! & ! ,- 4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) -! & ! *chunit/d(i,j,k) -! & ! ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) * HI(i,j,k) -! & ! *rhoH(i) * chunit/d(i,j,k) -! endif -! endif -! enddo -! close(11) + open(11,file='nH.dat',status='unknown',form='formatted' + & ! , access='append' + & ) + do i = is+1, ie+1 + if (itmask(i)) then + if (d(i,j,k)*dom .gt. 1.d-1) then + write(11,'(6E13.5)') + & d(i,j,k)*dom + & , chunit * H2delta(i) * atten / d(i,j,k) + & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) + & * h2heatfac(i) * chunit / d(i,j,k) + & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) + & * h2heatfac(i) * chunit / d(i,j,k) + & ,-4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) + & *chunit / d(i,j,k) + & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) + & * HI(i,j,k) * rhoH(i) * chunit / d(i,j,k) + endif + endif + enddo + close(11) endif From 88ec27d7b8b7b006ebab5ae4e206e8022ec6582c Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 6 Aug 2020 10:01:43 -0400 Subject: [PATCH 015/151] comment out write statements --- src/clib/cool1d_multi_g.F | 56 ++++++++++++++++++------------------ src/clib/solve_rate_cool_g.F | 42 +++++++++++++-------------- 2 files changed, 49 insertions(+), 49 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 39573600..f53213f9 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2051,34 +2051,34 @@ subroutine cool1d_multi_g( enddo !!!!! output cooling rate for debug - edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 - open(10,file='nL.dat',status='unknown',form='formatted' - & ! , access='append' - & ) - do i = is+1, ie+1 - if ( itmask(i) ) then - if (d(i,j,k)*dom .gt. 1.d-1) then - - write(10,'(14E13.5)') - & d(i,j,k)*dom - & , tgas(i) - & , LH2 (i)/d(i,j,k) - & , LHD (i)/d(i,j,k) - & , LCI (i)/d(i,j,k) - & , LCII(i)/d(i,j,k) - & , LOI (i)/d(i,j,k) - & , LCO (i)/d(i,j,k) - & , LOH (i)/d(i,j,k) - & , LH2O(i)/d(i,j,k) - & , Ldst(i)/d(i,j,k) - & , LCIE(i)/d(i,j,k) - & , tau_con(i) - & , edotunit - - endif - endif - enddo - close(10) +! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 +! open(10,file='nL.dat',status='unknown',form='formatted' +! & ! , access='append' +! & ) +! do i = is+1, ie+1 +! if ( itmask(i) ) then +! if (d(i,j,k)*dom .gt. 1.d-1) then + +! write(10,'(14E13.5)') +! & d(i,j,k)*dom +! & , tgas(i) +! & , LH2 (i)/d(i,j,k) +! & , LHD (i)/d(i,j,k) +! & , LCI (i)/d(i,j,k) +! & , LCII(i)/d(i,j,k) +! & , LOI (i)/d(i,j,k) +! & , LCO (i)/d(i,j,k) +! & , LOH (i)/d(i,j,k) +! & , LH2O(i)/d(i,j,k) +! & , Ldst(i)/d(i,j,k) +! & , LCIE(i)/d(i,j,k) +! & , tau_con(i) +! & , edotunit + +! endif +! endif +! enddo +! close(10) !! do i = is+1, ie+1 !! if ( itmask(i) ) then diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 97717425..0d028d40 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -4257,27 +4257,27 @@ subroutine rate_timestep_g( enddo !!!!! output cooling rate for debug - open(11,file='nH.dat',status='unknown',form='formatted' - & ! , access='append' - & ) - do i = is+1, ie+1 - if (itmask(i)) then - if (d(i,j,k)*dom .gt. 1.d-1) then - write(11,'(6E13.5)') - & d(i,j,k)*dom - & , chunit * H2delta(i) * atten / d(i,j,k) - & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) - & * h2heatfac(i) * chunit / d(i,j,k) - & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) - & * h2heatfac(i) * chunit / d(i,j,k) - & ,-4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) - & *chunit / d(i,j,k) - & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) - & * HI(i,j,k) * rhoH(i) * chunit / d(i,j,k) - endif - endif - enddo - close(11) +! open(11,file='nH.dat',status='unknown',form='formatted' +! & ! , access='append' +! & ) +! do i = is+1, ie+1 +! if (itmask(i)) then +! if (d(i,j,k)*dom .gt. 1.d-1) then +! write(11,'(6E13.5)') +! & d(i,j,k)*dom +! & , chunit * H2delta(i) * atten / d(i,j,k) +! & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) +! & * h2heatfac(i) * chunit / d(i,j,k) +! & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) +! & * h2heatfac(i) * chunit / d(i,j,k) +! & ,-4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) +! & *chunit / d(i,j,k) +! & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) +! & * HI(i,j,k) * rhoH(i) * chunit / d(i,j,k) +! endif +! endif +! enddo +! close(11) endif From eb8f4ee23527d532e8fca02ab0b00602a3a1e516 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Tue, 11 Aug 2020 11:25:01 -0400 Subject: [PATCH 016/151] correct chunit for cosmology simulations --- src/clib/Make.mach.ATERUI | 6 ++-- src/clib/cool1d_multi_g.F | 60 ++++++++++++++++++------------- src/clib/solve_rate_cool_g.F | 70 +++++++++++++++++++++++------------- 3 files changed, 83 insertions(+), 53 deletions(-) diff --git a/src/clib/Make.mach.ATERUI b/src/clib/Make.mach.ATERUI index 4d8b79c1..122bbec3 100644 --- a/src/clib/Make.mach.ATERUI +++ b/src/clib/Make.mach.ATERUI @@ -14,7 +14,7 @@ #======================================================================= MACH_TEXT = CfCA aterui with cray compilers. \ - Do this: module load hdf5 + Do this: module load cray-hdf5 MACH_VALID = 1 MACH_FILE = Make.mach.ATERUI @@ -39,7 +39,7 @@ MACH_LIBTOOL = libtool # Machine-dependent defines #----------------------------------------------------------------------- -MACH_DEFINES = -DH5_USE_16_API -std=c11 -h fp3 -Wno-unknown-pragmas +MACH_DEFINES = -DLINUX -DH5_USE_16_API -std=c11 -h fp3 -Wno-unknown-pragmas #----------------------------------------------------------------------- # Compiler flag settings @@ -83,6 +83,6 @@ MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) # Installation #----------------------------------------------------------------------- -MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_PREFIX = /work/nakazatoyr/usr/local MACH_INSTALL_LIB_DIR = MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index f53213f9..b88443f0 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -363,6 +363,8 @@ subroutine cool1d_multi_g( #endif /* NOT important */ ! debug real*8 edotunit + integer i_max + R_PREC d_max !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -2051,34 +2053,42 @@ subroutine cool1d_multi_g( enddo !!!!! output cooling rate for debug -! edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 -! open(10,file='nL.dat',status='unknown',form='formatted' -! & ! , access='append' -! & ) +! d_max = 0._DKIND ! do i = is+1, ie+1 -! if ( itmask(i) ) then -! if (d(i,j,k)*dom .gt. 1.d-1) then - -! write(10,'(14E13.5)') -! & d(i,j,k)*dom -! & , tgas(i) -! & , LH2 (i)/d(i,j,k) -! & , LHD (i)/d(i,j,k) -! & , LCI (i)/d(i,j,k) -! & , LCII(i)/d(i,j,k) -! & , LOI (i)/d(i,j,k) -! & , LCO (i)/d(i,j,k) -! & , LOH (i)/d(i,j,k) -! & , LH2O(i)/d(i,j,k) -! & , Ldst(i)/d(i,j,k) -! & , LCIE(i)/d(i,j,k) -! & , tau_con(i) -! & , edotunit - -! endif +! if (itmask(i)) then +! if (d(i,j,k) .gt. d_max) then +! i_max = i +! d_max = d(i,j,k) ! endif +! endif ! enddo -! close(10) + +! if (d_max * dom .gt. 1.e9_DKIND) then +C !edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 +C open(10,file='nL.dat',status='unknown',form='formatted' +C & , access='append' +C & ) +C do i = is+1, ie+1 +C if ( itmask(i) ) then +C write(10,'(13E13.5)') +C & d(i,j,k)*dom +C & , tgas(i) +C & , LH2 (i)/d(i,j,k) +C & , LHD (i)/d(i,j,k) +C & , LCI (i)/d(i,j,k) +C & , LCII(i)/d(i,j,k) +C & , LOI (i)/d(i,j,k) +C & , LCO (i)/d(i,j,k) +C & , LOH (i)/d(i,j,k) +C & , LH2O(i)/d(i,j,k) +C & , Ldst(i)/d(i,j,k) +C & , LCIE(i)/d(i,j,k) +C & , tau_con(i) +C & ! , edotunit +C endif +C enddo +C close(10) +! endif !! do i = is+1, ie+1 !! if ( itmask(i) ) then diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 0d028d40..8023e60b 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -441,7 +441,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer t, dj, dk real*8 ttmin, dom, energy, comp1, comp2 real*8 coolunit, dbase1, tbase1, xbase1, chunit, uvel - & , vbase1 real*8 heq1, heq2, eqk221, eqk222, eqk131, eqk132, & eqt1, eqt2, eqtdef, dheq, heq, dlogtem, dx_cgs, & c_ljeans @@ -563,15 +562,17 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) - uvel = uxyz / utim - vbase1 = uvel*sqrt(aye*uaye) ! uvel is [vel]/a^0.5 = [vel]/([a]*a')^0.5 +! uvel = uxyz / utim + uvel = xbase1 / tbase1 * uaye + ! correct the dependency on uaye (Aug 2020, Gen Chiaki) c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed c chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed - if (iexpand .eq. 0) then - chunit = (1.60218e-12_DKIND)/((xbase1/tbase1)**2*mh) - else ! correct the dependency on aye (May 2020, Gen Chiaki) - chunit = (1.60218e-12_DKIND)/(vbase1*vbase1*mh) - endif ! 1 eV per REACTION (Feb 2020, Gen Chiaki) + chunit = (1.60218e-12_DKIND)/(uvel*uvel*mh) + ! 1 eV per REACTION (Feb 2020, Gen Chiaki) +C write(*,'(A2,8E13.5)') +C & '#', uaye, xbase1, tbase1, dbase1, coolunit, dom +C & , chunit +C & , coolunit*dom/mh ! = vbase1**2 / tbase1 dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / @@ -4112,6 +4113,10 @@ subroutine rate_timestep_g( integer i real*8 h2heatfac(in), H2delta(in), H2dmag, atten, tau +! Debug + integer i_max + R_PREC d_max + if (ispecies .eq. 1) then do i = is+1, ie+1 @@ -4257,27 +4262,42 @@ subroutine rate_timestep_g( enddo !!!!! output cooling rate for debug -! open(11,file='nH.dat',status='unknown',form='formatted' -! & ! , access='append' -! & ) +! d_max = 0._DKIND ! do i = is+1, ie+1 ! if (itmask(i)) then -! if (d(i,j,k)*dom .gt. 1.d-1) then -! write(11,'(6E13.5)') -! & d(i,j,k)*dom -! & , chunit * H2delta(i) * atten / d(i,j,k) -! & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) -! & * h2heatfac(i) * chunit / d(i,j,k) -! & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) -! & * h2heatfac(i) * chunit / d(i,j,k) -! & ,-4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) -! & *chunit / d(i,j,k) -! & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) -! & * HI(i,j,k) * rhoH(i) * chunit / d(i,j,k) -! endif +! if (d(i,j,k) .gt. d_max) then +! i_max = i +! d_max = d(i,j,k) +! endif ! endif ! enddo -! close(11) + +! if (d_max * dom .gt. 1.e9_DKIND) then +C open(11,file='nH.dat',status='unknown',form='formatted' +C & , access='append' +C & ) +C do i = is+1, ie+1 +C if (itmask(i)) then +C write(11,'(6E13.5)') +C & d(i,j,k)*dom +C & , chunit * H2delta(i) * atten / d(i,j,k) +C & , 3.53_DKIND * k8 (i) * HM(i,j,k) * HI(i,j,k) +C & * h2heatfac(i) * chunit / d(i,j,k) +C & , 4.48_DKIND * k22(i) * HI(i,j,k)**2._DKIND * HI(i,j,k) +C & * h2heatfac(i) * chunit / d(i,j,k) +C & ,-4.48_DKIND * k13(i) * H2I(i,j,k)/2._DKIND * HI(i,j,k) +C & *chunit / d(i,j,k) +C & ,(0.2_DKIND + 4.2_DKIND * h2heatfac(i)) * h2dust(i) +C & * HI(i,j,k) * rhoH(i) * chunit / d(i,j,k) +C endif +C enddo +C close(11) +! endif + +! if (d_max * dom .gt. 1.e11_DKIND) then +! stop +! endif + endif From b833c9df79f2bed9f843bff2a7518c3518dc41c0 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 13 Aug 2020 15:46:18 -0400 Subject: [PATCH 017/151] convergence criteria for imp_eng = 0 --- src/clib/cool1d_multi_g.F | 3 + src/clib/solve_rate_cool_g.F | 193 +++++------------------------------ 2 files changed, 29 insertions(+), 167 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index b88443f0..106d83f7 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2070,6 +2070,8 @@ subroutine cool1d_multi_g( C & ) C do i = is+1, ie+1 C if ( itmask(i) ) then +C if ( (d(i,j,k)*dom .gt. 1.0d8) +C & .and.(d(i,j,k)*dom .lt. 1.5d8) ) then C write(10,'(13E13.5)') C & d(i,j,k)*dom C & , tgas(i) @@ -2086,6 +2088,7 @@ subroutine cool1d_multi_g( C & , tau_con(i) C & ! , edotunit C endif +C endif C enddo C close(10) ! endif diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 8023e60b..f0f0848e 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1027,6 +1027,17 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo + do i = is+1, ie+1 + if (itmask_nr(i)) then + if ( (d(i,j,k)*dom .gt. 1.d7) + & .and.(tgas(i) .gt. 1650.d0) ) then + imp_eng = 1 + else + imp_eng = 0 + endif + endif + enddo + ! Find timestep that keeps relative chemical changes below 10% do i = is+1, ie+1 @@ -1164,11 +1175,15 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 1100 format(1p,22(e11.3)) #endif /* WRITE_COOLING_DEBUG */ - else if (itmask_nr(i)) then - dtit(i) = dt - ttot(i); + else if ((itmask_nr(i)).and.(imp_eng.eq.0)) then + dtit(i) = min(abs(0.1_DKIND*e(i,j,k)/edot(i)*d(i,j,k)), + & dt-ttot(i), 0.5_DKIND*dt) + + else if ((itmask_nr(i)).and.(imp_eng.eq.1)) then + dtit(i) = dt - ttot(i) else ! itmask - dtit(i) = dt; + dtit(i) = dt endif enddo ! end loop over i @@ -1317,32 +1332,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if (itmask_nr(i)) then -! if ( (d(i,j,k)*dom .gt. 1.d7) -! & .and. ( (tgas(i) .gt. 1650.d0) -! & .or.( (e(i,j,k) .ne. e(i,j,k)) -! & .or.(e(i,j,k) .le. 0._DKIND) -! & ) ) ) then -! imp_eng = 1 -! else -! imp_eng = 0 -! endif - - if ( (d(i,j,k)*dom .gt. 1.d7) - & .and.(tgas(i) .gt. 1650.d0) ) then - imp_eng = 1 - else - imp_eng = 0 - endif - - if (icool .eq. 1) then - if (imp_eng .eq. 0) then - if ( e(i,j,k) + real(edot(i)/d(i,j,k)*dtit(i) - & , RKIND) .le. 0._DKIND) then - imp_eng = 1 - endif - endif - endif - ! If density and temperature are low, update gas energy explicitly if (icool .eq. 1) then @@ -1529,91 +1518,24 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, idsp(id) = i_eng endif +! Save arrays at ttot(i) + dsp0 = dsp ddsp = 0.d0 -! iteration to timestep +! Search for the timestep for which chemistry converges + ierr=1 itr_time=0 do while ((ierr.eq.1)) - ! if timestep becomes too short, do not update - -C if(itr_time .gt. 5) then -C write(6,*) 'DO NOT CONVERGE ' -C & , i,j,k, d(i,j,k)*dom, tgas(i) -! write(6,*) aye, utem, uxyz, uaye, urho, utim -! write(6,*) dt, d(i,j,k), e(i,j,k) -! if ( imetal .eq. 1 ) then -! write(6,*) metal(i,j,k) -! endif -! if ( idustfield .eq. 1 ) then -! write(6,*) dust(i,j,k) -! endif -! if ( ispecies .gt. 0 ) then -! write(6,*) de(i,j,k), HI(i,j,k), HII(i,j,k) -! & , HeI(i,j,k), HeII(i,j,k), HeIII(i,j,k) -! endif -! if ( ispecies .gt. 1 ) then -! write(6,*) HM(i,j,k), H2I(i,j,k), H2II(i,j,k) -! endif -! if ( ispecies .gt. 2 ) then -! write(6,*) DI(i,j,k), DII(i,j,k), HDI(i,j,k) -! endif -! if ( ispecies .gt. 3 ) then -! write(6,*) DM(i,j,k), HDII(i,j,k), HeHII(i,j,k) -! endif -! if ( itmask_metal(i) ) then -! if ( imchem .eq. 1 ) then -! write(6,*) CI(i,j,k), CII(i,j,k), CO(i,j,k) -! & , CO2(i,j,k) -! write(6,*) OI(i,j,k), OH(i,j,k), H2O(i,j,k) -! & , O2(i,j,k) -! write(6,*) SiI(i,j,k), SiOI(i,j,k), SiO2I(i,j,k) -! write(6,*) CH(i,j,k), CH2(i,j,k), COII(i,j,k) -! write(6,*) OII(i,j,k), OHII(i,j,k), H2OII(i,j,k) -! & , H3OII(i,j,k), O2II(i,j,k) -! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then -! if (idspecies .gt. 0) then -! write(6,*) Mg(i,j,k) -! endif -! if (idspecies .gt. 1) then -! write(6,*) Al(i,j,k), S(i,j,k), Fe(i,j,k) -! endif -! endif -! endif -! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then -! if (idspecies .gt. 0) then -! write(6,*) MgSiO3(i,j,k), AC(i,j,k) -! endif -! if (idspecies .gt. 1) then -! write(6,*) SiM(i,j,k), FeM(i,j,k) -! & , Mg2SiO4(i,j,k), Fe3O4(i,j,k) -! write(6,*) SiO2D(i,j,k), MgO(i,j,k) -! & , FeS(i,j,k), Al2O3(i,j,k) -! endif -! if (idspecies .gt. 2) then -! write(6,*) reforg(i,j,k) -! & , volorg(i,j,k), H2Oice(i,j,k) -! endif -! endif -! endif -! if (iradtrans .eq. 1) then -! write(6,*) kphHI(i,j,k), kphHeI(i,j,k) -! & , kphHeII(i,j,k), kdissH2I(i,j,k) -! & , photogamma(i,j,k) -! endif -! stop - -C dtit(i) = huge8 -C ttot(i) = huge8 -C go to 9997 -C endif +! If not converge, restore arrays at ttot(i) dsp = dsp0 ddsp = 0.d0 ! Iteration to solve ODEs + err_max=1.d2 itr=0 do while ((itr.lt.20) .and. (err_max.gt.1.d-8)) @@ -1955,74 +1877,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 9998 continue -C TEST OUTPUT -! write(6,*) ' ' -C write(6,*) '#', imp_eng, itr_time, ttot(i), dtit(i) -C write(6,*) i,j,k, d(i,j,k)*dom, tgas(i) -! if ( imetal .eq. 1 ) then -! write(6,*) metal(i,j,k)/d(i,j,k) -! endif -! if ( idustfield .eq. 1 ) then -! write(6,*) dust(i,j,k)/d(i,j,k) -! endif -C if ( ispecies .gt. 0 ) then -C write(6,*) (dsp(isp)/d(i,j,k), isp= 1, 6) -C endif -C if ( ispecies .gt. 1 ) then -C write(6,*) (dsp(isp)/d(i,j,k), isp= 7, 9) -C endif -! if ( ispecies .gt. 2 ) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 10, 12) -! endif -! if ( ispecies .gt. 3 ) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 13, 15) -! endif -! if ( itmask_metal(i) ) then -! if ( imchem .eq. 1 ) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 16, 19) -! write(6,*) (dsp(isp)/d(i,j,k), isp= 20, 23) -! write(6,*) (dsp(isp)/d(i,j,k), isp= 24, 26) -! write(6,*) (dsp(isp)/d(i,j,k), isp= 27, 29) -! write(6,*) (dsp(isp)/d(i,j,k), isp= 30, 34) -! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then -! if (idspecies .gt. 0) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 35, 35) -! endif -! if (idspecies .gt. 1) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 36, 38) -! endif -! endif -! endif -! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then -! if (idspecies .gt. 0) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 39, 40) -! endif -! if (idspecies .gt. 1) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 41, 44) -! write(6,*) (dsp(isp)/d(i,j,k), isp= 45, 48) -! endif -! if (idspecies .gt. 2) then -! write(6,*) (dsp(isp)/d(i,j,k), isp= 49, 51) -! endif -! endif -! endif -! if (iradtrans .eq. 1) then -! write(6,*) kphHI(i,j,k), kphHeI(i,j,k) -! & , kphHeII(i,j,k), kdissH2I(i,j,k) -! & , photogamma(i,j,k) -! endif ! Check if the fractions are valid after an iteration -! if ( itr .ge. 20 ) then -! ierr = 1 -! endif + if (icool .eq. 1) then - if (imp_eng .eq. 0) then - if ( (e(i,j,k) .ne. e(i,j,k)) - & .or. (e(i,j,k) .le. 0._DKIND) ) then - ierr = 1 - endif - else + if (imp_eng .eq. 1) then do isp = 1, nsp if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then From 7afaa2e62efc8956894a472ff4f45775aed1a521 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 13 Aug 2020 15:55:45 -0400 Subject: [PATCH 018/151] convergence criteria for imp_eng = 0 II --- src/clib/solve_rate_cool_g.F | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index f0f0848e..e08c9976 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -526,7 +526,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, logical itmask(in), anydust logical itmask_tmp(in), itmask_nr(in) logical itmask_metal(in) - integer itr, imp_eng, itr_time + integer itr, imp_eng(in), itr_time integer nsp, isp, jsp, id real*8 dspj, err, err_max integer,parameter :: i_eng = 52 @@ -1031,9 +1031,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (itmask_nr(i)) then if ( (d(i,j,k)*dom .gt. 1.d7) & .and.(tgas(i) .gt. 1650.d0) ) then - imp_eng = 1 + imp_eng(i) = 1 else - imp_eng = 0 + imp_eng(i) = 0 endif endif enddo @@ -1175,11 +1175,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 1100 format(1p,22(e11.3)) #endif /* WRITE_COOLING_DEBUG */ - else if ((itmask_nr(i)).and.(imp_eng.eq.0)) then + else if ((itmask_nr(i)).and.(imp_eng(i).eq.0)) then dtit(i) = min(abs(0.1_DKIND*e(i,j,k)/edot(i)*d(i,j,k)), & dt-ttot(i), 0.5_DKIND*dt) - else if ((itmask_nr(i)).and.(imp_eng.eq.1)) then + else if ((itmask_nr(i)).and.(imp_eng(i).eq.1)) then dtit(i) = dt - ttot(i) else ! itmask @@ -1335,7 +1335,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! If density and temperature are low, update gas energy explicitly if (icool .eq. 1) then - if (imp_eng .eq. 0) then + if (imp_eng(i) .eq. 0) then e(i,j,k) = e(i,j,k) + & real(edot(i)/d(i,j,k)*dtit(i), RKIND) endif @@ -1360,7 +1360,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (idspecies .gt. 2) nsp = nsp + 3 endif endif - nsp = nsp + imp_eng + nsp = nsp + imp_eng(i) allocate(idsp(nsp)) allocate(mtrx(nsp,nsp)) allocate(vec(nsp)) @@ -1513,7 +1513,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif endif endif - if ( imp_eng .eq.1 ) then + if ( imp_eng(i) .eq.1 ) then id = id + 1 idsp(id) = i_eng endif @@ -1658,7 +1658,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) & , treforg(i), tvolorg(i), tH2Oice(i) & , gasgr2a, gamma_isrf2a - & , imp_eng) + & , imp_eng(i)) do jsp = 1, nsp dspj = eps * dsp(idsp(jsp)) @@ -1788,7 +1788,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) & , treforg(i), tvolorg(i), tH2Oice(i) & , gasgr2a, gamma_isrf2a - & , imp_eng) + & , imp_eng(i)) do isp = 1, nsp if ( (dsp(idsp(isp)).eq.0.d0) @@ -1881,7 +1881,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Check if the fractions are valid after an iteration if (icool .eq. 1) then - if (imp_eng .eq. 1) then + if (imp_eng(i) .eq. 1) then do isp = 1, nsp if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then From 0c24be5100f0fd030689b8b0c347c10f2f5cb231 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 20 Aug 2020 10:27:34 -0400 Subject: [PATCH 019/151] convergence criteria for imp_eng = 0 III --- src/clib/cool1d_multi_g.F | 3 -- src/clib/solve_rate_cool_g.F | 58 +++++++++++++++++++++++------------- 2 files changed, 37 insertions(+), 24 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 106d83f7..b88443f0 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2070,8 +2070,6 @@ subroutine cool1d_multi_g( C & ) C do i = is+1, ie+1 C if ( itmask(i) ) then -C if ( (d(i,j,k)*dom .gt. 1.0d8) -C & .and.(d(i,j,k)*dom .lt. 1.5d8) ) then C write(10,'(13E13.5)') C & d(i,j,k)*dom C & , tgas(i) @@ -2088,7 +2086,6 @@ subroutine cool1d_multi_g( C & , tau_con(i) C & ! , edotunit C endif -C endif C enddo C close(10) ! endif diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index e08c9976..a24b8803 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1013,12 +1013,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, !! if (d(i,j,k)*dom .gt. !! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 !! & ,1.e6_DKIND)) then - if ( - & ( ( metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k) ) - & .and.( d(i,j,k)*dom .gt. 1.e6_DKIND) ) .or. - & ( ( metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k) ) - & .and.( d(i,j,k)*dom .gt. 1.e8_DKIND) ) - & ) then + if ( ( ( metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k) ) + & .and. ( d(i,j,k)*dom .gt. 1.e6_DKIND) ) + & .or. ( ( metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k) ) + & .and. ( d(i,j,k)*dom .gt. 1.e8_DKIND) ) ) then itmask(i) = .false. else itmask_nr(i) = .false. @@ -1880,15 +1878,13 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Check if the fractions are valid after an iteration - if (icool .eq. 1) then - if (imp_eng(i) .eq. 1) then - do isp = 1, nsp - if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) - & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then - ierr = 1 - endif - enddo - endif + if( (ispecies .gt. 0) .and. (icool .eq. 1) ) then + do isp = 1, nsp + if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) + & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then + ierr = 1 + endif + enddo endif if(ierr .eq. 1) then dtit(i) = 0.5d0*dtit(i) @@ -1977,8 +1973,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, e(i,j,k) = dsp(i_eng) -9997 continue - deallocate(idsp) deallocate(vec) deallocate(mtrx) @@ -2107,6 +2101,24 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SN0_fC, SN0_fO, SN0_fMg, SN0_fAl, SN0_fSi & , SN0_fS, SN0_fFe & ) + + call ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, metal, dust, + & is, ie, js, je, ks, ke, + & in, jn, kn, ispecies, imetal, idustfield + & , DM, HDII, HeHII + & , imabund, imchem, idspecies, immulti + & , igrgr, idsub + & , CI, CII, CO, CO2 + & , OI, OH, H2O, O2 + & , SiI, SiOI, SiO2I + & , CH, CH2, COII, OII + & , OHII, H2OII, H3OII, O2II + & , Mg, Al, S, Fe + & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 + & , AC, SiO2D, MgO, FeS, Al2O3 + & , reforg, volorg, H2Oice + & , metal_loc, metal_C30, metal_F13) #endif endif @@ -6032,10 +6044,14 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, if (imchem .eq. 1) then do i = is+1, ie+1 ! if (itmask_metal(i)) then -!! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then - if (d(i,j,k)*dom .lt. - & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 - & ,1.e6_DKIND)) then +! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then +!! if (d(i,j,k)*dom .lt. +!! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 +!! & ,1.e6_DKIND)) then + if ( ( ( metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k) ) + & .and. ( d(i,j,k)*dom .lt. 1.e6_DKIND) ) + & .or. ( ( metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k) ) + & .and. ( d(i,j,k)*dom .lt. 1.e8_DKIND) ) ) then totalOg = 16._DKIND/28._DKIND* CO(i,j,k) & + 32._DKIND/44._DKIND* CO2(i,j,k) From ef01ada463abc063f728e2ae1983278e7656309d Mon Sep 17 00:00:00 2001 From: genchiaki Date: Mon, 31 Aug 2020 11:16:30 -0400 Subject: [PATCH 020/151] multi metals --- src/clib/calc_grain_size_increment_1d.F | 65 ++++++- src/clib/calc_tdust_3d_g.F | 17 +- src/clib/calculate_cooling_time.c | 28 ++- src/clib/calculate_dust_temperature.c | 13 +- src/clib/cool1d_multi_g.F | 17 +- src/clib/cool_multi_time_g.F | 17 +- src/clib/grackle.h | 7 +- src/clib/grackle_types.h | 9 + src/clib/lookup_cool_rates0d.F | 22 ++- src/clib/solve_chemistry.c | 26 ++- src/clib/solve_rate_cool_g.F | 236 ++++++++++++++++++------ 11 files changed, 379 insertions(+), 78 deletions(-) diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index 778a3f41..160ed62d 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -8,7 +8,10 @@ subroutine calc_grain_size_increment_1d( & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal, metal_loc, metal_C30, metal_F13 + & , metal, metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -48,7 +51,12 @@ subroutine calc_grain_size_increment_1d( & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal(in,jn,kn) & , metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) ! table integer SN0_N real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) @@ -135,10 +143,55 @@ subroutine calc_grain_size_increment_1d( SN_i(1) = imabund + 1 SN_metal(:,1) = metal(:,j,k) else - nSN = 3 - SN_i(1) = 1; SN_metal(:,1) = metal_loc(:,j,k) - SN_i(2) = 5; SN_metal(:,2) = metal_C30(:,j,k) - SN_i(3) = 6; SN_metal(:,3) = metal_F13(:,j,k) + nSN = 0 + if(maxval(metal_loc(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 1; SN_metal(:,nSN) = metal_loc(:,j,k) + endif + if(maxval(metal_C13(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 2; SN_metal(:,nSN) = metal_C13(:,j,k) + endif + if(maxval(metal_C20(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 3; SN_metal(:,nSN) = metal_C20(:,j,k) + endif + if(maxval(metal_C25(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 4; SN_metal(:,nSN) = metal_C25(:,j,k) + endif + if(maxval(metal_C30(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 5; SN_metal(:,nSN) = metal_C30(:,j,k) + endif + if(maxval(metal_F13(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 6; SN_metal(:,nSN) = metal_F13(:,j,k) + endif + if(maxval(metal_F15(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 7; SN_metal(:,nSN) = metal_F15(:,j,k) + endif + if(maxval(metal_F50(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 8; SN_metal(:,nSN) = metal_F50(:,j,k) + endif + if(maxval(metal_F80(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 9; SN_metal(:,nSN) = metal_F80(:,j,k) + endif + if(maxval(metal_P170(:,j,k)/metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 10; SN_metal(:,nSN) = metal_P170(:,j,k) + endif + if(maxval(metal_P200(:,j,k)/metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 11; SN_metal(:,nSN) = metal_P200(:,j,k) + endif + if(maxval(metal_Y19(:,j,k) /metal(:,j,k)) .gt. 0.01_DKIND) then + nSN = nSN + 1 + SN_i(nSN) = 12; SN_metal(:,nSN) = metal_Y19(:,j,k) + endif endif do iSN = 1, nSN diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 4900b723..1e05b1e9 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -25,7 +25,10 @@ subroutine calc_tdust_3d_g( & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -83,7 +86,12 @@ subroutine calc_tdust_3d_g( real*8 z_solar, metallicity(in), dust2gas(in) R_PREC metal(in,jn,kn), dust(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) @@ -315,7 +323,10 @@ subroutine calc_tdust_3d_g( & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal, metal_loc, metal_C30, metal_F13 + & , metal, metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 0cfd896e..512c34ac 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -116,7 +116,9 @@ extern void FORTRAN_NAME(cool_multi_time_g)( , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Tgrain, double *Ograin, double *Lgrain , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub - , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 + , gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30 + , gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80 + , gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19 , int *SN0_N , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 @@ -472,8 +474,17 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc + , my_fields->metal_C13 + , my_fields->metal_C20 + , my_fields->metal_C25 , my_fields->metal_C30 , my_fields->metal_F13 + , my_fields->metal_F15 + , my_fields->metal_F50 + , my_fields->metal_F80 + , my_fields->metal_P170 + , my_fields->metal_P200 + , my_fields->metal_Y19 ,&my_chemistry->SN0_N , my_chemistry->SN0_fSiM , my_chemistry->SN0_fFeM @@ -547,6 +558,9 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, gr_float *e_density, gr_float *metal_density, gr_float *dust_density, + gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, + gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, + gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, gr_float *cooling_time, gr_float *RT_heating_rate, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) { @@ -614,6 +628,18 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, my_fields.e_density = e_density; my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; + my_fields.metal_loc = metal_loc; + my_fields.metal_C13 = metal_C13; + my_fields.metal_C20 = metal_C20; + my_fields.metal_C25 = metal_C25; + my_fields.metal_C30 = metal_C30; + my_fields.metal_F13 = metal_F13; + my_fields.metal_F15 = metal_F15; + my_fields.metal_F50 = metal_F50; + my_fields.metal_F80 = metal_F80; + my_fields.metal_P170 = metal_P170; + my_fields.metal_P200 = metal_P200; + my_fields.metal_Y19 = metal_Y19; my_fields.volumetric_heating_rate = volumetric_heating_rate; my_fields.specific_heating_rate = specific_heating_rate; my_fields.RT_heating_rate = RT_heating_rate; diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 6497ff37..905c708e 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -55,7 +55,9 @@ extern void FORTRAN_NAME(calc_tdust_3d_g)( , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 , gr_float *reforg, gr_float *volorg, gr_float *H2Oice , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub - , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 + , gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30 + , gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80 + , gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19 , int *SN0_N , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 @@ -198,8 +200,17 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc + , my_fields->metal_C13 + , my_fields->metal_C20 + , my_fields->metal_C25 , my_fields->metal_C30 , my_fields->metal_F13 + , my_fields->metal_F15 + , my_fields->metal_F50 + , my_fields->metal_F80 + , my_fields->metal_P170 + , my_fields->metal_P200 + , my_fields->metal_Y19 ,&my_chemistry->SN0_N , my_chemistry->SN0_fSiM , my_chemistry->SN0_fFeM diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index b88443f0..2bcdf292 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -87,7 +87,10 @@ subroutine cool1d_multi_g( & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -168,7 +171,12 @@ subroutine cool1d_multi_g( & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), & rotha(nratec), rotla(nratec), gpldla(nratec), & gphdla(nratec), hdltea(nratec), hdlowa(nratec), @@ -1057,7 +1065,10 @@ subroutine cool1d_multi_g( & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal, metal_loc, metal_C30, metal_F13 + & , metal, metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 39031501..74313771 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -76,7 +76,10 @@ subroutine cool_multi_time_g( & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -143,7 +146,12 @@ subroutine cool_multi_time_g( & cooltime(in,jn,kn) real*8 photogamma(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), & rotha(nratec), rotla(nratec), gpldla(nratec), & gphdla(nratec), hdltea(nratec), hdlowa(nratec), @@ -476,7 +484,10 @@ subroutine cool_multi_time_g( & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO diff --git a/src/clib/grackle.h b/src/clib/grackle.h index 1b527663..92fee585 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -64,7 +64,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, gr_float *e_density, gr_float *metal_density, gr_float *dust_density, - gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13, + gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, + gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, + gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, @@ -102,6 +104,9 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg, gr_float *volorg, gr_float *H2Oice, gr_float *e_density, gr_float *metal_density, gr_float *dust_density, + gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, + gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, + gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, gr_float *cooling_time, gr_float *RT_heating_rate, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) __attribute__ ((deprecated)); diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index af769b1c..d8bec1d4 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -92,8 +92,17 @@ typedef struct gr_float *metal_density; gr_float *dust_density; gr_float *metal_loc; + gr_float *metal_C13; + gr_float *metal_C20; + gr_float *metal_C25; gr_float *metal_C30; gr_float *metal_F13; + gr_float *metal_F15; + gr_float *metal_F50; + gr_float *metal_F80; + gr_float *metal_P170; + gr_float *metal_P200; + gr_float *metal_Y19; gr_float *internal_energy; gr_float *x_velocity; diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index bbe7e590..bc00e1a8 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -100,7 +100,10 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -149,7 +152,12 @@ subroutine lookup_cool_rates0d(output, dtit, & metal, dust, & Vheat, Mheat R_PREC metal_loc - & , metal_C30, metal_F13 + & , metal_C13 , metal_C20 + & , metal_C25 , metal_C30 + & , metal_F13 , metal_F15 + & , metal_F50 , metal_F80 + & , metal_P170 , metal_P200 + & , metal_Y19 ! Radiative transfer fields @@ -579,7 +587,10 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -669,7 +680,10 @@ subroutine lookup_cool_rates0d(output, dtit, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 2e7b89cc..81781406 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -138,7 +138,9 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub - , gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13 + , gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30 + , gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80 + , gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19 , int *SN0_N , double *SN0_XC , double *SN0_XO, double *SN0_XMg, double *SN0_XAl , double *SN0_XSi, double *SN0_XS, double *SN0_XFe @@ -625,8 +627,17 @@ int local_solve_chemistry(chemistry_data *my_chemistry, ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation , my_fields->metal_loc + , my_fields->metal_C13 + , my_fields->metal_C20 + , my_fields->metal_C25 , my_fields->metal_C30 , my_fields->metal_F13 + , my_fields->metal_F15 + , my_fields->metal_F50 + , my_fields->metal_F80 + , my_fields->metal_P170 + , my_fields->metal_P200 + , my_fields->metal_Y19 ,&my_chemistry->SN0_N , my_chemistry->SN0_XC , my_chemistry->SN0_XO @@ -718,7 +729,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, gr_float *e_density, gr_float *metal_density, gr_float *dust_density, - gr_float *metal_loc, gr_float *metal_C30, gr_float *metal_F13, + gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, + gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, + gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, @@ -790,8 +803,17 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.metal_density = metal_density; my_fields.dust_density = dust_density; my_fields.metal_loc = metal_loc; + my_fields.metal_C13 = metal_C13; + my_fields.metal_C20 = metal_C20; + my_fields.metal_C25 = metal_C25; my_fields.metal_C30 = metal_C30; my_fields.metal_F13 = metal_F13; + my_fields.metal_F15 = metal_F15; + my_fields.metal_F50 = metal_F50; + my_fields.metal_F80 = metal_F80; + my_fields.metal_P170 = metal_P170; + my_fields.metal_P200 = metal_P200; + my_fields.metal_Y19 = metal_Y19; my_fields.volumetric_heating_rate = volumetric_heating_rate; my_fields.specific_heating_rate = specific_heating_rate; my_fields.RT_heating_rate = RT_heating_rate; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index a24b8803..c81a32ff 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -100,7 +100,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_XC , SN0_XO, SN0_XMg, SN0_XAl & , SN0_XSi, SN0_XS, SN0_XFe @@ -270,7 +273,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) ! Radiative transfer fields @@ -602,7 +610,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_XC, SN0_XO, SN0_XMg, SN0_XAl, SN0_XSi & , SN0_XS, SN0_XFe @@ -634,7 +645,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal_loc, metal_C30, metal_F13) + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19) endif @@ -655,7 +669,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal_loc, metal_C30, metal_F13) + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19) #endif @@ -853,7 +870,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -954,7 +974,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -1009,17 +1032,20 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if ( itmask_tmp(i) ) then -! if (d(i,j,k)*dom .gt. 1.e6_DKIND) then -!! if (d(i,j,k)*dom .gt. +! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then +!! if (d(i,j,k)*dom .lt. !! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 !! & ,1.e6_DKIND)) then - if ( ( ( metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k) ) - & .and. ( d(i,j,k)*dom .gt. 1.e6_DKIND) ) - & .or. ( ( metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k) ) - & .and. ( d(i,j,k)*dom .gt. 1.e8_DKIND) ) ) then - itmask(i) = .false. - else + if ( ( (imetal .eq. 0) + & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) + & .or. ( (imetal .eq. 1) + & .and. ( ( (metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k)) + & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) + & .or. ( (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) + & .and. (d(i,j,k)*dom .lt. 1.e6_DKIND) ) ) ) ) then itmask_nr(i) = .false. + else + itmask(i) = .false. endif endif @@ -1636,7 +1662,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) + & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) + & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) + & , metal_F15(i,j,k), metal_F50(i,j,k), metal_F80(i,j,k) + & , metal_P170(i,j,k), metal_P200(i,j,k), metal_Y19(i,j,k) & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -1766,7 +1795,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) + & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) + & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) + & , metal_F15(i,j,k), metal_F50(i,j,k), metal_F80(i,j,k) + & , metal_P170(i,j,k), metal_P200(i,j,k), metal_Y19(i,j,k) & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -2069,7 +2101,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal_loc, metal_C30, metal_F13) + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19) endif @@ -2094,7 +2129,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_XC, SN0_XO, SN0_XMg, SN0_XAl, SN0_XSi & , SN0_XS, SN0_XFe @@ -2118,7 +2156,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal_loc, metal_C30, metal_F13) + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19) #endif endif @@ -2147,7 +2188,10 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal_loc, metal_C30, metal_F13) + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19) c ------------------------------------------------------------------- implicit NONE @@ -2178,7 +2222,12 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) real*8 factor ! locals @@ -2249,8 +2298,17 @@ subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, metal(i,j,k) = metal(i,j,k)*factor if (immulti .gt. 0) then metal_loc(i,j,k) = metal_loc(i,j,k)*factor + metal_C13(i,j,k) = metal_C13(i,j,k)*factor + metal_C20(i,j,k) = metal_C20(i,j,k)*factor + metal_C25(i,j,k) = metal_C25(i,j,k)*factor metal_C30(i,j,k) = metal_C30(i,j,k)*factor metal_F13(i,j,k) = metal_F13(i,j,k)*factor + metal_F15(i,j,k) = metal_F15(i,j,k)*factor + metal_F50(i,j,k) = metal_F50(i,j,k)*factor + metal_F80(i,j,k) = metal_F80(i,j,k)*factor + metal_P170(i,j,k)=metal_P170(i,j,k)*factor + metal_P200(i,j,k)=metal_P200(i,j,k)*factor + metal_Y19(i,j,k) = metal_Y19(i,j,k)*factor endif !! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then @@ -2344,7 +2402,10 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal_loc, metal_C30, metal_F13) + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19) c ------------------------------------------------------------------- implicit NONE @@ -2376,7 +2437,12 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & , Al2O3(in,jn,kn) & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) ! locals @@ -2437,10 +2503,28 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, & 0.9_RKIND*d(i,j,k)) if( immulti .gt. 0 ) then metal_loc(i,j,k) = min(max(metal_loc(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_C13(i,j,k) = min(max(metal_C13(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_C20(i,j,k) = min(max(metal_C20(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_C25(i,j,k) = min(max(metal_C25(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) metal_C30(i,j,k) = min(max(metal_C30(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) metal_F13(i,j,k) = min(max(metal_F13(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_F15(i,j,k) = min(max(metal_F15(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_F50(i,j,k) = min(max(metal_F50(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_F80(i,j,k) = min(max(metal_F80(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_P170(i,j,k)=min(max(metal_P170(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_P200(i,j,k)=min(max(metal_P200(i,j,k), tiny), + & 0.9_RKIND*d(i,j,k)) + metal_Y19(i,j,k) = min(max(metal_Y19(i,j,k), tiny), & 0.9_RKIND*d(i,j,k)) endif !! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then @@ -2585,7 +2669,10 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , grain_D, grain_T, grain_dD, grain_dT & , Hgrain & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -2666,7 +2753,12 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn) R_PREC metal(in,jn,kn) R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn) & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) @@ -3101,7 +3193,10 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice - & , metal, metal_loc, metal_C30, metal_F13 + & , metal, metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO @@ -5669,7 +5764,10 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , AC, SiO2D, MgO, FeS, Al2O3 & , reforg, volorg, H2Oice & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc, metal_C30, metal_F13 + & , metal_loc + & , metal_C13, metal_C20, metal_C25, metal_C30 + & , metal_F13, metal_F15, metal_F50, metal_F80 + & , metal_P170, metal_P200, metal_Y19 & , SN0_N & , SN0_XC, SN0_XO, SN0_XMg, SN0_XAl, SN0_XSi & , SN0_XS, SN0_XFe @@ -5708,7 +5806,12 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) integer immulti, imabund, idspecies, itdmulti, idsub R_PREC metal_loc(in,jn,kn) - & , metal_C30(in,jn,kn), metal_F13(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) integer SN0_N real*8 SN0_XC (SN0_N), SN0_XO(SN0_N), SN0_XMg(SN0_N) & , SN0_XAl(SN0_N), SN0_XSi(SN0_N), SN0_XS(SN0_N) @@ -5847,18 +5950,40 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, do i = is+1, ie+1 totalZ = metal_loc(i,j,k) - & + metal_C30(i,j,k) - & + metal_F13(i,j,k) + & + metal_C13(i,j,k) + metal_C20(i,j,k) + & + metal_C25(i,j,k) + metal_C30(i,j,k) + & + metal_F13(i,j,k) + metal_F15(i,j,k) + & + metal_F50(i,j,k) + metal_F80(i,j,k) + & + metal_P170(i,j,k)+ metal_P200(i,j,k) + & + metal_Y19(i,j,k) correctZ = metal(i,j,k) / totalZ metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ + metal_C13(i,j,k) = metal_C13(i,j,k) * correctZ + metal_C20(i,j,k) = metal_C20(i,j,k) * correctZ + metal_C25(i,j,k) = metal_C25(i,j,k) * correctZ metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ + metal_F15(i,j,k) = metal_F15(i,j,k) * correctZ + metal_F50(i,j,k) = metal_F50(i,j,k) * correctZ + metal_F80(i,j,k) = metal_F80(i,j,k) * correctZ + metal_P170(i,j,k)= metal_P170(i,j,k)* correctZ + metal_P200(i,j,k)= metal_P200(i,j,k)* correctZ + metal_Y19(i,j,k) = metal_Y19(i,j,k) * correctZ enddo - nSN = 3 - SN_i(1) = 1; SN_metal(:,1) = metal_loc(:,j,k) - SN_i(2) = 5; SN_metal(:,2) = metal_C30(:,j,k) - SN_i(3) = 6; SN_metal(:,3) = metal_F13(:,j,k) + nSN = 11 + SN_i( 1) = 1; SN_metal(:, 1) = metal_loc(:,j,k) + SN_i( 2) = 2; SN_metal(:, 2) = metal_C13(:,j,k) + SN_i( 3) = 3; SN_metal(:, 3) = metal_C20(:,j,k) + SN_i( 4) = 4; SN_metal(:, 4) = metal_C25(:,j,k) + SN_i( 5) = 5; SN_metal(:, 5) = metal_C30(:,j,k) + SN_i( 6) = 6; SN_metal(:, 6) = metal_F13(:,j,k) + SN_i( 7) = 7; SN_metal(:, 7) = metal_F15(:,j,k) + SN_i( 8) = 8; SN_metal(:, 8) = metal_F50(:,j,k) + SN_i( 9) = 9; SN_metal(:, 9) = metal_F80(:,j,k) + SN_i(10) =10; SN_metal(:,10) = metal_P170(:,j,k) + SN_i(11) =11; SN_metal(:,11) = metal_P200(:,j,k) + SN_i(12) =12; SN_metal(:,12) = metal_Y19(:,j,k) do i = is+1, ie+1 Ct(i) = 0._DKIND; Cg(i) = 0._DKIND @@ -5871,21 +5996,21 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, do iSN = 1, nSN iSN0 = SN_i(iSN) - Ct(i) = Ct(i) + SN0_XC (iSN0) * SN_metal(i,iSN0) - Ot(i) = Ot(i) + SN0_XO (iSN0) * SN_metal(i,iSN0) - Mgt(i) = Mgt(i) + SN0_XMg(iSN0) * SN_metal(i,iSN0) - Alt(i) = Alt(i) + SN0_XAl(iSN0) * SN_metal(i,iSN0) - Sit(i) = Sit(i) + SN0_XSi(iSN0) * SN_metal(i,iSN0) - St(i) = St(i) + SN0_XS (iSN0) * SN_metal(i,iSN0) - Fet(i) = Fet(i) + SN0_XFe(iSN0) * SN_metal(i,iSN0) - - Cg(i) = Cg(i) + SN0_fC (iSN0) * SN_metal(i,iSN0) - Og(i) = Og(i) + SN0_fO (iSN0) * SN_metal(i,iSN0) - Mgg(i) = Mgg(i) + SN0_fMg(iSN0) * SN_metal(i,iSN0) - Alg(i) = Alg(i) + SN0_fAl(iSN0) * SN_metal(i,iSN0) - Sig(i) = Sig(i) + SN0_fSi(iSN0) * SN_metal(i,iSN0) - Sg(i) = Sg(i) + SN0_fS (iSN0) * SN_metal(i,iSN0) - Feg(i) = Feg(i) + SN0_fFe(iSN0) * SN_metal(i,iSN0) + Ct(i) = Ct(i) + SN0_XC (iSN0) * SN_metal(i,iSN) + Ot(i) = Ot(i) + SN0_XO (iSN0) * SN_metal(i,iSN) + Mgt(i) = Mgt(i) + SN0_XMg(iSN0) * SN_metal(i,iSN) + Alt(i) = Alt(i) + SN0_XAl(iSN0) * SN_metal(i,iSN) + Sit(i) = Sit(i) + SN0_XSi(iSN0) * SN_metal(i,iSN) + St(i) = St(i) + SN0_XS (iSN0) * SN_metal(i,iSN) + Fet(i) = Fet(i) + SN0_XFe(iSN0) * SN_metal(i,iSN) + + Cg(i) = Cg(i) + SN0_fC (iSN0) * SN_metal(i,iSN) + Og(i) = Og(i) + SN0_fO (iSN0) * SN_metal(i,iSN) + Mgg(i) = Mgg(i) + SN0_fMg(iSN0) * SN_metal(i,iSN) + Alg(i) = Alg(i) + SN0_fAl(iSN0) * SN_metal(i,iSN) + Sig(i) = Sig(i) + SN0_fSi(iSN0) * SN_metal(i,iSN) + Sg(i) = Sg(i) + SN0_fS (iSN0) * SN_metal(i,iSN) + Feg(i) = Feg(i) + SN0_fFe(iSN0) * SN_metal(i,iSN) enddo enddo @@ -6048,10 +6173,13 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, !! if (d(i,j,k)*dom .lt. !! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 !! & ,1.e6_DKIND)) then - if ( ( ( metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k) ) - & .and. ( d(i,j,k)*dom .lt. 1.e6_DKIND) ) - & .or. ( ( metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k) ) - & .and. ( d(i,j,k)*dom .lt. 1.e8_DKIND) ) ) then + if ( ( (imetal .eq. 0) + & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) + & .or. ( (imetal .eq. 1) + & .and. ( ( (metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k)) + & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) + & .or. ( (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) + & .and. (d(i,j,k)*dom .lt. 1.e6_DKIND) ) ) ) ) then totalOg = 16._DKIND/28._DKIND* CO(i,j,k) & + 32._DKIND/44._DKIND* CO2(i,j,k) From 6b79d74e917073429d01f44af958982a26cb902d Mon Sep 17 00:00:00 2001 From: genchiaki Date: Tue, 8 Sep 2020 15:43:11 -0400 Subject: [PATCH 021/151] correct ceiling_species for multi_metals --- src/clib/Make.mach.tacc-frontera-intel | 98 ++++++++++++++++++++++++++ src/clib/solve_rate_cool_g.F | 45 +++++------- 2 files changed, 114 insertions(+), 29 deletions(-) create mode 100644 src/clib/Make.mach.tacc-frontera-intel diff --git a/src/clib/Make.mach.tacc-frontera-intel b/src/clib/Make.mach.tacc-frontera-intel new file mode 100644 index 00000000..b1d39114 --- /dev/null +++ b/src/clib/Make.mach.tacc-frontera-intel @@ -0,0 +1,98 @@ +#======================================================================= +# +# FILE: Make.mach.tacc-stampede-intel +# +# DESCRIPTION: TACC Stampede Makefile +# Written by Cameron Hummels, Jan 14 +# Edited by Gabriel Altay, Sept 14 +# +#======================================================================= + +MACH_TEXT = Frontera +MACH_VALID = 0 +MACH_FILE = Make.mach.tacc-frontera-intel + +# Make sure to have the intel module loaded: +# $ module load intel + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = $(TACC_HDF5_DIR) +LOCAL_FC_INSTALL = $(TACC_INTEL_LIB) + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CPP = /usr/bin/cpp # C preprocessor command + +# Compilers +MACH_CC_NOMPI = icc # C compiler +MACH_CXX_NOMPI = icpc # C++ compiler +MACH_FC_NOMPI = ifort # Fortran 77 +MACH_F90_NOMPI = ifort # Fortran 90 +MACH_LD_NOMPI = icpc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +# Note: When compiling against HDF5 version 1.8 or greater, you need to +# compile HDF5 with --with-default-api-version=v16, or specify with +# -DH5_USE_16_API. + +MACH_DEFINES = -DLINUX -DH5_USE_16_API + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_OMPFLAGS = # OpenMP flags +MACH_CPPFLAGS = -P -traditional # C preprocessor flags +MACH_CFLAGS = -mp1 -prec_div -fp_port -align # C compiler flags +MACH_CXXFLAGS = -mp1 -prec_div -fp_port -align # C++ compiler flags +MACH_FFLAGS = # Fortran 77 compiler flags +MACH_F90FLAGS = -mp1 -prec_div -fp_port -align -save -zero # Fortran 90 compiler flags +MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl # Linker flags + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = # Flags for verbose compiler warnings +MACH_OPT_DEBUG = -g -O0 # Flags for debugging +MACH_OPT_HIGH = -O2 -xCORE-AVX2 +# use -xMIC-AVX512 (without -xCORE-AVX2) to build for KNL nodes +# use -xCORE-AVX512 (without -xCORE-AVX2) to build for SKX nodes +# use -xCORE-AVX2 -axCORE-AVX512,MIC-AVX512 to build a single binary for both +# node types that dispatches optimal code path at execution +MACH_OPT_AGGRESSIVE = -O3 -xCORE-AVX2 -Mfptrap -Mflushz -fastsse -Mdaz -Mnontemporal -Mnofprelaxed -Mvect=altcode,assoc,prefetch -Kieee # Flags for aggressive optimization + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries +LOCAL_LIBS_MACH = -L$(LOCAL_FC_INSTALL) -lm -lifcore -lifport # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +# if $(HOME)/local does not exist, mkdir before `make install` + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index c81a32ff..a4ccff97 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -2499,33 +2499,20 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 - metal(i,j,k) = min(max(metal(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) + metal(i,j,k) = max(metal(i,j,k), tiny) if( immulti .gt. 0 ) then - metal_loc(i,j,k) = min(max(metal_loc(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_C13(i,j,k) = min(max(metal_C13(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_C20(i,j,k) = min(max(metal_C20(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_C25(i,j,k) = min(max(metal_C25(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_C30(i,j,k) = min(max(metal_C30(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_F13(i,j,k) = min(max(metal_F13(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_F15(i,j,k) = min(max(metal_F15(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_F50(i,j,k) = min(max(metal_F50(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_F80(i,j,k) = min(max(metal_F80(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_P170(i,j,k)=min(max(metal_P170(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_P200(i,j,k)=min(max(metal_P200(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) - metal_Y19(i,j,k) = min(max(metal_Y19(i,j,k), tiny), - & 0.9_RKIND*d(i,j,k)) + metal_loc(i,j,k) = max(metal_loc(i,j,k), tiny) + metal_C13(i,j,k) = max(metal_C13(i,j,k), tiny) + metal_C20(i,j,k) = max(metal_C20(i,j,k), tiny) + metal_C25(i,j,k) = max(metal_C25(i,j,k), tiny) + metal_C30(i,j,k) = max(metal_C30(i,j,k), tiny) + metal_F13(i,j,k) = max(metal_F13(i,j,k), tiny) + metal_F15(i,j,k) = max(metal_F15(i,j,k), tiny) + metal_F50(i,j,k) = max(metal_F50(i,j,k), tiny) + metal_F80(i,j,k) = max(metal_F80(i,j,k), tiny) + metal_P170(i,j,k)= max(metal_P170(i,j,k),tiny) + metal_P200(i,j,k)= max(metal_P200(i,j,k),tiny) + metal_Y19(i,j,k) = max(metal_Y19(i,j,k), tiny) endif !! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then @@ -5947,7 +5934,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo else - + do i = is+1, ie+1 totalZ = metal_loc(i,j,k) & + metal_C13(i,j,k) + metal_C20(i,j,k) @@ -5970,8 +5957,8 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, metal_P200(i,j,k)= metal_P200(i,j,k)* correctZ metal_Y19(i,j,k) = metal_Y19(i,j,k) * correctZ enddo - - nSN = 11 + + nSN = 12 SN_i( 1) = 1; SN_metal(:, 1) = metal_loc(:,j,k) SN_i( 2) = 2; SN_metal(:, 2) = metal_C13(:,j,k) SN_i( 3) = 3; SN_metal(:, 3) = metal_C20(:,j,k) From dd3c4e5b15eb89728201a4c370a93aad41439f5c Mon Sep 17 00:00:00 2001 From: genchiaki Date: Sun, 13 Sep 2020 22:50:11 -0400 Subject: [PATCH 022/151] correct error in ceiling_species --- src/clib/calc_tdust_3d_g.F | 236 +++++++++++++++----- src/clib/calculate_dust_temperature.c | 3 +- src/clib/cool1d_multi_g.F | 54 ++--- src/clib/cool_multi_time_g.F | 308 +++++++++++++++++++------- src/clib/gaussj_g.F | 5 +- src/clib/solve_rate_cool_g.F | 143 ++++++------ 6 files changed, 522 insertions(+), 227 deletions(-) diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 1e05b1e9..a249489b 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -19,7 +19,7 @@ subroutine calc_tdust_3d_g( & urho, utim, & gas_temp, dust_temp, & iisrffield, isrf_habing - & , imetal, idustfield, igrgr + & , imetal, imchem, idustfield, igrgr & , z_solar, metal, dust & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 & , AC, SiO2D, MgO, FeS, Al2O3 @@ -108,7 +108,7 @@ subroutine calc_tdust_3d_g( ! Chemistry tables real*8 gasgra(nratec), gamma_isrfa - integer imetal, idustfield, igrgr + integer imetal, idustfield, imchem, igrgr integer immulti, imabund, idspecies, itdmulti, idsub integer SN0_N real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) @@ -259,19 +259,86 @@ subroutine calc_tdust_3d_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 - if (imetal .eq. 1) then - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (idustfield .eq. 1) then - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (idspecies .eq. 1) then -!!!!!!!!!! CHANGE-ME - endif + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k)/real(aye**3, RKIND) + if (immulti .gt. 0) then + metal_loc(i,j,k) = metal_loc(i,j,k)/real(aye**3, RKIND) + metal_C13(i,j,k) = metal_C13(i,j,k)/real(aye**3, RKIND) + metal_C20(i,j,k) = metal_C20(i,j,k)/real(aye**3, RKIND) + metal_C25(i,j,k) = metal_C25(i,j,k)/real(aye**3, RKIND) + metal_C30(i,j,k) = metal_C30(i,j,k)/real(aye**3, RKIND) + metal_F13(i,j,k) = metal_F13(i,j,k)/real(aye**3, RKIND) + metal_F15(i,j,k) = metal_F15(i,j,k)/real(aye**3, RKIND) + metal_F50(i,j,k) = metal_F50(i,j,k)/real(aye**3, RKIND) + metal_F80(i,j,k) = metal_F80(i,j,k)/real(aye**3, RKIND) + metal_P170(i,j,k)=metal_P170(i,j,k)/real(aye**3, RKIND) + metal_P200(i,j,k)=metal_P200(i,j,k)/real(aye**3, RKIND) + metal_Y19(i,j,k) = metal_Y19(i,j,k)/real(aye**3, RKIND) + endif +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + CI(i,j,k) = CI(i,j,k)/real(aye**3, RKIND) + CII(i,j,k) = CII(i,j,k)/real(aye**3, RKIND) + CO(i,j,k) = CO(i,j,k)/real(aye**3, RKIND) + CO2(i,j,k) = CO2(i,j,k)/real(aye**3, RKIND) + OI(i,j,k) = OI(i,j,k)/real(aye**3, RKIND) + OH(i,j,k) = OH(i,j,k)/real(aye**3, RKIND) + H2O(i,j,k) = H2O(i,j,k)/real(aye**3, RKIND) + O2(i,j,k) = O2(i,j,k)/real(aye**3, RKIND) + SiI(i,j,k) = SiI(i,j,k)/real(aye**3, RKIND) + SiOI(i,j,k) = SiOI(i,j,k)/real(aye**3, RKIND) + SiO2I(i,j,k) = SiO2I(i,j,k)/real(aye**3, RKIND) + CH(i,j,k) = CH(i,j,k)/real(aye**3, RKIND) + CH2(i,j,k) = CH2(i,j,k)/real(aye**3, RKIND) + COII(i,j,k) = COII(i,j,k)/real(aye**3, RKIND) + OII(i,j,k) = OII(i,j,k)/real(aye**3, RKIND) + OHII(i,j,k) = OHII(i,j,k)/real(aye**3, RKIND) + H2OII(i,j,k) = H2OII(i,j,k)/real(aye**3, RKIND) + H3OII(i,j,k) = H3OII(i,j,k)/real(aye**3, RKIND) + O2II(i,j,k) = O2II(i,j,k)/real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = Mg(i,j,k)/real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = Al(i,j,k)/real(aye**3, RKIND) + S(i,j,k) = S(i,j,k)/real(aye**3, RKIND) + Fe(i,j,k) = Fe(i,j,k)/real(aye**3, RKIND) + endif + endif + endif +!! endif + enddo + endif + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)/real(aye**3, RKIND) + AC(i,j,k) = AC(i,j,k)/real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = SiM(i,j,k)/real(aye**3, RKIND) + FeM(i,j,k) = FeM(i,j,k)/real(aye**3, RKIND) + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)/real(aye**3, RKIND) + Fe3O4(i,j,k) = Fe3O4(i,j,k)/real(aye**3, RKIND) + SiO2D(i,j,k) = SiO2D(i,j,k)/real(aye**3, RKIND) + MgO(i,j,k) = MgO(i,j,k)/real(aye**3, RKIND) + FeS(i,j,k) = FeS(i,j,k)/real(aye**3, RKIND) + Al2O3(i,j,k) = Al2O3(i,j,k)/real(aye**3, RKIND) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = reforg(i,j,k)/real(aye**3, RKIND) + volorg(i,j,k) = volorg(i,j,k)/real(aye**3, RKIND) + H2Oice(i,j,k) = H2Oice(i,j,k)/real(aye**3, RKIND) + endif +!! endif + endif + enddo + endif enddo #ifdef _OPENMP !$omp end parallel do @@ -361,29 +428,29 @@ subroutine calc_tdust_3d_g( ! Calculate dust to gas ratio - if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then - if (idspecies .gt. 0) then - dust(i,j,k) = MgSiO3 (i,j,k) - & + AC (i,j,k) - endif - if (idspecies .gt. 1) then - dust(i,j,k) = dust(i,j,k) - & + SiM (i,j,k) - & + FeM (i,j,k) - & + Mg2SiO4 (i,j,k) - & + Fe3O4 (i,j,k) - & + SiO2D (i,j,k) - & + MgO (i,j,k) - & + FeS (i,j,k) - & + Al2O3 (i,j,k) - endif - if (idspecies .gt. 2) then - dust(i,j,k) = dust(i,j,k) - & + reforg (i,j,k) - & + volorg (i,j,k) - & + H2Oice (i,j,k) - endif - endif +C if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then +C if (idspecies .gt. 0) then +C dust(i,j,k) = MgSiO3 (i,j,k) +C & + AC (i,j,k) +C endif +C if (idspecies .gt. 1) then +C dust(i,j,k) = dust(i,j,k) +C & + SiM (i,j,k) +C & + FeM (i,j,k) +C & + Mg2SiO4 (i,j,k) +C & + Fe3O4 (i,j,k) +C & + SiO2D (i,j,k) +C & + MgO (i,j,k) +C & + FeS (i,j,k) +C & + Al2O3 (i,j,k) +C endif +C if (idspecies .gt. 2) then +C dust(i,j,k) = dust(i,j,k) +C & + reforg (i,j,k) +C & + volorg (i,j,k) +C & + H2Oice (i,j,k) +C endif +C endif if (idustfield .gt. 0) then dust2gas(i) = dust(i,j,k) / d(i,j,k) @@ -663,19 +730,86 @@ subroutine calc_tdust_3d_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 - if (imetal .eq. 1) then - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (idustfield .eq. 1) then - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (idspecies .eq. 1) then -!!!!!!!!! CHANGE-ME - endif + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k)*real(aye**3, RKIND) + if (immulti .gt. 0) then + metal_loc(i,j,k) = metal_loc(i,j,k)*real(aye**3, RKIND) + metal_C13(i,j,k) = metal_C13(i,j,k)*real(aye**3, RKIND) + metal_C20(i,j,k) = metal_C20(i,j,k)*real(aye**3, RKIND) + metal_C25(i,j,k) = metal_C25(i,j,k)*real(aye**3, RKIND) + metal_C30(i,j,k) = metal_C30(i,j,k)*real(aye**3, RKIND) + metal_F13(i,j,k) = metal_F13(i,j,k)*real(aye**3, RKIND) + metal_F15(i,j,k) = metal_F15(i,j,k)*real(aye**3, RKIND) + metal_F50(i,j,k) = metal_F50(i,j,k)*real(aye**3, RKIND) + metal_F80(i,j,k) = metal_F80(i,j,k)*real(aye**3, RKIND) + metal_P170(i,j,k)=metal_P170(i,j,k)*real(aye**3, RKIND) + metal_P200(i,j,k)=metal_P200(i,j,k)*real(aye**3, RKIND) + metal_Y19(i,j,k) = metal_Y19(i,j,k)*real(aye**3, RKIND) + endif +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + CI(i,j,k) = CI(i,j,k)*real(aye**3, RKIND) + CII(i,j,k) = CII(i,j,k)*real(aye**3, RKIND) + CO(i,j,k) = CO(i,j,k)*real(aye**3, RKIND) + CO2(i,j,k) = CO2(i,j,k)*real(aye**3, RKIND) + OI(i,j,k) = OI(i,j,k)*real(aye**3, RKIND) + OH(i,j,k) = OH(i,j,k)*real(aye**3, RKIND) + H2O(i,j,k) = H2O(i,j,k)*real(aye**3, RKIND) + O2(i,j,k) = O2(i,j,k)*real(aye**3, RKIND) + SiI(i,j,k) = SiI(i,j,k)*real(aye**3, RKIND) + SiOI(i,j,k) = SiOI(i,j,k)*real(aye**3, RKIND) + SiO2I(i,j,k) = SiO2I(i,j,k)*real(aye**3, RKIND) + CH(i,j,k) = CH(i,j,k)*real(aye**3, RKIND) + CH2(i,j,k) = CH2(i,j,k)*real(aye**3, RKIND) + COII(i,j,k) = COII(i,j,k)*real(aye**3, RKIND) + OII(i,j,k) = OII(i,j,k)*real(aye**3, RKIND) + OHII(i,j,k) = OHII(i,j,k)*real(aye**3, RKIND) + H2OII(i,j,k) = H2OII(i,j,k)*real(aye**3, RKIND) + H3OII(i,j,k) = H3OII(i,j,k)*real(aye**3, RKIND) + O2II(i,j,k) = O2II(i,j,k)*real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = Mg(i,j,k)*real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = Al(i,j,k)*real(aye**3, RKIND) + S(i,j,k) = S(i,j,k)*real(aye**3, RKIND) + Fe(i,j,k) = Fe(i,j,k)*real(aye**3, RKIND) + endif + endif + endif +!! endif + enddo + endif + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)*real(aye**3, RKIND) + AC(i,j,k) = AC(i,j,k)*real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = SiM(i,j,k)*real(aye**3, RKIND) + FeM(i,j,k) = FeM(i,j,k)*real(aye**3, RKIND) + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*real(aye**3, RKIND) + Fe3O4(i,j,k) = Fe3O4(i,j,k)*real(aye**3, RKIND) + SiO2D(i,j,k) = SiO2D(i,j,k)*real(aye**3, RKIND) + MgO(i,j,k) = MgO(i,j,k)*real(aye**3, RKIND) + FeS(i,j,k) = FeS(i,j,k)*real(aye**3, RKIND) + Al2O3(i,j,k) = Al2O3(i,j,k)*real(aye**3, RKIND) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = reforg(i,j,k)*real(aye**3, RKIND) + volorg(i,j,k) = volorg(i,j,k)*real(aye**3, RKIND) + H2Oice(i,j,k) = H2Oice(i,j,k)*real(aye**3, RKIND) + endif +!! endif + endif + enddo + endif enddo #ifdef _OPENMP !$omp end parallel do diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 905c708e..7f40e405 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -49,7 +49,7 @@ extern void FORTRAN_NAME(calc_tdust_3d_g)( double *urho, double *utim, gr_float *gas_temp, gr_float *dust_temp, int *iisrffield, gr_float* isrf_habing - , int *imetal, int *idustfield, int *igrgr + , int *imetal, int *imchem, int *idustfield, int *igrgr , double *z_solar, gr_float *metal, gr_float *dust , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 @@ -176,6 +176,7 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, &my_chemistry->use_isrf_field, my_fields->isrf_habing ,&metal_field_present + ,&my_chemistry->metal_chemistry ,&my_chemistry->use_dust_density_field ,&my_chemistry->grain_growth ,&my_chemistry->SolarMetalFractionByMass diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 2bcdf292..5249ba41 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1095,33 +1095,33 @@ subroutine cool1d_multi_g( ! Calculate dust to gas ratio - if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then - do i = is+1, ie+1 - if ( itmask_metal(i) ) then - if (idspecies .gt. 0) then - dust(i,j,k) = MgSiO3 (i,j,k) - & + AC (i,j,k) - endif - if (idspecies .gt. 1) then - dust(i,j,k) = dust(i,j,k) - & + SiM (i,j,k) - & + FeM (i,j,k) - & + Mg2SiO4 (i,j,k) - & + Fe3O4 (i,j,k) - & + SiO2D (i,j,k) - & + MgO (i,j,k) - & + FeS (i,j,k) - & + Al2O3 (i,j,k) - endif - if (idspecies .gt. 2) then - dust(i,j,k) = dust(i,j,k) - & + reforg (i,j,k) - & + volorg (i,j,k) - & + H2Oice (i,j,k) - endif - endif - enddo - endif +C if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then +C do i = is+1, ie+1 +C if ( itmask_metal(i) ) then +C if (idspecies .gt. 0) then +C dust(i,j,k) = MgSiO3 (i,j,k) +C & + AC (i,j,k) +C endif +C if (idspecies .gt. 1) then +C dust(i,j,k) = dust(i,j,k) +C & + SiM (i,j,k) +C & + FeM (i,j,k) +C & + Mg2SiO4 (i,j,k) +C & + Fe3O4 (i,j,k) +C & + SiO2D (i,j,k) +C & + MgO (i,j,k) +C & + FeS (i,j,k) +C & + Al2O3 (i,j,k) +C endif +C if (idspecies .gt. 2) then +C dust(i,j,k) = dust(i,j,k) +C & + reforg (i,j,k) +C & + volorg (i,j,k) +C & + H2Oice (i,j,k) +C endif +C endif +C enddo +C endif if (anydust .or. (igammah .gt. 0)) then if (idustfield .gt. 0) then diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 74313771..b83779ab 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -324,46 +324,120 @@ subroutine cool_multi_time_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 - do i = is+1, ie+1 - d(i,j,k) = d(i,j,k)/real(aye**3, RKIND) - enddo - if (ispecies .gt. 0) then - do i = is+1, ie+1 - de(i,j,k) = de(i,j,k)/real(aye**3, RKIND) - HI(i,j,k) = HI(i,j,k)/real(aye**3, RKIND) - HII(i,j,k) = HII(i,j,k)/real(aye**3, RKIND) - HeI(i,j,k) = HeI(i,j,k)/real(aye**3, RKIND) - HeII(i,j,k) = HeII(i,j,k)/real(aye**3, RKIND) - HeIII(i,j,k) = HeIII(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 1) then - do i = is+1, ie+1 - HM(i,j,k) = HM(i,j,k)/real(aye**3, RKIND) - H2I(i,j,k) = H2I(i,j,k)/real(aye**3, RKIND) - H2II(i,j,k) = H2II(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 2) then - do i = is+1, ie+1 - DI(i,j,k) = DI(i,j,k)/real(aye**3, RKIND) - DII(i,j,k) = DII(i,j,k)/real(aye**3, RKIND) - HDI(i,j,k) = HDI(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (imetal .eq. 1) then - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (idustfield .eq. 1) then - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (imchem .eq. 1) then -!!!!!!!!!!!! CHANGE-ME - endif + do i = is+1, ie+1 + d(i,j,k) = d(i,j,k)/real(aye**3, RKIND) + enddo + if (ispecies .gt. 0) then + do i = is+1, ie+1 + de(i,j,k) = de(i,j,k)/real(aye**3, RKIND) + HI(i,j,k) = HI(i,j,k)/real(aye**3, RKIND) + HII(i,j,k) = HII(i,j,k)/real(aye**3, RKIND) + HeI(i,j,k) = HeI(i,j,k)/real(aye**3, RKIND) + HeII(i,j,k) = HeII(i,j,k)/real(aye**3, RKIND) + HeIII(i,j,k) = HeIII(i,j,k)/real(aye**3, RKIND) + enddo + endif + if (ispecies .gt. 1) then + do i = is+1, ie+1 + HM(i,j,k) = HM(i,j,k)/real(aye**3, RKIND) + H2I(i,j,k) = H2I(i,j,k)/real(aye**3, RKIND) + H2II(i,j,k) = H2II(i,j,k)/real(aye**3, RKIND) + enddo + endif + if (ispecies .gt. 2) then + do i = is+1, ie+1 + DI(i,j,k) = DI(i,j,k)/real(aye**3, RKIND) + DII(i,j,k) = DII(i,j,k)/real(aye**3, RKIND) + HDI(i,j,k) = HDI(i,j,k)/real(aye**3, RKIND) + enddo + endif + if (ispecies .gt. 3) then + do i = is+1, ie+1 + DM(i,j,k) = DM(i,j,k)/real(aye**3, RKIND) + HDII(i,j,k) = HDII(i,j,k)/real(aye**3, RKIND) + HeHII(i,j,k) = HeHII(i,j,k)/real(aye**3, RKIND) + enddo + endif + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k)/real(aye**3, RKIND) + if (immulti .gt. 0) then + metal_loc(i,j,k) = metal_loc(i,j,k)/real(aye**3, RKIND) + metal_C13(i,j,k) = metal_C13(i,j,k)/real(aye**3, RKIND) + metal_C20(i,j,k) = metal_C20(i,j,k)/real(aye**3, RKIND) + metal_C25(i,j,k) = metal_C25(i,j,k)/real(aye**3, RKIND) + metal_C30(i,j,k) = metal_C30(i,j,k)/real(aye**3, RKIND) + metal_F13(i,j,k) = metal_F13(i,j,k)/real(aye**3, RKIND) + metal_F15(i,j,k) = metal_F15(i,j,k)/real(aye**3, RKIND) + metal_F50(i,j,k) = metal_F50(i,j,k)/real(aye**3, RKIND) + metal_F80(i,j,k) = metal_F80(i,j,k)/real(aye**3, RKIND) + metal_P170(i,j,k)=metal_P170(i,j,k)/real(aye**3, RKIND) + metal_P200(i,j,k)=metal_P200(i,j,k)/real(aye**3, RKIND) + metal_Y19(i,j,k) = metal_Y19(i,j,k)/real(aye**3, RKIND) + endif +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + CI(i,j,k) = CI(i,j,k)/real(aye**3, RKIND) + CII(i,j,k) = CII(i,j,k)/real(aye**3, RKIND) + CO(i,j,k) = CO(i,j,k)/real(aye**3, RKIND) + CO2(i,j,k) = CO2(i,j,k)/real(aye**3, RKIND) + OI(i,j,k) = OI(i,j,k)/real(aye**3, RKIND) + OH(i,j,k) = OH(i,j,k)/real(aye**3, RKIND) + H2O(i,j,k) = H2O(i,j,k)/real(aye**3, RKIND) + O2(i,j,k) = O2(i,j,k)/real(aye**3, RKIND) + SiI(i,j,k) = SiI(i,j,k)/real(aye**3, RKIND) + SiOI(i,j,k) = SiOI(i,j,k)/real(aye**3, RKIND) + SiO2I(i,j,k) = SiO2I(i,j,k)/real(aye**3, RKIND) + CH(i,j,k) = CH(i,j,k)/real(aye**3, RKIND) + CH2(i,j,k) = CH2(i,j,k)/real(aye**3, RKIND) + COII(i,j,k) = COII(i,j,k)/real(aye**3, RKIND) + OII(i,j,k) = OII(i,j,k)/real(aye**3, RKIND) + OHII(i,j,k) = OHII(i,j,k)/real(aye**3, RKIND) + H2OII(i,j,k) = H2OII(i,j,k)/real(aye**3, RKIND) + H3OII(i,j,k) = H3OII(i,j,k)/real(aye**3, RKIND) + O2II(i,j,k) = O2II(i,j,k)/real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = Mg(i,j,k)/real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = Al(i,j,k)/real(aye**3, RKIND) + S(i,j,k) = S(i,j,k)/real(aye**3, RKIND) + Fe(i,j,k) = Fe(i,j,k)/real(aye**3, RKIND) + endif + endif + endif +!! endif + enddo + endif + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)/real(aye**3, RKIND) + AC(i,j,k) = AC(i,j,k)/real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = SiM(i,j,k)/real(aye**3, RKIND) + FeM(i,j,k) = FeM(i,j,k)/real(aye**3, RKIND) + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)/real(aye**3, RKIND) + Fe3O4(i,j,k) = Fe3O4(i,j,k)/real(aye**3, RKIND) + SiO2D(i,j,k) = SiO2D(i,j,k)/real(aye**3, RKIND) + MgO(i,j,k) = MgO(i,j,k)/real(aye**3, RKIND) + FeS(i,j,k) = FeS(i,j,k)/real(aye**3, RKIND) + Al2O3(i,j,k) = Al2O3(i,j,k)/real(aye**3, RKIND) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = reforg(i,j,k)/real(aye**3, RKIND) + volorg(i,j,k) = volorg(i,j,k)/real(aye**3, RKIND) + H2Oice(i,j,k) = H2Oice(i,j,k)/real(aye**3, RKIND) + endif +!! endif + endif + enddo + endif enddo #ifdef _OPENMP !$omp end parallel do @@ -549,46 +623,120 @@ subroutine cool_multi_time_g( k = t/dj + ks+1 j = mod(t,dj) + js+1 - do i = is+1, ie+1 - d(i,j,k) = d(i,j,k)*real(aye**3, RKIND) - enddo - if (ispecies .gt. 0) then - do i = is+1, ie+1 - de(i,j,k) = de(i,j,k)*real(aye**3, RKIND) - HI(i,j,k) = HI(i,j,k)*real(aye**3, RKIND) - HII(i,j,k) = HII(i,j,k)*real(aye**3, RKIND) - HeI(i,j,k) = HeI(i,j,k)*real(aye**3, RKIND) - HeII(i,j,k) = HeII(i,j,k)*real(aye**3, RKIND) - HeIII(i,j,k) = HeIII(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 1) then - do i = is+1, ie+1 - HM(i,j,k) = HM(i,j,k)*real(aye**3, RKIND) - H2I(i,j,k) = H2I(i,j,k)*real(aye**3, RKIND) - H2II(i,j,k) = H2II(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 2) then - do i = is+1, ie+1 - DI(i,j,k) = DI(i,j,k)*real(aye**3, RKIND) - DII(i,j,k) = DII(i,j,k)*real(aye**3, RKIND) - HDI(i,j,k) = HDI(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (imetal .eq. 1) then - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (idustfield .eq. 1) then - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (imchem .eq. 1) then -!!!!!!!!!!! CHANGE-ME - endif + do i = is+1, ie+1 + d(i,j,k) = d(i,j,k)*real(aye**3, RKIND) + enddo + if (ispecies .gt. 0) then + do i = is+1, ie+1 + de(i,j,k) = de(i,j,k)*real(aye**3, RKIND) + HI(i,j,k) = HI(i,j,k)*real(aye**3, RKIND) + HII(i,j,k) = HII(i,j,k)*real(aye**3, RKIND) + HeI(i,j,k) = HeI(i,j,k)*real(aye**3, RKIND) + HeII(i,j,k) = HeII(i,j,k)*real(aye**3, RKIND) + HeIII(i,j,k) = HeIII(i,j,k)*real(aye**3, RKIND) + enddo + endif + if (ispecies .gt. 1) then + do i = is+1, ie+1 + HM(i,j,k) = HM(i,j,k)*real(aye**3, RKIND) + H2I(i,j,k) = H2I(i,j,k)*real(aye**3, RKIND) + H2II(i,j,k) = H2II(i,j,k)*real(aye**3, RKIND) + enddo + endif + if (ispecies .gt. 2) then + do i = is+1, ie+1 + DI(i,j,k) = DI(i,j,k)*real(aye**3, RKIND) + DII(i,j,k) = DII(i,j,k)*real(aye**3, RKIND) + HDI(i,j,k) = HDI(i,j,k)*real(aye**3, RKIND) + enddo + endif + if (ispecies .gt. 3) then + do i = is+1, ie+1 + DM(i,j,k) = DM(i,j,k)*real(aye**3, RKIND) + HDII(i,j,k) = HDII(i,j,k)*real(aye**3, RKIND) + HeHII(i,j,k) = HeHII(i,j,k)*real(aye**3, RKIND) + enddo + endif + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k)*real(aye**3, RKIND) + if (immulti .gt. 0) then + metal_loc(i,j,k) = metal_loc(i,j,k)*real(aye**3, RKIND) + metal_C13(i,j,k) = metal_C13(i,j,k)*real(aye**3, RKIND) + metal_C20(i,j,k) = metal_C20(i,j,k)*real(aye**3, RKIND) + metal_C25(i,j,k) = metal_C25(i,j,k)*real(aye**3, RKIND) + metal_C30(i,j,k) = metal_C30(i,j,k)*real(aye**3, RKIND) + metal_F13(i,j,k) = metal_F13(i,j,k)*real(aye**3, RKIND) + metal_F15(i,j,k) = metal_F15(i,j,k)*real(aye**3, RKIND) + metal_F50(i,j,k) = metal_F50(i,j,k)*real(aye**3, RKIND) + metal_F80(i,j,k) = metal_F80(i,j,k)*real(aye**3, RKIND) + metal_P170(i,j,k)=metal_P170(i,j,k)*real(aye**3, RKIND) + metal_P200(i,j,k)=metal_P200(i,j,k)*real(aye**3, RKIND) + metal_Y19(i,j,k) = metal_Y19(i,j,k)*real(aye**3, RKIND) + endif +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (imchem .eq. 1) then + CI(i,j,k) = CI(i,j,k)*real(aye**3, RKIND) + CII(i,j,k) = CII(i,j,k)*real(aye**3, RKIND) + CO(i,j,k) = CO(i,j,k)*real(aye**3, RKIND) + CO2(i,j,k) = CO2(i,j,k)*real(aye**3, RKIND) + OI(i,j,k) = OI(i,j,k)*real(aye**3, RKIND) + OH(i,j,k) = OH(i,j,k)*real(aye**3, RKIND) + H2O(i,j,k) = H2O(i,j,k)*real(aye**3, RKIND) + O2(i,j,k) = O2(i,j,k)*real(aye**3, RKIND) + SiI(i,j,k) = SiI(i,j,k)*real(aye**3, RKIND) + SiOI(i,j,k) = SiOI(i,j,k)*real(aye**3, RKIND) + SiO2I(i,j,k) = SiO2I(i,j,k)*real(aye**3, RKIND) + CH(i,j,k) = CH(i,j,k)*real(aye**3, RKIND) + CH2(i,j,k) = CH2(i,j,k)*real(aye**3, RKIND) + COII(i,j,k) = COII(i,j,k)*real(aye**3, RKIND) + OII(i,j,k) = OII(i,j,k)*real(aye**3, RKIND) + OHII(i,j,k) = OHII(i,j,k)*real(aye**3, RKIND) + H2OII(i,j,k) = H2OII(i,j,k)*real(aye**3, RKIND) + H3OII(i,j,k) = H3OII(i,j,k)*real(aye**3, RKIND) + O2II(i,j,k) = O2II(i,j,k)*real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = Mg(i,j,k)*real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = Al(i,j,k)*real(aye**3, RKIND) + S(i,j,k) = S(i,j,k)*real(aye**3, RKIND) + Fe(i,j,k) = Fe(i,j,k)*real(aye**3, RKIND) + endif + endif + endif +!! endif + enddo + endif + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then +!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = MgSiO3(i,j,k)*real(aye**3, RKIND) + AC(i,j,k) = AC(i,j,k)*real(aye**3, RKIND) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = SiM(i,j,k)*real(aye**3, RKIND) + FeM(i,j,k) = FeM(i,j,k)*real(aye**3, RKIND) + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*real(aye**3, RKIND) + Fe3O4(i,j,k) = Fe3O4(i,j,k)*real(aye**3, RKIND) + SiO2D(i,j,k) = SiO2D(i,j,k)*real(aye**3, RKIND) + MgO(i,j,k) = MgO(i,j,k)*real(aye**3, RKIND) + FeS(i,j,k) = FeS(i,j,k)*real(aye**3, RKIND) + Al2O3(i,j,k) = Al2O3(i,j,k)*real(aye**3, RKIND) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = reforg(i,j,k)*real(aye**3, RKIND) + volorg(i,j,k) = volorg(i,j,k)*real(aye**3, RKIND) + H2Oice(i,j,k) = H2Oice(i,j,k)*real(aye**3, RKIND) + endif +!! endif + endif + enddo + endif enddo #ifdef _OPENMP !$omp end parallel do diff --git a/src/clib/gaussj_g.F b/src/clib/gaussj_g.F index 264e4186..ca260aab 100644 --- a/src/clib/gaussj_g.F +++ b/src/clib/gaussj_g.F @@ -1,8 +1,7 @@ subroutine gaussj_g(n,a,b,ierr) - integer m,n,nmax + integer m,n real*8 a(n,n),b(n) - parameter (nmax=50) - integer i,icol,irow,j,k,l,ll,indxc(nmax),indxr(nmax),ipiv(nmax) + integer i,icol,irow,j,k,l,ll,indxc(n),indxr(n),ipiv(n) real*8 big,dum,pivinv do 11 j=1,n ipiv(j)=0 diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index a4ccff97..c3b2ff05 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1888,6 +1888,18 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(idsp(isp)) = dsp(idsp(isp)) + vec(isp) enddo + if (imp_eng(i) .eq. 1) then + if( (ispecies .gt. 0) .and. (icool .eq. 1) ) then + do isp = 1, nsp + if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) + & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then + ierr = 1 + go to 9997 + endif + enddo + endif + endif + err_max = 0.d0 C ierr_max = 0 do isp = 1, nsp @@ -1906,6 +1918,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, enddo 9998 continue +9997 continue ! Check if the fractions are valid after an iteration @@ -2499,21 +2512,21 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 - metal(i,j,k) = max(metal(i,j,k), tiny) - if( immulti .gt. 0 ) then - metal_loc(i,j,k) = max(metal_loc(i,j,k), tiny) - metal_C13(i,j,k) = max(metal_C13(i,j,k), tiny) - metal_C20(i,j,k) = max(metal_C20(i,j,k), tiny) - metal_C25(i,j,k) = max(metal_C25(i,j,k), tiny) - metal_C30(i,j,k) = max(metal_C30(i,j,k), tiny) - metal_F13(i,j,k) = max(metal_F13(i,j,k), tiny) - metal_F15(i,j,k) = max(metal_F15(i,j,k), tiny) - metal_F50(i,j,k) = max(metal_F50(i,j,k), tiny) - metal_F80(i,j,k) = max(metal_F80(i,j,k), tiny) - metal_P170(i,j,k)= max(metal_P170(i,j,k),tiny) - metal_P200(i,j,k)= max(metal_P200(i,j,k),tiny) - metal_Y19(i,j,k) = max(metal_Y19(i,j,k), tiny) - endif +C metal(i,j,k) = max(metal(i,j,k), tiny) +C if( immulti .gt. 0 ) then +C metal_loc(i,j,k) = max(metal_loc(i,j,k), tiny) +C metal_C13(i,j,k) = max(metal_C13(i,j,k), tiny) +C metal_C20(i,j,k) = max(metal_C20(i,j,k), tiny) +C metal_C25(i,j,k) = max(metal_C25(i,j,k), tiny) +C metal_C30(i,j,k) = max(metal_C30(i,j,k), tiny) +C metal_F13(i,j,k) = max(metal_F13(i,j,k), tiny) +C metal_F15(i,j,k) = max(metal_F15(i,j,k), tiny) +C metal_F50(i,j,k) = max(metal_F50(i,j,k), tiny) +C metal_F80(i,j,k) = max(metal_F80(i,j,k), tiny) +C metal_P170(i,j,k)= max(metal_P170(i,j,k),tiny) +C metal_P200(i,j,k)= max(metal_P200(i,j,k),tiny) +C metal_Y19(i,j,k) = max(metal_Y19(i,j,k), tiny) +C endif !! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (imchem .eq. 1) then CI(i,j,k) = max(CI(i,j,k), tiny) @@ -2555,7 +2568,7 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 - dust(i,j,k) = max(dust(k,j,k), tiny) + dust(i,j,k) = max(dust(i,j,k), tiny) if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then !! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then if (idspecies .gt. 0) then @@ -5935,28 +5948,28 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, else - do i = is+1, ie+1 - totalZ = metal_loc(i,j,k) - & + metal_C13(i,j,k) + metal_C20(i,j,k) - & + metal_C25(i,j,k) + metal_C30(i,j,k) - & + metal_F13(i,j,k) + metal_F15(i,j,k) - & + metal_F50(i,j,k) + metal_F80(i,j,k) - & + metal_P170(i,j,k)+ metal_P200(i,j,k) - & + metal_Y19(i,j,k) - correctZ = metal(i,j,k) / totalZ - metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ - metal_C13(i,j,k) = metal_C13(i,j,k) * correctZ - metal_C20(i,j,k) = metal_C20(i,j,k) * correctZ - metal_C25(i,j,k) = metal_C25(i,j,k) * correctZ - metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ - metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ - metal_F15(i,j,k) = metal_F15(i,j,k) * correctZ - metal_F50(i,j,k) = metal_F50(i,j,k) * correctZ - metal_F80(i,j,k) = metal_F80(i,j,k) * correctZ - metal_P170(i,j,k)= metal_P170(i,j,k)* correctZ - metal_P200(i,j,k)= metal_P200(i,j,k)* correctZ - metal_Y19(i,j,k) = metal_Y19(i,j,k) * correctZ - enddo +C do i = is+1, ie+1 +C totalZ = metal_loc(i,j,k) +C & + metal_C13(i,j,k) + metal_C20(i,j,k) +C & + metal_C25(i,j,k) + metal_C30(i,j,k) +C & + metal_F13(i,j,k) + metal_F15(i,j,k) +C & + metal_F50(i,j,k) + metal_F80(i,j,k) +C & + metal_P170(i,j,k)+ metal_P200(i,j,k) +C & + metal_Y19(i,j,k) +C correctZ = metal(i,j,k) / totalZ +C metal_loc(i,j,k) = metal_loc(i,j,k) * correctZ +C metal_C13(i,j,k) = metal_C13(i,j,k) * correctZ +C metal_C20(i,j,k) = metal_C20(i,j,k) * correctZ +C metal_C25(i,j,k) = metal_C25(i,j,k) * correctZ +C metal_C30(i,j,k) = metal_C30(i,j,k) * correctZ +C metal_F13(i,j,k) = metal_F13(i,j,k) * correctZ +C metal_F15(i,j,k) = metal_F15(i,j,k) * correctZ +C metal_F50(i,j,k) = metal_F50(i,j,k) * correctZ +C metal_F80(i,j,k) = metal_F80(i,j,k) * correctZ +C metal_P170(i,j,k)= metal_P170(i,j,k)* correctZ +C metal_P200(i,j,k)= metal_P200(i,j,k)* correctZ +C metal_Y19(i,j,k) = metal_Y19(i,j,k) * correctZ +C enddo nSN = 12 SN_i( 1) = 1; SN_metal(:, 1) = metal_loc(:,j,k) @@ -6599,33 +6612,33 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, enddo endif ! imchem - if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then - do i = is+1, ie+1 -! if ( itmask_metal(i) ) then - if (idspecies .gt. 0) then - dust(i,j,k) = MgSiO3 (i,j,k) - & + AC (i,j,k) - endif - if (idspecies .gt. 1) then - dust(i,j,k) = dust(i,j,k) - & + SiM (i,j,k) - & + FeM (i,j,k) - & + Mg2SiO4 (i,j,k) - & + Fe3O4 (i,j,k) - & + SiO2D (i,j,k) - & + MgO (i,j,k) - & + FeS (i,j,k) - & + Al2O3 (i,j,k) - endif - if (idspecies .gt. 2) then - dust(i,j,k) = dust(i,j,k) - & + reforg (i,j,k) - & + volorg (i,j,k) - & + H2Oice (i,j,k) - endif -! endif - enddo - endif +C if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then +C do i = is+1, ie+1 +C! if ( itmask_metal(i) ) then +C if (idspecies .gt. 0) then +C dust(i,j,k) = MgSiO3 (i,j,k) +C & + AC (i,j,k) +C endif +C if (idspecies .gt. 1) then +C dust(i,j,k) = dust(i,j,k) +C & + SiM (i,j,k) +C & + FeM (i,j,k) +C & + Mg2SiO4 (i,j,k) +C & + Fe3O4 (i,j,k) +C & + SiO2D (i,j,k) +C & + MgO (i,j,k) +C & + FeS (i,j,k) +C & + Al2O3 (i,j,k) +C endif +C if (idspecies .gt. 2) then +C dust(i,j,k) = dust(i,j,k) +C & + reforg (i,j,k) +C & + volorg (i,j,k) +C & + H2Oice (i,j,k) +C endif +C! endif +C enddo +C endif ! Set the electron density From fab87342e9bfdb3abe991e59aae8ddf1e156925a Mon Sep 17 00:00:00 2001 From: genchiaki Date: Sun, 17 Jan 2021 16:23:56 -0500 Subject: [PATCH 023/151] metal ionization/dissociation --- src/clib/.ssh.swp | Bin 12288 -> 0 bytes src/clib/Make.mach.hive-intel | 88 ++++++++++++ src/clib/calc_tdust_3d_g.F | 26 ++++ src/clib/cool1d_multi_g.F | 32 ++++- src/clib/grackle.h | 4 +- src/clib/grackle_chemistry_data.h | 4 + src/clib/grackle_types.h | 7 + src/clib/initialize_chemistry_data.c | 9 ++ src/clib/lookup_cool_rates0d.F | 99 ++++++++++++- src/clib/set_default_chemistry_parameters.c | 4 + src/clib/solve_chemistry.c | 21 ++- src/clib/solve_rate_cool_g.F | 151 +++++++++++++++++++- 12 files changed, 437 insertions(+), 8 deletions(-) delete mode 100644 src/clib/.ssh.swp create mode 100644 src/clib/Make.mach.hive-intel diff --git a/src/clib/.ssh.swp b/src/clib/.ssh.swp deleted file mode 100644 index 0929e3a4c2fbd9d8acca851a72f84a67e0d84cd6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12288 zcmeI%F;Bu!5Ww-P3zN~n7eJk*fD1TV6C?x-l!d7+ScJwXwX1w8SH6)lJ1AVCT})u= zAo2f_>*dnd%e`OHp{ZN$H(JG7sVurq`#wwL6!0wZ`pz-P*bL zO&gm2%<-nd$P8zm=>?Cj8HVGXPjCYP1hNx2wy&y{&8vQKepW2x?d)392>}EUKmY** z5I_I{1pd6h>$4$qo$@G|G?!%KS58V20tg_000IagfB*srAbCwcuqz}009ILKmY**5I_I{1Q0;r9|=q+6KCi=T)#*Z HMe(`UvAiT| diff --git a/src/clib/Make.mach.hive-intel b/src/clib/Make.mach.hive-intel new file mode 100644 index 00000000..2c4d0d3a --- /dev/null +++ b/src/clib/Make.mach.hive-intel @@ -0,0 +1,88 @@ +#======================================================================= +# +# FILE: Make.mach.linux-gnu +# +# DESCRIPTION: Makefile settings for a machine running Ubuntu 8.04 +# +# AUTHOR: Rick Wagner (rick@ucsd.edu) +# +# DATE: 2008-09-16 +# +# This configuration assumes that build-essentials, gfortran, +# OpenMPI and HDF5 have been installed using apt-get. +# +#======================================================================= + +MACH_TEXT = Georgia Tech HIVE (INTEL) +MACH_VALID = 1 +MACH_FILE = Make.mach.hive-intel + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_HDF5_INSTALL = $(HOME)/usr/local/ +#LOCAL_HDF5_INSTALL = /storage/home/hhive1/jw254/local/ +#LOCAL_HDF5_INSTALL = /usr/local/pacerepov1/hdf5/1.8.19/mvapich2-2.1/intel-15.0 + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CC_NOMPI = mpiicc # C compiler +MACH_CXX_NOMPI = mpiicpc # C++ compiler +MACH_FC_NOMPI = mpiifort # Fortran 77 +MACH_F90_NOMPI = mpiifort # Fortran 90 +MACH_LD_NOMPI = mpiicc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_CPPFLAGS = -P -traditional +MACH_CFLAGS = +MACH_CXXFLAGS = +MACH_FFLAGS = -132 +MACH_F90FLAGS = +MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = -Wall -g +MACH_OPT_DEBUG = -g +MACH_OPT_HIGH = -O2 +MACH_OPT_AGGRESSIVE = -O3 -g + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes + +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries +LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index a249489b..b2a9f98d 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -196,6 +196,7 @@ subroutine calc_tdust_3d_g( integer t, dj, dk real*8 trad, zr, logtem0, logtem9, dlogtem, & coolunit, dbase1, tbase1, xbase1 + integer itd ! Slice locals @@ -594,6 +595,31 @@ subroutine calc_tdust_3d_g( endif ! itmask enddo + if (idspecies .eq. 0) then + do itd = 1, gr_N(2) + do i = is+1, ie + 1 + if(itmask(i)) then + altot(itd,i)= + & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) + & /SN0_r0FeM (3 ,1) + & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) + & /SN0_r0Mg2SiO4(3 ,1) + & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) + & /SN0_r0MgSiO3 (3 ,1) + & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) + & /SN0_r0FeS (3 ,1) + & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) + & /SN0_r0reforg (3 ,1) + & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) + & /SN0_r0volorg (3 ,1) + & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) + & /SN0_r0H2Oice (3 ,1)) + & * metal(i,j,k) / d(i,j,k) + endif + enddo + enddo + endif + ! --- Compute dust temperature in a slice --- if (itdmulti .eq. 0) then diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 5249ba41..5f0578ec 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -225,6 +225,7 @@ subroutine cool1d_multi_g( & coolunit, dbase1, tbase1, xbase1, & nH2, nother, nSSh, nratio, nssh_he, nratio_he, & fSShHI, fSShHeI, pe_eps, pe_X, grbeta + integer itd ! Slice locals @@ -1291,6 +1292,31 @@ subroutine cool1d_multi_g( endif enddo + if (idspecies .eq. 0) then + do itd = 1, gr_N(2) + do i = is+1, ie + 1 + if(itmask_metal(i)) then + altot(itd,i)= + & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) + & /SN0_r0FeM (3 ,1) + & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) + & /SN0_r0Mg2SiO4(3 ,1) + & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) + & /SN0_r0MgSiO3 (3 ,1) + & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) + & /SN0_r0FeS (3 ,1) + & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) + & /SN0_r0reforg (3 ,1) + & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) + & /SN0_r0volorg (3 ,1) + & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) + & /SN0_r0H2Oice (3 ,1)) + & * metal(i,j,k) / d(i,j,k) + endif + enddo + enddo + endif + ! Compute dust temperature if (itdmulti .eq. 0) then @@ -1381,7 +1407,7 @@ subroutine cool1d_multi_g( if (idspecies .eq. 0) then - edot(i) = edot(i) - + Ldst(i) = - & gasgr(i) * (tgas(i) - tdust(i)) * & dust2gas(i) * rhoH(i) * rhoH(i) @@ -1421,11 +1447,11 @@ subroutine cool1d_multi_g( endif endif - edot(i) = edot(i) + Ldst(i) - endif ! idspecies + edot(i) = edot(i) + Ldst(i) + endif enddo diff --git a/src/clib/grackle.h b/src/clib/grackle.h index 92fee585..04906d46 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -69,7 +69,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, - gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, + gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, gr_float *RT_HDI_dissociation_rate, + gr_float *RT_CI_ionization_rate, gr_float *RT_OI_ionization_rate, + gr_float *RT_CO_dissociation_rate, gr_float *RT_OH_dissociation_rate, gr_float *RT_H2O_dissociation_rate, gr_float *H2_self_shielding_length) __attribute__ ((deprecated)); int calculate_cooling_time(code_units *my_units, diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 4cc06a8e..a781ac16 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -163,6 +163,10 @@ typedef struct int radiative_transfer_coupled_rate_solver; int radiative_transfer_intermediate_step; int radiative_transfer_hydrogen_only; + int radiative_transfer_H2II_diss; + int radiative_transfer_HDI_diss; + int radiative_transfer_metal_ion; + int radiative_transfer_metal_diss; /* flag for approximiate self-shielding as well as spectrum averaged photo heating and diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index d8bec1d4..a9e61fdf 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -118,6 +118,13 @@ typedef struct gr_float *RT_HeII_ionization_rate; gr_float *RT_H2_dissociation_rate; + gr_float *RT_HDI_dissociation_rate; + gr_float *RT_CI_ionization_rate; + gr_float *RT_OI_ionization_rate; + gr_float *RT_CO_dissociation_rate; + gr_float *RT_OH_dissociation_rate; + gr_float *RT_H2O_dissociation_rate; + gr_float *H2_self_shielding_length; gr_float *isrf_habing; diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 271ca346..57cc788c 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -584,6 +584,15 @@ void show_parameters(FILE *fp, chemistry_data *my_chemistry) my_chemistry->self_shielding_method); fprintf(fp, "H2_self_shielding = %d\n", my_chemistry->H2_self_shielding); + fprintf(fp, "radiative_transfer_H2II_diss = %d\n", + my_chemistry->radiative_transfer_H2II_diss); + fprintf(fp, "radiative_transfer_HDI_diss = %d\n", + my_chemistry->radiative_transfer_HDI_diss); + fprintf(fp, "radiative_transfer_metal_ion = %d\n", + my_chemistry->radiative_transfer_metal_ion); + fprintf(fp, "radiative_transfer_metal_diss = %d\n", + my_chemistry->radiative_transfer_metal_diss); + # ifdef _OPENMP fprintf(fp, "omp_nthreads = %d\n", my_chemistry->omp_nthreads); diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index bc00e1a8..7b2b8c27 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -123,7 +123,10 @@ subroutine lookup_cool_rates0d(output, dtit, & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a - & , imp_eng) + & , imp_eng + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O + & ) c ------------------------------------------------------------------- @@ -164,6 +167,10 @@ subroutine lookup_cool_rates0d(output, dtit, R_PREC kphHI, kphHeI, kphHeII, & kdissH2I, photogamma + integer idissHDI, iionZ, idissZ + R_PREC kdissHDI, kphCI, kphOI, + & kdissCO, kdissOH, kdissH2O + ! H2 self-shielding length-scale field R_PREC xH2shield @@ -726,6 +733,9 @@ subroutine lookup_cool_rates0d(output, dtit, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask, edot, chunit, dom, metal + & , HDI, imchem, CI, OI, OH, CO, H2O + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O & ) endif @@ -918,6 +928,19 @@ subroutine lookup_cool_rates0d(output, dtit, & + k24shield if (iradtrans .eq. 1) acoef = acoef + kphHI + if (iradtrans .eq. 1) then + if ((ispecies .gt. 2).and.(idissHDI .gt. 0)) then + scoef = scoef + & + kdissHDI * HDI /3.0_DKIND + endif + if ((imchem .eq. 1) .and. (itmask_metal )) then + if (idissZ .gt. 0) then + scoef = scoef + & + kdissOH * OH /17.0_DKIND + & + kdissH2O * H2O /18.0_DKIND + endif + endif + endif if (anydust) then if(itmask_metal ) then @@ -1065,6 +1088,15 @@ subroutine lookup_cool_rates0d(output, dtit, & + kphHeII * HeII / 4._DKIND if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 1) ) & scoef = scoef + kphHI * HI + if (iradtrans .eq. 1) then + if ((imchem .eq. 1) .and. (itmask_metal )) then + if (iionZ .gt. 0) then + scoef = scoef + & + kphCI * CI /12.0_DKIND + & + kphOI * OI /16.0_DKIND + endif + endif + endif acoef = - (k1 *HI - k2 *HII & + k3 *HeI /4._DKIND - @@ -1256,6 +1288,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + k132 * de & + k135 * HM endif + if (iradtrans .eq. 1) then + if (idissHDI .gt. 0) then + scoef = scoef + & + 2._DKIND * kdissHDI * HDI /3.0_DKIND + endif + endif dspdot(10) = dspdot(10) + (scoef - acoef * DI) @@ -1291,6 +1329,12 @@ subroutine lookup_cool_rates0d(output, dtit, & ) acoef = k53 * HII & + k55 * HI + if (iradtrans .eq. 1) then + if (idissHDI .gt. 0) then + acoef = acoef + & + kdissHDI + endif + endif if (ispecies .gt. 3) then scoef = scoef + 3._DKIND * ( 0._DKIND & + k125 * HDII * HI / 3._DKIND @@ -1379,6 +1423,16 @@ subroutine lookup_cool_rates0d(output, dtit, & + kdAC / CI * 12._DKIND endif endif + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + acoef = acoef + & + kphCI + endif + if (idissZ .gt. 0) then + scoef = scoef + 12._DKIND * + & kdissCO * CO /28.0_DKIND + endif + endif dspdot(16) = dspdot(16) + (scoef - acoef * CI) @@ -1391,6 +1445,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz37 * OH / 17._DKIND & + kz38 * O2 / 32._DKIND & + kz44 * de + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + scoef = scoef + & + kphCI * CI + endif + endif dspdot(17) = dspdot(17) + (scoef - acoef * CII) @@ -1413,6 +1473,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + kdvolorg / CO * 17._DKIND endif endif + if (iradtrans .eq. 1) then + if (idissZ .gt. 0) then + acoef = acoef + & + kdissCO + endif + endif dspdot(18) = dspdot(18) + (scoef - acoef * CO) @@ -1447,6 +1513,17 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz31 * OI / 8._DKIND & + kz32 * CH / 13._DKIND & + kz33 * OH / 17._DKIND + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + acoef = acoef + & + kphOI + endif + if (idissZ .gt. 0) then + scoef = scoef + 16._DKIND * + & ( kdissOH * OH /17.0_DKIND + & + kdissCO * CO /28.0_DKIND) + endif + endif dspdot(20) = dspdot(20) + (scoef - acoef * OI) @@ -1472,6 +1549,14 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz37 * CII / 12._DKIND & + kz52 * SiI / 28._DKIND & + kz54 * SiOI / 44._DKIND + if (iradtrans .eq. 1) then + if (idissZ .gt. 0) then + acoef = acoef + & + kdissOH + scoef = scoef + 17._DKIND * + & kdissH2O * H2O /18.0_DKIND + endif + endif dspdot(21) = dspdot(21) + (scoef - acoef * OH) @@ -1503,6 +1588,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + kdH2Oice / H2O * 18._DKIND endif endif + if (iradtrans .eq. 1) then + if (idissZ .gt. 0) then + acoef = acoef + & + kdissH2O + endif + endif dspdot(22) = dspdot(22) + (scoef - acoef * H2O) @@ -1632,6 +1723,12 @@ subroutine lookup_cool_rates0d(output, dtit, & + kz39 * HI & + kz40 * H2I / 2._DKIND & + kz45 * de + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + scoef = scoef + & + kphOI * OI + endif + endif dspdot(30) = dspdot(30) + (scoef - acoef * OII) diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index 07b41ce5..d5c4d697 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -120,6 +120,10 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.radiative_transfer_coupled_rate_solver = 0; my_chemistry.radiative_transfer_intermediate_step = 0; my_chemistry.radiative_transfer_hydrogen_only = 0; + my_chemistry.radiative_transfer_H2II_diss = 1; + my_chemistry.radiative_transfer_HDI_diss = 1; + my_chemistry.radiative_transfer_metal_ion = 1; + my_chemistry.radiative_transfer_metal_diss = 1; /* approximate self-shielding */ my_chemistry.self_shielding_method = 0; diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 81781406..5c131592 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -157,6 +157,8 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3 , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra + , int *idissHDI, gr_float *kdissHDI, int *iionZ, gr_float *kphCI, gr_float *kphOI + , int *idissZ, gr_float *kdissCO, gr_float *kdissOH, gr_float *kdissH2O ); int local_solve_chemistry(chemistry_data *my_chemistry, @@ -701,6 +703,15 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 , my_rates->grogr + ,&my_chemistry->radiative_transfer_HDI_diss + , my_fields->RT_HDI_dissociation_rate + ,&my_chemistry->radiative_transfer_metal_ion + , my_fields->RT_CI_ionization_rate + , my_fields->RT_OI_ionization_rate + ,&my_chemistry->radiative_transfer_metal_diss + , my_fields->RT_CO_dissociation_rate + , my_fields->RT_OH_dissociation_rate + , my_fields->RT_H2O_dissociation_rate ); return SUCCESS; @@ -734,7 +745,9 @@ int _solve_chemistry(chemistry_data *my_chemistry, gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, - gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, + gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, gr_float *RT_HDI_dissociation_rate, + gr_float *RT_CI_ionization_rate, gr_float *RT_OI_ionization_rate, + gr_float *RT_CO_dissociation_rate, gr_float *RT_OH_dissociation_rate, gr_float *RT_H2O_dissociation_rate, gr_float *H2_self_shielding_length) { @@ -821,6 +834,12 @@ int _solve_chemistry(chemistry_data *my_chemistry, my_fields.RT_HeI_ionization_rate = RT_HeI_ionization_rate; my_fields.RT_HeII_ionization_rate = RT_HeII_ionization_rate; my_fields.RT_H2_dissociation_rate = RT_H2_dissociation_rate; + my_fields.RT_HDI_dissociation_rate = RT_HDI_dissociation_rate; + my_fields.RT_CI_ionization_rate = RT_CI_ionization_rate; + my_fields.RT_OI_ionization_rate = RT_OI_ionization_rate; + my_fields.RT_CO_dissociation_rate = RT_CO_dissociation_rate; + my_fields.RT_OH_dissociation_rate = RT_OH_dissociation_rate; + my_fields.RT_H2O_dissociation_rate = RT_H2O_dissociation_rate; my_fields.H2_self_shielding_length = H2_self_shielding_length; if (local_solve_chemistry(my_chemistry, my_rates, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index c3b2ff05..36bdb1e8 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -123,6 +123,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SN0_kpFeS, SN0_kpAl2O3 & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , h2dustSa, h2dustCa, gasgr2a, gamma_isrf2a, grogra + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O & ) ! @@ -285,6 +287,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn), & kdissH2I(in,jn,kn), photogamma(in,jn,kn) + integer idissHDI, iionZ, idissZ + R_PREC kdissHDI(in,jn,kn), kphCI(in,jn,kn), kphOI(in,jn,kn), + & kdissCO(in,jn,kn), kdissOH(in,jn,kn), kdissH2O(in,jn,kn) + ! H2 self-shielding length-scale field R_PREC xH2shield(in,jn,kn) @@ -1019,6 +1025,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask, edot, chunit, dom, metal + & , HDI, imchem, CI, OI, OH, CO, H2O + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O & ) ! move itmask temporary array @@ -1350,6 +1359,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kdSiM, kdFeM, kdMg2SiO4, kdMgSiO3, kdFe3O4 & , kdAC, kdSiO2D, kdMgO, kdFeS, kdAl2O3 & , kdreforg, kdvolorg, kdH2Oice + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O & ) ! Start Newton-Raphson scheme @@ -1685,7 +1696,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) & , treforg(i), tvolorg(i), tH2Oice(i) & , gasgr2a, gamma_isrf2a - & , imp_eng(i)) + & , imp_eng(i) + & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) + & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) + & ) do jsp = 1, nsp dspj = eps * dsp(idsp(jsp)) @@ -1818,7 +1832,10 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) & , treforg(i), tvolorg(i), tH2Oice(i) & , gasgr2a, gamma_isrf2a - & , imp_eng(i)) + & , imp_eng(i) + & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) + & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) + & ) do isp = 1, nsp if ( (dsp(idsp(isp)).eq.0.d0) @@ -4032,6 +4049,9 @@ subroutine rate_timestep_g( & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, & itmask, edot, chunit, dom, metal + & , HDI, imchem, CI, OI, OH, CO, H2O + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O & ) ! ------------------------------------------------------------------- @@ -4058,6 +4078,14 @@ subroutine rate_timestep_g( ! Radiative Transfer Fields R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn) + R_PREC HDI(in,jn,kn) + integer imchem + R_PREC CI(in,jn,kn), OI(in,jn,kn), + & CO(in,jn,kn), OH(in,jn,kn), H2O(in,jn,kn) + integer idissHDI, iionZ, idissZ + R_PREC kdissHDI(in,jn,kn), kphCI(in,jn,kn), kphOI(in,jn,kn), + & kdissCO(in,jn,kn), kdissOH(in,jn,kn), kdissH2O(in,jn,kn) + real*8 chunit ! Rate values @@ -4287,6 +4315,32 @@ subroutine rate_timestep_g( endif enddo endif + if ((ispecies .gt. 2).and.(idissHDI .gt. 0)) then + do i = is+1, ie+1 + if (itmask(i)) then + HIdot(i) = HIdot(i) + & + kdissHDI(i,j,k) * HDI(i,j,k)/3.0_DKIND + endif + enddo + endif + if ((imchem .gt. 0).and.(iionZ .gt. 0)) then + do i = is+1, ie+1 + if (itmask(i)) then + dedot(i) = dedot(i) + & + kphCI(i,j,k) * CI(i,j,k)/12.0_DKIND + & + kphOI(i,j,k) * OI(i,j,k)/16.0_DKIND + endif + enddo + endif + if ((imchem .gt. 0).and.(idissZ .gt. 0)) then + do i = is+1, ie+1 + if (itmask(i)) then + HIdot(i) = HIdot(i) + & + kdissOH (i,j,k) * OH(i,j,k) /17.0_DKIND + & + kdissH2O(i,j,k) * H2O(i,j,k)/18.0_DKIND + endif + enddo + endif endif @@ -4353,6 +4407,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , kdSiM, kdFeM, kdMg2SiO4, kdMgSiO3, kdFe3O4 & , kdAC, kdSiO2D, kdMgO, kdFeS, kdAl2O3 & , kdreforg, kdvolorg, kdH2Oice + & , idissHDI, kdissHDI, iionZ, kphCI, kphOI + & , idissZ, kdissCO, kdissOH, kdissH2O & ) c ------------------------------------------------------------------- @@ -4393,6 +4449,10 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! Radiation Fields R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn) + integer idissHDI, iionZ, idissZ + R_PREC kdissHDI(in,jn,kn), kphCI(in,jn,kn), kphOI(in,jn,kn), + & kdissCO(in,jn,kn), kdissOH(in,jn,kn), kdissH2O(in,jn,kn) + ! Rate values @@ -4645,6 +4705,19 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k24shield(i) if (iradtrans .eq. 1) acoef = acoef + kphHI(i,j,k) + if (iradtrans .eq. 1) then + if ((ispecies .gt. 2).and.(idissHDI .gt. 0)) then + scoef = scoef + & + kdissHDI(i,j,k) * HDI(i,j,k)/3.0_DKIND + endif + if ((imchem .eq. 1) .and. (itmask_metal(i))) then + if (idissZ .gt. 0) then + scoef = scoef + & + kdissOH (i,j,k) * OH(i,j,k) /17.0_DKIND + & + kdissH2O(i,j,k) * H2O(i,j,k)/18.0_DKIND + endif + endif + endif if (anydust) then if(itmask_metal(i)) then @@ -4792,6 +4865,15 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kphHeII(i,j,k) * HeIIp(i) / 4._DKIND if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 1) ) & scoef = scoef + kphHI(i,j,k) * HIp(i) + if (iradtrans .eq. 1) then + if ((imchem .eq. 1) .and. (itmask_metal(i))) then + if (iionZ .gt. 0) then + scoef = scoef + & + kphCI(i,j,k) * CI(i,j,k)/12.0_DKIND + & + kphOI(i,j,k) * OI(i,j,k)/16.0_DKIND + endif + endif + endif acoef = - (k1(i) *HI(i,j,k) - k2(i)*HII(i,j,k) & + k3(i) *HeI(i,j,k)/4._DKIND - @@ -4983,6 +5065,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k132(i) * de(i,j,k) & + k135(i) * HM(i,j,k) endif + if (iradtrans .eq. 1) then + if (idissHDI .gt. 0) then + scoef = scoef + & + 2._DKIND * kdissHDI(i,j,k) * HDI(i,j,k)/3.0_DKIND + endif + endif DIp(i) = ( scoef*dtit(i) + DI(i,j,k) ) / & ( 1._DKIND + acoef*dtit(i) ) @@ -5018,6 +5106,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & ) acoef = k53(i) * HII(i,j,k) & + k55(i) * HI(i,j,k) + if (iradtrans .eq. 1) then + if (idissHDI .gt. 0) then + acoef = acoef + & + kdissHDI(i,j,k) + endif + endif if (ispecies .gt. 3) then scoef = scoef + 3._DKIND * ( 0._DKIND & + k125(i) * HDII(i,j,k) * HI(i,j,k) / 3._DKIND @@ -5106,6 +5200,16 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kdAC (i) / CI(i,j,k) * 12._DKIND endif endif + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + acoef = acoef + & + kphCI(i,j,k) + endif + if (idissZ .gt. 0) then + scoef = scoef + 12._DKIND * + & kdissCO (i,j,k) * CO(i,j,k) /28.0_DKIND + endif + endif CIp(i) = ( scoef*dtit(i) + CI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5118,6 +5222,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz37(i) * OH(i,j,k) / 17._DKIND & + kz38(i) * O2(i,j,k) / 32._DKIND & + kz44(i) * de(i,j,k) + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + scoef = scoef + & + kphCI(i,j,k) * CI(i,j,k) + endif + endif CIIp(i) = ( scoef*dtit(i) + CII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5140,6 +5250,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kdvolorg (i) / CO(i,j,k) * 17._DKIND endif endif + if (iradtrans .eq. 1) then + if (idissZ .gt. 0) then + acoef = acoef + & + kdissCO (i,j,k) + endif + endif COp(i) = ( scoef*dtit(i) + CO(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5174,6 +5290,17 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz31(i) * OI(i,j,k) / 8._DKIND & + kz32(i) * CH(i,j,k) / 13._DKIND & + kz33(i) * OH(i,j,k) / 17._DKIND + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + acoef = acoef + & + kphOI(i,j,k) + endif + if (idissZ .gt. 0) then + scoef = scoef + 16._DKIND * + & ( kdissOH (i,j,k) * OH(i,j,k) /17.0_DKIND + & + kdissCO (i,j,k) * CO(i,j,k) /28.0_DKIND) + endif + endif OIp(i) = ( scoef*dtit(i) + OI(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5199,6 +5326,14 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz37(i) * CII(i,j,k) / 12._DKIND & + kz52(i) * SiI(i,j,k) / 28._DKIND & + kz54(i) * SiOI(i,j,k) / 44._DKIND + if (iradtrans .eq. 1) then + if (idissZ .gt. 0) then + acoef = acoef + & + kdissOH (i,j,k) + scoef = scoef + 17._DKIND * + & kdissH2O(i,j,k) * H2O(i,j,k)/18.0_DKIND + endif + endif OHp(i) = ( scoef*dtit(i) + OH(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5230,6 +5365,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kdH2Oice (i) / H2O(i,j,k) * 18._DKIND endif endif + if (iradtrans .eq. 1) then + if (idissZ .gt. 0) then + acoef = acoef + & + kdissH2O(i,j,k) + endif + endif H2Op(i) = ( scoef*dtit(i) + H2O(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) @@ -5359,6 +5500,12 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + kz39(i) * HI(i,j,k) & + kz40(i) * H2I(i,j,k) / 2._DKIND & + kz45(i) * de(i,j,k) + if (iradtrans .eq. 1) then + if (iionZ .gt. 0) then + scoef = scoef + & + kphOI(i,j,k) * OI(i,j,k) + endif + endif OIIp(i) = ( scoef*dtit(i) + OII(i,j,k) ) & / ( 1._DKIND + acoef*dtit(i) ) From 6a4f1a97161ba4001c00559ff30769f726887f6d Mon Sep 17 00:00:00 2001 From: genchiaki Date: Mon, 12 Apr 2021 11:04:23 +0900 Subject: [PATCH 024/151] correction --- src/clib/Make.mach.kiken | 100 ++++++++++++++++++++ src/clib/grackle_chemistry_data.h | 3 + src/clib/lookup_cool_rates0d.F | 5 +- src/clib/set_default_chemistry_parameters.c | 1 + src/clib/solve_chemistry.c | 3 +- src/clib/solve_rate_cool_g.F | 26 ++++- 6 files changed, 131 insertions(+), 7 deletions(-) create mode 100644 src/clib/Make.mach.kiken diff --git a/src/clib/Make.mach.kiken b/src/clib/Make.mach.kiken new file mode 100644 index 00000000..89295be4 --- /dev/null +++ b/src/clib/Make.mach.kiken @@ -0,0 +1,100 @@ +#======================================================================= +# +# FILE: Make.mach.kiken +# +# DESCRIPTION: Makefile settings for a machine running in BlueWater +# +# AUTHOR: Junwhan Choi +# +# DATE: 2014-07-26 +# +# This configuration using Cray compiler and BW HDF5 +# Note: BW requires static library. Also need to set "make shared-no" +#======================================================================= + +MACH_TEXT = YITP +MACH_VALID = 1 +MACH_FILE = Make.mach.kiken + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +LOCAL_PACKAGES = /home/uchu/gen.chiaki/usr/local/ +LOCAL_HDF5_INSTALL = /home/uchu/gen.chiaki/usr/local/ + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CC_NOMPI = icc # C compiler +MACH_CXX_NOMPI = icpc # C++ compiler +MACH_FC_NOMPI = ifort # Fortran 77 +MACH_F90_NOMPI = ifort # Fortran 90 +MACH_LD_NOMPI = icc # Linker + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_CPPFLAGS = -P -traditional +MACH_CFLAGS = +MACH_CXXFLAGS = +MACH_FFLAGS = +MACH_F90FLAGS = +MACH_LDFLAGS = + +#----------------------------------------------------------------------- +# Precision-related flags +#----------------------------------------------------------------------- + +MACH_FFLAGS_INTEGER_32 = +MACH_FFLAGS_INTEGER_64 = -s integer64 +MACH_FFLAGS_REAL_32 = -s real32 -s default64 +MACH_FFLAGS_REAL_64 = -s real64 -s default64 + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = -Wall -g +MACH_OPT_DEBUG = -g +MACH_OPT_HIGH = -O2 +MACH_OPT_AGGRESSIVE = -O3 -g + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes +#LOCAL_INCLUDES_HDF5 = -I$(HDF5_INCLUDE_OPTS) + +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries +#LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries +#LOCAL_LIBS_HDF5 = -lhdf5 +LOCAL_LIBS_MACH = + + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +#MACH_INSTALL_PREFIX = $(HOME)/local +MACH_INSTALL_PREFIX = $(LOCAL_PACKAGES) +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = + +MACH_LIBTOOL = /usr/bin/libtool diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index a781ac16..d01a402a 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -168,6 +168,9 @@ typedef struct int radiative_transfer_metal_ion; int radiative_transfer_metal_diss; + /* flag to H2 self-shielding in hydro code */ + int radiative_transfer_use_H2_shielding; + /* flag for approximiate self-shielding as well as spectrum averaged photo heating and photo ionization shielding factors */ diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 7b2b8c27..0664bd52 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -125,7 +125,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , gasgr2a, gamma_isrf2a & , imp_eng & , idissHDI, kdissHDI, iionZ, kphCI, kphOI - & , idissZ, kdissCO, kdissOH, kdissH2O + & , idissZ, kdissCO, kdissOH, kdissH2O, iuseH2shield & ) c ------------------------------------------------------------------- @@ -170,6 +170,7 @@ subroutine lookup_cool_rates0d(output, dtit, integer idissHDI, iionZ, idissZ R_PREC kdissHDI, kphCI, kphOI, & kdissCO, kdissOH, kdissH2O + integer iuseH2shield ! H2 self-shielding length-scale field @@ -711,7 +712,7 @@ subroutine lookup_cool_rates0d(output, dtit, & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 - & , treforg, tvolorg, tH2Oice + & , treforg, tvolorg, tH2Oice, iuseH2shield & ) ! Compute dedot and HIdot, the rates of change of de and HI diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index d5c4d697..0965955d 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -124,6 +124,7 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.radiative_transfer_HDI_diss = 1; my_chemistry.radiative_transfer_metal_ion = 1; my_chemistry.radiative_transfer_metal_diss = 1; + my_chemistry.radiative_transfer_use_H2_shielding = 0; /* approximate self-shielding */ my_chemistry.self_shielding_method = 0; diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 5c131592..3f0cc89f 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -158,7 +158,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra , int *idissHDI, gr_float *kdissHDI, int *iionZ, gr_float *kphCI, gr_float *kphOI - , int *idissZ, gr_float *kdissCO, gr_float *kdissOH, gr_float *kdissH2O + , int *idissZ, gr_float *kdissCO, gr_float *kdissOH, gr_float *kdissH2O, int *iuseH2shield ); int local_solve_chemistry(chemistry_data *my_chemistry, @@ -712,6 +712,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_fields->RT_CO_dissociation_rate , my_fields->RT_OH_dissociation_rate , my_fields->RT_H2O_dissociation_rate + ,&my_chemistry->radiative_transfer_use_H2_shielding ); return SUCCESS; diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 36bdb1e8..4f0b684d 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -124,7 +124,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice & , h2dustSa, h2dustCa, gasgr2a, gamma_isrf2a, grogra & , idissHDI, kdissHDI, iionZ, kphCI, kphOI - & , idissZ, kdissCO, kdissOH, kdissH2O + & , idissZ, kdissCO, kdissOH, kdissH2O, iuseH2shield & ) ! @@ -290,6 +290,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer idissHDI, iionZ, idissZ R_PREC kdissHDI(in,jn,kn), kphCI(in,jn,kn), kphOI(in,jn,kn), & kdissCO(in,jn,kn), kdissOH(in,jn,kn), kdissH2O(in,jn,kn) + integer iuseH2shield ! H2 self-shielding length-scale field @@ -1004,7 +1005,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 - & , treforg, tvolorg, tH2Oice + & , treforg, tvolorg, tH2Oice, iuseH2shield & ) ! Compute dedot and HIdot, the rates of change of de and HI @@ -1699,6 +1700,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , imp_eng(i) & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) + & , iuseH2shield & ) do jsp = 1, nsp @@ -1835,6 +1837,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , imp_eng(i) & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) + & , iuseH2shield & ) do isp = 1, nsp @@ -2710,7 +2713,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , kdAl2O3, kdreforg, kdvolorg, kdH2Oice & , tSiM, tFeM, tMg2SiO4, tMgSiO3, tFe3O4 & , tAC, tSiO2D, tMgO, tFeS, tAl2O3 - & , treforg, tvolorg, tH2Oice + & , treforg, tvolorg, tH2Oice, iuseH2shield & ) ! ------------------------------------------------------------------- @@ -2795,6 +2798,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Radiation fields R_PREC kdissH2I(in,jn,kn) + integer iuseH2shield ! H2 self-shielding length-scale field @@ -3694,13 +3698,17 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! if (ispecies .gt. 1) then - if (iradtrans == 0) then +! If radiative transfer for LW photons have been already solved in +! your hydro code, add kdissH2I later + if (iradtrans == 0 .or. iuseH2shield == 1) then +C write(*,*) 'kdissH2I not included' do i = is+1, ie+1 if (itmask(i)) then k31shield(i) = k31 endif enddo else +C write(*,*) 'kdissH2I included' do i = is+1, ie+1 if (itmask(i)) then k31shield(i) = k31 + kdissH2I(i,j,k) @@ -3758,7 +3766,17 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif +! If radiative transfer for LW photons have been already solved in +! your hydro code, add kdissH2I here + if (iradtrans == 1 .and. iuseH2shield == 1) then +C write(*,*) 'kdissH2I included' + do i = is+1, ie+1 + if (itmask(i)) then + k31shield(i) = k31shield(i) + kdissH2I(i,j,k) + endif + enddo endif + endif ! ispecies .gt. 1 if (iradshield > 0) then ! Compute shielding factors From 7faef623d685f50d189dca02dc0e16b68d9f0d5b Mon Sep 17 00:00:00 2001 From: Ewan Jones Date: Thu, 22 Sep 2022 21:54:10 +0100 Subject: [PATCH 025/151] Merged genchiaki's pull request into master. Not yet compiled or tested. --- grackle_data_files | 2 +- src/clib/auto_get_version.c | 20 ++ src/clib/grackle_chemistry_data.h | 6 + src/clib/initialize_rates.c | 90 ++++++++ src/clib/rate_functions.c | 225 ++++++++++++++++---- src/clib/set_default_chemistry_parameters.c | 6 + 6 files changed, 302 insertions(+), 47 deletions(-) create mode 100644 src/clib/auto_get_version.c diff --git a/grackle_data_files b/grackle_data_files index 83c2929b..31ec9d72 160000 --- a/grackle_data_files +++ b/grackle_data_files @@ -1 +1 @@ -Subproject commit 83c2929b719d30d3269b36af35e3ef5c59c46a76 +Subproject commit 31ec9d72b8c6dfee76b7dd79b0b3581241278e6e diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c new file mode 100644 index 00000000..1a465f0b --- /dev/null +++ b/src/clib/auto_get_version.c @@ -0,0 +1,20 @@ +#include +#include "grackle_types.h" + +// the following macros are auto-generated: +#define AUTO_VERSION "3.2.dev2" +#define AUTO_BRANCH "genchiaki_merge" +#define AUTO_REVISION "59896351023cba224cba00d2f8c40d46d9add860" + +// test that ensures that all macros were correctly defined: +#if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) +#error "Something went wrong while auto-generating macros" +#endif + +grackle_version get_grackle_version(void) { + grackle_version out; + out.version = AUTO_VERSION; + out.branch = AUTO_BRANCH; + out.revision = AUTO_REVISION; + return out; +} diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 6af33c7e..fb9b9b6c 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -200,6 +200,12 @@ typedef struct int recombination_cooling_rates; //Recombination cooling int bremsstrahlung_cooling_rates; //Bremsstrahlung cooling + /* flags for alternative rate calculations */ + int use_palla_salpeter_stahler_1983; //Alternative k13dd calculation scheme + int use_stancil_lepp_dalgarno_1998; //Alternative calculation scheme for k50-k56 + int use_omukai_gas_grain; //Alternative calculation scheme for gas_grain + int use_uniform_grain_dist_gamma_isrf; //Alternative calculation scheme for gamma_isrf + /* number of OpenMP threads, if supported */ # ifdef _OPENMP int omp_nthreads; diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 98456785..779a0d4b 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -470,3 +470,93 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra //End of function definition. return SUCCESS; } + +/* GENCHIAKI ADDITIONAL RATES + my_rates->k125 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k129 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k130 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k131 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k132 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k133 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k134 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k135 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k136 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k137 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k148 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k149 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k150 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k151 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k152 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k153 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->kz15 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz16 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz17 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz18 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz19 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz20 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz21 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz22 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz23 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz24 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz25 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz26 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz27 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz28 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz29 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz30 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz31 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz32 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz33 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz34 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz35 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz36 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz37 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz38 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz39 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz40 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz41 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz42 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz43 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz44 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz45 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz46 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz47 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz48 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz49 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz50 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz51 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz52 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz53 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz54 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->cieY06 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->h2dust = malloc(my_chemistry->NumberOfTemperatureBins * + my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); + my_rates->n_cr_n = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->n_cr_d1 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->n_cr_d2 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->h2dustS = malloc(my_chemistry->NumberOfTemperatureBins * + my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); + my_rates->h2dustC = malloc(my_chemistry->NumberOfTemperatureBins * + my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); + my_rates->grogr = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->k24 = 0; + my_rates->k25 = 0; + my_rates->k26 = 0; + my_rates->k27 = 0; + my_rates->k28 = 0; + my_rates->k29 = 0; + my_rates->k30 = 0; + my_rates->k31 = 0; + my_rates->piHI = 0; + my_rates->piHeII = 0; + my_rates->piHeI = 0; + my_rates->crsHI = 0; + my_rates->crsHeI = 0; + my_rates->crsHeII = 0; + my_rates->comp_xray = 0; + my_rates->temp_xray = 0; +/* \ No newline at end of file diff --git a/src/clib/rate_functions.c b/src/clib/rate_functions.c index 3ae09aa3..93e114cb 100644 --- a/src/clib/rate_functions.c +++ b/src/clib/rate_functions.c @@ -437,6 +437,15 @@ void _k13dd_rate(double T, int idt, double units, double *k13dd_results, chemist k13dd_results[4 + idt*7] = f5; k13dd_results[5 + idt*7] = f6; k13dd_results[6 + idt*7] = f7; + + //* Modify some of the rates if alternative scheme selected + if (my_chemistry->three_body_rate){ + k13dd_results[idt*7] = log10(1.12e-10 * exp(-7.035e4 / T) / units); + k13dd_results[1 + idt*7] = log10(6.5e-7 / sqrt(T) * exp(-5.2e4 / T) * + (1. - exp(-6.3e3 / T)) / units); + k13dd_results[2 + idt*7] = pow(1.0e1, (4.0 - 0.416 * log10(T / 1.0e4) - + 0.327 * pow(log10(T / 1.0e4),2))); + } } //Calculation of k13dd. k13dd_results is a pointer to an array of length 14 * sizeof(double). @@ -601,80 +610,108 @@ double k23_rate(double T, double units, chemistry_data *my_chemistry) //Calculation of k50 (HII + DI --> HI + DII) double k50_rate(double T, double units, chemistry_data *my_chemistry) { - //Fit taken from Savin (2002) which is valid for T < 2e5 K. - //We extrapolate for higher temperatures. - if (T <= 2.0e5) { - return (2.0e-10 * pow(T, 0.402) * exp(-3.71e1/T) - - 3.31e-17 * pow(T, 1.48)) / units; + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 1.0e-9 * exp(-41.0 / T) / units; } else { - return 2.5e-8 * pow(T/2.0e5, 0.402) / units; + //Fit taken from Savin (2002) which is valid for T < 2e5 K. + //We extrapolate for higher temperatures. + if (T <= 2.0e5) { + return (2.0e-10 * pow(T, 0.402) * exp(-3.71e1/T) + - 3.31e-17 * pow(T, 1.48)) / units; + } else { + return 2.5e-8 * pow(T/2.0e5, 0.402) / units; + } } } //Calculation of k51 (HI + DII --> HII + DI) double k51_rate(double T, double units, chemistry_data *my_chemistry) -{ - // Fit taken from Savin (2002) which is valid for T < 2e5 K. - return (2.06e-10 * pow(T, 0.396) * exp(-3.30e1/T) - + 2.03e-9 * pow(T, -0.332)) / units; +{ + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 1.0e-9 / units; + } else { + // Fit taken from Savin (2002) which is valid for T < 2e5 K. + return (2.06e-10 * pow(T, 0.396) * exp(-3.30e1/T) + + 2.03e-9 * pow(T, -0.332)) / units; + } } //Calculation of k52 (H2I + DII --> HDI + HII) double k52_rate(double T, double units, chemistry_data *my_chemistry) { - // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). - // If T > 1e4 K use fixed value for k52 to avoid numerical issues with fitting function. - // In this limit this reaction is not expected to be important anyway. - if (T <= 1e4) { - return 1.0e-9 * (0.417 + 0.846 * log10(T) - 0.137 * pow(log10(T), 2)) / units; + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 2.1e-9 / units; } else { - return 1.609e-9 / units; - } + // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). + // If T > 1e4 K use fixed value for k52 to avoid numerical issues with fitting function. + // In this limit this reaction is not expected to be important anyway. + if (T <= 1e4) { + return 1.0e-9 * (0.417 + 0.846 * log10(T) - 0.137 * pow(log10(T), 2)) / units; + } else { + return 1.609e-9 / units; + } + } } //Calculation of k53 (HDI + HII --> H2I + DII) double k53_rate(double T, double units, chemistry_data *my_chemistry) { - // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). - return 1.1e-9 * exp(-4.88e2/T) / units; + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 1.0e-9 * exp(-464.0 / T) / units; + } else { + // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). + return 1.1e-9 * exp(-4.88e2/T) / units; + } } //Calculation of k54 (H2I + DI --> HDI + HI) double k54_rate(double T, double units, chemistry_data *my_chemistry) { - // Fit from Clark et al (2011), which is based on data in Mielke et al (2003). - if (T <= 2.0e3) { - return pow(1.0e1, (-5.64737e1 + 5.88886 * log10(T) - + 7.19692 * pow(log10(T), 2) - + 2.25069 * pow(log10(T), 3) - - 2.16903 * pow(log10(T), 4) - + 3.17887e-1 * pow(log10(T), 5))); + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 7.5e-11 * exp(-3820.0 / T) / units; } else { - return 3.17e-10 * exp(-5.207e3 / T); + // Fit from Clark et al (2011), which is based on data in Mielke et al (2003). + if (T <= 2.0e3) { + return pow(1.0e1, (-5.64737e1 + 5.88886 * log10(T) + + 7.19692 * pow(log10(T), 2) + + 2.25069 * pow(log10(T), 3) + - 2.16903 * pow(log10(T), 4) + + 3.17887e-1 * pow(log10(T), 5))); + } else { + return 3.17e-10 * exp(-5.207e3 / T); + } } } //Calculation of k55 (HDI + HI --> H2I + DI) double k55_rate(double T, double units, chemistry_data *my_chemistry) { - // Fit from Galli & Palla (2002), which is based on Shavitt (1959). - // Fit has been modified at low temperature to avoid creating an - // anomalously large rate coefficient -- as suggested by Ripamonti (2007) - // and McGreer & Bryan (2008). - if (T <= 2.0e2) { - return 1.08e-22 / units; + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 7.5e-11 * exp(-4240.0 / T) / units; } else { - return 5.25e-11 * exp(-4.43e3/T + 1.739e5/pow(T, 2)) / units; + // Fit from Galli & Palla (2002), which is based on Shavitt (1959). + // Fit has been modified at low temperature to avoid creating an + // anomalously large rate coefficient -- as suggested by Ripamonti (2007) + // and McGreer & Bryan (2008). + if (T <= 2.0e2) { + return 1.08e-22 / units; + } else { + return 5.25e-11 * exp(-4.43e3/T + 1.739e5/pow(T, 2)) / units; + } } } //Calculation of k56 (DI + HM --> HDI + e) double k56_rate(double T, double units, chemistry_data *my_chemistry) { - // This is the same as DM + HI --> HDI + e - // Measurements from Miller et al (2012) suggest there is no significant isotope effect - // for this reaction. - return k8_rate(T, units, my_chemistry); + if (my_chemistry->use_stancil_lepp_dalgarno_1998){ + return 1.5e-9 * pow(T / 3.0e2, -0.1) / units; + } else { + // This is the same as DM + HI --> HDI + e + // Measurements from Miller et al (2012) suggest there is no significant isotope effect + // for this reaction. + return k8_rate(T, units, my_chemistry); + } } //Calculation of k57 (HI + HI --> HII + HI + e) @@ -1287,15 +1324,45 @@ double cieco_rate(double T, double units, chemistry_data *my_chemistry) //Calculation of gas_grain. double gasGrain_rate(double T, double units, chemistry_data *my_chemistry) { - //Calculate energy transfer from gas to dust grains (Equation 2.15, Hollenbach & McKee, 1989). - //Normalize to the HM89 dust-to-gas ratio. + double grain_coef; double fgr = 0.009387; - double grainCoeff = 1.2e-31 * pow(1.0e3, -0.5) / fgr; + if (my_chemistry->use_omukai_gas_grain){ + /* + The rate depends on mass fraction and size distributino of grains. + The heat transfer rate (Hollenbach & McKee 1989) is for MRN size + distribution from 0.01 um to 0.25 um. + The ISRF heating rate (Krumholz 2014) used here is for a uniform + grain size distribution (a = 0.17 um), and optical depth (Omukai 2000) + is for a MRN-like broken power-law. + GC racalculate these rates for Omukai's dust model. + */ + grain_coef = 2.57033e-32 * pow(1.033,-0.5) / fgr; + double f_vel = 0.5 / sqrt(2.0) + 0.0833333 / sqrt(4.0); + // Hollenbach & McKee (1989) considered the contribution of other species + // than protons and charged grains, but we now consider only H2 and He + // and neglect charged grains (Schneidef et al. 2006). + return grain_coef * f_vel * pow(T, 0.5) / units; + } else { + //Calculate energy transfer from gas to dust grains (Equation 2.15, Hollenbach & McKee, 1989). + //Normalize to the HM89 dust-to-gas ratio. + grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; + + return grain_coef * pow(T, 0.5) * (1.0 - 0.8 * exp(-75.0 / T)) / units; + } +} + +//Calculation of gas_grain2. +double gasGrain2_rate(double T, double units, chemistry_data *my_chemistry) +{ + //Variables. + double f_vel = 0.5 / sqrt(2.0) + 0.0833333 / sqrt(4.0); + double vH_avg = sqrt(kboltz * T / 2.0 / pi / mh); - return grainCoeff * pow(T, 0.5) * - ( 1.0 - 0.8 * exp(-75.0 / T) ) / units; + return f_vel * 4.0 * vH_avg * 2.0 * kboltz * mh / units; + //Later multiplied by sigma_gr / mass_gr for arbitrary size distribution. } + //Calculation of regr. double regr_rate(double T, double units, chemistry_data *my_chemistry) { @@ -1330,10 +1397,76 @@ double gamma_isrf_rate(double units, chemistry_data *my_chemistry) //Parameter definition. double fgr = 0.009387; - //(Equation B15, Krumholz, 2014) - //Don't normalize by coolunit since tdust calculation is done in CGS. - return 3.9e-24 / mh / fgr; + if (my_chemistry->use_uniform_grain_dist_gamma_isrf){ + //For uniform grain size (Goldsmith 2001; Krumholz 2014) + return 8.60892e-24 / (2.0 * mh) / fgr; + //F_isrf sigma_gr / mass_gr + //For MRN-like broken power low size distribution (Omukai 2000) + //The factor 2 to cancel out the molecular mass of H2. + } else { + //(Equation B15, Krumholz, 2014) + //Don't normalize by coolunit since tdust calculation is done in CGS. + return 3.9e-24 / mh / fgr; + } + +} + +//Calculation of gamma_isrf2. +double gamma_isrf2_rate(double units, chemistry_data *my_chemistry) +{ + return 5.3e-3; + //MW interstellar radiation field (Goldsmith 2001) + //Later multiplied by total grain cross-section per unit dust mass + //for arbitrary size distribution +} + +//Calculation of grain growth rate. +double grain_growth_rate(double T, double units, chemistry_data *my_chemistry) +{ + double vH_avg = sqrt( kboltz * T / 2.0 / pi / mh); + return 4.0 * vH_avg * mh / units; + // Factor of 4 because gas-phase molecules are accreted + // onto the entire surface area of grains. } +//Calculation of H2 formation rate on Sa grain surfaces. (Cazaux & Tielens 2002) +double h2dust_Sa_rate(double T, double T_dust, double units, chemistry_data *my_chemistry) +{ + // Constants. + double E_HC_Silicate = 200.0, E_HP_Silicate = 650.0, E_S_Silicate = 3.0e4; + + // Sticking probability. + double S_H = pow(1.0 + 0.4*pow((T + T_dust)/100.0, 0.5) + 0.2 * (T/100.0) + + 0.08*pow(T/100.0,2.0), -1.0); + + // Calculate variables. + double bHP_aPC = 1.0/4.0 * pow(1.0 + sqrt((E_HC_Silicate - E_S_Silicate) / + (E_HP_Silicate - E_S_Silicate)), 2.0) * exp(-E_S_Silicate / T_dust); + double epsilon_H2 = pow(1.0 + bHP_aPC, -1.0); + double vH_avg = sqrt( kboltz * T / 2.0 / pi / mh); + return 0.5 * 4.0 * vH_avg * S_H * epsilon_H2 * mh / units; + // Factor of 4 because gas-phase molecules are accreted + // onto the entire surface area of grains. +} +//Calculation of H2 formation rate on Ca grain surfaces. (Cazaux & Tielens 2002) +double h2dust_Ca_rate(double T, double T_dust, double units, chemistry_data *my_chemistry) +{ + // Constants. + double E_HC_AmCarbon = 250.0, E_HP_AmCarbon = 800.0, E_S_AmCarbon = 3.0e4; + + // Sticking probability. + double S_H = pow(1.0 + 0.4*pow((T + T_dust)/100.0, 0.5) + 0.2 * (T/100.0) + + 0.08*pow(T/100.0,2.0), -1.0); + + // Calculate variables. + double bHP_aPC = 1.0/4.0 * pow(1.0 + sqrt((E_HC_AmCarbon - E_S_AmCarbon) / + (E_HP_AmCarbon - E_S_AmCarbon)), 2.0) * exp(-E_S_AmCarbon / T_dust); + double epsilon_H2 = pow(1.0 + bHP_aPC, -1.0); + double vH_avg = sqrt( kboltz * T / 2.0 / pi / mh); + + return 0.5 * 4.0 * vH_avg * S_H * epsilon_H2 * mh / units; + // Factor of 4 because gas-phase molecules are accreted + // onto the entire surface area of grains. +} diff --git a/src/clib/set_default_chemistry_parameters.c b/src/clib/set_default_chemistry_parameters.c index 10286010..52c9c257 100644 --- a/src/clib/set_default_chemistry_parameters.c +++ b/src/clib/set_default_chemistry_parameters.c @@ -145,6 +145,12 @@ chemistry_data _set_default_chemistry_parameters(void) my_chemistry.self_shielding_method = 0; my_chemistry.H2_self_shielding = 0; + /* alternative k13dd calculation scheme */ + my_chemistry.use_palla_salpeter_stahler_1983 = 0; + my_chemistry.use_stancil_lepp_dalgarno_1998 = 0; + my_chemistry.use_omukai_gas_grain = 0; + my_chemistry.use_uniform_grain_dist_gamma_isrf = 0; + //number of OpenMP threads # ifdef _OPENMP my_chemistry.omp_nthreads = omp_get_max_threads(); // maximum allowed number From ea06a256168080a1aa45cf4c0e801cf9e3aebc45 Mon Sep 17 00:00:00 2001 From: Ewan Jones Date: Sun, 2 Oct 2022 21:22:24 +0100 Subject: [PATCH 026/151] Added rates moved from calc_rates_g.F to rate_functions.c (in last commit) to initialize_rates.c --- src/clib/grackle_chemistry_data.h | 2 +- src/clib/grackle_rate_functions.h | 5 ++ src/clib/initialize_rates.c | 81 ++++++++++++++++++++++++++++++- src/clib/rate_functions.c | 8 +-- 4 files changed, 89 insertions(+), 7 deletions(-) diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index fb9b9b6c..8c1c9e57 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -406,7 +406,7 @@ typedef struct double *h2dustC; /* Grain growth rate */ - double *grogr; + double *grain_growth; /* Chemical heating from H2 formation. */ /* numerator and denominator of Eq 23 of Omukai ea. 2000. */ diff --git a/src/clib/grackle_rate_functions.h b/src/clib/grackle_rate_functions.h index 6b4bcc40..30d84e01 100644 --- a/src/clib/grackle_rate_functions.h +++ b/src/clib/grackle_rate_functions.h @@ -41,6 +41,8 @@ double k57_rate(double T, double units, chemistry_data *my_chemistry); double k58_rate(double T, double units, chemistry_data *my_chemistry); double h2dust_rate(double T, double T_dust, double units, chemistry_data *my_chemistry); +double h2dust_C_rate(double T, double T_dust, double units, chemistry_data *my_chemistry); +double h2dust_S_rate(double T, double T_dust, double units, chemistry_data *my_chemistry); double n_cr_n_rate(double T, double units, chemistry_data *my_chemistry); double n_cr_d1_rate(double T, double units, chemistry_data *my_chemistry); @@ -83,10 +85,13 @@ double cie_thin_cooling_rate(double T); double cieco_rate(double T, double units, chemistry_data *my_chemistry); double gasGrain_rate(double T, double units, chemistry_data *my_chemistry); +double gasGrain2_rate(double T, double units, chemistry_data *my_chemistry); double regr_rate(double T, double units, chemistry_data *my_chemistry); +double grain_growth_rate(double T, double units, chemistry_data *my_chemistry); double comp_rate(double units, chemistry_data *my_chemistry); double gammah_rate(double units, chemistry_data *my_chemistry); double gamma_isrf_rate(double units, chemistry_data *my_chemistry); +double gammah_isrf2_rate(double units, chemistry_data *my_chemistry); #endif \ No newline at end of file diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 779a0d4b..2074c368 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -178,7 +178,7 @@ int add_k13dd_reaction_rate(double **rate_ptr, double units, chemistry_data *my_ return SUCCESS; } -//Define a functin which will calculate h2dust rates. +//Define a function which will calculate h2dust rates. int add_h2dust_reaction_rate(double **rate_ptr, double units, chemistry_data *my_chemistry) { //Allocate memory for h2dust. @@ -209,6 +209,68 @@ int add_h2dust_reaction_rate(double **rate_ptr, double units, chemistry_data *my } } +// Define a function which will calculate h2dust_C rates. +int add_h2dust_C_reaction_rate(double **rate_ptr, double units, chemistry_data *my_chemistry) +{ + //Allocate memory for h2dust. + *rate_ptr = malloc(my_chemistry->NumberOfTemperatureBins * my_chemistry->NumberOfDustTemperatureBins + * sizeof(double)); + + //Calculate temperature spacing. + double T, logT, logT_start, d_logT, T_dust, logT_dust, logT_start_dust, d_logT_dust; + logT_spacing(&logT_start, &d_logT, my_chemistry); + logT_spacing_dust(&logT_start_dust, &d_logT_dust, my_chemistry); + + //Calculate h2dust. + for (int i = 0; i < my_chemistry->NumberOfTemperatureBins; i++) + { + //Calculate bin temperature. + logT = logT_start + i*d_logT; + T = exp(logT); + + for (int j = 0; j < my_chemistry->NumberOfDustTemperatureBins; j++) + { + //Calculate dust bin temperature. + logT_dust = logT_start_dust + j*d_logT_dust; + T_dust = exp(logT_dust); + + //Calculate rate and store. + (*rate_ptr)[i + my_chemistry->NumberOfTemperatureBins*j] = h2dust_C_rate(T, T_dust, units, my_chemistry); + } + } +} + +// Define a function which will calculate h2dust_S rates. +int add_h2dust_S_reaction_rate(double **rate_ptr, double units, chemistry_data *my_chemistry) +{ + //Allocate memory for h2dust. + *rate_ptr = malloc(my_chemistry->NumberOfTemperatureBins * my_chemistry->NumberOfDustTemperatureBins + * sizeof(double)); + + //Calculate temperature spacing. + double T, logT, logT_start, d_logT, T_dust, logT_dust, logT_start_dust, d_logT_dust; + logT_spacing(&logT_start, &d_logT, my_chemistry); + logT_spacing_dust(&logT_start_dust, &d_logT_dust, my_chemistry); + + //Calculate h2dust. + for (int i = 0; i < my_chemistry->NumberOfTemperatureBins; i++) + { + //Calculate bin temperature. + logT = logT_start + i*d_logT; + T = exp(logT); + + for (int j = 0; j < my_chemistry->NumberOfDustTemperatureBins; j++) + { + //Calculate dust bin temperature. + logT_dust = logT_start_dust + j*d_logT_dust; + T_dust = exp(logT_dust); + + //Calculate rate and store. + (*rate_ptr)[i + my_chemistry->NumberOfTemperatureBins*j] = h2dust_S_rate(T, T_dust, units, my_chemistry); + } + } +} + //Definition of the initialise_rates function. int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, double co_length_unit, double co_density_unit) @@ -466,7 +528,22 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra //(Equation B15, Krumholz, 2014) add_scalar_reaction_rate(&my_rates->gamma_isrf, gamma_isrf_rate, coolingUnits, my_chemistry); - + //* This handles all primordial_chemistry == 4 rates + if (my_chemistry->primordial_chemistry >= 4){ + //H2 formation on dust grains with C and S compositions + add_h2dust_C_reaction_rate(&my_rates->h2dustC, coolingUnits, my_chemistry); + add_h2dust_S_reaction_rate(&my_rates->h2dustS, coolingUnits, my_chemistry); + + //Heating of dust by interstellar radiation field, with an arbitrary grain size distribution + add_scalar_reaction_rate(&my_rates->gamma_isrf2, coolingUnits, my_chemistry); + + //Gas-grain energy transfer, with an arbitrary grain size distribution + add_reaction_rate(&my_rates->gas_grain2, coolingUnits, my_chemistry); + + //Grain growth rate + add_reaction_rate(&my_rates->grain_growth, coolingUnits, my_chemistry); + } + //End of function definition. return SUCCESS; } diff --git a/src/clib/rate_functions.c b/src/clib/rate_functions.c index 93e114cb..7d1c288e 100644 --- a/src/clib/rate_functions.c +++ b/src/clib/rate_functions.c @@ -1429,8 +1429,8 @@ double grain_growth_rate(double T, double units, chemistry_data *my_chemistry) // onto the entire surface area of grains. } -//Calculation of H2 formation rate on Sa grain surfaces. (Cazaux & Tielens 2002) -double h2dust_Sa_rate(double T, double T_dust, double units, chemistry_data *my_chemistry) +//Calculation of H2 formation rate on S grain surfaces. (Cazaux & Tielens 2002) +double h2dust_S_rate(double T, double T_dust, double units, chemistry_data *my_chemistry) { // Constants. double E_HC_Silicate = 200.0, E_HP_Silicate = 650.0, E_S_Silicate = 3.0e4; @@ -1450,8 +1450,8 @@ double h2dust_Sa_rate(double T, double T_dust, double units, chemistry_data *my_ // onto the entire surface area of grains. } -//Calculation of H2 formation rate on Ca grain surfaces. (Cazaux & Tielens 2002) -double h2dust_Ca_rate(double T, double T_dust, double units, chemistry_data *my_chemistry) +//Calculation of H2 formation rate on C grain surfaces. (Cazaux & Tielens 2002) +double h2dust_C_rate(double T, double T_dust, double units, chemistry_data *my_chemistry) { // Constants. double E_HC_AmCarbon = 250.0, E_HP_AmCarbon = 800.0, E_S_AmCarbon = 3.0e4; From 56f04eb7612d365b62e5ea20eeb737f8cb405cfc Mon Sep 17 00:00:00 2001 From: Ewan Jones Date: Thu, 10 Nov 2022 11:28:18 +0000 Subject: [PATCH 027/151] Began pygrackle update for merge --- src/clib/Make.config.objects | 4 +- src/clib/calc_tdust_3d_g.F | 13 +- src/clib/initialize_chemistry_data.c | 2 +- src/clib/initialize_rates.c | 17 +- src/clib/solve_chemistry.c | 2 +- src/python/pygrackle/grackle_defs.pxd | 284 ++++++++++++++++++++++- src/python/pygrackle/grackle_wrapper.pyx | 58 ++++- 7 files changed, 349 insertions(+), 31 deletions(-) diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index 9efb0cac..c84d4ed9 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -22,8 +22,6 @@ OBJS_CONFIG_LIB = \ calculate_temperature.lo \ calc_temp1d_cloudy_g.lo \ calc_temp_cloudy_g.lo \ - calc_tdust_1d_g.lo \ - calc_tdust_3d_g.lo \ cool1d_cloudy_g.lo \ cool1d_cloudy_old_tables_g.lo \ cool1d_multi_g.lo \ @@ -56,4 +54,4 @@ OBJS_CONFIG_LIB = \ calc_grain_size_increment_1d.lo \ rate_functions.lo \ initialize_rates.lo \ - gaussj_g.lo + gaussj_g.lo \ No newline at end of file diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index b2a9f98d..9c8cf055 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -204,7 +204,18 @@ subroutine calc_tdust_3d_g( R_PREC t1(in), t2(in), logtem(in), tdef(in), & tgas(in), tdust(in), nh(in), gasgr(in), & myisrf(in) - + +! Additional slice locals + R_PREC brem(in), ceHeI(in), ceHeII(in), ceHI(in), + & cieco(in), ciHeI(in), ciHeII(in), ciHeIS(in), + & ciHI(in), comp1(in), comp2(in), edot(in), + & energy(in), gammaha_eff(in), gasgr_tdust(in), + & gphdl(in), gpldl(in), h2k01(in), hdlow(in), + & hdlte(in), hyd01k(in), mmw(in), myde(in), + & mynh(in), p2d(in), regr(in), reHeII1(in), + & reHeIII(in), reHII(in), rhoH(in), reHeII(in), + & reHeII2(in), roth(in), rotl(in), tgasold(in), + & vibh(in) ! Iteration mask for multi_cool logical itmask(in) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 17d41a51..301e64e0 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -458,7 +458,7 @@ int _free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->n_cr_d2); GRACKLE_FREE(my_rates->h2dustS); GRACKLE_FREE(my_rates->h2dustC); - GRACKLE_FREE(my_rates->grogr); + GRACKLE_FREE(my_rates->grain_growth); } diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 2074c368..62b51769 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -535,13 +535,13 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra add_h2dust_S_reaction_rate(&my_rates->h2dustS, coolingUnits, my_chemistry); //Heating of dust by interstellar radiation field, with an arbitrary grain size distribution - add_scalar_reaction_rate(&my_rates->gamma_isrf2, coolingUnits, my_chemistry); + add_scalar_reaction_rate(&my_rates->gamma_isrf2, gammah_isrf2_rate, coolingUnits, my_chemistry); //Gas-grain energy transfer, with an arbitrary grain size distribution - add_reaction_rate(&my_rates->gas_grain2, coolingUnits, my_chemistry); + add_reaction_rate(&my_rates->gas_grain2, gasGrain2_rate, coolingUnits, my_chemistry); //Grain growth rate - add_reaction_rate(&my_rates->grain_growth, coolingUnits, my_chemistry); + add_reaction_rate(&my_rates->grain_growth, grain_growth_rate, coolingUnits, my_chemistry); } //End of function definition. @@ -609,17 +609,10 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra my_rates->cieY06 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->h2dust = malloc(my_chemistry->NumberOfTemperatureBins * - my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); my_rates->n_cr_n = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->n_cr_d1 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); my_rates->n_cr_d2 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->h2dustS = malloc(my_chemistry->NumberOfTemperatureBins * - my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); - my_rates->h2dustC = malloc(my_chemistry->NumberOfTemperatureBins * - my_chemistry->NumberOfDustTemperatureBins * sizeof(double)); - my_rates->grogr = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - + my_rates->k24 = 0; my_rates->k25 = 0; my_rates->k26 = 0; @@ -636,4 +629,4 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra my_rates->crsHeII = 0; my_rates->comp_xray = 0; my_rates->temp_xray = 0; -/* \ No newline at end of file +*/ \ No newline at end of file diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 3f0cc89f..f409059f 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -702,7 +702,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->h2dustC , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 - , my_rates->grogr + , my_rates->grain_growth ,&my_chemistry->radiative_transfer_HDI_diss , my_fields->RT_HDI_dissociation_rate ,&my_chemistry->radiative_transfer_metal_ion diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index f8b9b2f7..c3fbd3dc 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -5,38 +5,103 @@ cdef extern from "grackle_types.h": cdef extern from "grackle_chemistry_data.h": ctypedef struct c_chemistry_data "chemistry_data": int use_grackle + int with_radiative_cooling + int primordial_chemistry + int dust_chemistry + int metal_cooling + int UVbackground + char *grackle_data_file + int cmb_temperature_floor + double Gamma + int h2_on_dust + int use_dust_density_field + + int metal_chemistry + + int grain_growth + + int multi_metals + + int metal_abundances + + int dust_species + + int dust_temperature_multi + + int dust_sublimation + int photoelectric_heating double photoelectric_heating_rate + int use_isrf_field + double interstellar_radiation_field + int use_volumetric_heating_rate int use_specific_heating_rate + int three_body_rate int cie_cooling int h2_optical_depth_approximation int ih2co int ipiht - int h2_charge_exchange_rate - int h2_dust_rate - int h2_h_cooling_rate - int collisional_excitation_rates - int collisional_ionisation_rates - int recombination_cooling_rates - int bremsstrahlung_cooling_rates double HydrogenFractionByMass double DeuteriumToHydrogenRatio double SolarMetalFractionByMass double local_dust_to_gas_ratio + + int SN0_N + double *SN0_XC + double *SN0_XO + double *SN0_XMg + double *SN0_XAl + double *SN0_XSi + double *SN0_XS + double *SN0_XFe + double *SN0_fC + double *SN0_fO + double *SN0_fMg + double *SN0_fAl + double *SN0_fSi + double *SN0_fS + double *SN0_fFe + double *SN0_fSiM + double *SN0_fFeM + double *SN0_fMg2SiO4 + double *SN0_fMgSiO3 + double *SN0_fFe3O4 + double *SN0_fAC + double*SN0_fSiO2D + double*SN0_fMgO + double*SN0_fFeS + double*SN0_fAl2O3 + double *SN0_freforg + double*SN0_fvolorg + double*SN0_fH2Oice + double *SN0_r0SiM + double *SN0_r0FeM + double *SN0_r0Mg2SiO4 + double *SN0_r0MgSiO3 + double *SN0_r0Fe3O4 + double *SN0_r0AC + double*SN0_r0SiO2D + double*SN0_r0MgO + double*SN0_r0FeS + double*SN0_r0Al2O3 + double *SN0_r0reforg + double*SN0_r0volorg + double*SN0_r0H2Oice + int NumberOfTemperatureBins int CaseBRecombination double TemperatureStart @@ -44,6 +109,7 @@ cdef extern from "grackle_chemistry_data.h": int NumberOfDustTemperatureBins double DustTemperatureStart double DustTemperatureEnd + int Compton_xray_heating int LWbackground_sawtooth_suppression double LWbackground_intensity @@ -51,14 +117,40 @@ cdef extern from "grackle_chemistry_data.h": double UVbackground_redshift_off double UVbackground_redshift_fullon double UVbackground_redshift_drop + double cloudy_electron_fraction_factor + int use_radiative_transfer int radiative_transfer_coupled_rate_solver int radiative_transfer_intermediate_step int radiative_transfer_hydrogen_only + int radiative_transfer_H2II_diss + int radiative_transfer_HDI_diss + int radiative_transfer_metal_ion + int radiative_transfer_metal_diss + + int radiative_transfer_use_H2_shielding + int self_shielding_method + int H2_self_shielding + int h2_charge_exchange_rate + + int h2_dust_rate + + int h2_h_cooling_rate + + int collisional_excitation_rates + int collisional_ionisation_rates + int recombination_cooling_rates + int bremsstrahlung_cooling_rates + + int use_palla_salpeter_stahler_1983 + int use_stancil_lepp_dalgarno_1998 + int use_omukai_gas_grain + int use_uniform_grain_dist_gamma_isrf + ctypedef struct c_chemistry_data_storage "chemistry_data_storage": double *k1 double *k2 @@ -107,7 +199,69 @@ cdef extern from "grackle_chemistry_data.h": double *k57 double *k58 + double *k125 + double *k129 + double *k130 + double *k131 + double *k132 + double *k133 + double *k134 + double *k135 + double *k136 + double *k137 + double *k148 + double *k149 + double *k150 + double *k151 + double *k152 + double *k153 + + double *kz15 + double *kz16 + double *kz17 + double *kz18 + double *kz19 + double *kz20 + double *kz21 + double *kz22 + double *kz23 + double *kz24 + double *kz25 + double *kz26 + double *kz27 + double *kz28 + double *kz29 + double *kz30 + double *kz31 + double *kz32 + double *kz33 + double *kz34 + double *kz35 + double *kz36 + double *kz37 + double *kz38 + double *kz39 + double *kz40 + double *kz41 + double *kz42 + double *kz43 + double *kz44 + double *kz45 + double *kz46 + double *kz47 + double *kz48 + double *kz49 + double *kz50 + double *kz51 + double *kz52 + double *kz53 + double *kz54 + double *h2dust + double *h2dustS + double *h2dustC + + double *grain_growth double *n_cr_n double *n_cr_d1 @@ -163,8 +317,124 @@ cdef extern from "grackle_chemistry_data.h": double *regr double gamma_isrf + double gamma_isrf2 double *gas_grain + double *gas_grain2 + + double *cieY06 + + int *LH2_N + int LH2_Size + double *LH2_D + double *LH2_T + double *LH2_H + double LH2_dD + double LH2_dT + double LH2_dH + double *LH2_L + int *LHD_N + int LHD_Size + double *LHD_D + double *LHD_T + double *LHD_H + double LHD_dD + double LHD_dT + double LHD_dH + double *LHD_L + + int *LCI_N + int LCI_Size + double *LCI_D + double *LCI_T + double *LCI_H + double LCI_dD + double LCI_dT + double LCI_dH + double *LCI_L + int *LCII_N + int LCII_Size + double *LCII_D + double *LCII_T + double *LCII_H + double LCII_dD + double LCII_dT + double LCII_dH + double *LCII_L + int *LOI_N + int LOI_Size + double *LOI_D + double *LOI_T + double *LOI_H + double LOI_dD + double LOI_dT + double LOI_dH + double *LOI_L + + int *LCO_N + int LCO_Size + double *LCO_D + double *LCO_T + double *LCO_H + double LCO_dD + double LCO_dT + double LCO_dH + double *LCO_L + int *LOH_N + int LOH_Size + double *LOH_D + double *LOH_T + double *LOH_H + double LOH_dD + double LOH_dT + double LOH_dH + double *LOH_L + int *LH2O_N + int LH2O_Size + double *LH2O_D + double *LH2O_T + double *LH2O_H + double LH2O_dD + double LH2O_dT + double LH2O_dH + double *LH2O_L + + int *alphap_N + int alphap_Size + double *alphap_D + double *alphap_T + double alphap_dD + double alphap_dT + double *alphap_Data + + int *grain_N + int grain_Size + double *grain_D + double *grain_T + double grain_dD + double grain_dT + double *Hgrai + double *Tgrai + double *Ograi + double *Lgrain + + int *gr_N + int gr_Size + double gr_dT + double *gr_Td + double *SN0_kpSiM + double *SN0_kpFeM + double *SN0_kpMg2SiO4 + double *SN0_kpMgSiO3 + double *SN0_kpFe3O4 + double *SN0_kpAC + double *SN0_kpSiO2D + double *SN0_kpMgO + double *SN0_kpFeS + double *SN0_kpAl2O3 + double *SN0_kpreforg + double *SN0_kpvolorg + double *SN0_kpH2Oice double hi_avg_crs double hei_avg_crs diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index e6077777..ce10bb0d 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -111,6 +111,48 @@ cdef class chemistry_data: def __set__(self, val): self.data.use_dust_density_field = val + property metal_chemistry: + def __get__(self): + return self.data.metal_chemistry + def __set__(self, val): + self.data.metal_chemistry = val + + property grain_growth: + def __get__(self): + return self.data.grain_growth + def __set__(self, val): + self.data.grain_growth = val + + property multi_metals: + def __get__(self): + return self.data.multi_metals + def __set__(self, val): + self.data.multi_metals = val + + property metal_abundances: + def __get__(self): + return self.data.metal_abundances + def __set__(self, val): + self.data.metal_abundances = val + + property dust_species: + def __get__(self): + return self.data.dust_species + def __set__(self, val): + self.data.dust_species = val + + property dust_temperature_multi: + def __get__(self): + return self.data.dust_temperature_multi + def __set__(self, val): + self.data.dust_temperature_multi = val + + property dust_sublimation: + def __get__(self): + return self.data.dust_sublimation + def __set__(self, val): + self.data.dust_sublimation = val + property photoelectric_heating: def __get__(self): return self.data.photoelectric_heating @@ -159,6 +201,12 @@ cdef class chemistry_data: def __set__(self, val): self.data.cie_cooling = val + property h2_optical_depth_approximation: + def __get__(self): + return self.data.h2_optical_depth_approximation + def __set__(self, val): + self.data.h2_optical_depth_approximation = val + property h2_charge_exchange_rate: def __get__(self): return self.data.h2_charge_exchange_rate @@ -303,12 +351,6 @@ cdef class chemistry_data: def __set__(self, val): self.data.LWbackground_intensity = val - property UVbackground_intensity: - def __get__(self): - return self.data.UVbackground_intensity - def __set__(self, val): - self.data.UVbackground_intensity = val - property UVbackground_redshift_on: def __get__(self): return self.data.UVbackground_redshift_on @@ -588,6 +630,10 @@ cdef class chemistry_data: cdef double[:] memview = ( self.rates.k58) return np.asarray(memview) + property k125: + def __get__(self): + cdef double[:] memview = ( self.rates.k132) + property h2dust: def __get__(self): cdef double[:] memview = ( self.rates.h2dust) From 963961da8bfe16a4a45c5cdcefff330b8134cae1 Mon Sep 17 00:00:00 2001 From: Ewan Jones Date: Fri, 11 Nov 2022 10:45:20 +0000 Subject: [PATCH 028/151] Fixing bugs in pygrackle merge --- src/clib/auto_get_version.c | 2 +- src/clib/calculate_dust_temperature.c | 71 +- src/clib/grackle.h | 30 +- src/clib/grackle_chemistry_data.h | 3 + src/clib/grackle_types.h | 15 + src/python/pygrackle/grackle_defs.pxd | 2 + src/python/pygrackle/grackle_wrapper.pyx | 1261 ++++++++++++++++++++-- 7 files changed, 1239 insertions(+), 145 deletions(-) diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c index 1a465f0b..b474693d 100644 --- a/src/clib/auto_get_version.c +++ b/src/clib/auto_get_version.c @@ -4,7 +4,7 @@ // the following macros are auto-generated: #define AUTO_VERSION "3.2.dev2" #define AUTO_BRANCH "genchiaki_merge" -#define AUTO_REVISION "59896351023cba224cba00d2f8c40d46d9add860" +#define AUTO_REVISION "29fe448d7726edbb31a079426adf2ebfadb61f32" // test that ensures that all macros were correctly defined: #if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 47c0765a..e2cebbf7 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -80,20 +80,7 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature - , gr_float *SiM_temperature - , gr_float *FeM_temperature - , gr_float *Mg2SiO4_temperature - , gr_float *MgSiO3_temperature - , gr_float *Fe3O4_temperature - , gr_float *AC_temperature - , gr_float *SiO2D_temperature - , gr_float *MgO_temperature - , gr_float *FeS_temperature - , gr_float *Al2O3_temperature - , gr_float *reforg_temperature - , gr_float *volorg_temperature - , gr_float *H2Oice_temperature ) + gr_float *dust_temperature) { if (!my_chemistry->use_grackle) @@ -260,19 +247,19 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, , my_rates->SN0_kpH2Oice , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 - , SiM_temperature - , FeM_temperature - , Mg2SiO4_temperature - , MgSiO3_temperature - , Fe3O4_temperature - , AC_temperature - , SiO2D_temperature - , MgO_temperature - , FeS_temperature - , Al2O3_temperature - , reforg_temperature - , volorg_temperature - , H2Oice_temperature + , my_fields->SiM_temperature + , my_fields->FeM_temperature + , my_fields->Mg2SiO4_temperature + , my_fields->MgSiO3_temperature + , my_fields->Fe3O4_temperature + , my_fields->AC_temperature + , my_fields->SiO2D_temperature + , my_fields->MgO_temperature + , my_fields->FeS_temperature + , my_fields->Al2O3_temperature + , my_fields->reforg_temperature + , my_fields->volorg_temperature + , my_fields->H2Oice_temperature ); free(temperature); @@ -282,37 +269,11 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, int calculate_dust_temperature(code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature - , gr_float *SiM_temperature - , gr_float *FeM_temperature - , gr_float *Mg2SiO4_temperature - , gr_float *MgSiO3_temperature - , gr_float *Fe3O4_temperature - , gr_float *AC_temperature - , gr_float *SiO2D_temperature - , gr_float *MgO_temperature - , gr_float *FeS_temperature - , gr_float *Al2O3_temperature - , gr_float *reforg_temperature - , gr_float *volorg_temperature - , gr_float *H2Oice_temperature ) + gr_float *dust_temperature) { if (local_calculate_dust_temperature( grackle_data, &grackle_rates, my_units, - my_fields, dust_temperature - , SiM_temperature - , FeM_temperature - , Mg2SiO4_temperature - , MgSiO3_temperature - , Fe3O4_temperature - , AC_temperature - , SiO2D_temperature - , MgO_temperature - , FeS_temperature - , Al2O3_temperature - , reforg_temperature - , volorg_temperature - , H2Oice_temperature ) == FAIL) { + my_fields, dust_temperature) == FAIL) { fprintf(stderr, "Error in local_calculate_dust_temperature.\n"); return FAIL; } diff --git a/src/clib/grackle.h b/src/clib/grackle.h index ed6e3873..d56ed0ed 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -120,39 +120,13 @@ int _calculate_cooling_time(chemistry_data *my_chemistry, int calculate_dust_temperature(code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature - , gr_float *SiM_temperature - , gr_float *FeM_temperature - , gr_float *Mg2SiO4_temperature - , gr_float *MgSiO3_temperature - , gr_float *Fe3O4_temperature - , gr_float *AC_temperature - , gr_float *SiO2D_temperature - , gr_float *MgO_temperature - , gr_float *FeS_temperature - , gr_float *Al2O3_temperature - , gr_float *reforg_temperature - , gr_float *volorg_temperature - , gr_float *H2Oice_temperature ); + gr_float *dust_temperature); int local_calculate_dust_temperature(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, grackle_field_data *my_fields, - gr_float *dust_temperature - , gr_float *SiM_temperature - , gr_float *FeM_temperature - , gr_float *Mg2SiO4_temperature - , gr_float *MgSiO3_temperature - , gr_float *Fe3O4_temperature - , gr_float *AC_temperature - , gr_float *SiO2D_temperature - , gr_float *MgO_temperature - , gr_float *FeS_temperature - , gr_float *Al2O3_temperature - , gr_float *reforg_temperature - , gr_float *volorg_temperature - , gr_float *H2Oice_temperature ); + gr_float *dust_temperature); int calculate_gamma(code_units *my_units, grackle_field_data *my_fields, diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 43b7b6c3..6f6c3085 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -70,6 +70,9 @@ typedef struct /* Flag to supply a dust density field */ int use_dust_density_field; + /* Flag for dust recombination cooling */ + int dust_recombination_cooling; + /* Flag to solve metal chemistry */ int metal_chemistry; diff --git a/src/clib/grackle_types.h b/src/clib/grackle_types.h index 73d9c1df..2115c15f 100644 --- a/src/clib/grackle_types.h +++ b/src/clib/grackle_types.h @@ -130,6 +130,21 @@ typedef struct gr_float *isrf_habing; + // Temporary fields for primordial chemistry == 4 + gr_float *SiM_temperature; + gr_float *FeM_temperature; + gr_float *Mg2SiO4_temperature; + gr_float *MgSiO3_temperature; + gr_float *Fe3O4_temperature; + gr_float *AC_temperature; + gr_float *SiO2D_temperature; + gr_float *MgO_temperature; + gr_float *FeS_temperature; + gr_float *Al2O3_temperature; + gr_float *reforg_temperature; + gr_float *volorg_temperature; + gr_float *H2Oice_temperature; + } grackle_field_data; typedef struct diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 072dba84..7fcdb1bd 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -26,6 +26,8 @@ cdef extern from "grackle_chemistry_data.h": int use_dust_density_field + int dust_recombination_cooling + int metal_chemistry int grain_growth diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index ef739f67..cc377719 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -117,6 +117,12 @@ cdef class chemistry_data: def __set__(self, val): self.data.use_dust_density_field = val + property dust_recombination_cooling: + def __get__(self): + return self.data.dust_recombination_cooling + def __set__(self, val): + self.data.dust_recombination_cooling = val + property metal_chemistry: def __get__(self): return self.data.metal_chemistry @@ -213,89 +219,287 @@ cdef class chemistry_data: def __set__(self, val): self.data.h2_optical_depth_approximation = val - property h2_charge_exchange_rate: + property ih2co: def __get__(self): - return self.data.h2_charge_exchange_rate + return self.data.ih2co def __set__(self, val): - self.data.h2_charge_exchange_rate = val + self.data.ih2co = val - property h2_dust_rate: + property ipiht: def __get__(self): - return self.data.h2_dust_rate + return self.data.ipiht def __set__(self, val): - self.data.h2_dust_rate = val + self.data.ipiht = val - property h2_h_cooling_rate: + property HydrogenFractionByMass: def __get__(self): - return self.data.h2_h_cooling_rate + return self.data.HydrogenFractionByMass def __set__(self, val): - self.data.h2_h_cooling_rate = val + self.data.HydrogenFractionByMass = val - property collisional_excitation_rates: + property DeuteriumToHydrogenRatio: def __get__(self): - return self.data.collisional_excitation_rates + return self.data.DeuteriumToHydrogenRatio def __set__(self, val): - self.data.collisional_excitation_rates = val + self.data.DeuteriumToHydrogenRatio = val - property collisional_ionisation_rates: + property SolarMetalFractionByMass: def __get__(self): - return self.data.collisional_ionisation_rates + return self.data.SolarMetalFractionByMass def __set__(self, val): - self.data.collisional_ionisation_rates = val + self.data.SolarMetalFractionByMass = val - property recombination_cooling_rates: + property local_dust_to_gas_ratio: def __get__(self): - return self.data.recombination_cooling_rates + return self.data.local_dust_to_gas_ratio def __set__(self, val): - self.data.recombination_cooling_rates = val + self.data.local_dust_to_gas_ratio = val - property bremsstrahlung_cooling_rates: + property SN0_N: def __get__(self): - return self.data.bremsstrahlung_cooling_rates + return self.data.SN0_N def __set__(self, val): - self.data.bremsstrahlung_cooling_rates = val + self.data.SN0_N = val - property h2_optical_depth_approximation: + property SN0_XC: def __get__(self): - return self.data.h2_optical_depth_approximation + return self.data.SN0_XC def __set__(self, val): - self.data.h2_optical_depth_approximation = val + self.data.SN0_XC = val - property ih2co: + property SN0_X0: def __get__(self): - return self.data.ih2co + return self.data.SN0_X0 def __set__(self, val): - self.data.ih2co = val + self.data.SN0_X0 = val - property ipiht: + property SN0_XMg: def __get__(self): - return self.data.ipiht + return self.data.SN0_XMg def __set__(self, val): - self.data.ipiht = val + self.data.SN0_XMg = val - property HydrogenFractionByMass: + property SN0_XAl: def __get__(self): - return self.data.HydrogenFractionByMass + return self.data.SN0_XAl def __set__(self, val): - self.data.HydrogenFractionByMass = val + self.data.SN0_XAl = val + + property SN0_XSi: + def __get__(self): + return self.data.SN0_XSi + def __set__(self, val): + self.data.SN0_XSi = val + + property SN0_XS: + def __get__(self): + return self.data.SN0_XS + def __set__(self, val): + self.data.SN0_XS = val - property DeuteriumToHydrogenRatio: + property SN0_XFe: def __get__(self): - return self.data.DeuteriumToHydrogenRatio + return self.data.SN0_XFe def __set__(self, val): - self.data.DeuteriumToHydrogenRatio = val + self.data.SN0_XFe = val - property SolarMetalFractionByMass: + property SN0_fC: def __get__(self): - return self.data.SolarMetalFractionByMass + return self.data.SN0_fC def __set__(self, val): - self.data.SolarMetalFractionByMass = val + self.data.SN0_fC = val - property local_dust_to_gas_ratio: + property SN0_fO: def __get__(self): - return self.data.local_dust_to_gas_ratio + return self.data.SN0_fO def __set__(self, val): - self.data.local_dust_to_gas_ratio = val + self.data.SN0_fO = val + + property SN0_fMg: + def __get__(self): + return self.data.SN0_fMg + def __set__(self, val): + self.data.SN0_fMg = val + + property SN0_fAl: + def __get__(self): + return self.data.SN0_fAl + def __set__(self, val): + self.data.SN0_fAl = val + + property SN0_fSi: + def __get__(self): + return self.data.SN0_fSi + def __set__(self, val): + self.data.SN0_fSi = val + + property SN0_fS: + def __get__(self): + return self.data.SN0_fS + def __set__(self, val): + self.data.SN0_fS = val + + property SN0_fFe: + def __get__(self): + return self.data.SN0_fFe + def __set__(self, val): + self.data.SN0_fFe = val + + property SN0_fSiM: + def __get__(self): + return self.data.SN0_fSiM + def __set__(self, val): + self.data.SN0_fSiM = val + + property SN0_fFeM: + def __get__(self): + return self.data.SN0_fFeM + def __set__(self, val): + self.data.SN0_fFeM = val + + property SN0_fMg2SiO4: + def __get__(self): + return self.data.SN0_fMg2SiO4 + def __set__(self, val): + self.data.SN0_fMg2SiO4 = val + + property SN0_fMgSiO3: + def __get__(self): + return self.data.SN0_fMgSiO3 + def __set__(self, val): + self.data.SN0_fMgSiO3 = val + + property SN0_fFe3O4: + def __get__(self): + return self.data.SN0_fFe3O4 + def __set__(self, val): + self.data.SN0_fFe3O4 = val + + property SN0_fAC: + def __get__(self): + return self.data.SN0_fAC + def __set__(self, val): + self.data.SN0_fAC = val + + property SN0_fSiO2D: + def __get__(self): + return self.data.SN0_fSiO2D + def __set__(self, val): + self.data.SN0_fSiO2D = val + + property SN0_fMgO: + def __get__(self): + return self.data.SN0_fMgO + def __set__(self, val): + self.data.SN0_fMgO = val + + property SN0_fFeS: + def __get__(self): + return self.data.SN0_fFeS + def __set__(self, val): + self.data.SN0_fFeS = val + + property SN0_fAl2O3: + def __get__(self): + return self.data.SN0_fAl2O3 + def __set__(self, val): + self.data.SN0_fAl2O3 = val + + property SN0_freforg: + def __get__(self): + return self.data.SN0_freforg + def __set__(self, val): + self.data.SN0_freforg = val + + property SN0_fvolorg: + def __get__(self): + return self.data.SN0_fvolorg + def __set__(self, val): + self.data.SN0_fvolorg = val + + property SN0_fH2Oice: + def __get__(self): + return self.data.SN0_fH2Oice + def __set__(self, val): + self.data.SN0_fH2Oice = val + + property SN0_r0SiM: + def __get__(self): + return self.data.SN0_r0SiM + def __set__(self, val): + self.data.SN0_r0SiM = val + + property SN0_r0FeM: + def __get__(self): + return self.data.SN0_r0FeM + def __set__(self, val): + self.data.SN0_r0FeM = val + + property SN0_r0Mg2SiO4: + def __get__(self): + return self.data.SN0_r0Mg2SiO4 + def __set__(self, val): + self.data.SN0_r0Mg2SiO4 = val + + property SN0_r0MgSiO3: + def __get__(self): + return self.data.SN0_r0MgSiO3 + def __set__(self, val): + self.data.SN0_r0MgSiO3 = val + + property SN0_r0Fe3O4: + def __get__(self): + return self.data.SN0_r0Fe3O4 + def __set__(self, val): + self.data.SN0_r0Fe3O4 = val + + property SN0_r0AC: + def __get__(self): + return self.data.SN0_r0AC + def __set__(self, val): + self.data.SN0_r0AC = val + + property SN0_r0SiO2D: + def __get__(self): + return self.data.SN0_r0SiO2D + def __set__(self, val): + self.data.SN0_r0SiO2D = val + + property SN0_r0MgO: + def __get__(self): + return self.data.SN0_r0MgO + def __set__(self, val): + self.data.SN0_r0MgO = val + + property SN0_r0FeS: + def __get__(self): + return self.data.SN0_r0FeS + def __set__(self, val): + self.data.SN0_r0FeS = val + + property SN0_r0Al2O3: + def __get__(self): + return self.data.SN0_r0Al2O3 + def __set__(self, val): + self.data.SN0_r0Al2O3 = val + + property SN0_r0reforg: + def __get__(self): + return self.data.SN0_r0reforg + def __set__(self, val): + self.data.SN0_r0reforg = val + + property SN0_r0volorg: + def __get__(self): + return self.data.SN0_r0volorg + def __set__(self, val): + self.data.SN0_r0volorg = val + + property SN0_r0H2Oice: + def __get__(self): + return self.data.SN0_r0H2Oice + def __set__(self, val): + self.data.SN0_r0H2Oice = val property NumberOfTemperatureBins: def __get__(self): @@ -338,7 +542,7 @@ cdef class chemistry_data: return self.data.DustTemperatureEnd def __set__(self, val): self.data.DustTemperatureEnd = val - + property Compton_xray_heating: def __get__(self): return self.data.Compton_xray_heating @@ -411,6 +615,36 @@ cdef class chemistry_data: def __set__(self, val): self.data.radiative_transfer_hydrogen_only = val + property radiative_transfer_H2II_diss: + def __get__(self): + return self.data.radiative_transfer_H2II_diss + def __set__(self, val): + self.data.radiative_transfer_H2II_diss = val + + property radiative_transfer_HDI_diss: + def __get__(self): + return self.data.radiative_transfer_HDI_diss + def __set__(self, val): + self.data.radiative_transfer_HDI_diss = val + + property radiative_transfer_metal_ion: + def __get__(self): + return self.data.radiative_transfer_metal_ion + def __set__(self, val): + self.data.radiative_transfer_metal_ion = val + + property radiative_transfer_metal_diss: + def __get__(self): + return self.data.radiative_transfer_metal_diss + def __set__(self, val): + self.data.radiative_transfer_metal_diss = val + + property radiative_transfer_use_H2_shielding: + def __get__(self): + return self.data.radiative_transfer_use_H2_shielding + def __set__(self, val): + self.data.radiative_transfer_use_H2_shielding = val + property self_shielding_method: def __get__(self): return self.data.self_shielding_method @@ -423,6 +657,80 @@ cdef class chemistry_data: def __set__(self, val): self.data.H2_self_shielding = val + property H2_custon_shielding: + def __get__(self): + return self.data.H2_custon_shielding + def __set__(self, val): + self.data.H2_custon_shielding = val + + property h2_charge_exchange_rate: + def __get__(self): + return self.data.h2_charge_exchange_rate + def __set__(self, val): + self.data.h2_charge_exchange_rate = val + + property h2_dust_rate: + def __get__(self): + return self.data.h2_dust_rate + def __set__(self, val): + self.data.h2_dust_rate = val + + property h2_h_cooling_rate: + def __get__(self): + return self.data.h2_h_cooling_rate + def __set__(self, val): + self.data.h2_h_cooling_rate = val + + property collisional_excitation_rates: + def __get__(self): + return self.data.collisional_excitation_rates + def __set__(self, val): + self.data.collisional_excitation_rates = val + + property collisional_ionisation_rates: + def __get__(self): + return self.data.collisional_ionisation_rates + def __set__(self, val): + self.data.collisional_ionisation_rates = val + + property recombination_cooling_rates: + def __get__(self): + return self.data.recombination_cooling_rates + def __set__(self, val): + self.data.recombination_cooling_rates = val + + property bremsstrahlung_cooling_rates: + def __get__(self): + return self.data.bremsstrahlung_cooling_rates + def __set__(self, val): + self.data.bremsstrahlung_cooling_rates = val + + property use_palla_salpeter_stahler_1983: + def __get__(self): + return self.data.use_palla_salpeter_stahler_1983 + def __set__(self, val): + self.data.use_palla_salpeter_stahler_1983 = val + + property use_stancil_lepp_dalgarno_1998: + def __get__(self): + return self.data.use_stancil_lepp_dalgarno_1998 + def __set__(self, val): + self.data.use_stancil_lepp_dalgarno_1998 = val + + property use_omukai_gas_grain: + def __get__(self): + return self.data.use_omukai_gas_grain + def __set__(self, val): + self.data.use_omukai_gas_grain = val + + property use_uniform_grain_dist_gamma_isrf: + def __get__(self): + return self.data.use_uniform_grain_dist_gamma_isrf + def __set__(self, val): + self.data.use_uniform_grain_dist_gamma_isrf = val + + + property k1: def __get__(self): cdef double[:] memview = ( self.rates.k1) @@ -638,36 +946,274 @@ cdef class chemistry_data: property k125: def __get__(self): - cdef double[:] memview = ( self.rates.k132) + cdef double[:] memview = ( self.rates.k125) - property h2dust: + property k129: def __get__(self): - cdef double[:] memview = ( self.rates.h2dust) - return np.asarray(memview) + cdef double[:] memview = ( self.rates.k129) - property n_cr_n: + property k130: def __get__(self): - cdef double[:] memview = ( self.rates.n_cr_n) - return np.asarray(memview) + cdef double[:] memview = ( self.rates.k130) - property n_cr_d1: + property k131: def __get__(self): - cdef double[:] memview = ( self.rates.n_cr_d1) - return np.asarray(memview) + cdef double[:] memview = ( self.rates.k131) - property n_cr_d2: + property k131: def __get__(self): - cdef double[:] memview = ( self.rates.n_cr_d2) - return np.asarray(memview) + cdef double[:] memview = ( self.rates.k131) - property ceHI: + property k132: def __get__(self): - cdef double[:] memview = ( self.rates.ceHI) - return np.asarray(memview) + cdef double[:] memview = ( self.rates.k132) - property ceHeI: + property k133: def __get__(self): - cdef double[:] memview = ( self.rates.ceHeI) + cdef double[:] memview = ( self.rates.k133) + + property k134: + def __get__(self): + cdef double[:] memview = ( self.rates.k134) + + property k135: + def __get__(self): + cdef double[:] memview = ( self.rates.k135) + + property k136: + def __get__(self): + cdef double[:] memview = ( self.rates.k136) + + property k137: + def __get__(self): + cdef double[:] memview = ( self.rates.k137) + + property k148: + def __get__(self): + cdef double[:] memview = ( self.rates.k148) + + property k149: + def __get__(self): + cdef double[:] memview = ( self.rates.k149) + + property k150: + def __get__(self): + cdef double[:] memview = ( self.rates.k150) + + property k151: + def __get__(self): + cdef double[:] memview = ( self.rates.k151) + + property k152: + def __get__(self): + cdef double[:] memview = ( self.rates.k152) + + property k153: + def __get__(self): + cdef double[:] memview = ( self.rates.k153) + + property kz15: + def __get__(self): + cdef double[:] memview = ( self.rates.kz15) + + property kz16: + def __get__(self): + cdef double[:] memview = ( self.rates.kz16) + + property kz17: + def __get__(self): + cdef double[:] memview = ( self.rates.kz17) + + property kz18: + def __get__(self): + cdef double[:] memview = ( self.rates.kz18) + + property kz19: + def __get__(self): + cdef double[:] memview = ( self.rates.kz19) + + property kz20: + def __get__(self): + cdef double[:] memview = ( self.rates.kz20) + + property kz21: + def __get__(self): + cdef double[:] memview = ( self.rates.kz21) + + property kz22: + def __get__(self): + cdef double[:] memview = ( self.rates.kz22) + + property kz23: + def __get__(self): + cdef double[:] memview = ( self.rates.kz23) + + property kz24: + def __get__(self): + cdef double[:] memview = ( self.rates.kz24) + + property kz25: + def __get__(self): + cdef double[:] memview = ( self.rates.kz25) + + property kz26: + def __get__(self): + cdef double[:] memview = ( self.rates.kz26) + + property kz27: + def __get__(self): + cdef double[:] memview = ( self.rates.kz27) + + property kz28: + def __get__(self): + cdef double[:] memview = ( self.rates.kz28) + + property kz29: + def __get__(self): + cdef double[:] memview = ( self.rates.kz29) + + property kz30: + def __get__(self): + cdef double[:] memview = ( self.rates.kz30) + + property kz31: + def __get__(self): + cdef double[:] memview = ( self.rates.kz31) + + property kz32: + def __get__(self): + cdef double[:] memview = ( self.rates.kz32) + + property kz33: + def __get__(self): + cdef double[:] memview = ( self.rates.kz33) + + property kz34: + def __get__(self): + cdef double[:] memview = ( self.rates.kz34) + + property kz35: + def __get__(self): + cdef double[:] memview = ( self.rates.kz35) + + property kz36: + def __get__(self): + cdef double[:] memview = ( self.rates.kz36) + + property kz37: + def __get__(self): + cdef double[:] memview = ( self.rates.kz37) + + property kz38: + def __get__(self): + cdef double[:] memview = ( self.rates.kz38) + + property kz39: + def __get__(self): + cdef double[:] memview = ( self.rates.kz39) + + property kz40: + def __get__(self): + cdef double[:] memview = ( self.rates.kz40) + + property kz41: + def __get__(self): + cdef double[:] memview = ( self.rates.kz41) + + property kz42: + def __get__(self): + cdef double[:] memview = ( self.rates.kz42) + + property kz43: + def __get__(self): + cdef double[:] memview = ( self.rates.kz43) + + property kz44: + def __get__(self): + cdef double[:] memview = ( self.rates.kz44) + + property kz45: + def __get__(self): + cdef double[:] memview = ( self.rates.kz45) + + property kz46: + def __get__(self): + cdef double[:] memview = ( self.rates.kz46) + + property kz47: + def __get__(self): + cdef double[:] memview = ( self.rates.kz47) + + property kz48: + def __get__(self): + cdef double[:] memview = ( self.rates.kz48) + + property kz49: + def __get__(self): + cdef double[:] memview = ( self.rates.kz49) + + property kz50: + def __get__(self): + cdef double[:] memview = ( self.rates.kz50) + + property kz51: + def __get__(self): + cdef double[:] memview = ( self.rates.kz51) + + property kz52: + def __get__(self): + cdef double[:] memview = ( self.rates.kz52) + + property kz53: + def __get__(self): + cdef double[:] memview = ( self.rates.kz53) + + property kz54: + def __get__(self): + cdef double[:] memview = ( self.rates.kz54) + + property h2dust: + def __get__(self): + cdef double[:] memview = ( self.rates.h2dust) + return np.asarray(memview) + + property h2dustS: + def __get__(self): + cdef double[:] memview = ( self.rates.h2dustS) + return np.asarray(memview) + + property h2dustC: + def __get__(self): + cdef double[:] memview = ( self.rates.h2dustC) + return np.asarray(memview) + + property grain_growth: + def __get__(self): + cdef double[:] memview = ( self.rates.grain_growth) + + property n_cr_n: + def __get__(self): + cdef double[:] memview = ( self.rates.n_cr_n) + return np.asarray(memview) + + property n_cr_d1: + def __get__(self): + cdef double[:] memview = ( self.rates.n_cr_d1) + return np.asarray(memview) + + property n_cr_d2: + def __get__(self): + cdef double[:] memview = ( self.rates.n_cr_d2) + return np.asarray(memview) + + property ceHI: + def __get__(self): + cdef double[:] memview = ( self.rates.ceHI) + return np.asarray(memview) + + property ceHeI: + def __get__(self): + cdef double[:] memview = ( self.rates.ceHeI) return np.asarray(memview) property ceHeII: @@ -873,6 +1419,12 @@ cdef class chemistry_data: def __set__(self, val): self.rates.gamma_isrf = val + property gamma_isrf2: + def __get__(self): + return self.rates.gamma_isrf2 + def __set__(self, val): + self.rates.gamma_isrf2 = val + property gas_grain: def __get__(self): if not self.dust_chemistry and not self.h2_on_dust: @@ -880,6 +1432,593 @@ cdef class chemistry_data: cdef double[:] memview = ( self.rates.gas_grain) return np.asarray(memview) + property gas_grain2: + def __get__(self): + if not self.dust_chemistry and not self.h2_on_dust: + return 0 + cdef double[:] memview = ( self.rates.gas_grain2) + return np.asarray(memview) + + property cieY06: + def __get__(self): + cdef double[:] memview = ( self.rates.cieY06) + return np.asarray(memview) + + property LH2_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LH2_N) + return np.asarray(memview) + + property LH2_Size: + def __get__(self): + return self.rates.LH2_Size + def __set__(self, val): + self.rates.LH2_Size = val + + property LH2_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2_D) + return np.asarray(memview) + + property LH2_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2_T) + return np.asarray(memview) + + property LH2_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2_H) + return np.asarray(memview) + + property LH2_dD: + def __get__(self): + return self.rates.LH2_dD + def __set__(self, val): + self.rates.LH2_dD = val + + property LH2_LH2_dT: + def __get__(self): + return self.rates.LH2_LH2_dT + def __set__(self, val): + self.rates.LH2_LH2_dT = val + + property LH2_dH: + def __get__(self): + return self.rates.LH2_dH + def __set__(self, val): + self.rates.LH2_dH = val + + property LH2_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2_L) + return np.asarray(memview) + + property LHD_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LHD_N) + return np.asarray(memview) + + property LHD_Size: + def __get__(self): + return self.rates.LHD_Size + def __set__(self, val): + self.rates.LHD_Size = val + + property LHD_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LHD_D) + return np.asarray(memview) + + property LHD_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LHD_T) + return np.asarray(memview) + + property LHD_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LHD_H) + return np.asarray(memview) + + property LHD_dD: + def __get__(self): + return self.rates.LHD_dD + def __set__(self, val): + self.rates.LHD_dD = val + + property LHD_dT: + def __get__(self): + return self.rates.LHD_dT + def __set__(self, val): + self.rates.LHD_dT = val + + property LHD_dH: + def __get__(self): + return self.rates.LHD_dH + def __set__(self, val): + self.rates.LHD_dH = val + + property LHD_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LHD_L) + return np.asarray(memview) + + property LCI_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LCI_N) + return np.asarray(memview) + + property LCI_Size: + def __get__(self): + return self.rates.LCI_Size + def __set__(self, val): + self.rates.LCI_Size = val + + property LCI_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LCI_D) + return np.asarray(memview) + + property LCI_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LCI_T) + return np.asarray(memview) + + property LCI_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LCI_H) + return np.asarray(memview) + + property LCI_dD: + def __get__(self): + return self.rates.LCI_dD + def __set__(self, val): + self.rates.LCI_dD = val + + property LCI_dT: + def __get__(self): + return self.rates.LCI_dT + def __set__(self, val): + self.rates.LCI_dT = val + + property LCI_dH: + def __get__(self): + return self.rates.LCI_dH + def __set__(self, val): + self.rates.LCI_dH = val + + property LCI_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LCI_L) + return np.asarray(memview) + + property LCII_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LCII_N) + return np.asarray(memview) + + property LCII_Size: + def __get__(self): + return self.rates.LCII_Size + def __set__(self, val): + self.rates.LCII_Size = val + + property LCII_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LCII_D) + return np.asarray(memview) + + property LCII_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LCII_T) + return np.asarray(memview) + + property LCII_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LCII_H) + return np.asarray(memview) + + property LCII_dD: + def __get__(self): + return self.rates.LCII_dD + def __set__(self, val): + self.rates.LCII_dD = val + + property LCII_dT: + def __get__(self): + return self.rates.LCII_dT + def __set__(self, val): + self.rates.LCII_dT = val + + property LCII_dH: + def __get__(self): + return self.rates.LCII_dH + def __set__(self, val): + self.rates.LCII_dH = val + + property LCII_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LCII_L) + return np.asarray(memview) + + property LOI_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LOI_N) + return np.asarray(memview) + + property LOI_Size: + def __get__(self): + return self.rates.LOI_Size + def __set__(self, val): + self.rates.LOI_Size = val + + property LOI_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LOI_D) + return np.asarray(memview) + + property LOI_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LOI_T) + return np.asarray(memview) + + property LOI_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LOI_H) + return np.asarray(memview) + + property LOI_dD: + def __get__(self): + return self.rates.LOI_dD + def __set__(self, val): + self.rates.LOI_dD = val + + property LOI_dT: + def __get__(self): + return self.rates.LOI_dT + def __set__(self, val): + self.rates.LOI_dT = val + + property LOI_dH: + def __get__(self): + return self.rates.LOI_dH + def __set__(self, val): + self.rates.LOI_dH = val + + property LOI_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LOI_L) + return np.asarray(memview) + + property LCO_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LCO_N) + return np.asarray(memview) + + property LCO_Size: + def __get__(self): + return self.rates.LCO_Size + def __set__(self, val): + self.rates.LCO_Size = val + + property LCO_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LCO_D) + return np.asarray(memview) + + property LCO_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LCO_T) + return np.asarray(memview) + + property LCO_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LCO_H) + return np.asarray(memview) + + property LCO_dD: + def __get__(self): + return self.rates.LCO_dD + def __set__(self, val): + self.rates.LCO_dD = val + + property LCO_dT: + def __get__(self): + return self.rates.LCO_dT + def __set__(self, val): + self.rates.LCO_dT = val + + property LCO_dH: + def __get__(self): + return self.rates.LCO_dH + def __set__(self, val): + self.rates.LCO_dH = val + + property LCO_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LCO_L) + return np.asarray(memview) + + property LOH_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LOH_N) + return np.asarray(memview) + + property LOH_Size: + def __get__(self): + return self.rates.LOH_Size + def __set__(self, val): + self.rates.LOH_Size = val + + property LOH_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LOH_D) + return np.asarray(memview) + + property LOH_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LOH_T) + return np.asarray(memview) + + property LOH_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LOH_H) + return np.asarray(memview) + + property LOH_dD: + def __get__(self): + return self.rates.LOH_dD + def __set__(self, val): + self.rates.LOH_dD = val + + property LOH_dT: + def __get__(self): + return self.rates.LOH_dT + def __set__(self, val): + self.rates.LOH_dT = val + + property LOH_dH: + def __get__(self): + return self.rates.LOH_dH + def __set__(self, val): + self.rates.LOH_dH = val + + property LOH_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LOH_L) + return np.asarray(memview) + + property LH2O_N: + def __get__(self): + cdef int[:] memview = ( self.rates.LH2O_N) + return np.asarray(memview) + + property LH2O_Size: + def __get__(self): + return self.rates.LH2O_Size + def __set__(self, val): + self.rates.LH2O_Size = val + + property LH2O_D: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2O_D) + return np.asarray(memview) + + property LH2O_T: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2O_T) + return np.asarray(memview) + + property LH2O_H: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2O_H) + return np.asarray(memview) + + property LH2O_dD: + def __get__(self): + return self.rates.LH2O_dD + def __set__(self, val): + self.rates.LH2O_dD = val + + property LH2O_dT: + def __get__(self): + return self.rates.LH2O_dT + def __set__(self, val): + self.rates.LH2O_dT = val + + property LH2O_dH: + def __get__(self): + return self.rates.LH2O_dH + def __set__(self, val): + self.rates.LH2O_dH = val + + property LH2O_L: + def __get__(self): + cdef double[:] memview = ( self.rates.LH2O_L) + return np.asarray(memview) + + property alphap_N: + def __get__(self): + cdef int[:] memview = ( self.rates.alphap_N) + return np.asarray(memview) + + property alphap_Size: + def __get__(self): + return self.rates.alphap_Size + def __set__(self, val): + self.rates.alphap_Size = val + + property alphap_D: + def __get__(self): + cdef double[:] memview = ( self.rates.alphap_D) + return np.asarray(memview) + + property alphap_T: + def __get__(self): + cdef double[:] memview = ( self.rates.alphap_T) + return np.asarray(memview) + + property alphap_dD: + def __get__(self): + return self.rates.alphap_dD + def __set__(self, val): + self.rates.alphap_dD = val + + property alphap_dT: + def __get__(self): + return self.rates.alphap_dT + def __set__(self, val): + self.rates.alphap_dT = val + + property alphap_Data: + def __get__(self): + cdef double[:] memview = ( self.rates.alphap_Data) + return np.asarray(memview) + + property grain_N: + def __get__(self): + cdef int[:] memview = ( self.rates.grain_N) + return np.asarray(memview) + + property grain_Size: + def __get__(self): + return self.rates.grain_Size + def __set__(self, val): + self.rates.grain_Size = val + + property grain_D: + def __get__(self): + cdef double[:] memview = ( self.rates.grain_D) + return np.asarray(memview) + + property grain_T: + def __get__(self): + cdef double[:] memview = ( self.rates.grain_T) + return np.asarray(memview) + + property grain_dD: + def __get__(self): + return self.rates.grain_dD + def __set__(self, val): + self.rates.grain_dD = val + + property grain_dT: + def __get__(self): + return self.rates.grain_dT + def __set__(self, val): + self.rates.grain_dT = val + + property Hgrain: + def __get__(self): + cdef double[:] memview = ( self.rates.Hgrain) + return np.asarray(memview) + + property Tgrain: + def __get__(self): + cdef double[:] memview = ( self.rates.Tgrain) + return np.asarray(memview) + + property Ograin: + def __get__(self): + cdef double[:] memview = ( self.rates.Ograin) + return np.asarray(memview) + + property Lgrain: + def __get__(self): + cdef double[:] memview = ( self.rates.Lgrain) + return np.asarray(memview) + + property gr_N: + def __get__(self): + cdef int[:] memview = ( self.rates.gr_N) + return np.asarray(memview) + + property gr_Size: + def __get__(self): + return self.rates.gr_Size + def __set__(self, val): + self.rates.gr_Size = val + + property gr_dT: + def __get__(self): + return self.rates.gr_dT + def __set__(self, val): + self.rates.gr_dT = val + + property gr_Td: + def __get__(self): + cdef double[:] memview = ( self.rates.gr_Td) + return np.asarray(memview) + + property SN0_kpSiM: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpSiM) + return np.asarray(memview) + + property SN0_kpSiM: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpSiM) + return np.asarray(memview) + + property SN0_kpFeM: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpFeM) + return np.asarray(memview) + + property SN0_kpMg2SiO4: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpMg2SiO4) + return np.asarray(memview) + + property SN0_kpMgSiO3: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpMgSiO3) + return np.asarray(memview) + + property SN0_kpFe304: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpFe304) + return np.asarray(memview) + + property SN0_kpAC: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpAC) + return np.asarray(memview) + + property SN0_kpSiO2D: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpSiO2D) + return np.asarray(memview) + + property SN0_kpMgO: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpMgO) + return np.asarray(memview) + + property SN0_kpFeS: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpFeS) + return np.asarray(memview) + + property SN0_kpAl2O3: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpAl2O3) + return np.asarray(memview) + + property SN0_kpreforg: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpreforg) + return np.asarray(memview) + + property SN0_kpvolorg: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpvolorg) + return np.asarray(memview) + + property SN0_kpH2Oice: + def __get__(self): + cdef double[:] memview = ( self.rates.SN0_kpH2Oice) + return np.asarray(memview) + property comoving_coordinates: def __get__(self): return self.units.comoving_coordinates From ae8cf65665b3145d409df8dd5d3ce703bdb5ab75 Mon Sep 17 00:00:00 2001 From: Ewan Jones Date: Mon, 14 Nov 2022 11:14:57 +0000 Subject: [PATCH 029/151] Pygrackle wrapper now compiles. Ready for testing! --- src/clib/auto_get_version.c | 2 +- src/clib/grackle_chemistry_data.h | 2 +- src/clib/initialize_chemistry_data.c | 2 +- src/clib/initialize_rates.c | 2 +- src/clib/solve_chemistry.c | 2 +- src/python/pygrackle/grackle_defs.pxd | 10 +- src/python/pygrackle/grackle_wrapper.pyx | 263 ++++++++--------------- 7 files changed, 98 insertions(+), 185 deletions(-) diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c index b474693d..77d13f2e 100644 --- a/src/clib/auto_get_version.c +++ b/src/clib/auto_get_version.c @@ -4,7 +4,7 @@ // the following macros are auto-generated: #define AUTO_VERSION "3.2.dev2" #define AUTO_BRANCH "genchiaki_merge" -#define AUTO_REVISION "29fe448d7726edbb31a079426adf2ebfadb61f32" +#define AUTO_REVISION "963961da8bfe16a4a45c5cdcefff330b8134cae1" // test that ensures that all macros were correctly defined: #if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 6f6c3085..30336151 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -413,7 +413,7 @@ typedef struct double *h2dustC; /* Grain growth rate */ - double *grain_growth; + double *grain_growth_rate; /* Chemical heating from H2 formation. */ /* numerator and denominator of Eq 23 of Omukai ea. 2000. */ diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 16ec080b..adc9e252 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -476,7 +476,7 @@ int _free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->n_cr_d2); GRACKLE_FREE(my_rates->h2dustS); GRACKLE_FREE(my_rates->h2dustC); - GRACKLE_FREE(my_rates->grain_growth); + GRACKLE_FREE(my_rates->grain_growth_rate); } diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 92062939..7e0f70b2 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -541,7 +541,7 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra add_reaction_rate(&my_rates->gas_grain2, gasGrain2_rate, coolingUnits, my_chemistry); //Grain growth rate - add_reaction_rate(&my_rates->grain_growth, grain_growth_rate, coolingUnits, my_chemistry); + add_reaction_rate(&my_rates->grain_growth_rate, grain_growth_rate, coolingUnits, my_chemistry); } //End of function definition. diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 7f1d3b3d..86212285 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -705,7 +705,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_rates->h2dustC , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 - , my_rates->grain_growth + , my_rates->grain_growth_rate ,&my_chemistry->radiative_transfer_HDI_diss , my_fields->RT_HDI_dissociation_rate ,&my_chemistry->radiative_transfer_metal_ion diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 7fcdb1bd..6664b732 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -137,6 +137,8 @@ cdef extern from "grackle_chemistry_data.h": int H2_self_shielding + int H2_custom_shielding + int h2_charge_exchange_rate int h2_dust_rate @@ -263,7 +265,7 @@ cdef extern from "grackle_chemistry_data.h": double *h2dustS double *h2dustC - double *grain_growth + double *grain_growth_rate double *n_cr_n double *n_cr_d1 @@ -415,9 +417,9 @@ cdef extern from "grackle_chemistry_data.h": double *grain_T double grain_dD double grain_dT - double *Hgrai - double *Tgrai - double *Ograi + double *Hgrain + double *Tgrain + double *Ograin double *Lgrain int *gr_N diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index cc377719..f9d74807 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -263,243 +263,163 @@ cdef class chemistry_data: property SN0_XC: def __get__(self): - return self.data.SN0_XC - def __set__(self, val): - self.data.SN0_XC = val + cdef double[:] memview = ( self.data.SN0_XC) - property SN0_X0: + property SN0_XO: def __get__(self): - return self.data.SN0_X0 - def __set__(self, val): - self.data.SN0_X0 = val - + cdef double[:] memview = ( self.data.SN0_XO) + property SN0_XMg: def __get__(self): - return self.data.SN0_XMg - def __set__(self, val): - self.data.SN0_XMg = val + cdef double[:] memview = ( self.data.SN0_XMg) property SN0_XAl: def __get__(self): - return self.data.SN0_XAl - def __set__(self, val): - self.data.SN0_XAl = val - + cdef double[:] memview = ( self.data.SN0_XAl) + property SN0_XSi: def __get__(self): - return self.data.SN0_XSi - def __set__(self, val): - self.data.SN0_XSi = val - + cdef double[:] memview = ( self.data.SN0_XSi) + property SN0_XS: def __get__(self): - return self.data.SN0_XS - def __set__(self, val): - self.data.SN0_XS = val + cdef double[:] memview = ( self.data.SN0_XS) property SN0_XFe: def __get__(self): - return self.data.SN0_XFe - def __set__(self, val): - self.data.SN0_XFe = val - + cdef double[:] memview = ( self.data.SN0_XFe) + property SN0_fC: def __get__(self): - return self.data.SN0_fC - def __set__(self, val): - self.data.SN0_fC = val - + cdef double[:] memview = ( self.data.SN0_fC) + property SN0_fO: def __get__(self): - return self.data.SN0_fO - def __set__(self, val): - self.data.SN0_fO = val - + cdef double[:] memview = ( self.data.SN0_fO) + property SN0_fMg: def __get__(self): - return self.data.SN0_fMg - def __set__(self, val): - self.data.SN0_fMg = val - + cdef double[:] memview = ( self.data.SN0_fMg) + property SN0_fAl: def __get__(self): - return self.data.SN0_fAl - def __set__(self, val): - self.data.SN0_fAl = val - + cdef double[:] memview = ( self.data.SN0_fAl) + property SN0_fSi: def __get__(self): - return self.data.SN0_fSi - def __set__(self, val): - self.data.SN0_fSi = val - + cdef double[:] memview = ( self.data.SN0_fSi) + property SN0_fS: def __get__(self): - return self.data.SN0_fS - def __set__(self, val): - self.data.SN0_fS = val - + cdef double[:] memview = ( self.data.SN0_fS) + property SN0_fFe: def __get__(self): - return self.data.SN0_fFe - def __set__(self, val): - self.data.SN0_fFe = val - + cdef double[:] memview = ( self.data.SN0_fFe) + property SN0_fSiM: def __get__(self): - return self.data.SN0_fSiM - def __set__(self, val): - self.data.SN0_fSiM = val - + cdef double[:] memview = ( self.data.SN0_fSiM) + property SN0_fFeM: def __get__(self): - return self.data.SN0_fFeM - def __set__(self, val): - self.data.SN0_fFeM = val - + cdef double[:] memview = ( self.data.SN0_fFeM) + property SN0_fMg2SiO4: def __get__(self): - return self.data.SN0_fMg2SiO4 - def __set__(self, val): - self.data.SN0_fMg2SiO4 = val - + cdef double[:] memview = ( self.data.SN0_fMg2SiO4) + property SN0_fMgSiO3: def __get__(self): - return self.data.SN0_fMgSiO3 - def __set__(self, val): - self.data.SN0_fMgSiO3 = val - + cdef double[:] memview = ( self.data.SN0_fMgSiO3) + property SN0_fFe3O4: def __get__(self): - return self.data.SN0_fFe3O4 - def __set__(self, val): - self.data.SN0_fFe3O4 = val - + cdef double[:] memview = ( self.data.SN0_fFe3O4) + property SN0_fAC: def __get__(self): - return self.data.SN0_fAC - def __set__(self, val): - self.data.SN0_fAC = val - + cdef double[:] memview = ( self.data.SN0_fAC) + property SN0_fSiO2D: def __get__(self): - return self.data.SN0_fSiO2D - def __set__(self, val): - self.data.SN0_fSiO2D = val - + cdef double[:] memview = ( self.data.SN0_fSiO2D) + property SN0_fMgO: def __get__(self): - return self.data.SN0_fMgO - def __set__(self, val): - self.data.SN0_fMgO = val - + cdef double[:] memview = ( self.data.SN0_XC) + property SN0_fFeS: def __get__(self): - return self.data.SN0_fFeS - def __set__(self, val): - self.data.SN0_fFeS = val - + cdef double[:] memview = ( self.data.SN0_fFeS) + property SN0_fAl2O3: def __get__(self): - return self.data.SN0_fAl2O3 - def __set__(self, val): - self.data.SN0_fAl2O3 = val - + cdef double[:] memview = ( self.data.SN0_fAl2O3) + property SN0_freforg: def __get__(self): - return self.data.SN0_freforg - def __set__(self, val): - self.data.SN0_freforg = val - + cdef double[:] memview = ( self.data.SN0_freforg) + property SN0_fvolorg: def __get__(self): - return self.data.SN0_fvolorg - def __set__(self, val): - self.data.SN0_fvolorg = val - + cdef double[:] memview = ( self.data.SN0_fvolorg) + property SN0_fH2Oice: def __get__(self): - return self.data.SN0_fH2Oice - def __set__(self, val): - self.data.SN0_fH2Oice = val - + cdef double[:] memview = ( self.data.SN0_fH2Oice) + property SN0_r0SiM: def __get__(self): - return self.data.SN0_r0SiM - def __set__(self, val): - self.data.SN0_r0SiM = val - + cdef double[:] memview = ( self.data.SN0_r0SiM) + property SN0_r0FeM: def __get__(self): - return self.data.SN0_r0FeM - def __set__(self, val): - self.data.SN0_r0FeM = val - + cdef double[:] memview = ( self.data.SN0_r0FeM) + property SN0_r0Mg2SiO4: def __get__(self): - return self.data.SN0_r0Mg2SiO4 - def __set__(self, val): - self.data.SN0_r0Mg2SiO4 = val - + cdef double[:] memview = ( self.data.SN0_r0Mg2SiO4) + property SN0_r0MgSiO3: def __get__(self): - return self.data.SN0_r0MgSiO3 - def __set__(self, val): - self.data.SN0_r0MgSiO3 = val - + cdef double[:] memview = ( self.data.SN0_r0MgSiO3) + property SN0_r0Fe3O4: def __get__(self): - return self.data.SN0_r0Fe3O4 - def __set__(self, val): - self.data.SN0_r0Fe3O4 = val - + cdef double[:] memview = ( self.data.SN0_r0Fe3O4) + property SN0_r0AC: def __get__(self): - return self.data.SN0_r0AC - def __set__(self, val): - self.data.SN0_r0AC = val - + cdef double[:] memview = ( self.data.SN0_r0AC) + property SN0_r0SiO2D: def __get__(self): - return self.data.SN0_r0SiO2D - def __set__(self, val): - self.data.SN0_r0SiO2D = val - + cdef double[:] memview = ( self.data.SN0_r0SiO2D) + property SN0_r0MgO: def __get__(self): - return self.data.SN0_r0MgO - def __set__(self, val): - self.data.SN0_r0MgO = val - + cdef double[:] memview = ( self.data.SN0_r0MgO) + property SN0_r0FeS: def __get__(self): - return self.data.SN0_r0FeS - def __set__(self, val): - self.data.SN0_r0FeS = val - + cdef double[:] memview = ( self.data.SN0_r0FeS) + property SN0_r0Al2O3: def __get__(self): - return self.data.SN0_r0Al2O3 - def __set__(self, val): - self.data.SN0_r0Al2O3 = val - + cdef double[:] memview = ( self.data.SN0_r0Al2O3) + property SN0_r0reforg: def __get__(self): - return self.data.SN0_r0reforg - def __set__(self, val): - self.data.SN0_r0reforg = val - + cdef double[:] memview = ( self.data.SN0_r0reforg) + property SN0_r0volorg: def __get__(self): - return self.data.SN0_r0volorg - def __set__(self, val): - self.data.SN0_r0volorg = val - + cdef double[:] memview = ( self.data.SN0_r0volorg) + property SN0_r0H2Oice: def __get__(self): - return self.data.SN0_r0H2Oice - def __set__(self, val): - self.data.SN0_r0H2Oice = val + cdef double[:] memview = ( self.data.SN0_r0H2Oice) property NumberOfTemperatureBins: def __get__(self): @@ -657,11 +577,11 @@ cdef class chemistry_data: def __set__(self, val): self.data.H2_self_shielding = val - property H2_custon_shielding: + property H2_custom_shielding: def __get__(self): - return self.data.H2_custon_shielding + return self.data.H2_custom_shielding def __set__(self, val): - self.data.H2_custon_shielding = val + self.data.H2_custom_shielding = val property h2_charge_exchange_rate: def __get__(self): @@ -960,10 +880,6 @@ cdef class chemistry_data: def __get__(self): cdef double[:] memview = ( self.rates.k131) - property k131: - def __get__(self): - cdef double[:] memview = ( self.rates.k131) - property k132: def __get__(self): cdef double[:] memview = ( self.rates.k132) @@ -1187,9 +1103,9 @@ cdef class chemistry_data: cdef double[:] memview = ( self.rates.h2dustC) return np.asarray(memview) - property grain_growth: + property grain_growth_rate: def __get__(self): - cdef double[:] memview = ( self.rates.grain_growth) + cdef double[:] memview = ( self.rates.grain_growth_rate) property n_cr_n: def __get__(self): @@ -1476,11 +1392,11 @@ cdef class chemistry_data: def __set__(self, val): self.rates.LH2_dD = val - property LH2_LH2_dT: + property LH2_dT: def __get__(self): - return self.rates.LH2_LH2_dT + return self.rates.LH2_dT def __set__(self, val): - self.rates.LH2_LH2_dT = val + self.rates.LH2_dT = val property LH2_dH: def __get__(self): @@ -1954,11 +1870,6 @@ cdef class chemistry_data: cdef double[:] memview = ( self.rates.SN0_kpSiM) return np.asarray(memview) - property SN0_kpSiM: - def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpSiM) - return np.asarray(memview) - property SN0_kpFeM: def __get__(self): cdef double[:] memview = ( self.rates.SN0_kpFeM) @@ -1974,9 +1885,9 @@ cdef class chemistry_data: cdef double[:] memview = ( self.rates.SN0_kpMgSiO3) return np.asarray(memview) - property SN0_kpFe304: + property SN0_kpFe3O4: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpFe304) + cdef double[:] memview = ( self.rates.SN0_kpFe3O4) return np.asarray(memview) property SN0_kpAC: From c7ec575cbec76e1a09b77b0fe3e3867c170c0d0a Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 23 Mar 2023 17:38:03 +0900 Subject: [PATCH 030/151] modify several parts --- src/clib/auto_get_version.c | 2 +- src/clib/calc_rates_dust_loc.c | 572 +++++++++--------- src/clib/calc_rates_metal.c | 197 ++++-- src/clib/calc_tdust_1d_g.F | 103 ++-- src/clib/calc_tdust_3d_g.F | 89 +-- src/clib/cool1d_multi_g.F | 480 +++++++-------- src/clib/diff.sh | 12 + src/clib/grackle_rate_functions.h | 4 +- src/clib/initialize_rates.c | 10 +- src/clib/lookup_cool_rates0d.F | 8 +- src/clib/rate_functions.c | 4 +- src/clib/solve_rate_cool_g.F | 164 ++--- .../dist/pygrackle-0.1-py3.7-linux-x86_64.egg | Bin 0 -> 985741 bytes src/python/pygrackle/fluid_container.py | 2 + src/python/pygrackle/grackle_defs.pxd | 3 + 15 files changed, 888 insertions(+), 762 deletions(-) create mode 100644 src/clib/diff.sh create mode 100644 src/python/dist/pygrackle-0.1-py3.7-linux-x86_64.egg diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c index 77d13f2e..c0208192 100644 --- a/src/clib/auto_get_version.c +++ b/src/clib/auto_get_version.c @@ -4,7 +4,7 @@ // the following macros are auto-generated: #define AUTO_VERSION "3.2.dev2" #define AUTO_BRANCH "genchiaki_merge" -#define AUTO_REVISION "963961da8bfe16a4a45c5cdcefff330b8134cae1" +#define AUTO_REVISION "ae8cf65665b3145d409df8dd5d3ce703bdb5ab75" // test that ensures that all macros were correctly defined: #if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) diff --git a/src/clib/calc_rates_dust_loc.c b/src/clib/calc_rates_dust_loc.c index c37ec7a2..a8cb47d8 100644 --- a/src/clib/calc_rates_dust_loc.c +++ b/src/clib/calc_rates_dust_loc.c @@ -23,316 +23,316 @@ int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 1.41454e-01; - my_chemistry->SN0_XO [iSN] = 3.90720e-01; - my_chemistry->SN0_XMg[iSN] = 3.24795e-02; - my_chemistry->SN0_XAl[iSN] = 2.85361e-03; - my_chemistry->SN0_XSi[iSN] = 3.48573e-02; - my_chemistry->SN0_XS [iSN] = 1.03455e-02; - my_chemistry->SN0_XFe[iSN] = 6.28599e-02; + my_chemistry->SN0_XC [iSN] = 1.79042e-01; + my_chemistry->SN0_XO [iSN] = 5.11524e-01; + my_chemistry->SN0_XMg[iSN] = 3.46246e-02; + my_chemistry->SN0_XAl[iSN] = 3.07922e-03; + my_chemistry->SN0_XSi[iSN] = 3.76121e-02; + my_chemistry->SN0_XS [iSN] = 2.21374e-02; + my_chemistry->SN0_XFe[iSN] = 6.77017e-02; - my_chemistry->SN0_fC [iSN] = 3.67798e-02; - my_chemistry->SN0_fO [iSN] = 2.13971e-01; - my_chemistry->SN0_fMg[iSN] = 3.74153e-04; - my_chemistry->SN0_fAl[iSN] = 2.85361e-03; - my_chemistry->SN0_fSi[iSN] = 1.28521e-02; + my_chemistry->SN0_fC [iSN] = 5.01317e-02; + my_chemistry->SN0_fO [iSN] = 2.78491e-01; + my_chemistry->SN0_fMg[iSN] = 0.00000e+00; + my_chemistry->SN0_fAl[iSN] = 3.07922e-03; + my_chemistry->SN0_fSi[iSN] = 3.50813e-03; my_chemistry->SN0_fS [iSN] = 0.00000e+00; - my_chemistry->SN0_fFe[iSN] = 3.21053e-02; + my_chemistry->SN0_fFe[iSN] = 1.66568e-04; - my_chemistry->SN0_fFeM [iSN] = 1.26500e-02; - my_chemistry->SN0_fMg2SiO4 [iSN] = 7.72550e-02; - my_chemistry->SN0_fMgSiO3 [iSN] = 2.34078e-02; - my_chemistry->SN0_fFeS [iSN] = 2.84500e-02; - my_chemistry->SN0_freforg [iSN] = 1.76500e-01; - my_chemistry->SN0_fvolorg [iSN] = 3.01000e-02; - my_chemistry->SN0_fH2Oice [iSN] = 5.95000e-02; + my_chemistry->SN0_fFeM [iSN] = 1.35403e-02; + my_chemistry->SN0_fMg2SiO4 [iSN] = 1.36165e-01; + my_chemistry->SN0_fMgSiO3 [iSN] = 3.84003e-02; + my_chemistry->SN0_fFeS [iSN] = 3.04389e-02; + my_chemistry->SN0_freforg [iSN] = 1.86114e-01; + my_chemistry->SN0_fvolorg [iSN] = 3.81956e-02; + my_chemistry->SN0_fH2Oice [iSN] = 6.33011e-02; itab0 = 3 * iSN; - my_chemistry->SN0_r0FeM [itab0 + 0] = 5.96513e-07; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 5.96513e-07; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 5.96513e-07; - my_chemistry->SN0_r0FeS [itab0 + 0] = 5.96513e-07; - my_chemistry->SN0_r0reforg [itab0 + 0] = 5.96513e-07; - my_chemistry->SN0_r0volorg [itab0 + 0] = 5.96513e-07; - my_chemistry->SN0_r0H2Oice [itab0 + 0] = 5.96513e-07; + my_chemistry->SN0_r0FeM [itab0 + 0] = 8.33039e-07; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 8.33039e-07; + my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 8.33039e-07; + my_chemistry->SN0_r0FeS [itab0 + 0] = 8.33039e-07; + my_chemistry->SN0_r0reforg [itab0 + 0] = 8.33039e-07; + my_chemistry->SN0_r0volorg [itab0 + 0] = 8.33039e-07; + my_chemistry->SN0_r0H2Oice [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0FeM [itab0 + 1] = 6.07277e-13; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 6.07277e-13; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 6.07277e-13; - my_chemistry->SN0_r0FeS [itab0 + 1] = 6.07277e-13; - my_chemistry->SN0_r0reforg [itab0 + 1] = 6.07277e-13; - my_chemistry->SN0_r0volorg [itab0 + 1] = 6.07277e-13; - my_chemistry->SN0_r0H2Oice [itab0 + 1] = 6.07277e-13; + my_chemistry->SN0_r0FeM [itab0 + 1] = 1.16161e-12; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 1.16161e-12; + my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.16161e-12; + my_chemistry->SN0_r0FeS [itab0 + 1] = 1.16161e-12; + my_chemistry->SN0_r0reforg [itab0 + 1] = 1.16161e-12; + my_chemistry->SN0_r0volorg [itab0 + 1] = 1.16161e-12; + my_chemistry->SN0_r0H2Oice [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0FeM [itab0 + 2] = 4.67041e-18; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 4.67041e-18; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 4.67041e-18; - my_chemistry->SN0_r0FeS [itab0 + 2] = 4.67041e-18; - my_chemistry->SN0_r0reforg [itab0 + 2] = 4.67041e-18; - my_chemistry->SN0_r0volorg [itab0 + 2] = 4.67041e-18; - my_chemistry->SN0_r0H2Oice [itab0 + 2] = 4.67041e-18; + my_chemistry->SN0_r0FeM [itab0 + 2] = 8.21384e-18; + my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 8.21384e-18; + my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 8.21384e-18; + my_chemistry->SN0_r0FeS [itab0 + 2] = 8.21384e-18; + my_chemistry->SN0_r0reforg [itab0 + 2] = 8.21384e-18; + my_chemistry->SN0_r0volorg [itab0 + 2] = 8.21384e-18; + my_chemistry->SN0_r0H2Oice [itab0 + 2] = 8.21384e-18; NTd = 35; Nmom = 4; double loc_kpFeM[] = - { 1.30430e-04, 5.31340e-10, 1.98301e-14, 1.59852e-18, - 2.29129e-04, 8.35385e-10, 2.75637e-14, 2.11250e-18, - 3.53216e-04, 1.21323e-09, 3.71055e-14, 2.74866e-18, - 5.09338e-04, 1.68619e-09, 4.90080e-14, 3.54272e-18, - 8.28618e-04, 2.51829e-09, 6.45563e-14, 4.41000e-18, - 1.26703e-03, 3.62044e-09, 8.38823e-14, 5.45387e-18, - 1.95271e-03, 5.23604e-09, 1.08396e-13, 6.64648e-18, - 3.02496e-03, 7.61858e-09, 1.40154e-13, 8.04023e-18, - 4.69203e-03, 1.11384e-08, 1.81977e-13, 9.70107e-18, - 7.20037e-03, 1.62175e-08, 2.36858e-13, 1.16972e-17, - 1.10198e-02, 2.36123e-08, 3.09273e-13, 1.40795e-17, - 1.67269e-02, 3.41421e-08, 4.03181e-13, 1.68773e-17, - 2.50075e-02, 4.86519e-08, 5.21973e-13, 2.01145e-17, - 3.68297e-02, 6.81781e-08, 6.69097e-13, 2.38110e-17, - 5.34324e-02, 9.38626e-08, 8.47754e-13, 2.79999e-17, - 7.64568e-02, 1.27041e-07, 1.06095e-12, 3.27107e-17, - 1.08127e-01, 1.69295e-07, 1.31099e-12, 3.79482e-17, - 1.51788e-01, 2.22820e-07, 1.60027e-12, 4.37170e-17, - 2.13148e-01, 2.91499e-07, 1.93544e-12, 5.01260e-17, - 3.03138e-01, 3.83347e-07, 2.33554e-12, 5.75378e-17, - 4.43493e-01, 5.14786e-07, 2.84277e-12, 6.67394e-17, - 6.78284e-01, 7.18720e-07, 3.53915e-12, 7.92205e-17, - 1.09752e+00, 1.06034e-06, 4.57485e-12, 9.76359e-17, - 1.88608e+00, 1.66888e-06, 6.21542e-12, 1.26377e-16, - 3.42167e+00, 2.79956e-06, 8.91305e-12, 1.71690e-16, - 6.46605e+00, 4.95304e-06, 1.34250e-11, 2.41076e-16, - 1.25200e+01, 9.09595e-06, 2.10462e-11, 3.43254e-16, - 2.44413e+01, 1.70443e-05, 3.40461e-11, 4.90414e-16, - 4.74080e+01, 3.20630e-05, 5.63626e-11, 7.02194e-16, - 9.02634e+01, 5.97059e-05, 9.45581e-11, 1.00955e-15, - 1.67218e+02, 1.08895e-04, 1.59071e-10, 1.45834e-15, - 3.00032e+02, 1.93307e-04, 2.65810e-10, 2.11332e-15, - 5.21216e+02, 3.33327e-04, 4.37964e-10, 3.06013e-15, - 8.79824e+02, 5.59172e-04, 7.06983e-10, 4.39101e-15, - 1.45388e+03, 9.17199e-04, 1.11278e-09, 6.16628e-15 }; + { 3.03937e-04, 1.23816e-09, 4.62094e-14, 3.72497e-18, + 5.33931e-04, 1.94666e-09, 6.42306e-14, 4.92267e-18, + 8.23085e-04, 2.82715e-09, 8.64655e-14, 6.40508e-18, + 1.18689e-03, 3.92926e-09, 1.14201e-13, 8.25547e-18, + 1.93090e-03, 5.86828e-09, 1.50433e-13, 1.02764e-17, + 2.95251e-03, 8.43657e-09, 1.95467e-13, 1.27089e-17, + 4.55033e-03, 1.22013e-08, 2.52591e-13, 1.54880e-17, + 7.04895e-03, 1.77533e-08, 3.26595e-13, 1.87358e-17, + 1.09337e-02, 2.59554e-08, 4.24054e-13, 2.26060e-17, + 1.67787e-02, 3.77909e-08, 5.51941e-13, 2.72576e-17, + 2.56790e-02, 5.50228e-08, 7.20688e-13, 3.28090e-17, + 3.89780e-02, 7.95600e-08, 9.39516e-13, 3.93285e-17, + 5.82741e-02, 1.13372e-07, 1.21633e-12, 4.68721e-17, + 8.58228e-02, 1.58873e-07, 1.55917e-12, 5.54857e-17, + 1.24511e-01, 2.18724e-07, 1.97549e-12, 6.52470e-17, + 1.78164e-01, 2.96038e-07, 2.47229e-12, 7.62244e-17, + 2.51965e-01, 3.94501e-07, 3.05495e-12, 8.84292e-17, + 3.53706e-01, 5.19228e-07, 3.72904e-12, 1.01872e-16, + 4.96690e-01, 6.79268e-07, 4.51008e-12, 1.16807e-16, + 7.06391e-01, 8.93298e-07, 5.44240e-12, 1.34078e-16, + 1.03345e+00, 1.19958e-06, 6.62440e-12, 1.55520e-16, + 1.58058e+00, 1.67481e-06, 8.24715e-12, 1.84604e-16, + 2.55750e+00, 2.47088e-06, 1.06606e-11, 2.27517e-16, + 4.39505e+00, 3.88891e-06, 1.44836e-11, 2.94492e-16, + 7.97338e+00, 6.52370e-06, 2.07697e-11, 4.00081e-16, + 1.50676e+01, 1.15419e-05, 3.12837e-11, 5.61771e-16, + 2.91750e+01, 2.11959e-05, 4.90431e-11, 7.99872e-16, + 5.69546e+01, 3.97177e-05, 7.93362e-11, 1.14279e-15, + 1.10473e+02, 7.47151e-05, 1.31340e-10, 1.63629e-15, + 2.10337e+02, 1.39130e-04, 2.20345e-10, 2.35251e-15, + 3.89661e+02, 2.53753e-04, 3.70677e-10, 3.39830e-15, + 6.99152e+02, 4.50456e-04, 6.19407e-10, 4.92457e-15, + 1.21457e+03, 7.76739e-04, 1.02057e-09, 7.13090e-15, + 2.05022e+03, 1.30302e-03, 1.64745e-09, 1.02322e-14, + 3.38793e+03, 2.13731e-03, 2.59306e-09, 1.43690e-14 }; double loc_kpMg2SiO4[] = - { 1.05240e-01, 6.27771e-08, 6.39099e-14, 4.91532e-19, - 1.32588e-01, 7.90903e-08, 8.05177e-14, 6.19290e-19, - 1.67016e-01, 9.96275e-08, 1.01426e-13, 7.80127e-19, - 2.10360e-01, 1.25482e-07, 1.27747e-13, 9.82610e-19, - 2.71887e-01, 1.62184e-07, 1.65113e-13, 1.27022e-18, - 3.55694e-01, 2.12176e-07, 2.16010e-13, 1.66207e-18, - 4.84932e-01, 2.89269e-07, 2.94500e-13, 2.26665e-18, - 6.99767e-01, 4.17421e-07, 4.24980e-13, 3.27263e-18, - 1.05860e+00, 6.31468e-07, 6.42933e-13, 4.95544e-18, - 1.62902e+00, 9.71733e-07, 9.89438e-13, 7.63571e-18, - 2.54260e+00, 1.51670e-06, 1.54449e-12, 1.19428e-17, - 3.96488e+00, 2.36512e-06, 2.40885e-12, 1.86847e-17, - 6.10630e+00, 3.64252e-06, 3.71075e-12, 2.89195e-17, - 9.28766e+00, 5.54029e-06, 5.64616e-12, 4.43270e-17, - 1.39265e+01, 8.30751e-06, 8.47077e-12, 6.71939e-17, - 2.05383e+01, 1.22517e-05, 1.25008e-11, 1.00366e-16, - 3.00650e+01, 1.79350e-05, 1.83137e-11, 1.48690e-16, - 4.55104e+01, 2.71495e-05, 2.77463e-11, 2.26859e-16, - 7.47844e+01, 4.46146e-05, 4.56297e-11, 3.72804e-16, - 1.29622e+02, 7.73315e-05, 7.91152e-11, 6.40757e-16, - 2.14823e+02, 1.28164e-04, 1.31117e-10, 1.04990e-15, - 3.20006e+02, 1.90920e-04, 1.95325e-10, 1.55000e-15, - 4.29776e+02, 2.56416e-04, 2.62394e-10, 2.07061e-15, - 5.30845e+02, 3.16725e-04, 3.24202e-10, 2.54843e-15, - 5.99715e+02, 3.57822e-04, 3.66322e-10, 2.86916e-15, - 6.06559e+02, 3.61909e-04, 3.70505e-10, 2.89279e-15, - 5.43284e+02, 3.24157e-04, 3.31844e-10, 2.58560e-15, - 4.33563e+02, 2.58692e-04, 2.64832e-10, 2.06218e-15, - 3.13333e+02, 1.86956e-04, 1.91418e-10, 1.49179e-15, - 2.09019e+02, 1.24717e-04, 1.27734e-10, 9.97976e-16, - 1.31155e+02, 7.82594e-05, 8.02137e-11, 6.30321e-16, - 7.90755e+01, 4.71905e-05, 4.84893e-11, 3.87342e-16, - 4.73510e+01, 2.82726e-05, 2.92878e-11, 2.45620e-16, - 2.96622e+01, 1.77362e-05, 1.87495e-11, 1.75092e-16, - 2.05084e+01, 1.23003e-05, 1.34724e-11, 1.46131e-16 }; + { 2.45237e-01, 1.46287e-07, 1.48927e-13, 1.14540e-18, + 3.08964e-01, 1.84301e-07, 1.87627e-13, 1.44311e-18, + 3.89192e-01, 2.32158e-07, 2.36348e-13, 1.81790e-18, + 4.90193e-01, 2.92406e-07, 2.97684e-13, 2.28974e-18, + 6.33568e-01, 3.77932e-07, 3.84757e-13, 2.95995e-18, + 8.28859e-01, 4.94426e-07, 5.03359e-13, 3.87306e-18, + 1.13002e+00, 6.74071e-07, 6.86261e-13, 5.28188e-18, + 1.63064e+00, 9.72699e-07, 9.90315e-13, 7.62608e-18, + 2.46680e+00, 1.47148e-06, 1.49820e-12, 1.15475e-17, + 3.79604e+00, 2.26439e-06, 2.30565e-12, 1.77932e-17, + 5.92492e+00, 3.53430e-06, 3.59906e-12, 2.78297e-17, + 9.23920e+00, 5.51134e-06, 5.61323e-12, 4.35401e-17, + 1.42293e+01, 8.48802e-06, 8.64701e-12, 6.73899e-17, + 2.16427e+01, 1.29103e-05, 1.31570e-11, 1.03293e-16, + 3.24523e+01, 1.93586e-05, 1.97391e-11, 1.56579e-16, + 4.78595e+01, 2.85497e-05, 2.91302e-11, 2.33879e-16, + 7.00593e+01, 4.17932e-05, 4.26757e-11, 3.46486e-16, + 1.06051e+02, 6.32653e-05, 6.46560e-11, 5.28640e-16, + 1.74267e+02, 1.03964e-04, 1.06329e-10, 8.68729e-16, + 3.02053e+02, 1.80203e-04, 1.84359e-10, 1.49313e-15, + 5.00593e+02, 2.98655e-04, 3.05537e-10, 2.44653e-15, + 7.45698e+02, 4.44894e-04, 4.55158e-10, 3.61190e-15, + 1.00149e+03, 5.97517e-04, 6.11446e-10, 4.82507e-15, + 1.23701e+03, 7.38051e-04, 7.55475e-10, 5.93849e-15, + 1.39749e+03, 8.33819e-04, 8.53626e-10, 6.68589e-15, + 1.41344e+03, 8.43342e-04, 8.63374e-10, 6.74095e-15, + 1.26599e+03, 7.55370e-04, 7.73283e-10, 6.02512e-15, + 1.01032e+03, 6.02819e-04, 6.17127e-10, 4.80541e-15, + 7.30148e+02, 4.35656e-04, 4.46054e-10, 3.47626e-15, + 4.87070e+02, 2.90623e-04, 2.97653e-10, 2.32554e-15, + 3.05625e+02, 1.82365e-04, 1.86919e-10, 1.46881e-15, + 1.84266e+02, 1.09966e-04, 1.12993e-10, 9.02608e-16, + 1.10340e+02, 6.58826e-05, 6.82482e-11, 5.72358e-16, + 6.91207e+01, 4.13300e-05, 4.36913e-11, 4.08010e-16, + 4.77899e+01, 2.86629e-05, 3.13943e-11, 3.40524e-16 }; double loc_kpMgSiO3[] = - { 2.19890e-02, 1.31167e-08, 1.33534e-14, 1.02704e-19, - 3.90612e-02, 2.33006e-08, 2.37212e-14, 1.82466e-19, - 6.05539e-02, 3.61212e-08, 3.67734e-14, 2.82880e-19, - 8.76116e-02, 5.22615e-08, 5.32052e-14, 4.09294e-19, - 1.43288e-01, 8.54730e-08, 8.70175e-14, 6.69557e-19, - 2.19266e-01, 1.30795e-07, 1.33160e-13, 1.02481e-18, - 3.36256e-01, 2.00581e-07, 2.04210e-13, 1.57209e-18, - 5.14336e-01, 3.06808e-07, 3.12369e-13, 2.40616e-18, - 7.97217e-01, 4.75551e-07, 4.84198e-13, 3.73391e-18, - 1.25414e+00, 7.48113e-07, 7.61781e-13, 5.88449e-18, - 2.03450e+00, 1.21361e-06, 1.23596e-12, 9.57387e-18, - 3.34648e+00, 1.99623e-06, 2.03345e-12, 1.58231e-17, - 5.45894e+00, 3.25637e-06, 3.31827e-12, 2.60071e-17, - 8.82118e+00, 5.26205e-06, 5.36506e-12, 4.25196e-17, - 1.41825e+01, 8.46030e-06, 8.63222e-12, 6.93698e-17, - 2.28420e+01, 1.36261e-05, 1.39137e-11, 1.13219e-16, - 3.71179e+01, 2.21427e-05, 2.26256e-11, 1.85457e-16, - 6.14282e+01, 3.66458e-05, 3.74669e-11, 3.07265e-16, - 1.03848e+02, 6.19534e-05, 6.33677e-11, 5.16592e-16, - 1.75508e+02, 1.04708e-04, 1.07113e-10, 8.63798e-16, - 2.82064e+02, 1.68281e-04, 1.72127e-10, 1.37087e-15, - 4.14525e+02, 2.47311e-04, 2.52921e-10, 1.99251e-15, - 5.59978e+02, 3.34094e-04, 3.41607e-10, 2.66619e-15, - 7.11046e+02, 4.24227e-04, 4.33549e-10, 3.34899e-15, - 8.40834e+02, 5.01656e-04, 5.12219e-10, 3.90956e-15, - 8.95347e+02, 5.34170e-04, 5.44854e-10, 4.11114e-15, - 8.40441e+02, 5.01402e-04, 5.10967e-10, 3.82041e-15, - 6.96716e+02, 4.15650e-04, 4.23291e-10, 3.14495e-15, - 5.18221e+02, 3.09159e-04, 3.14701e-10, 2.32920e-15, - 3.52877e+02, 2.10517e-04, 2.14237e-10, 1.58263e-15, - 2.24222e+02, 1.33765e-04, 1.36121e-10, 1.00532e-15, - 1.35142e+02, 8.06226e-05, 8.20557e-11, 6.07000e-16, - 7.83157e+01, 4.67229e-05, 4.75805e-11, 3.53550e-16, - 4.41588e+01, 2.63472e-05, 2.68686e-11, 2.01632e-16, - 2.45975e+01, 1.46840e-05, 1.50416e-11, 1.15161e-16 }; + { 5.12401e-02, 3.05654e-08, 3.11170e-14, 2.39327e-19, + 9.10229e-02, 5.42964e-08, 5.52765e-14, 4.25193e-19, + 1.41106e-01, 8.41719e-08, 8.56916e-14, 6.59185e-19, + 2.04158e-01, 1.21783e-07, 1.23982e-13, 9.53762e-19, + 3.33897e-01, 1.99174e-07, 2.02773e-13, 1.56024e-18, + 5.10947e-01, 3.04787e-07, 3.10298e-13, 2.38807e-18, + 7.83563e-01, 4.67406e-07, 4.75863e-13, 3.66337e-18, + 1.19854e+00, 7.14943e-07, 7.27902e-13, 5.60698e-18, + 1.85772e+00, 1.10816e-06, 1.12831e-12, 8.70099e-18, + 2.92247e+00, 1.74330e-06, 1.77515e-12, 1.37124e-17, + 4.74091e+00, 2.82803e-06, 2.88010e-12, 2.23096e-17, + 7.79816e+00, 4.65174e-06, 4.73847e-12, 3.68720e-17, + 1.27207e+01, 7.58818e-06, 7.73243e-12, 6.06033e-17, + 2.05556e+01, 1.22619e-05, 1.25020e-11, 9.90816e-17, + 3.30490e+01, 1.97147e-05, 2.01153e-11, 1.61650e-16, + 5.32277e+01, 3.17524e-05, 3.24225e-11, 2.63830e-16, + 8.64944e+01, 5.15982e-05, 5.27236e-11, 4.32162e-16, + 1.43144e+02, 8.53944e-05, 8.73076e-11, 7.16006e-16, + 2.41992e+02, 1.44367e-04, 1.47663e-10, 1.20379e-15, + 4.08980e+02, 2.43996e-04, 2.49602e-10, 2.01287e-15, + 6.57282e+02, 3.92138e-04, 4.01100e-10, 3.19447e-15, + 9.65951e+02, 5.76298e-04, 5.89371e-10, 4.64306e-15, + 1.30489e+03, 7.78527e-04, 7.96032e-10, 6.21292e-15, + 1.65692e+03, 9.88559e-04, 1.01028e-09, 7.80402e-15, + 1.95936e+03, 1.16899e-03, 1.19360e-09, 9.11030e-15, + 2.08639e+03, 1.24475e-03, 1.26965e-09, 9.58003e-15, + 1.95845e+03, 1.16840e-03, 1.19068e-09, 8.90255e-15, + 1.62353e+03, 9.68572e-04, 9.86379e-10, 7.32855e-15, + 1.20759e+03, 7.20421e-04, 7.33336e-10, 5.42763e-15, + 8.22295e+02, 4.90559e-04, 4.99228e-10, 3.68795e-15, + 5.22496e+02, 3.11708e-04, 3.17198e-10, 2.34267e-15, + 3.14915e+02, 1.87872e-04, 1.91211e-10, 1.41447e-15, + 1.82496e+02, 1.08876e-04, 1.10875e-10, 8.23864e-16, + 1.02901e+02, 6.13959e-05, 6.26109e-11, 4.69856e-16, + 5.73186e+01, 3.42174e-05, 3.50508e-11, 2.68356e-16 }; double loc_kpFeS[] = - { 5.18081e-02, 3.09056e-08, 3.15536e-14, 2.55451e-19, - 9.98886e-02, 5.95873e-08, 6.08236e-14, 4.90801e-19, - 1.60418e-01, 9.56954e-08, 9.76723e-14, 7.87070e-19, - 2.36621e-01, 1.41153e-07, 1.44062e-13, 1.16004e-18, - 3.67285e-01, 2.19099e-07, 2.23657e-13, 1.80739e-18, - 5.36224e-01, 3.19878e-07, 3.26595e-13, 2.64858e-18, - 7.64199e-01, 4.55877e-07, 4.65600e-13, 3.79872e-18, - 1.04970e+00, 6.26194e-07, 6.39926e-13, 5.27962e-18, - 1.38080e+00, 8.23723e-07, 8.42640e-13, 7.09165e-18, - 1.74373e+00, 1.04025e-06, 1.06569e-12, 9.22273e-18, - 2.10311e+00, 1.25467e-06, 1.28789e-12, 1.15594e-17, - 2.42145e+00, 1.44464e-06, 1.48635e-12, 1.38704e-17, - 2.66811e+00, 1.59187e-06, 1.64217e-12, 1.59102e-17, - 2.81619e+00, 1.68035e-06, 1.73955e-12, 1.75270e-17, - 2.89837e+00, 1.72969e-06, 1.80268e-12, 1.91889e-17, - 3.07995e+00, 1.83884e-06, 1.94597e-12, 2.28108e-17, - 3.69399e+00, 2.20710e-06, 2.39644e-12, 3.19549e-17, - 5.05369e+00, 3.02203e-06, 3.37483e-12, 5.03008e-17, - 7.07163e+00, 4.23319e-06, 4.91236e-12, 8.36979e-17, - 9.18967e+00, 5.51339e-06, 6.98839e-12, 1.55154e-16, - 1.08039e+01, 6.51085e-06, 9.80480e-12, 3.11309e-16, - 1.16653e+01, 7.07861e-06, 1.34863e-11, 5.80506e-16, - 1.18971e+01, 7.28063e-06, 1.75840e-11, 9.22285e-16, - 1.17678e+01, 7.26351e-06, 2.12165e-11, 1.24448e-15, - 1.15106e+01, 7.15870e-06, 2.37410e-11, 1.47326e-15, - 1.12540e+01, 7.04927e-06, 2.51897e-11, 1.59758e-15, - 1.11019e+01, 7.06114e-06, 2.67171e-11, 1.67380e-15, - 1.16443e+01, 7.90170e-06, 3.32327e-11, 1.85854e-15, - 1.58379e+01, 1.22123e-05, 5.53190e-11, 2.32788e-15, - 3.34228e+01, 2.75974e-05, 1.10744e-10, 3.17304e-15, - 8.41476e+01, 6.85327e-05, 2.24581e-10, 4.45916e-15, - 1.92145e+02, 1.51181e-04, 4.15956e-10, 6.17967e-15, - 3.75602e+02, 2.86223e-04, 6.89091e-10, 8.25854e-15, - 6.44129e+02, 4.77993e-04, 1.03771e-09, 1.06003e-14, - 1.00286e+03, 7.27672e-04, 1.45101e-09, 1.30982e-14 }; + { 1.20726e-01, 7.20182e-08, 7.35280e-14, 5.95267e-19, + 2.32766e-01, 1.38854e-07, 1.41735e-13, 1.14369e-18, + 3.73816e-01, 2.22995e-07, 2.27602e-13, 1.83408e-18, + 5.51388e-01, 3.28923e-07, 3.35702e-13, 2.70320e-18, + 8.55868e-01, 5.10557e-07, 5.21179e-13, 4.21168e-18, + 1.24954e+00, 7.45400e-07, 7.61051e-13, 6.17189e-18, + 1.78078e+00, 1.06231e-06, 1.08497e-12, 8.85200e-18, + 2.44607e+00, 1.45920e-06, 1.49119e-12, 1.23029e-17, + 3.21763e+00, 1.91949e-06, 1.96357e-12, 1.65254e-17, + 4.06334e+00, 2.42404e-06, 2.48333e-12, 2.14914e-17, + 4.90080e+00, 2.92371e-06, 3.00112e-12, 2.69365e-17, + 5.64261e+00, 3.36638e-06, 3.46359e-12, 3.23217e-17, + 6.21740e+00, 3.70948e-06, 3.82669e-12, 3.70749e-17, + 6.56246e+00, 3.91565e-06, 4.05361e-12, 4.08425e-17, + 6.75396e+00, 4.03063e-06, 4.20072e-12, 4.47151e-17, + 7.17709e+00, 4.28498e-06, 4.53461e-12, 5.31551e-17, + 8.60795e+00, 5.14313e-06, 5.58433e-12, 7.44632e-17, + 1.17764e+01, 7.04212e-06, 7.86423e-12, 1.17214e-16, + 1.64787e+01, 9.86444e-06, 1.14471e-11, 1.95038e-16, + 2.14143e+01, 1.28476e-05, 1.62848e-11, 3.61550e-16, + 2.51760e+01, 1.51720e-05, 2.28477e-11, 7.25431e-16, + 2.71833e+01, 1.64950e-05, 3.14267e-11, 1.35273e-15, + 2.77234e+01, 1.69657e-05, 4.09753e-11, 2.14916e-15, + 2.74221e+01, 1.69259e-05, 4.94400e-11, 2.89997e-15, + 2.68227e+01, 1.66816e-05, 5.53227e-11, 3.43309e-15, + 2.62247e+01, 1.64266e-05, 5.86985e-11, 3.72279e-15, + 2.58704e+01, 1.64543e-05, 6.22578e-11, 3.90038e-15, + 2.71342e+01, 1.84130e-05, 7.74409e-11, 4.33089e-15, + 3.69065e+01, 2.84578e-05, 1.28908e-10, 5.42457e-15, + 7.78838e+01, 6.43091e-05, 2.58063e-10, 7.39401e-15, + 1.96086e+02, 1.59699e-04, 5.23332e-10, 1.03910e-14, + 4.47749e+02, 3.52292e-04, 9.69286e-10, 1.44002e-14, + 8.75250e+02, 6.66973e-04, 1.60576e-09, 1.92445e-14, + 1.50099e+03, 1.11385e-03, 2.41814e-09, 2.47015e-14, + 2.33693e+03, 1.69566e-03, 3.38124e-09, 3.05222e-14 }; double loc_kpreforg[] = - { 2.06040e-02, 1.22906e-08, 1.25123e-14, 9.62309e-20, - 3.10172e-02, 1.85022e-08, 1.88361e-14, 1.44870e-19, - 4.41266e-02, 2.63221e-08, 2.67972e-14, 2.06103e-19, - 6.06305e-02, 3.61669e-08, 3.68196e-14, 2.83191e-19, - 1.02892e-01, 6.13767e-08, 6.24847e-14, 4.80647e-19, - 1.78841e-01, 1.06681e-07, 1.08608e-13, 8.35547e-19, - 3.59631e-01, 2.14525e-07, 2.18401e-13, 1.68050e-18, - 7.52645e-01, 4.48963e-07, 4.57081e-13, 3.51779e-18, - 1.44627e+00, 8.62723e-07, 8.78340e-13, 6.76204e-18, - 2.51495e+00, 1.50020e-06, 1.52738e-12, 1.17637e-17, - 4.15790e+00, 2.48025e-06, 2.52529e-12, 1.94638e-17, - 6.69689e+00, 3.99479e-06, 4.06759e-12, 3.13913e-17, - 1.08196e+01, 6.45405e-06, 6.57238e-12, 5.08285e-17, - 1.76296e+01, 1.05164e-05, 1.07107e-11, 8.30584e-17, - 2.78127e+01, 1.65908e-05, 1.69007e-11, 1.31545e-16, - 4.26522e+01, 2.54430e-05, 2.59264e-11, 2.02994e-16, - 6.63436e+01, 3.95756e-05, 4.03456e-11, 3.18480e-16, - 1.04954e+02, 6.26082e-05, 6.38576e-11, 5.08480e-16, - 1.62606e+02, 9.70003e-05, 9.89839e-11, 7.94813e-16, - 2.39995e+02, 1.43167e-04, 1.46174e-10, 1.18459e-15, - 3.37441e+02, 2.01300e-04, 2.05672e-10, 1.68597e-15, - 4.54301e+02, 2.71016e-04, 2.77143e-10, 2.30297e-15, - 5.78693e+02, 3.45230e-04, 3.53387e-10, 2.98102e-15, - 6.85336e+02, 4.08859e-04, 4.19033e-10, 3.59755e-15, - 7.52529e+02, 4.48961e-04, 4.60927e-10, 4.05097e-15, - 7.76926e+02, 4.63543e-04, 4.77157e-10, 4.33648e-15, - 7.71076e+02, 4.60098e-04, 4.75673e-10, 4.54558e-15, - 7.56728e+02, 4.51618e-04, 4.70446e-10, 4.85787e-15, - 7.56433e+02, 4.51580e-04, 4.76199e-10, 5.48327e-15, - 7.76735e+02, 4.63900e-04, 4.97556e-10, 6.52308e-15, - 8.02682e+02, 4.79664e-04, 5.25668e-10, 7.93935e-15, - 8.14665e+02, 4.87188e-04, 5.49384e-10, 9.73504e-15, - 8.06226e+02, 4.82682e-04, 5.67786e-10, 1.22371e-14, - 7.88025e+02, 4.72707e-04, 5.97169e-10, 1.66642e-14, - 7.89589e+02, 4.75599e-04, 6.91379e-10, 2.75114e-14 }; + { 4.68555e-02, 2.79499e-08, 2.84543e-14, 2.18837e-19, + 6.66016e-02, 3.97287e-08, 4.04457e-14, 3.11065e-19, + 9.14604e-02, 5.45574e-08, 5.55420e-14, 4.27173e-19, + 1.22756e-01, 7.32255e-08, 7.45471e-14, 5.73344e-19, + 2.39395e-01, 1.42802e-07, 1.45382e-13, 1.11857e-18, + 4.33638e-01, 2.58671e-07, 2.63349e-13, 2.02683e-18, + 8.54269e-01, 5.09583e-07, 5.18807e-13, 3.99441e-18, + 1.71749e+00, 1.02450e-06, 1.04308e-12, 8.03545e-18, + 3.29447e+00, 1.96520e-06, 2.00091e-12, 1.54275e-17, + 5.86107e+00, 3.49621e-06, 3.55997e-12, 2.74796e-17, + 9.98591e+00, 5.95675e-06, 6.06595e-12, 4.69112e-17, + 1.64428e+01, 9.80839e-06, 9.98976e-12, 7.74960e-17, + 2.63091e+01, 1.56939e-05, 1.59880e-11, 1.24634e-16, + 4.13343e+01, 2.46568e-05, 2.51287e-11, 1.97408e-16, + 6.41346e+01, 3.82579e-05, 3.90120e-11, 3.09791e-16, + 9.87636e+01, 5.89156e-05, 6.01167e-11, 4.83037e-16, + 1.51958e+02, 9.06488e-05, 9.25564e-11, 7.50644e-16, + 2.34417e+02, 1.39841e-04, 1.42858e-10, 1.16365e-15, + 3.57697e+02, 2.13387e-04, 2.18076e-10, 1.77561e-15, + 5.28819e+02, 3.15479e-04, 3.22528e-10, 2.61825e-15, + 7.52235e+02, 4.48774e-04, 4.59023e-10, 3.71332e-15, + 1.02632e+03, 6.12308e-04, 6.26695e-10, 5.05587e-15, + 1.32111e+03, 7.88218e-04, 8.07423e-10, 6.50989e-15, + 1.57574e+03, 9.40185e-04, 9.64291e-10, 7.80218e-15, + 1.73868e+03, 1.03748e-03, 1.06621e-09, 8.71453e-15, + 1.80162e+03, 1.07516e-03, 1.10855e-09, 9.23861e-15, + 1.79360e+03, 1.07058e-03, 1.10965e-09, 9.55041e-15, + 1.76388e+03, 1.05316e-03, 1.10040e-09, 9.92949e-15, + 1.76147e+03, 1.05218e-03, 1.11104e-09, 1.06225e-14, + 1.80062e+03, 1.07614e-03, 1.14939e-09, 1.16303e-14, + 1.85114e+03, 1.10702e-03, 1.19518e-09, 1.26854e-14, + 1.87614e+03, 1.12283e-03, 1.22470e-09, 1.35171e-14, + 1.86911e+03, 1.11985e-03, 1.23456e-09, 1.40796e-14, + 1.85783e+03, 1.11511e-03, 1.24487e-09, 1.45610e-14, + 1.90737e+03, 1.14893e-03, 1.30468e-09, 1.53873e-14 }; double loc_kpvolorg[] = - { 3.09060e-02, 1.84358e-08, 1.87685e-14, 1.44346e-19, - 4.65259e-02, 2.77533e-08, 2.82542e-14, 2.17305e-19, - 6.61903e-02, 3.94834e-08, 4.01959e-14, 3.09156e-19, - 9.09462e-02, 5.42506e-08, 5.52297e-14, 4.24788e-19, - 1.54336e-01, 9.20637e-08, 9.37258e-14, 7.20973e-19, - 2.68258e-01, 1.60020e-07, 1.62910e-13, 1.25333e-18, - 5.39451e-01, 3.21790e-07, 3.27604e-13, 2.52078e-18, - 1.12901e+00, 6.73472e-07, 6.85645e-13, 5.27669e-18, - 2.16946e+00, 1.29411e-06, 1.31753e-12, 1.01431e-17, - 3.77243e+00, 2.25031e-06, 2.29108e-12, 1.76456e-17, - 6.23690e+00, 3.72040e-06, 3.78796e-12, 2.91958e-17, - 1.00453e+01, 5.99215e-06, 6.10136e-12, 4.70874e-17, - 1.62299e+01, 9.68138e-06, 9.85883e-12, 7.62425e-17, - 2.64440e+01, 1.57743e-05, 1.60659e-11, 1.24588e-16, - 4.17191e+01, 2.48862e-05, 2.53510e-11, 1.97316e-16, - 6.39789e+01, 3.81648e-05, 3.88899e-11, 3.04490e-16, - 9.95142e+01, 5.93628e-05, 6.05183e-11, 4.77730e-16, - 1.57431e+02, 9.39122e-05, 9.57858e-11, 7.62712e-16, - 2.43910e+02, 1.45501e-04, 1.48476e-10, 1.19221e-15, - 3.59990e+02, 2.14748e-04, 2.19260e-10, 1.77688e-15, - 5.06169e+02, 3.01954e-04, 3.08513e-10, 2.52899e-15, - 6.81452e+02, 4.06524e-04, 4.15715e-10, 3.45444e-15, - 8.68039e+02, 5.17844e-04, 5.30081e-10, 4.47152e-15, - 1.02803e+03, 6.13305e-04, 6.28558e-10, 5.39627e-15, - 1.12882e+03, 6.73455e-04, 6.91398e-10, 6.07655e-15, - 1.16536e+03, 6.95299e-04, 7.15720e-10, 6.50460e-15, - 1.15660e+03, 6.90142e-04, 7.13508e-10, 6.81831e-15, - 1.13512e+03, 6.77442e-04, 7.05686e-10, 7.28692e-15, - 1.13466e+03, 6.77374e-04, 7.14294e-10, 8.22459e-15, - 1.16510e+03, 6.95846e-04, 7.46329e-10, 9.78456e-15, - 1.20404e+03, 7.19503e-04, 7.88503e-10, 1.19091e-14, - 1.22199e+03, 7.30781e-04, 8.24076e-10, 1.46024e-14, - 1.20933e+03, 7.24016e-04, 8.51678e-10, 1.83557e-14, - 1.18204e+03, 7.09064e-04, 8.95757e-10, 2.49963e-14, - 1.18438e+03, 7.13395e-04, 1.03706e-09, 4.12673e-14 }; + { 7.02832e-02, 4.19249e-08, 4.26814e-14, 3.28255e-19, + 9.99024e-02, 5.95931e-08, 6.06685e-14, 4.66597e-19, + 1.37191e-01, 8.18361e-08, 8.33130e-14, 6.40759e-19, + 1.84134e-01, 1.09838e-07, 1.11821e-13, 8.60016e-19, + 3.59093e-01, 2.14204e-07, 2.18074e-13, 1.67786e-18, + 6.50459e-01, 3.88007e-07, 3.95023e-13, 3.04025e-18, + 1.28140e+00, 7.64376e-07, 7.78212e-13, 5.99162e-18, + 2.57622e+00, 1.53675e-06, 1.56462e-12, 1.20532e-17, + 4.94170e+00, 2.94779e-06, 3.00137e-12, 2.31413e-17, + 8.79162e+00, 5.24433e-06, 5.33996e-12, 4.12194e-17, + 1.49789e+01, 8.93514e-06, 9.09893e-12, 7.03669e-17, + 2.46641e+01, 1.47126e-05, 1.49846e-11, 1.16244e-16, + 3.94637e+01, 2.35409e-05, 2.39820e-11, 1.86951e-16, + 6.20013e+01, 3.69851e-05, 3.76930e-11, 2.96113e-16, + 9.62020e+01, 5.73870e-05, 5.85180e-11, 4.64688e-16, + 1.48145e+02, 8.83735e-05, 9.01751e-11, 7.24557e-16, + 2.27937e+02, 1.35973e-04, 1.38835e-10, 1.12597e-15, + 3.51626e+02, 2.09762e-04, 2.14288e-10, 1.74548e-15, + 5.36545e+02, 3.20081e-04, 3.27114e-10, 2.66341e-15, + 7.93228e+02, 4.73218e-04, 4.83793e-10, 3.92738e-15, + 1.12835e+03, 6.73161e-04, 6.88534e-10, 5.56999e-15, + 1.53947e+03, 9.18463e-04, 9.40042e-10, 7.58380e-15, + 1.98167e+03, 1.18233e-03, 1.21114e-09, 9.76484e-15, + 2.36362e+03, 1.41028e-03, 1.44644e-09, 1.17033e-14, + 2.60802e+03, 1.55622e-03, 1.59931e-09, 1.30718e-14, + 2.70242e+03, 1.61274e-03, 1.66283e-09, 1.38579e-14, + 2.69039e+03, 1.60586e-03, 1.66448e-09, 1.43256e-14, + 2.64583e+03, 1.57974e-03, 1.65060e-09, 1.48942e-14, + 2.64222e+03, 1.57827e-03, 1.66657e-09, 1.59338e-14, + 2.70093e+03, 1.61421e-03, 1.72408e-09, 1.74454e-14, + 2.77670e+03, 1.66053e-03, 1.79277e-09, 1.90281e-14, + 2.81420e+03, 1.68424e-03, 1.83704e-09, 2.02756e-14, + 2.80366e+03, 1.67977e-03, 1.85184e-09, 2.11194e-14, + 2.78675e+03, 1.67267e-03, 1.86731e-09, 2.18416e-14, + 2.86105e+03, 1.72339e-03, 1.95702e-09, 2.30809e-14 }; double loc_kpH2Oice[] = - { 2.80870e-02, 1.67543e-08, 1.70566e-14, 1.31182e-19, - 5.19348e-02, 3.09798e-08, 3.15389e-14, 2.42565e-19, - 8.19574e-02, 4.88887e-08, 4.97709e-14, 3.82788e-19, - 1.19754e-01, 7.14347e-08, 7.27237e-14, 5.59319e-19, - 1.76416e-01, 1.05234e-07, 1.07133e-13, 8.23991e-19, - 2.56149e-01, 1.52796e-07, 1.55554e-13, 1.19645e-18, - 3.87933e-01, 2.31408e-07, 2.35585e-13, 1.81214e-18, - 6.29055e-01, 3.75240e-07, 3.82016e-13, 2.93889e-18, - 1.09796e+00, 6.54946e-07, 6.66785e-13, 5.13115e-18, - 2.07518e+00, 1.23787e-06, 1.26027e-12, 9.70221e-18, - 4.29130e+00, 2.55982e-06, 2.60624e-12, 2.00762e-17, - 8.76826e+00, 5.23039e-06, 5.32544e-12, 4.10579e-17, - 1.72105e+01, 1.02663e-05, 1.04536e-11, 8.06990e-17, - 3.30928e+01, 1.97404e-05, 2.01022e-11, 1.55457e-16, - 6.40547e+01, 3.82097e-05, 3.89153e-11, 3.01703e-16, - 1.29251e+02, 7.71005e-05, 7.85355e-11, 6.10578e-16, - 2.51198e+02, 1.49845e-04, 1.52651e-10, 1.18916e-15, - 4.18637e+02, 2.49725e-04, 2.54416e-10, 1.98415e-15, - 5.71959e+02, 3.41185e-04, 3.47614e-10, 2.71369e-15, - 6.52897e+02, 3.89467e-04, 3.96856e-10, 3.10552e-15, - 6.65358e+02, 3.96903e-04, 4.04607e-10, 3.19129e-15, - 6.78662e+02, 4.04846e-04, 4.13133e-10, 3.31856e-15, - 7.61902e+02, 4.54512e-04, 4.64476e-10, 3.81935e-15, - 9.08043e+02, 5.41705e-04, 5.54276e-10, 4.64699e-15, - 1.04093e+03, 6.20992e-04, 6.36107e-10, 5.42049e-15, - 1.09835e+03, 6.55272e-04, 6.72302e-10, 5.85920e-15, - 1.10324e+03, 6.58244e-04, 6.78171e-10, 6.22883e-15, - 1.18299e+03, 7.05990e-04, 7.34385e-10, 7.47991e-15, - 1.47083e+03, 8.78036e-04, 9.24568e-10, 1.05188e-14, - 1.90746e+03, 1.13893e-03, 1.20954e-09, 1.47371e-14, - 2.23175e+03, 1.33271e-03, 1.42153e-09, 1.79048e-14, - 2.23321e+03, 1.33366e-03, 1.42572e-09, 1.82548e-14, - 1.92406e+03, 1.14908e-03, 1.23006e-09, 1.59045e-14, - 1.46424e+03, 8.74490e-04, 9.37092e-10, 1.22069e-14, - 1.01107e+03, 6.03856e-04, 6.47683e-10, 8.49295e-15 }; + { 6.30862e-02, 3.76318e-08, 3.83108e-14, 2.94648e-19, + 1.09691e-01, 6.54321e-08, 6.66131e-14, 5.12363e-19, + 1.68363e-01, 1.00431e-07, 1.02243e-13, 7.86449e-19, + 2.42226e-01, 1.44491e-07, 1.47099e-13, 1.13150e-18, + 3.92991e-01, 2.34424e-07, 2.38657e-13, 1.83595e-18, + 6.03026e-01, 3.59713e-07, 3.66210e-13, 2.81745e-18, + 9.41509e-01, 5.61623e-07, 5.71771e-13, 4.39959e-18, + 1.54206e+00, 9.19862e-07, 9.36500e-13, 7.20849e-18, + 2.75198e+00, 1.64160e-06, 1.67135e-12, 1.28735e-17, + 5.12965e+00, 3.05991e-06, 3.11550e-12, 2.40170e-17, + 9.67703e+00, 5.77249e-06, 5.87767e-12, 4.53565e-17, + 1.70842e+01, 1.01910e-05, 1.03775e-11, 8.02010e-17, + 2.87858e+01, 1.71712e-05, 1.74882e-11, 1.35552e-16, + 5.22985e+01, 3.11971e-05, 3.17818e-11, 2.47506e-16, + 1.08421e+02, 6.46756e-05, 6.59042e-11, 5.15083e-16, + 2.29694e+02, 1.37018e-04, 1.39634e-10, 1.09171e-15, + 4.35888e+02, 2.60019e-04, 2.64976e-10, 2.06803e-15, + 6.94501e+02, 4.14288e-04, 4.22159e-10, 3.28761e-15, + 9.21763e+02, 5.49857e-04, 5.60297e-10, 4.35726e-15, + 1.06208e+03, 6.33565e-04, 6.45702e-10, 5.02330e-15, + 1.17460e+03, 7.00699e-04, 7.14492e-10, 5.57174e-15, + 1.41297e+03, 8.42922e-04, 8.60130e-10, 6.71698e-15, + 1.86068e+03, 1.11004e-03, 1.13311e-09, 8.82123e-15, + 2.38031e+03, 1.42005e-03, 1.44954e-09, 1.12234e-14, + 2.71131e+03, 1.61753e-03, 1.65107e-09, 1.27373e-14, + 2.72120e+03, 1.62346e-03, 1.65757e-09, 1.27900e-14, + 2.53189e+03, 1.51058e-03, 1.54284e-09, 1.19191e-14, + 2.48249e+03, 1.48118e-03, 1.51103e-09, 1.15227e-14, + 2.89111e+03, 1.72503e-03, 1.75260e-09, 1.28501e-14, + 3.66301e+03, 2.18553e-03, 2.21015e-09, 1.55022e-14, + 4.27842e+03, 2.55260e-03, 2.57302e-09, 1.74959e-14, + 4.29745e+03, 2.56387e-03, 2.57944e-09, 1.72213e-14, + 3.71668e+03, 2.21732e-03, 2.22839e-09, 1.47266e-14, + 2.83563e+03, 1.69168e-03, 1.69914e-09, 1.11685e-14, + 1.96048e+03, 1.16958e-03, 1.17438e-09, 7.69912e-15 }; itab0 = Nmom * NTd * iSN; diff --git a/src/clib/calc_rates_metal.c b/src/clib/calc_rates_metal.c index b0b14d22..c9a8f5ee 100644 --- a/src/clib/calc_rates_metal.c +++ b/src/clib/calc_rates_metal.c @@ -26,6 +26,7 @@ int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_r int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); int calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int allocate_rates_metal(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); int calc_rates_metal(chemistry_data *my_chemistry, @@ -211,11 +212,8 @@ int calc_rates_metal(chemistry_data *my_chemistry, if (ispecies == 0) return SUCCESS; -// printf("%13.5e %13.5e %13.5e\n" -// , tbase1 -// , xbase1 -// , dbase1 -// ); +// Allocate rates + allocate_rates_metal(my_chemistry, my_rates); // // Initialize constants to tiny // @@ -335,7 +333,12 @@ int calc_rates_metal(chemistry_data *my_chemistry, my_rates->kz18[i] = 6.83e-12 * pow(ttt300, 1.60) * exp(-9720.0/ttt); my_rates->kz19[i] = 3.30e-10 * exp(-8460.0/ttt); my_rates->kz20[i] = 6.64e-10 * exp(-11700.0/ttt); - my_rates->kz21[i] = 3.43e-13 * pow(ttt300, 2.67) * exp(-3160.0/ttt); + if(ttt < 1.0e7) + my_rates->kz21[i] = 3.43e-13 * pow(ttt300, 2.67) * exp(-3160.0/ttt); + else + my_rates->kz21[i] = 3.43e-13 * pow(1.0e7/300.0, 2.67) * exp(-3160.0/1.0e7); + // The rate comes from an experiment (297-3532 K). + // We refrain to extrapolate it to high temperatures. my_rates->kz22[i] = 7.00e-10 * exp(-232.0/ttt); my_rates->kz23[i] = 2.38e-10 * exp(-1760.0/ttt); my_rates->kz24[i] = 1.55e-12 * pow(ttt300, 1.60) * exp(-1660.0/ttt); @@ -378,64 +381,64 @@ int calc_rates_metal(chemistry_data *my_chemistry, for (i = 0; i < nratec; i++) { // - my_rates->k125[i] /= kunit; - my_rates->k129[i] /= kunit; - my_rates->k130[i] /= kunit; - my_rates->k131[i] /= kunit; - my_rates->k132[i] /= kunit; - my_rates->k133[i] /= kunit; - my_rates->k134[i] /= kunit; - my_rates->k135[i] /= kunit; - my_rates->k136[i] /= kunit; - my_rates->k137[i] /= kunit; - - my_rates->k148[i] /= kunit; - my_rates->k149[i] /= kunit; - my_rates->k150[i] /= kunit; - my_rates->k151[i] /= kunit; - my_rates->k152[i] /= kunit; - my_rates->k153[i] /= kunit; - - my_rates->kz15[i] /= kunit; - my_rates->kz16[i] /= kunit; - my_rates->kz17[i] /= kunit; - my_rates->kz18[i] /= kunit; - my_rates->kz19[i] /= kunit; - my_rates->kz20[i] /= kunit; - my_rates->kz21[i] /= kunit; - my_rates->kz22[i] /= kunit; - my_rates->kz23[i] /= kunit; - my_rates->kz24[i] /= kunit; - my_rates->kz25[i] /= kunit; - my_rates->kz26[i] /= kunit; - my_rates->kz27[i] /= kunit; - my_rates->kz28[i] /= kunit; - my_rates->kz29[i] /= kunit; - my_rates->kz30[i] /= kunit; - my_rates->kz31[i] /= kunit; - my_rates->kz32[i] /= kunit; - my_rates->kz33[i] /= kunit; - my_rates->kz34[i] /= kunit; - my_rates->kz35[i] /= kunit; - my_rates->kz36[i] /= kunit; - my_rates->kz37[i] /= kunit; - my_rates->kz38[i] /= kunit; - my_rates->kz39[i] /= kunit; - my_rates->kz40[i] /= kunit; - my_rates->kz41[i] /= kunit; - my_rates->kz42[i] /= kunit; - my_rates->kz43[i] /= kunit; - my_rates->kz44[i] /= kunit; - my_rates->kz45[i] /= kunit; - my_rates->kz46[i] /= kunit; - my_rates->kz47[i] /= kunit; - my_rates->kz48[i] /= kunit; - my_rates->kz49[i] /= kunit; - my_rates->kz50[i] /= kunit; - my_rates->kz51[i] /= kunit; - my_rates->kz52[i] /= kunit; - my_rates->kz53[i] /= kunit; - my_rates->kz54[i] /= kunit; + my_rates->k125[i] = fmax(my_rates->k125[i], tiny) / kunit; + my_rates->k129[i] = fmax(my_rates->k129[i], tiny) / kunit; + my_rates->k130[i] = fmax(my_rates->k130[i], tiny) / kunit; + my_rates->k131[i] = fmax(my_rates->k131[i], tiny) / kunit; + my_rates->k132[i] = fmax(my_rates->k132[i], tiny) / kunit; + my_rates->k133[i] = fmax(my_rates->k133[i], tiny) / kunit; + my_rates->k134[i] = fmax(my_rates->k134[i], tiny) / kunit; + my_rates->k135[i] = fmax(my_rates->k135[i], tiny) / kunit; + my_rates->k136[i] = fmax(my_rates->k136[i], tiny) / kunit; + my_rates->k137[i] = fmax(my_rates->k137[i], tiny) / kunit; + + my_rates->k148[i] = fmax(my_rates->k148[i], tiny) / kunit; + my_rates->k149[i] = fmax(my_rates->k149[i], tiny) / kunit; + my_rates->k150[i] = fmax(my_rates->k150[i], tiny) / kunit; + my_rates->k151[i] = fmax(my_rates->k151[i], tiny) / kunit; + my_rates->k152[i] = fmax(my_rates->k152[i], tiny) / kunit; + my_rates->k153[i] = fmax(my_rates->k153[i], tiny) / kunit; + + my_rates->kz15[i] = fmax(my_rates->kz15[i], tiny) / kunit; + my_rates->kz16[i] = fmax(my_rates->kz16[i], tiny) / kunit; + my_rates->kz17[i] = fmax(my_rates->kz17[i], tiny) / kunit; + my_rates->kz18[i] = fmax(my_rates->kz18[i], tiny) / kunit; + my_rates->kz19[i] = fmax(my_rates->kz19[i], tiny) / kunit; + my_rates->kz20[i] = fmax(my_rates->kz20[i], tiny) / kunit; + my_rates->kz21[i] = fmax(my_rates->kz21[i], tiny) / kunit; + my_rates->kz22[i] = fmax(my_rates->kz22[i], tiny) / kunit; + my_rates->kz23[i] = fmax(my_rates->kz23[i], tiny) / kunit; + my_rates->kz24[i] = fmax(my_rates->kz24[i], tiny) / kunit; + my_rates->kz25[i] = fmax(my_rates->kz25[i], tiny) / kunit; + my_rates->kz26[i] = fmax(my_rates->kz26[i], tiny) / kunit; + my_rates->kz27[i] = fmax(my_rates->kz27[i], tiny) / kunit; + my_rates->kz28[i] = fmax(my_rates->kz28[i], tiny) / kunit; + my_rates->kz29[i] = fmax(my_rates->kz29[i], tiny) / kunit; + my_rates->kz30[i] = fmax(my_rates->kz30[i], tiny) / kunit; + my_rates->kz31[i] = fmax(my_rates->kz31[i], tiny) / kunit; + my_rates->kz32[i] = fmax(my_rates->kz32[i], tiny) / kunit; + my_rates->kz33[i] = fmax(my_rates->kz33[i], tiny) / kunit; + my_rates->kz34[i] = fmax(my_rates->kz34[i], tiny) / kunit; + my_rates->kz35[i] = fmax(my_rates->kz35[i], tiny) / kunit; + my_rates->kz36[i] = fmax(my_rates->kz36[i], tiny) / kunit; + my_rates->kz37[i] = fmax(my_rates->kz37[i], tiny) / kunit; + my_rates->kz38[i] = fmax(my_rates->kz38[i], tiny) / kunit; + my_rates->kz39[i] = fmax(my_rates->kz39[i], tiny) / kunit; + my_rates->kz40[i] = fmax(my_rates->kz40[i], tiny) / kunit; + my_rates->kz41[i] = fmax(my_rates->kz41[i], tiny) / kunit; + my_rates->kz42[i] = fmax(my_rates->kz42[i], tiny) / kunit; + my_rates->kz43[i] = fmax(my_rates->kz43[i], tiny) / kunit; + my_rates->kz44[i] = fmax(my_rates->kz44[i], tiny) / kunit; + my_rates->kz45[i] = fmax(my_rates->kz45[i], tiny) / kunit; + my_rates->kz46[i] = fmax(my_rates->kz46[i], tiny) / kunit; + my_rates->kz47[i] = fmax(my_rates->kz47[i], tiny) / kunit; + my_rates->kz48[i] = fmax(my_rates->kz48[i], tiny) / kunit; + my_rates->kz49[i] = fmax(my_rates->kz49[i], tiny) / kunit; + my_rates->kz50[i] = fmax(my_rates->kz50[i], tiny) / kunit; + my_rates->kz51[i] = fmax(my_rates->kz51[i], tiny) / kunit; + my_rates->kz52[i] = fmax(my_rates->kz52[i], tiny) / kunit; + my_rates->kz53[i] = fmax(my_rates->kz53[i], tiny) / kunit; + my_rates->kz54[i] = fmax(my_rates->kz54[i], tiny) / kunit; } int ifunc; @@ -2084,3 +2087,69 @@ int calc_opacity_prim (chemistry_data *my_chemistry, chemistry_data_storage *my return SUCCESS; } + + +int allocate_rates_metal(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + my_rates->k125 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k129 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k130 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k131 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k132 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k133 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k134 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k135 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k136 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k137 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k148 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k149 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k150 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k151 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k152 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->k153 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->kz15 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz16 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz17 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz18 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz19 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz20 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz21 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz22 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz23 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz24 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz25 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz26 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz27 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz28 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz29 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz30 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz31 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz32 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz33 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz34 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz35 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz36 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz37 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz38 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz39 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz40 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz41 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz42 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz43 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz44 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz45 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz46 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz47 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz48 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz49 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz50 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz51 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz52 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz53 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + my_rates->kz54 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + my_rates->cieY06 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); + + return SUCCESS; +} diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index 7f5b8c92..100aa83c 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -6,7 +6,7 @@ subroutine calc_tdust_1d_g( & tdust, tgas, nh, gasgr, gamma_isrfa, isrf, itmask, & trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alsp, kgr + & , gr_N, gr_Size, gr_dT, gr_Td, alsp, kgr, idspecies & ) ! CALCULATE EQUILIBRIUM DUST TEMPERATURE @@ -64,16 +64,14 @@ subroutine calc_tdust_1d_g( ! Parameters + integer idspecies real*8 t_subl -!!!! parameter(t_subl = 1.5e3_DKIND) ! grain sublimation temperature - parameter(t_subl = 5.e3_DKIND) ! do not use now + parameter(t_subl = 1.5e3_DKIND) ! grain sublimation temperature real*8 radf parameter(radf = 4._DKIND * sigma_sb) real*8 kgr1 -!! parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0) -!! !! should be normalized with local fgr. [GC20200701] -!! !! But anyway this value is valid only for Td < 50 K (Omukai 2000). -!! !! We should discard this. + parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0) + !! should be normalized with local fgr. [GC20200701] real*8 tol, bi_tol, minpert, gamma_isrf(in) parameter(tol = 1.e-5_DKIND, bi_tol = 1.e-3_DKIND, & minpert = 1.e-10_DKIND) @@ -143,9 +141,9 @@ subroutine calc_tdust_1d_g( nm_itmask(i) = .false. nm_done = nm_done + 1 else -!! tdustnow(i) = max(trad, -!! & (gamma_isrf(i) / radf / kgr1)**0.17_DKIND) - tdustnow(i) = trad + tdustnow(i) = max(trad, + & (gamma_isrf(i) / radf / kgr1)**0.17_DKIND) +!! write(*,*) 'init', tdustnow(i) pert(i) = pert_i endif @@ -176,11 +174,11 @@ subroutine calc_tdust_1d_g( call calc_kappa_gr_g(tdustnow, kgr, nm_itmask, & in, is, ie, t_subl - & , Td_N, Td_Size, gr_dT, gr_Td, logalsp) + & , Td_N, Td_Size, gr_dT, gr_Td, logalsp, idspecies) call calc_kappa_gr_g(tdplus, kgrplus, nm_itmask, & in, is, ie, t_subl - & , Td_N, Td_Size, gr_dT, gr_Td, logalsp) + & , Td_N, Td_Size, gr_dT, gr_Td, logalsp, idspecies) ! Calculate heating/cooling balance @@ -199,7 +197,9 @@ subroutine calc_tdust_1d_g( & (pert(i) * tdustnow(i)) tdustold(i) = tdustnow(i) - tdustnow(i) = tdustnow(i) - (sol(i) / slope(i)) +! tdustnow(i) = tdustnow(i) - (sol(i) / slope(i)) + tdustnow(i) = min(tdustnow(i) - (sol(i) / slope(i)) + & , 3e3_DKIND) pert(i) = max(min(pert(i), & (0.5_DKIND * abs(tdustnow(i) - tdustold(i)) / @@ -240,7 +240,8 @@ subroutine calc_tdust_1d_g( do i = is+1, ie+1 if ( bi_itmask(i) ) then tdustnow(i) = trad - bi_t_high(i) = tgas(i) +! bi_t_high(i) = tgas(i) + bi_t_high(i) = 3e3_DKIND endif enddo @@ -259,7 +260,7 @@ subroutine calc_tdust_1d_g( call calc_kappa_gr_g(bi_t_mid, kgr, bi_itmask, & in, is, ie, t_subl - & , Td_N, Td_Size, gr_dT, gr_Td, logalsp) + & , Td_N, Td_Size, gr_dT, gr_Td, logalsp, idspecies) call calc_gr_balance_g(bi_t_mid, tgas, kgr, trad4, gasgr, & gamma_isrf, nh, bi_itmask, sol, in, is, ie) @@ -341,7 +342,7 @@ subroutine calc_tdust_1d_g( subroutine calc_kappa_gr_g( & tdust, kgr, itmask, in, is, ie, t_subl - & , gr_N, gr_Size, gr_dT, gr_Td, logalsp) + & , gr_N, gr_Size, gr_dT, gr_Td, logalsp, idspecies) ! CALCULATE GRAIN PLANK MEAN OPACITY ! @@ -376,6 +377,7 @@ subroutine calc_kappa_gr_g( ! Arguments integer in, is, ie + integer idspecies real*8 t_subl real*8 tdust(in) @@ -385,12 +387,11 @@ subroutine calc_kappa_gr_g( ! Parameters -!! real*8 kgr1, kgr200 -!! parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0 -!! & , kgr200 = 16.0_DKIND / 0.009387d0) -!! !! should be normalized with local fgr. [GC20200701] -!! !! But anyway this value is valid only for Td < 50 K (Omukai 2000). -!! !! We should discard this. + real*8 kgr1, kgr200 + parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0 + & , kgr200 = 16.0_DKIND / 0.009387d0) + !! should be normalized with local fgr. [GC20200701] + !! This value is valid only for Td < 50 K (Omukai 2000). ! Opacity table @@ -411,7 +412,24 @@ subroutine calc_kappa_gr_g( !======================================================================= do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) ) then + + if(idspecies.eq.0) then + +! Temperature dependence from Dopcke et al. (2011). +! Normalized to Omukai (2000). + if (tdust(i) .lt. 200._DKIND) then + kgr(i) = kgr1 * tdust(i)**2 + else if (tdust(i) .lt. t_subl) then + kgr(i) = kgr200 + else + kgr(i) = max(tiny, + & (kgr200 * (tdust(i) / 1.5e3_DKIND)**(-12))) + endif +c This approximation kgr1 * tgr^2 is valid only for +c Tgr < 50 K (Omukai 2000). + + else logalsp1(:) = logalsp(:,i) @@ -421,23 +439,9 @@ subroutine calc_kappa_gr_g( kgr(i) = 10._DKIND**logkgr !! write(*,*) 'fff', i, kgr(i) -! Temperature dependence from Dopcke et al. (2011). -! Normalized to Omukai (2000). - -!! if (tdust(i) .lt. 200._DKIND) then -!! kgr(i) = kgr1 * tdust(i)**2 -!! else if (tdust(i) .lt. t_subl) then -!! kgr(i) = kgr200 -!! else -!! kgr(i) = max(tiny, -!! & (kgr200 * (tdust(i) / 1.5e3_DKIND)**(-12))) -!! endif -C -c This approximation kgr1 * tgr^2 is valid only for -c Tgr < 50 K (Omukai 2000). -c We better use the table of kappa valid for 1 < Tgr < 3000 K. - endif + + endif enddo return @@ -520,13 +524,20 @@ subroutine calc_gr_balance_g( & (tgas(i) - tdust(i))) ! emission/absorption rate per unit grain mass [erg/s/g] ! for Z = Zsun (default) -!! write(*,*) 'cc4' -!! write(*,*) gamma_isrf(i), radf, kgr(i) -!! write(*,*) trad4, tdust(i) -!! write(*,*) gasgr(i), nh(i) -!! write(*,*) tgas(i), tdust(i) -!! write(*,*) sol(i) -!! write(*,*) ' ' +!! write(*,'(1p20e13.5)') tdust(i) +!! & , gamma_isrf(i) +!! & , radf * kgr(i) * +!! & (trad4 - tdust(i)**4) +!! & , (gasgr(i) * nh(i) * +!! & (tgas(i) - tdust(i))) +!! & , sol(i) +! write(*,*) 'cc4' +! write(*,*) gamma_isrf(i), radf, kgr(i) +! write(*,*) trad4, tdust(i) +! write(*,*) gasgr(i), nh(i) +! write(*,*) tgas(i), tdust(i) +! write(*,*) sol(i) +! write(*,*) ' ' endif enddo diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 9c8cf055..92b94e12 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -606,30 +606,30 @@ subroutine calc_tdust_3d_g( endif ! itmask enddo - if (idspecies .eq. 0) then - do itd = 1, gr_N(2) - do i = is+1, ie + 1 - if(itmask(i)) then - altot(itd,i)= - & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) - & /SN0_r0FeM (3 ,1) - & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) - & /SN0_r0Mg2SiO4(3 ,1) - & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) - & /SN0_r0MgSiO3 (3 ,1) - & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) - & /SN0_r0FeS (3 ,1) - & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) - & /SN0_r0reforg (3 ,1) - & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) - & /SN0_r0volorg (3 ,1) - & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) - & /SN0_r0H2Oice (3 ,1)) - & * metal(i,j,k) / d(i,j,k) - endif - enddo - enddo - endif +! if (idspecies .eq. 0) then +! do itd = 1, gr_N(2) +! do i = is+1, ie + 1 +! if(itmask(i)) then +! altot(itd,i)= +! & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) +! & /SN0_r0FeM (3 ,1) +! & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) +! & /SN0_r0Mg2SiO4(3 ,1) +! & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) +! & /SN0_r0MgSiO3 (3 ,1) +! & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) +! & /SN0_r0FeS (3 ,1) +! & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) +! & /SN0_r0reforg (3 ,1) +! & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) +! & /SN0_r0volorg (3 ,1) +! & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) +! & /SN0_r0H2Oice (3 ,1)) +! & * metal(i,j,k) / d(i,j,k) +! endif +! enddo +! enddo +! endif ! --- Compute dust temperature in a slice --- @@ -637,7 +637,7 @@ subroutine calc_tdust_3d_g( call calc_tdust_1d_g(tdust, tgas, nh, gasgr, & mygisrf, myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) + & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot, idspecies) !! write(*,*) tdust @@ -646,61 +646,74 @@ subroutine calc_tdust_3d_g( if (idspecies .gt. 0) then call calc_tdust_1d_g(tMgSiO3 , tgas, nh, gasMgSiO3 , & gisrfMgSiO3 , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 + & , idspecies) !! write(*,*) 'bb2', gasMgSiO3, gisrfMgSiO3, myisrf, tMgSiO3 call calc_tdust_1d_g(tAC , tgas, nh, gasAC , & gisrfAC , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) + & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC + & , idspecies) !! write(*,*) 'bb2', gasAC , gisrfAC , myisrf, tAC endif if (idspecies .gt. 1) then call calc_tdust_1d_g(tSiM , tgas, nh, gasSiM , & gisrfSiM , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) + & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM + & , idspecies) call calc_tdust_1d_g(tFeM , tgas, nh, gasFeM , & gisrfFeM , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) + & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM + & , idspecies) call calc_tdust_1d_g(tMg2SiO4 , tgas, nh, gasMg2SiO4 , & gisrfMg2SiO4 , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 + & , idspecies) call calc_tdust_1d_g(tFe3O4 , tgas, nh, gasFe3O4 , & gisrfFe3O4 , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 + & , idspecies) call calc_tdust_1d_g(tSiO2D , tgas, nh, gasSiO2D , & gisrfSiO2D , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) + & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D + & , idspecies) call calc_tdust_1d_g(tMgO , tgas, nh, gasMgO , & gisrfMgO , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) + & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO + & , idspecies) call calc_tdust_1d_g(tFeS , tgas, nh, gasFeS , & gisrfFeS , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) + & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS + & , idspecies) call calc_tdust_1d_g(tAl2O3 , tgas, nh, gasAl2O3 , & gisrfAl2O3 , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 + & , idspecies) endif if (idspecies .gt. 2) then call calc_tdust_1d_g(treforg , tgas, nh, gasreforg , & gisrfreforg , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) + & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg + & , idspecies) call calc_tdust_1d_g(tvolorg , tgas, nh, gasvolorg , & gisrfvolorg , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) + & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg + & , idspecies) call calc_tdust_1d_g(tH2Oice , tgas, nh, gasH2Oice , & gisrfH2Oice , myisrf, itmask, trad, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) + & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice + & , idspecies) endif endif diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 6581e6fa..b6f03f4e 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -310,7 +310,8 @@ subroutine cool1d_multi_g( & , logCO(in), logOH(in), logH2O(in) real*8 logdvdr(in), lognhat real*8 log_Linv, log_Ginv, L, G - real*8 LH2(in), LCIE(in), LHD(in) + real*8 Lpri(in) + & , LH2(in), LCIE(in), LHD(in) & , LCI(in), LCII(in), LOI(in) & , LCO(in), LOH(in), LH2O(in) real*8 Ldst(in), alpha(in), alphad(in) @@ -626,6 +627,7 @@ subroutine cool1d_multi_g( ! initialize arrays do i = is+1, ie+1 if ( itmask(i) ) then + Lpri(i) = 0.d0 LH2 (i) = 0.d0 LHD (i) = 0.d0 LCI (i) = 0.d0 @@ -726,7 +728,7 @@ subroutine cool1d_multi_g( & ) - + Lpri(i) = edot(i) !! if (edot(i) .ne. edot(i)) then !!#ifdef _OPENMP !!!$omp critical @@ -754,7 +756,6 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then - if (logH2I(i) .gt. - 5.d0) then lognhat = logH2I(i) - logdvdr(i) call interpolate_3D_g( @@ -776,7 +777,6 @@ subroutine cool1d_multi_g( LH2(i) = - (L - G) / dom * H2I(i,j,k)/2.d0 if (LH2(i) .ne. LH2(i)) LH2(i) = 0.d0 edot(i) = edot(i) + LH2(i) - endif endif enddo @@ -983,7 +983,6 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then - if (logHDI(i) .gt. - 9.5d0) then lognhat = logHDI(i) - logdvdr(i) call interpolate_3D_g( @@ -1005,7 +1004,6 @@ subroutine cool1d_multi_g( LHD(i) = - (L - G) / dom * HDI(i,j,k)/3.d0 if (LHD(i) .ne. LHD(i)) LHD(i) = 0.d0 edot(i) = edot(i) + LHD(i) !!!! CAUTION !!!! - endif endif enddo @@ -1140,6 +1138,8 @@ subroutine cool1d_multi_g( enddo endif endif +! if(d(1,1,1).gt.1.d14) +! &write(*,*) 'd', dust2gas(1) ! Calculate interstellar radiation field @@ -1184,8 +1184,9 @@ subroutine cool1d_multi_g( if (idspecies .gt. 0) then gisrfMgSiO3 (i) = gamma_isrf2a * sgMgSiO3 (i) -!! write(*,*) d(i,j,k), gamma_isrf2a, sgMgSiO3(i) +!! write(*,*) 'sil', d(i,j,k), gamma_isrf2a, sgMgSiO3(i) gisrfAC (i) = gamma_isrf2a * sgAC (i) +!! write(*,*) 'car', d(i,j,k), gamma_isrf2a, sgMgSiO3(i) endif if (idspecies .gt. 1) then gisrfSiM (i) = gamma_isrf2a * sgSiM (i) @@ -1229,7 +1230,8 @@ subroutine cool1d_multi_g( gasgr_tdust(i) = (dust2gas(i) / metallicity(i)) & * gasgr(i) * coolunit / mh !! apply to (idustfield .eq. 1) GC20200701 -! write(*,*) 'a', gasgr(i), gasgr_tdust(i) +! if(d(1,1,1).gt.1.d14) +! & write(*,*) 'a', gasgr(i), gasgr_tdust(i) else ! idspecies @@ -1293,30 +1295,30 @@ subroutine cool1d_multi_g( endif enddo - if (idspecies .eq. 0) then - do itd = 1, gr_N(2) - do i = is+1, ie + 1 - if(itmask_metal(i)) then - altot(itd,i)= - & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) - & /SN0_r0FeM (3 ,1) - & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) - & /SN0_r0Mg2SiO4(3 ,1) - & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) - & /SN0_r0MgSiO3 (3 ,1) - & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) - & /SN0_r0FeS (3 ,1) - & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) - & /SN0_r0reforg (3 ,1) - & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) - & /SN0_r0volorg (3 ,1) - & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) - & /SN0_r0H2Oice (3 ,1)) - & * metal(i,j,k) / d(i,j,k) - endif - enddo - enddo - endif +! if (idspecies .eq. 0) then +! do itd = 1, gr_N(2) +! do i = is+1, ie + 1 +! if(itmask_metal(i)) then +! altot(itd,i)= +! & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) +! & /SN0_r0FeM (3 ,1) +! & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) +! & /SN0_r0Mg2SiO4(3 ,1) +! & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) +! & /SN0_r0MgSiO3 (3 ,1) +! & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) +! & /SN0_r0FeS (3 ,1) +! & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) +! & /SN0_r0reforg (3 ,1) +! & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) +! & /SN0_r0volorg (3 ,1) +! & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) +! & /SN0_r0H2Oice (3 ,1)) +! & * metal(i,j,k) / d(i,j,k) +! endif +! enddo +! enddo +! endif ! Compute dust temperature @@ -1324,7 +1326,10 @@ subroutine cool1d_multi_g( call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, & mygisrf, myisrf, itmask_metal, comp2, in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot) + & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot, idspecies) +! if(d(1,1,1).gt.1.d6) +! & write(*,*) 'T', d(1,1,1), tgas(1), tdust(1), mygisrf, myisrf +! & , kptot(1), 4.0e-4_DKIND / 0.009387d0* tdust(1)**2 else @@ -1332,71 +1337,84 @@ subroutine cool1d_multi_g( call calc_tdust_1d_g(tMgSiO3 , tgas, mynh, gasgr_tMgSiO3 , & gisrfMgSiO3 , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alMgSiO3 , kpMgSiO3 + & , idspecies) call calc_tdust_1d_g(tAC , tgas, mynh, gasgr_tAC , & gisrfAC , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC ) + & , gr_N, gr_Size, gr_dT, gr_Td, alAC , kpAC + & , idspecies) endif if (idspecies .gt. 1) then call calc_tdust_1d_g(tSiM , tgas, mynh, gasgr_tSiM , & gisrfSiM , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM ) + & , gr_N, gr_Size, gr_dT, gr_Td, alSiM , kpSiM + & , idspecies) call calc_tdust_1d_g(tFeM , tgas, mynh, gasgr_tFeM , & gisrfFeM , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM ) + & , gr_N, gr_Size, gr_dT, gr_Td, alFeM , kpFeM + & , idspecies) call calc_tdust_1d_g(tMg2SiO4 , tgas, mynh, gasgr_tMg2SiO4 , & gisrfMg2SiO4 , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alMg2SiO4 , kpMg2SiO4 + & , idspecies) call calc_tdust_1d_g(tFe3O4 , tgas, mynh, gasgr_tFe3O4 , & gisrfFe3O4 , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alFe3O4 , kpFe3O4 + & , idspecies) call calc_tdust_1d_g(tSiO2D , tgas, mynh, gasgr_tSiO2D , & gisrfSiO2D , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D ) + & , gr_N, gr_Size, gr_dT, gr_Td, alSiO2D , kpSiO2D + & , idspecies) call calc_tdust_1d_g(tMgO , tgas, mynh, gasgr_tMgO , & gisrfMgO , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO ) + & , gr_N, gr_Size, gr_dT, gr_Td, alMgO , kpMgO + & , idspecies) call calc_tdust_1d_g(tFeS , tgas, mynh, gasgr_tFeS , & gisrfFeS , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS ) + & , gr_N, gr_Size, gr_dT, gr_Td, alFeS , kpFeS + & , idspecies) call calc_tdust_1d_g(tAl2O3 , tgas, mynh, gasgr_tAl2O3 , & gisrfAl2O3 , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 ) + & , gr_N, gr_Size, gr_dT, gr_Td, alAl2O3 , kpAl2O3 + & , idspecies) endif if (idspecies .gt. 2) then call calc_tdust_1d_g(treforg , tgas, mynh, gasgr_treforg , & gisrfreforg , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg ) + & , gr_N, gr_Size, gr_dT, gr_Td, alreforg , kpreforg + & , idspecies) call calc_tdust_1d_g(tvolorg , tgas, mynh, gasgr_tvolorg , & gisrfvolorg , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg ) + & , gr_N, gr_Size, gr_dT, gr_Td, alvolorg , kpvolorg + & , idspecies) call calc_tdust_1d_g(tH2Oice , tgas, mynh, gasgr_tH2Oice , & gisrfH2Oice , myisrf, itmask_metal, comp2, & in, is, ie, j, k - & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice ) + & , gr_N, gr_Size, gr_dT, gr_Td, alH2Oice , kpH2Oice + & , idspecies) endif endif @@ -1411,6 +1429,10 @@ subroutine cool1d_multi_g( Ldst(i) = - & gasgr(i) * (tgas(i) - tdust(i)) * & dust2gas(i) * rhoH(i) * rhoH(i) +! if(d(1,1,1).gt.1.d13) +! &write(*,'(A2, 1p30e13.5)') 'L', Ldst(i), +! & gasgr(i) , tgas(i) , tdust(i) , +! & dust2gas(i) , rhoH(i) , rhoH(i) else ! idspecies @@ -1469,10 +1491,14 @@ subroutine cool1d_multi_g( & alphap_T, alphap_dT, int8(alphap_Size), & alphap_Data, log_a) alpha(i) = 1.d1**log_a +! write(*,*) logrho(i), logT(i), log_a-logrho(i) endif enddo - if (anydust) then + ! Add dust opacity. + ! if (idspecies .eq. 0), dust opacity is overestimated at Td > 50 K + ! We better not include dust opacity. + if ((anydust).and.(idspecies .gt. 0)) then do i = is+1, ie+1 if ( itmask_metal(i) ) then @@ -1515,8 +1541,12 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then tau_con(i) = alpha(i) * lshield_con(i) +! write(*,*) d(i,j,k)*dom*mh, tgas(i),alpha(i), lshield_con(i) +! write(*,*) tau_con(i) endif enddo +! if(d(1,1,1).gt.1.d14) +! &write(*,*) 't', alpha(1), alphad(1), tau_con(1) ! --- Compute (external) radiative heating terms --- ! Photoionization heating @@ -1834,101 +1864,7 @@ subroutine cool1d_multi_g( if (imcool .eq. 1) then - if (imchem .eq. 1) then - -! --- C/O fine-structure, metal molecular rotational cooling for low temperatures --- - - itmask_tmp = itmask - itmask_line = itmask - do i = is+1, ie+1 - if ( tgas(i) .lt. 3.d3 ) then - itmask(i) = .false. - else - itmask_line(i) = .false. - endif - enddo - - do i = is+1, ie+1 - if ( itmask_line(i) ) then - -! C/O fine-structure cooling - - if (logCI(i) .gt. - 8.d0) then - lognhat = logCI(i) - logdvdr(i) - - call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LCI_N), - & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, - & int8(LCI_Size), LCI_L, log_Linv) - L = 1.d1**(-log_Linv) - - if (icmbTfloor .eq. 1) then - call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LCI_N), - & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, - & int8(LCI_Size), LCI_L, log_Ginv) - G = 1.d1**(-log_Ginv) - else - G = tiny8 - endif - - LCI(i) = - (L - G) / dom * CI(i,j,k)/12.d0 - if (LCI(i) .ne. LCI(i)) LCI(i) = 0.d0 - edot(i) = edot(i) + LCI(i) - endif - - if (logCII(i) .gt. - 8.d0) then - lognhat = logCII(i) - logdvdr(i) - - call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LCII_N), - & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, - & int8(LCII_Size), LCII_L, log_Linv) - L = 1.d1**(-log_Linv) - - if (icmbTfloor .eq. 1) then - call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LCII_N), - & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, - & int8(LCII_Size), LCII_L, log_Ginv) - G = 1.d1**(-log_Ginv) - else - G = tiny8 - endif - - LCII(i) = - (L - G) / dom * CII(i,j,k)/12.d0 - if (LCII(i) .ne. LCII(i)) LCII(i) = 0.d0 - edot(i) = edot(i) + LCII(i) - endif - - if (logOI(i) .gt. - 8.d0) then - lognhat = logOI(i) - logdvdr(i) - - call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LOI_N), - & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, - & int8(LOI_Size), LOI_L, log_Linv) - L = 1.d1**(-log_Linv) - - if (icmbTfloor .eq. 1) then - call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LOI_N), - & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, - & int8(LOI_Size), LOI_L, log_Ginv) - G = 1.d1**(-log_Ginv) - else - G = tiny8 - endif - - LOI(i) = - (L - G) / dom * OI(i,j,k)/16.d0 - if (LOI(i) .ne. LOI(i)) LOI(i) = 0.d0 - edot(i) = edot(i) + LOI(i) - endif - - endif - enddo - - endif ! imchem + if (imchem .eq. 0) then if (clnew .eq. 1) then @@ -1956,89 +1892,160 @@ subroutine cool1d_multi_g( endif - if (imchem .eq. 1) then - - itmask = itmask_tmp - + else ! imchem +! --- C/O fine-structure, metal molecular rotational cooling for low temperatures --- + +! C/O fine-structure cooling do i = is+1, ie+1 - if ( itmask(i) ) then - -! metal molecules rotational cooling - - if (logCO(i) .gt. - 8.d0) then - lognhat = logCO(i) - logdvdr(i) - - call interpolate_3D_g( - & lognhat, logT(i), logH2(i), int8(LCO_N), - & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, - & int8(LCO_Size), LCO_L, log_Linv) - L = 1.d1**(-log_Linv) - - if (icmbTfloor .eq. 1) then - call interpolate_3D_g( - & lognhat, logTcmb(i), logH2(i), int8(LCO_N), - & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, - & int8(LCO_Size), LCO_L, log_Ginv) - G = 1.d1**(-log_Ginv) - else - G = tiny8 - endif - - LCO(i) = - (L - G) / dom * CO(i,j,k)/28.d0 - if (LCO(i) .ne. LCO(i)) LCO(i) = 0.d0 - edot(i) = edot(i) + LCO(i) - endif - - if (logOH(i) .gt. - 13.d0) then - lognhat = logOH(i) - logdvdr(i) - - call interpolate_3D_g( - & lognhat, logT(i), logH2(i), int8(LOH_N), - & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, - & int8(LOH_Size), LOH_L, log_Linv) - L = 1.d1**(-log_Linv) - - if (icmbTfloor .eq. 1) then - call interpolate_3D_g( - & lognhat, logTcmb(i), logH2(i), int8(LOH_N), - & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, - & int8(LOH_Size), LOH_L, log_Ginv) - G = 1.d1**(-log_Ginv) - else - G = tiny8 - endif - - LOH(i) = - (L - G) / dom * OH(i,j,k)/17.d0 - if (LOH(i) .ne. LOH(i)) LOH(i) = 0.d0 - edot(i) = edot(i) + LOH(i) - endif - - if (logH2O(i) .gt. - 8.d0) then - lognhat = logH2O(i) - logdvdr(i) - - call interpolate_3D_g( - & lognhat, logT(i), logH2(i), int8(LH2O_N), - & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, - & int8(LH2O_Size), LH2O_L, log_Linv) - L = 1.d1**(-log_Linv) - - if (icmbTfloor .eq. 1) then - call interpolate_3D_g( - & lognhat, logTcmb(i), logH2(i), int8(LH2O_N), - & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, - & int8(LH2O_Size), LH2O_L, log_Ginv) - G = 1.d1**(-log_Ginv) - else - G = tiny8 - endif - - LH2O(i) = - (L - G) / dom * H2O(i,j,k)/18.d0 - if (LH2O(i) .ne. LH2O(i)) LH2O(i) = 0.d0 - edot(i) = edot(i) + LH2O(i) - endif - + if ( itmask_metal(i) ) then + +! CI + lognhat = logCI(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LCI_N), + & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, + & int8(LCI_Size), LCI_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LCI_N), + & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, + & int8(LCI_Size), LCI_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LCI(i) = - (L - G) / dom * CI(i,j,k)/12.d0 + if (LCI(i) .ne. LCI(i)) LCI(i) = 0.d0 + edot(i) = edot(i) + LCI(i) + + +! CII + lognhat = logCII(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LCII_N), + & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, + & int8(LCII_Size), LCII_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LCII_N), + & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, + & int8(LCII_Size), LCII_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LCII(i) = - (L - G) / dom * CII(i,j,k)/12.d0 + if (LCII(i) .ne. LCII(i)) LCII(i) = 0.d0 + edot(i) = edot(i) + LCII(i) + + +! OI + lognhat = logOI(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH(i), int8(LOI_N), + & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, + & int8(LOI_Size), LOI_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH(i), int8(LOI_N), + & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, + & int8(LOI_Size), LOI_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 endif + + LOI(i) = - (L - G) / dom * OI(i,j,k)/16.d0 + if (LOI(i) .ne. LOI(i)) LOI(i) = 0.d0 + edot(i) = edot(i) + LOI(i) + + +! Metal molecules rotational cooling + +! CO + lognhat = logCO(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH2(i), int8(LCO_N), + & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, + & int8(LCO_Size), LCO_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH2(i), int8(LCO_N), + & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, + & int8(LCO_Size), LCO_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LCO(i) = - (L - G) / dom * CO(i,j,k)/28.d0 + if (LCO(i) .ne. LCO(i)) LCO(i) = 0.d0 + edot(i) = edot(i) + LCO(i) + + +! OH + lognhat = logOH(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH2(i), int8(LOH_N), + & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, + & int8(LOH_Size), LOH_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH2(i), int8(LOH_N), + & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, + & int8(LOH_Size), LOH_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LOH(i) = - (L - G) / dom * OH(i,j,k)/17.d0 + if (LOH(i) .ne. LOH(i)) LOH(i) = 0.d0 + edot(i) = edot(i) + LOH(i) + + +! H2O + lognhat = logH2O(i) - logdvdr(i) + + call interpolate_3D_g( + & lognhat, logT(i), logH2(i), int8(LH2O_N), + & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, + & int8(LH2O_Size), LH2O_L, log_Linv) + L = 1.d1**(-log_Linv) + + if (icmbTfloor .eq. 1) then + call interpolate_3D_g( + & lognhat, logTcmb(i), logH2(i), int8(LH2O_N), + & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, + & int8(LH2O_Size), LH2O_L, log_Ginv) + G = 1.d1**(-log_Ginv) + else + G = tiny8 + endif + + LH2O(i) = - (L - G) / dom * H2O(i,j,k)/18.d0 + if (LH2O(i) .ne. LH2O(i)) LH2O(i) = 0.d0 + edot(i) = edot(i) + LH2O(i) + + endif enddo endif ! imchem @@ -2101,30 +2108,31 @@ subroutine cool1d_multi_g( ! endif ! enddo -! if (d_max * dom .gt. 1.e9_DKIND) then -C !edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 +! if (d_max * dom .gt. 1.e13_DKIND) then +C edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 C open(10,file='nL.dat',status='unknown',form='formatted' C & , access='append' C & ) C do i = is+1, ie+1 C if ( itmask(i) ) then -C write(10,'(13E13.5)') +C write(6,'(15E13.5)') C & d(i,j,k)*dom C & , tgas(i) -C & , LH2 (i)/d(i,j,k) -C & , LHD (i)/d(i,j,k) -C & , LCI (i)/d(i,j,k) -C & , LCII(i)/d(i,j,k) -C & , LOI (i)/d(i,j,k) -C & , LCO (i)/d(i,j,k) -C & , LOH (i)/d(i,j,k) -C & , LH2O(i)/d(i,j,k) -C & , Ldst(i)/d(i,j,k) -C & , LCIE(i)/d(i,j,k) +C & , Lpri(i)/d(i,j,k)*edotunit +C & , LH2 (i)/d(i,j,k)*edotunit +C & , LHD (i)/d(i,j,k)*edotunit +C & , LCI (i)/d(i,j,k)*edotunit +C & , LCII(i)/d(i,j,k)*edotunit +C & , LOI (i)/d(i,j,k)*edotunit +C & , LCO (i)/d(i,j,k)*edotunit +C & , LOH (i)/d(i,j,k)*edotunit +C & , LH2O(i)/d(i,j,k)*edotunit +C & , Ldst(i)/d(i,j,k)*edotunit +C & , LCIE(i)/d(i,j,k)*edotunit C & , tau_con(i) -C & ! , edotunit C endif C enddo +C flush(6) C close(10) ! endif diff --git a/src/clib/diff.sh b/src/clib/diff.sh new file mode 100644 index 00000000..8139ef4b --- /dev/null +++ b/src/clib/diff.sh @@ -0,0 +1,12 @@ + diff -q calc_rates_dust_C13.c ~/grackle/src/clib/calc_rates_dust_C13.c + diff -q calc_rates_dust_C20.c ~/grackle/src/clib/calc_rates_dust_C20.c + diff -q calc_rates_dust_C25.c ~/grackle/src/clib/calc_rates_dust_C25.c + diff -q calc_rates_dust_C30.c ~/grackle/src/clib/calc_rates_dust_C30.c + diff -q calc_rates_dust_F13.c ~/grackle/src/clib/calc_rates_dust_F13.c + diff -q calc_rates_dust_F15.c ~/grackle/src/clib/calc_rates_dust_F15.c + diff -q calc_rates_dust_F50.c ~/grackle/src/clib/calc_rates_dust_F50.c + diff -q calc_rates_dust_F80.c ~/grackle/src/clib/calc_rates_dust_F80.c + diff -q calc_rates_dust_P170.c ~/grackle/src/clib/calc_rates_dust_P170.c + diff -q calc_rates_dust_P200.c ~/grackle/src/clib/calc_rates_dust_P200.c + diff -q calc_rates_dust_Y19.c ~/grackle/src/clib/calc_rates_dust_Y19.c + diff -q calc_rates_dust_loc.c ~/grackle/src/clib/calc_rates_dust_loc.c diff --git a/src/clib/grackle_rate_functions.h b/src/clib/grackle_rate_functions.h index 30d84e01..8d1c1e73 100644 --- a/src/clib/grackle_rate_functions.h +++ b/src/clib/grackle_rate_functions.h @@ -92,6 +92,6 @@ double grain_growth_rate(double T, double units, chemistry_data *my_chemistry); double comp_rate(double units, chemistry_data *my_chemistry); double gammah_rate(double units, chemistry_data *my_chemistry); double gamma_isrf_rate(double units, chemistry_data *my_chemistry); -double gammah_isrf2_rate(double units, chemistry_data *my_chemistry); +double gamma_isrf2_rate(double units, chemistry_data *my_chemistry); -#endif \ No newline at end of file +#endif diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 7e0f70b2..2bd07dae 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -531,17 +531,17 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra //* This handles all primordial_chemistry == 4 rates if (my_chemistry->primordial_chemistry >= 4){ //H2 formation on dust grains with C and S compositions - add_h2dust_C_reaction_rate(&my_rates->h2dustC, coolingUnits, my_chemistry); - add_h2dust_S_reaction_rate(&my_rates->h2dustS, coolingUnits, my_chemistry); + add_h2dust_C_reaction_rate(&my_rates->h2dustC, kUnit, my_chemistry); + add_h2dust_S_reaction_rate(&my_rates->h2dustS, kUnit, my_chemistry); //Heating of dust by interstellar radiation field, with an arbitrary grain size distribution - add_scalar_reaction_rate(&my_rates->gamma_isrf2, gammah_isrf2_rate, coolingUnits, my_chemistry); + add_scalar_reaction_rate(&my_rates->gamma_isrf2, gamma_isrf2_rate, coolingUnits, my_chemistry); //Gas-grain energy transfer, with an arbitrary grain size distribution add_reaction_rate(&my_rates->gas_grain2, gasGrain2_rate, coolingUnits, my_chemistry); //Grain growth rate - add_reaction_rate(&my_rates->grain_growth_rate, grain_growth_rate, coolingUnits, my_chemistry); + add_reaction_rate(&my_rates->grain_growth_rate, grain_growth_rate, kUnit, my_chemistry); } //End of function definition. @@ -629,4 +629,4 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra my_rates->crsHeII = 0; my_rates->comp_xray = 0; my_rates->temp_xray = 0; -*/ \ No newline at end of file +*/ diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 0664bd52..3d0292b3 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -7,7 +7,7 @@ subroutine lookup_cool_rates0d(output, dtit, & d, u, v, w, & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, - & idust, idustall, idustfield, + & idust, idustall, idustfield, idustrec, & ih2co, ipiht, iter, igammah, & aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, @@ -137,7 +137,7 @@ subroutine lookup_cool_rates0d(output, dtit, integer output, nratec, nsp, & iexpand, ih2co, ipiht, ispecies, imetal, idim, - & imcool, idust, idustall, idustfield, + & imcool, idust, idustall, idustfield, idustrec, & igammah, ih2optical, iciecool, ithreebody, & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, & iradtrans, irt_honly, iisrffield @@ -513,10 +513,10 @@ subroutine lookup_cool_rates0d(output, dtit, if (imp_eng .eq. 1) then call cool1d_multi_g( - & d, e, u, v, w, de, HI, HII, HeI, HeII, HeIII, + & d, e, u, v, w, de, HI, HII, HeI, HeII, HeIII, & 1, 1, 1, nratec, & iexpand, ispecies, imetal, imcool, - & idust, idustall, idustfield, + & idust, idustall, idustfield, idustrec, & 1, 0, 0, 1, 1, ih2co, ipiht, iter, igammah, & aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, diff --git a/src/clib/rate_functions.c b/src/clib/rate_functions.c index 7d1c288e..0a4690ae 100644 --- a/src/clib/rate_functions.c +++ b/src/clib/rate_functions.c @@ -1334,13 +1334,13 @@ double gasGrain_rate(double T, double units, chemistry_data *my_chemistry) The ISRF heating rate (Krumholz 2014) used here is for a uniform grain size distribution (a = 0.17 um), and optical depth (Omukai 2000) is for a MRN-like broken power-law. - GC racalculate these rates for Omukai's dust model. + GC racalculated these rates for Omukai's dust model. */ grain_coef = 2.57033e-32 * pow(1.033,-0.5) / fgr; double f_vel = 0.5 / sqrt(2.0) + 0.0833333 / sqrt(4.0); // Hollenbach & McKee (1989) considered the contribution of other species // than protons and charged grains, but we now consider only H2 and He - // and neglect charged grains (Schneidef et al. 2006). + // and neglect charged grains (Schneider et al. 2006). return grain_coef * f_vel * pow(T, 0.5) / units; } else { //Calculate energy transfer from gas to dust grains (Equation 2.15, Hollenbach & McKee, 1989). diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index e54d005c..d212ed66 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -561,9 +561,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8, parameter :: eps = 1.d-4 ! Debug -C integer ierr_max -C real*8, allocatable :: dummtrx(:,:), dumvec(:) -C real*8 vecDtot +c integer ierr_max +c real*8, allocatable :: dummtrx(:,:), dumvec(:) +c real*8 vecDtot ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// @@ -1050,7 +1050,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if ( itmask_tmp(i) ) then -! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then +c if (d(i,j,k)*dom .lt. 1.e-2_DKIND) then !! if (d(i,j,k)*dom .lt. !! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 !! & ,1.e6_DKIND)) then @@ -1071,8 +1071,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if (itmask_nr(i)) then - if ( (d(i,j,k)*dom .gt. 1.d7) - & .and.(tgas(i) .gt. 1650.d0) ) then + if ( (icool .eq. 1) .and. (ispecies .gt. 1) .and. + & ((d(i,j,k)*dom .gt. 1.d7) + & .and.(tgas(i) .gt. 1650.d0)) ) then imp_eng(i) = 1 else imp_eng(i) = 0 @@ -1409,8 +1410,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, allocate(idsp(nsp)) allocate(mtrx(nsp,nsp)) allocate(vec(nsp)) -! allocate(dummtrx(nsp,nsp)) -! allocate(dumvec(nsp)) +c allocate(dummtrx(nsp,nsp)) +c allocate(dumvec(nsp)) if ( ispecies .gt. 0 ) then dsp( 1) = de(i,j,k) @@ -1583,13 +1584,17 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, err_max=1.d2 itr=0 - do while ((itr.lt.20) .and. (err_max.gt.1.d-8)) + do while (err_max.gt.1.d-8) + if(itr.ge.20) then + ierr = 1 + go to 9996 + endif call lookup_cool_rates0d(itr, dtit(i), & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, - & idust, idustall, idustfield, + & idust, idustall, idustfield, idustrec, & ih2co, ipiht, iter, igammah, & aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, @@ -1726,7 +1731,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp1, dspdot1, nratec, & iexpand, ispecies, imetal, imcool, - & idust, idustall, idustfield, + & idust, idustall, idustfield, idustrec, & ih2co, ipiht, iter, igammah, & aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, @@ -1885,27 +1890,28 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, vec(isp) = vec(isp)/d(i,j,k) enddo -C if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -C write(*,'(A6,16E10.2)') vec(idsp(:)) -C dummtrx = mtrx -C dumvec = vec -C endif +c if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +c write(*,'(a1,1p60e10.2)') 'a', d(i,j,k)*dom +c & , vec(idsp(:)) +c dummtrx = mtrx +c dumvec = vec +c endif call gaussj_g(nsp, mtrx, vec, ierr) if(ierr .eq. 1) then go to 9998 endif -C if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -C do isp = 1, nsp -C do jsp = 1, nsp -C dumvec(isp) = dumvec(isp) -C & - dummtrx(isp,jsp)*vec(jsp) -C enddo -C enddo -C write(*,'(17E10.2)') d(i,j,k)*dom -C & , dumvec(idsp(:)) -C endif +c if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then +c do isp = 1, nsp +c do jsp = 1, nsp +c dumvec(isp) = dumvec(isp) +c & - dummtrx(isp,jsp)*vec(jsp) +c enddo +c enddo +c write(*,'(a1,1p60e10.2)') 'b', d(i,j,k)*dom +c & , dumvec(idsp(:)) +c endif ! multiply with density again do isp = 1, nsp @@ -1930,7 +1936,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif err_max = 0.d0 -C ierr_max = 0 +c ierr_max = 0 do isp = 1, nsp if(dsp(idsp(isp)) .gt. tiny8) then err = dabs(vec(isp) / dsp(idsp(isp))) @@ -1939,7 +1945,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif if(err .gt. err_max) then err_max = err -C ierr_max = idsp(isp) +c ierr_max = idsp(isp) endif enddo @@ -1948,7 +1954,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 9998 continue 9997 continue +9996 continue +! if(itr.eq.20) +! & write(*,'(A5, 1pe13.5, i3, 1pe13.5, i3, f13.7)') 'done' +! & , d(i,j,k), itr, tgas(i), ierr_max +! & , ttot(i)/dt*0.1 ! Check if the fractions are valid after an iteration @@ -2051,8 +2062,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, deallocate(vec) deallocate(mtrx) -! deallocate(dumvec) -! deallocate(dummtrx) +c deallocate(dumvec) +c deallocate(dummtrx) endif enddo @@ -3335,7 +3346,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Multiply by dust to gas ratio h2dust(i) = h2dust(i) * dust2gas(i) -!! write(*,*) 'a', h2dust(i) endif endif @@ -6042,7 +6052,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, R_PREC correctCd, correctOd, correctMgd, correctAld & , correctSid, correctSd, correctFed R_PREC correctZ - R_PREC tinymetal integer iSN, nSN, iSN0 integer SN_i(SN0_N) R_PREC SN_metal(in, SN0_N) @@ -6371,7 +6380,7 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, if (imchem .eq. 1) then do i = is+1, ie+1 ! if (itmask_metal(i)) then -! if (d(i,j,k)*dom .lt. 1.e6_DKIND) then +c if (d(i,j,k)*dom .lt. 1.e-2_DKIND) then !! if (d(i,j,k)*dom .lt. !! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 !! & ,1.e6_DKIND)) then @@ -6764,51 +6773,50 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, endif ! d(i,j,k) - tinymetal = tiny8 * d(i,j,k) - CI(i,j,k) = max(CI(i,j,k), tinymetal) - CII(i,j,k) = max(CII(i,j,k), tinymetal) - CO(i,j,k) = max(CO(i,j,k), tinymetal) - CO2(i,j,k) = max(CO2(i,j,k), tinymetal) - OI(i,j,k) = max(OI(i,j,k), tinymetal) - OH(i,j,k) = max(OH(i,j,k), tinymetal) - H2O(i,j,k) = max(H2O(i,j,k), tinymetal) - O2(i,j,k) = max(O2(i,j,k), tinymetal) - SiI(i,j,k) = max(SiI(i,j,k), tinymetal) - SiOI(i,j,k) = max(SiOI(i,j,k), tinymetal) - SiO2I(i,j,k) = max(SiO2I(i,j,k), tinymetal) - CH(i,j,k) = max(CH(i,j,k), tinymetal) - CH2(i,j,k) = max(CH2(i,j,k), tinymetal) - COII(i,j,k) = max(COII(i,j,k), tinymetal) - OII(i,j,k) = max(OII(i,j,k), tinymetal) - OHII(i,j,k) = max(OHII(i,j,k), tinymetal) - H2OII(i,j,k) = max(H2OII(i,j,k), tinymetal) - H3OII(i,j,k) = max(H3OII(i,j,k), tinymetal) - O2II(i,j,k) = max(O2II(i,j,k), tinymetal) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - Mg(i,j,k) = max(Mg(i,j,k), tinymetal) - MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tinymetal) - AC(i,j,k) = max(AC(i,j,k), tinymetal) - endif - if (idspecies .gt. 1) then - Al(i,j,k) = max(Al(i,j,k), tinymetal) - S(i,j,k) = max(S(i,j,k), tinymetal) - Fe(i,j,k) = max(Fe(i,j,k), tinymetal) - SiM(i,j,k) = max(SiM(i,j,k), tinymetal) - FeM(i,j,k) = max(FeM(i,j,k), tinymetal) - Mg2SiO4(i,j,k) = max(Mg2SiO4(i,j,k), tinymetal) - Fe3O4(i,j,k) = max(Fe3O4(i,j,k), tinymetal) - SiO2D(i,j,k) = max(SiO2D(i,j,k), tinymetal) - MgO(i,j,k) = max(MgO(i,j,k), tinymetal) - FeS(i,j,k) = max(FeS(i,j,k), tinymetal) - Al2O3(i,j,k) = max(Al2O3(i,j,k), tinymetal) - endif - if (idspecies .gt. 2) then - reforg(i,j,k) = max(reforg(i,j,k), tinymetal) - volorg(i,j,k) = max(volorg(i,j,k), tinymetal) - H2Oice(i,j,k) = max(H2Oice(i,j,k), tinymetal) - endif - endif +! CI(i,j,k) = max(CI(i,j,k), tiny) +! CII(i,j,k) = max(CII(i,j,k), tiny) +! CO(i,j,k) = max(CO(i,j,k), tiny) +! CO2(i,j,k) = max(CO2(i,j,k), tiny) +! OI(i,j,k) = max(OI(i,j,k), tiny) +! OH(i,j,k) = max(OH(i,j,k), tiny) +! H2O(i,j,k) = max(H2O(i,j,k), tiny) +! O2(i,j,k) = max(O2(i,j,k), tiny) +! SiI(i,j,k) = max(SiI(i,j,k), tiny) +! SiOI(i,j,k) = max(SiOI(i,j,k), tiny) +! SiO2I(i,j,k) = max(SiO2I(i,j,k), tiny) +! CH(i,j,k) = max(CH(i,j,k), tiny) +! CH2(i,j,k) = max(CH2(i,j,k), tiny) +! COII(i,j,k) = max(COII(i,j,k), tiny) +! OII(i,j,k) = max(OII(i,j,k), tiny) +! OHII(i,j,k) = max(OHII(i,j,k), tiny) +! H2OII(i,j,k) = max(H2OII(i,j,k), tiny) +! H3OII(i,j,k) = max(H3OII(i,j,k), tiny) +! O2II(i,j,k) = max(O2II(i,j,k), tiny) +! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then +! if (idspecies .gt. 0) then +! Mg(i,j,k) = max(Mg(i,j,k), tiny) +! MgSiO3(i,j,k) = max(MgSiO3(i,j,k), tiny) +! AC(i,j,k) = max(AC(i,j,k), tiny) +! endif +! if (idspecies .gt. 1) then +! Al(i,j,k) = max(Al(i,j,k), tiny) +! S(i,j,k) = max(S(i,j,k), tiny) +! Fe(i,j,k) = max(Fe(i,j,k), tiny) +! SiM(i,j,k) = max(SiM(i,j,k), tiny) +! FeM(i,j,k) = max(FeM(i,j,k), tiny) +! Mg2SiO4(i,j,k) = max(Mg2SiO4(i,j,k), tiny) +! Fe3O4(i,j,k) = max(Fe3O4(i,j,k), tiny) +! SiO2D(i,j,k) = max(SiO2D(i,j,k), tiny) +! MgO(i,j,k) = max(MgO(i,j,k), tiny) +! FeS(i,j,k) = max(FeS(i,j,k), tiny) +! Al2O3(i,j,k) = max(Al2O3(i,j,k), tiny) +! endif +! if (idspecies .gt. 2) then +! reforg(i,j,k) = max(reforg(i,j,k), tiny) +! volorg(i,j,k) = max(volorg(i,j,k), tiny) +! H2Oice(i,j,k) = max(H2Oice(i,j,k), tiny) +! endif +! endif ! endif enddo diff --git a/src/python/dist/pygrackle-0.1-py3.7-linux-x86_64.egg b/src/python/dist/pygrackle-0.1-py3.7-linux-x86_64.egg new file mode 100644 index 0000000000000000000000000000000000000000..6a7242f6e297e475efe0d3f36ff782316a515ea2 GIT binary patch literal 985741 zcmZ6xcT|&Ivp%dMqM#s3iy#O{?_H!sDbl1j1ts(%NQi)h79K%FAQ&JNktSV4nt~v` z29RD9lqQ50siBuZzMbbi>-^69{gJhjeeW`J&Fq4;qIw- z`4jks2Omc8(bUos(=oVbC}E`cpD&s*&GgN8m^AmcnAd53zo*l=dPPm!=u-1xit4IH z!F70kUI_fMN5A4XKXrN;A2yE2;*Uja=j>oNKM0*0o=0z5#qW1zBp=;#pA&y|VFD7v z{YtO*4{d0B0nNi$i=POZyxU(e?Vo=#vGp9Ua6jZ5H|6=MYvQExcFpB7_2)KR{M)$1 zPw2qu;Nc35Md)_s%F<6ke)imS5gP)MDO^47+2qF_{6VV}F4kBi!{~oiivgarqF)QjF-cu^-CaqhewM!B81bATXkZ+ca?zlqqZsy)KLcc~9oxoOL=@{xNE zyIpq?MlIv>4d-~C<-G-4G*1?fw!m;AneMr!dj&PysHK|W3%;SDJejEF^6iJz>3OT} z8e&C0y=dwPDZwemxGyi8b1wNfbW{omD|c0O*;oxn=_e;0~;xG$l5 zzpqc{N5l|uUNe%Kx==Hqi#m}Ha^PQsTliMP%;HRR=C4sq@y}zfA^7J7v>!bB|DE-J 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z%-T@w>t8`2e|;7|ReKqe>KWD6`e)StMW}iSdKs7L z83fe+XV4$)8UFoNUxpuf#@hG%4ff9;BmW)!(o^~wO)>^k3^5|IT{pEBefOGxlfJ zU!J4CmgCPJ>7@hOGf98y&!qp4zUifF*s~C-Pya0BpL?m79!$^tt?7T}|62L~zP0}> ztd}O(&vGIc|5?r-4YFT8kC%2)&muIo{#nEytfXEFcxeXoEMR2&p9TD(5&h>Pd--ku zS)9rKeD^em#_BEGI+lKvy4Bz=qpHr0p?XeKqP>l Oj{swc+9x=`Z~qT0ND3+d literal 0 HcmV?d00001 diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index 4b428cac..7e80fcd9 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -42,6 +42,8 @@ ["H2I", "H2II", "HM"] _fluid_names[3] = _fluid_names[2] + \ ["DI", "DII", "HDI"] +_fluid_names[4] = _fluid_names[3] + \ + ["DM", "HDII", "HeHII"] _rad_trans_names = ['RT_heating_rate', 'RT_HI_ionization_rate', 'RT_HeI_ionization_rate', 'RT_HeII_ionization_rate', diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 6664b732..cd155e1d 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -472,6 +472,9 @@ cdef extern from "grackle_types.h": gr_float *DI_density; gr_float *DII_density; gr_float *HDI_density; + gr_float *DM_density; + gr_float *HDII_density; + gr_float *HeHII_density; gr_float *e_density; gr_float *metal_density; gr_float *dust_density; From 4cce99fcd5e7f9911281527dab491ada1a39d1e5 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Thu, 23 Mar 2023 17:57:44 +0900 Subject: [PATCH 031/151] tests cleared --- src/clib/diff.sh | 12 ------------ src/clib/scopy.sh | 47 ----------------------------------------------- 2 files changed, 59 deletions(-) delete mode 100644 src/clib/diff.sh delete mode 100644 src/clib/scopy.sh diff --git a/src/clib/diff.sh b/src/clib/diff.sh deleted file mode 100644 index 8139ef4b..00000000 --- a/src/clib/diff.sh +++ /dev/null @@ -1,12 +0,0 @@ - diff -q calc_rates_dust_C13.c ~/grackle/src/clib/calc_rates_dust_C13.c - diff -q calc_rates_dust_C20.c ~/grackle/src/clib/calc_rates_dust_C20.c - diff -q calc_rates_dust_C25.c ~/grackle/src/clib/calc_rates_dust_C25.c - diff -q calc_rates_dust_C30.c ~/grackle/src/clib/calc_rates_dust_C30.c - diff -q calc_rates_dust_F13.c ~/grackle/src/clib/calc_rates_dust_F13.c - diff -q calc_rates_dust_F15.c ~/grackle/src/clib/calc_rates_dust_F15.c - diff -q calc_rates_dust_F50.c ~/grackle/src/clib/calc_rates_dust_F50.c - diff -q calc_rates_dust_F80.c ~/grackle/src/clib/calc_rates_dust_F80.c - diff -q calc_rates_dust_P170.c ~/grackle/src/clib/calc_rates_dust_P170.c - diff -q calc_rates_dust_P200.c ~/grackle/src/clib/calc_rates_dust_P200.c - diff -q calc_rates_dust_Y19.c ~/grackle/src/clib/calc_rates_dust_Y19.c - diff -q calc_rates_dust_loc.c ~/grackle/src/clib/calc_rates_dust_loc.c diff --git a/src/clib/scopy.sh b/src/clib/scopy.sh deleted file mode 100644 index f3f52dfa..00000000 --- a/src/clib/scopy.sh +++ /dev/null @@ -1,47 +0,0 @@ -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_grain_size_increment_1d.F _calc_grain_size_increment_1d.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_dust_pop3_c30.c _calc_rates_dust_pop3_c30.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_dust_pop3_f13.c _calc_rates_dust_pop3_f13.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_g.F _calc_rates_g.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calc_rates_md.c _calc_rates_md.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_cooling_time.c _calculate_cooling_time.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_gamma.c _calculate_gamma.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_pressure.c _calculate_pressure.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/calculate_temperature.c _calculate_temperature.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/cool1d_multi_g.F _cool1d_multi_g.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/cool_multi_time_g.F _cool_multi_time_g.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle_chemistry_data.h _grackle_chemistry_data.h -#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle_fortran_interface.def _grackle_fortran_interface.def -#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle.h _grackle.h -#rsync -truv lab:/home/genchiaki/grackle/src/clib/grackle_types.h _grackle_types.h -#rsync -truv lab:/home/genchiaki/grackle/src/clib/initialize_chemistry_data.c _initialize_chemistry_data.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/lookup_cool_rates0d.F _lookup_cool_rates0d.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/lookup_dust_rates1d.F _lookup_dust_rates1d.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.mach.hive-gcc _Make.mach.hive-gcc -#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.mach.linux-gnu _Make.mach.linux-gnu -#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.mach.win10 _Make.mach.win10 -#rsync -truv lab:/home/genchiaki/grackle/src/clib/set_default_chemistry_parameters.c _set_default_chemistry_parameters.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/solve_chemistry.c _solve_chemistry.c -#rsync -truv lab:/home/genchiaki/grackle/src/clib/solve_rate_cool_g.F _solve_rate_cool_g.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/gaussj_g.F gaussj_g.F -#rsync -truv lab:/home/genchiaki/grackle/src/clib/Make.config.objects _Make.config.objects - -#mv _calc_rates_g.F calc_rates_g.F -#mv _calculate_cooling_time.c calculate_cooling_time.c -#mv _calculate_gamma.c calculate_gamma.c -#mv _calculate_pressure.c calculate_pressure.c -#mv _calculate_temperature.c calculate_temperature.c -#mv _cool1d_multi_g.F cool1d_multi_g.F -#mv _cool_multi_time_g.F cool_multi_time_g.F -#mv _grackle_chemistry_data.h grackle_chemistry_data.h -#mv _grackle_fortran_interface.def grackle_fortran_interface.def -#mv _grackle.h grackle.h -#mv _grackle_types.h grackle_types.h -#mv _initialize_chemistry_data.c initialize_chemistry_data.c -#mv _lookup_cool_rates0d.F lookup_cool_rates0d.F -#mv _lookup_dust_rates1d.F lookup_dust_rates1d.F -#mv _Make.mach.hive-gcc Make.mach.hive-gcc -#mv _Make.mach.linux-gnu Make.mach.linux-gnu -#mv _set_default_chemistry_parameters.c set_default_chemistry_parameters.c -#mv _solve_chemistry.c solve_chemistry.c -#mv _solve_rate_cool_g.F solve_rate_cool_g.F -#mv _Make.config.objects Make.config.objects From 00bbbb0f9c9b2b907c6fb4a1be03f1e000d8c599 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 18 Apr 2023 13:57:50 +0100 Subject: [PATCH 032/151] Merger remnants. --- src/clib/solve_chemistry.c | 5 ++--- src/clib/solve_rate_cool_g.F | 13 +++++++------ 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index b8cdfde2..27731ea1 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -84,7 +84,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( long long *metDataSize, double *metCooling, double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, - , int *imchem, int *igrgr + int *imchem, int *igrgr , gr_float *DM, gr_float *HDII, gr_float *HeHII , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 , gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2 @@ -438,8 +438,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->use_specific_heating_rate, my_fields->volumetric_heating_rate, my_fields->specific_heating_rate, - my_fields->isrf_habing - ,&my_chemistry->metal_chemistry + &my_chemistry->metal_chemistry ,&my_chemistry->grain_growth , my_fields->DM_density , my_fields->HDII_density diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 4f3b0db2..ecb275cd 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -2561,6 +2561,13 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, do k = ks+1, ke+1 do j = js+1, je+1 do i = is+1, ie+1 + metal(i,j,k) = max(metal(i,j,k), tiny) + if (metal(i,j,k) .gt. d(i,j,k)) then + write(6, *) 'WARNING: metal density exceeds ', + & 'total density!' + write(6, *) 'i, j, k, metal, density = ', + & i, j, k, metal(i,j,k), d(i,j,k) + endif C if( immulti .gt. 0 ) then C metal_loc(i,j,k) = max(metal_loc(i,j,k), tiny) C metal_C13(i,j,k) = max(metal_C13(i,j,k), tiny) @@ -2639,12 +2646,6 @@ subroutine ceiling_species_g(d, de, HI, HII, HeI, HeII, HeIII, H2Oice(i,j,k) = max(H2Oice(i,j,k), tiny) endif !! endif - metal(i,j,k) = max(metal(i,j,k), tiny) - if (metal(i,j,k) .gt. d(i,j,k)) then - write(6, *) 'WARNING: metal density exceeds ', - & 'total density!' - write(6, *) 'i, j, k, metal, density = ', - & i, j, k, metal(i,j,k), d(i,j,k) endif enddo enddo From 7f7e08b78b88ded1cb658e4fc7b465470bff0e0d Mon Sep 17 00:00:00 2001 From: genchiaki Date: Wed, 17 May 2023 10:35:37 +0900 Subject: [PATCH 033/151] fix a conflict --- src/clib/Make.mach.cfca-an | 85 ++++++++++++++++++++++++++++++++++++ src/clib/auto_get_version.c | 4 +- src/clib/solve_rate_cool_g.F | 20 ++++----- 3 files changed, 97 insertions(+), 12 deletions(-) create mode 100644 src/clib/Make.mach.cfca-an diff --git a/src/clib/Make.mach.cfca-an b/src/clib/Make.mach.cfca-an new file mode 100644 index 00000000..e5573f9a --- /dev/null +++ b/src/clib/Make.mach.cfca-an @@ -0,0 +1,85 @@ +#======================================================================= +# +# FILE: Make.mach.linux-gnu +# +# DESCRIPTION: Makefile settings for a machine running Ubuntu +# +# AUTHOR: Rick Wagner (rick@ucsd.edu) +# +# DATE: 2008-09-16 +# +# This configuration assumes that build-essentials, gfortran, +# OpenMPI and HDF5 have been installed using apt-get. +# +#======================================================================= + +MACH_TEXT = Use apt-get to install libhdf5-serial-dev gfortran +MACH_VALID = 1 +MACH_FILE = Make.mach.linux-gnu + +#----------------------------------------------------------------------- +# Install paths (local variables) +#----------------------------------------------------------------------- + +#----------------------------------------------------------------------- +# Compiler settings +#----------------------------------------------------------------------- + +MACH_CC_NOMPI = gcc # C compiler +MACH_CXX_NOMPI = g++ # C++ compiler +MACH_FC_NOMPI = gfortran # Fortran 77 +MACH_F90_NOMPI = gfortran # Fortran 90 +MACH_LD_NOMPI = gcc # Linker +MACH_LIBTOOL = libtool + +#----------------------------------------------------------------------- +# Machine-dependent defines +#----------------------------------------------------------------------- + +MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC -std=c11 -Wno-unknown-pragmas + +#----------------------------------------------------------------------- +# Compiler flag settings +#----------------------------------------------------------------------- + +MACH_OMPFLAGS = #-fopenmp +MACH_CPPFLAGS = -P -traditional +MACH_CFLAGS = +MACH_CXXFLAGS = +MACH_FFLAGS = -fno-second-underscore -ffixed-line-length-132 +MACH_F90FLAGS = -fno-second-underscore +MACH_LDFLAGS = + +#----------------------------------------------------------------------- +# Optimization flags +#----------------------------------------------------------------------- + +MACH_OPT_WARN = -Wall -g +MACH_OPT_DEBUG = -g +MACH_OPT_HIGH = -O2 +MACH_OPT_AGGRESSIVE = -O3 -g + +#----------------------------------------------------------------------- +# Includes +#----------------------------------------------------------------------- + +LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes + +MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) + +#----------------------------------------------------------------------- +# Libraries +#----------------------------------------------------------------------- + +LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries +LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries + +MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) + +#----------------------------------------------------------------------- +# Installation +#----------------------------------------------------------------------- + +MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_LIB_DIR = +MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c index c0208192..7e86b480 100644 --- a/src/clib/auto_get_version.c +++ b/src/clib/auto_get_version.c @@ -3,8 +3,8 @@ // the following macros are auto-generated: #define AUTO_VERSION "3.2.dev2" -#define AUTO_BRANCH "genchiaki_merge" -#define AUTO_REVISION "ae8cf65665b3145d409df8dd5d3ce703bdb5ab75" +#define AUTO_BRANCH "genmerge-0418" +#define AUTO_REVISION "00bbbb0f9c9b2b907c6fb4a1be03f1e000d8c599" // test that ensures that all macros were correctly defined: #if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index ecb275cd..6537b312 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -245,12 +245,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer icool, in, jn, kn, is, js, ks, ie, je, ke, nratec, & iexpand, ih2co, ipiht, ispecies, imetal, idim, - & ierr, imcool, idust, idustall, idustfield, idustrec, + & ierror, imcool, idust, idustall, idustfield, idustrec, & igammah, ih2optical, iciecool, ithreebody, & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, & iradtrans, iradcoupled, iradstep, irt_honly, & imchem, igrgr, - & iisrffield, iH2shieldcustom, itmax, exititmax + & iisrffield, iH2shieldcustom, ierr, itmax, exititmax real*8 dx, dt, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, dtoh, z_solar, @@ -1570,9 +1570,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Search for the timestep for which chemistry converges - ierr=1 + ierror=1 itr_time=0 - do while ((ierr.eq.1)) + do while ((ierror.eq.1)) ! If not converge, restore arrays at ttot(i) @@ -1585,7 +1585,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, itr=0 do while (err_max.gt.1.d-8) if(itr.ge.20) then - ierr = 1 + ierror = 1 go to 9996 endif @@ -1896,8 +1896,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, c dumvec = vec c endif - call gaussj_g(nsp, mtrx, vec, ierr) - if(ierr .eq. 1) then + call gaussj_g(nsp, mtrx, vec, ierror) + if(ierror .eq. 1) then go to 9998 endif @@ -1927,7 +1927,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do isp = 1, nsp if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then - ierr = 1 + ierror = 1 go to 9997 endif enddo @@ -1966,11 +1966,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do isp = 1, nsp if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then - ierr = 1 + ierror = 1 endif enddo endif - if(ierr .eq. 1) then + if(ierror .eq. 1) then dtit(i) = 0.5d0*dtit(i) endif From 76a431bdac374ab90e92f0d170f7262931978c4c Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 22 May 2023 16:28:22 +0100 Subject: [PATCH 034/151] Revert changes to linux make file. --- src/clib/Make.mach.linux-gnu | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/clib/Make.mach.linux-gnu b/src/clib/Make.mach.linux-gnu index f39ea835..b5311a74 100644 --- a/src/clib/Make.mach.linux-gnu +++ b/src/clib/Make.mach.linux-gnu @@ -42,7 +42,7 @@ MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC # Compiler flag settings #----------------------------------------------------------------------- -MACH_OMPFLAGS = #-fopenmp +MACH_OMPFLAGS = -fopenmp MACH_CPPFLAGS = -P -traditional MACH_CFLAGS = MACH_CXXFLAGS = @@ -63,7 +63,7 @@ MACH_OPT_AGGRESSIVE = -O3 -g # Includes #----------------------------------------------------------------------- -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes +LOCAL_INCLUDES_HDF5 = -I/usr/include/hdf5/serial # HDF5 includes MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) @@ -71,7 +71,7 @@ MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) # Libraries #----------------------------------------------------------------------- -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries +LOCAL_LIBS_HDF5 = -L/usr/lib/x86_64-linux-gnu/ -lhdf5_serial -lz # HDF5 libraries LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) @@ -80,6 +80,6 @@ MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) # Installation #----------------------------------------------------------------------- -MACH_INSTALL_PREFIX = $(HOME)/usr/local +MACH_INSTALL_PREFIX = $(HOME)/local MACH_INSTALL_LIB_DIR = MACH_INSTALL_INCLUDE_DIR = From a1e7588861efa49dc75e461be9f0e1a30b26af37 Mon Sep 17 00:00:00 2001 From: genchiaki <60615849+genchiaki@users.noreply.github.com> Date: Sat, 27 May 2023 11:11:32 +0900 Subject: [PATCH 035/151] Update src/clib/initialize_rates.c Co-authored-by: Matthew Abruzzo --- src/clib/initialize_rates.c | 82 ------------------------------------- 1 file changed, 82 deletions(-) diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 2bd07dae..c4a161bb 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -548,85 +548,3 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra return SUCCESS; } -/* GENCHIAKI ADDITIONAL RATES - my_rates->k125 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k129 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k130 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k131 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k132 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k133 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k134 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k135 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k136 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k137 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k148 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k149 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k150 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k151 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k152 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->k153 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - - my_rates->kz15 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz16 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz17 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz18 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz19 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz20 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz21 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz22 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz23 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz24 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz25 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz26 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz27 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz28 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz29 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz30 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz31 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz32 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz33 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz34 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz35 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz36 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz37 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz38 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz39 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz40 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz41 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz42 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz43 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz44 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz45 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz46 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz47 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz48 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz49 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz50 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz51 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz52 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz53 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->kz54 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - - my_rates->cieY06 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - - my_rates->n_cr_n = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->n_cr_d1 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - my_rates->n_cr_d2 = malloc(my_chemistry->NumberOfTemperatureBins * sizeof(double)); - - my_rates->k24 = 0; - my_rates->k25 = 0; - my_rates->k26 = 0; - my_rates->k27 = 0; - my_rates->k28 = 0; - my_rates->k29 = 0; - my_rates->k30 = 0; - my_rates->k31 = 0; - my_rates->piHI = 0; - my_rates->piHeII = 0; - my_rates->piHeI = 0; - my_rates->crsHI = 0; - my_rates->crsHeI = 0; - my_rates->crsHeII = 0; - my_rates->comp_xray = 0; - my_rates->temp_xray = 0; -*/ From d289462adbcc7eb4bf319ef7d15f91a7b216ca32 Mon Sep 17 00:00:00 2001 From: genchiaki Date: Mon, 5 Jun 2023 12:22:11 +0900 Subject: [PATCH 036/151] answer to comments/questions --- .gitignore | 1 + src/clib/auto_get_version.c | 4 +- src/clib/calc_rates_dust.c | 162 +++++++++--------- src/clib/calc_rates_dust_C13.c | 92 +++++----- src/clib/calc_rates_dust_C20.c | 100 +++++------ src/clib/calc_rates_dust_C25.c | 100 +++++------ src/clib/calc_rates_dust_C30.c | 100 +++++------ src/clib/calc_rates_dust_F13.c | 84 ++++----- src/clib/calc_rates_dust_F15.c | 84 ++++----- src/clib/calc_rates_dust_F50.c | 84 ++++----- src/clib/calc_rates_dust_F80.c | 84 ++++----- src/clib/calc_rates_dust_P170.c | 84 ++++----- src/clib/calc_rates_dust_P200.c | 76 ++++---- src/clib/calc_rates_dust_Y19.c | 48 +++--- src/clib/calc_rates_dust_loc.c | 84 ++++----- src/clib/calc_tdust_1d_g.F | 17 -- src/clib/calculate_cooling_time.c | 54 +++--- src/clib/calculate_dust_temperature.c | 54 +++--- src/clib/cool1d_multi_g.F | 122 +++---------- src/clib/grackle_chemistry_data.h | 24 ++- src/clib/solve_chemistry.c | 82 ++++----- src/clib/solve_rate_cool_g.F | 64 ++----- .../dist/pygrackle-0.1-py3.7-linux-x86_64.egg | Bin 985741 -> 0 bytes 23 files changed, 737 insertions(+), 867 deletions(-) delete mode 100644 src/python/dist/pygrackle-0.1-py3.7-linux-x86_64.egg diff --git a/.gitignore b/.gitignore index 8258d332..32dcd8b4 100644 --- a/.gitignore +++ b/.gitignore @@ -9,6 +9,7 @@ syntax: glob *.lo *~ *.pyc +*.egg *.exe *.so *.dylib diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c index 7e86b480..6e1a7498 100644 --- a/src/clib/auto_get_version.c +++ b/src/clib/auto_get_version.c @@ -3,8 +3,8 @@ // the following macros are auto-generated: #define AUTO_VERSION "3.2.dev2" -#define AUTO_BRANCH "genmerge-0418" -#define AUTO_REVISION "00bbbb0f9c9b2b907c6fb4a1be03f1e000d8c599" +#define AUTO_BRANCH "genchiaki_merge2" +#define AUTO_REVISION "a1e7588861efa49dc75e461be9f0e1a30b26af37" // test that ensures that all macros were correctly defined: #if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) diff --git a/src/clib/calc_rates_dust.c b/src/clib/calc_rates_dust.c index 69ee5692..edc4f3af 100644 --- a/src/clib/calc_rates_dust.c +++ b/src/clib/calc_rates_dust.c @@ -186,100 +186,100 @@ int calc_rates_dust(chemistry_data *my_chemistry, int iSN, iTd, imom, itab; NSN = 12; - my_chemistry->SN0_N = NSN; + my_rates->SN0_N = NSN; - my_chemistry->SN0_XC = malloc(NSN * sizeof(double)); - my_chemistry->SN0_XO = malloc(NSN * sizeof(double)); - my_chemistry->SN0_XMg = malloc(NSN * sizeof(double)); - my_chemistry->SN0_XAl = malloc(NSN * sizeof(double)); - my_chemistry->SN0_XSi = malloc(NSN * sizeof(double)); - my_chemistry->SN0_XS = malloc(NSN * sizeof(double)); - my_chemistry->SN0_XFe = malloc(NSN * sizeof(double)); + my_rates->SN0_XC = malloc(NSN * sizeof(double)); + my_rates->SN0_XO = malloc(NSN * sizeof(double)); + my_rates->SN0_XMg = malloc(NSN * sizeof(double)); + my_rates->SN0_XAl = malloc(NSN * sizeof(double)); + my_rates->SN0_XSi = malloc(NSN * sizeof(double)); + my_rates->SN0_XS = malloc(NSN * sizeof(double)); + my_rates->SN0_XFe = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fC = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fO = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fMg = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fAl = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fSi = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fS = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fFe = malloc(NSN * sizeof(double)); + my_rates->SN0_fC = malloc(NSN * sizeof(double)); + my_rates->SN0_fO = malloc(NSN * sizeof(double)); + my_rates->SN0_fMg = malloc(NSN * sizeof(double)); + my_rates->SN0_fAl = malloc(NSN * sizeof(double)); + my_rates->SN0_fSi = malloc(NSN * sizeof(double)); + my_rates->SN0_fS = malloc(NSN * sizeof(double)); + my_rates->SN0_fFe = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fSiM = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fFeM = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fMg2SiO4 = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fMgSiO3 = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fFe3O4 = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fAC = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fSiO2D = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fMgO = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fFeS = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fAl2O3 = malloc(NSN * sizeof(double)); - my_chemistry->SN0_freforg = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fvolorg = malloc(NSN * sizeof(double)); - my_chemistry->SN0_fH2Oice = malloc(NSN * sizeof(double)); + my_rates->SN0_fSiM = malloc(NSN * sizeof(double)); + my_rates->SN0_fFeM = malloc(NSN * sizeof(double)); + my_rates->SN0_fMg2SiO4 = malloc(NSN * sizeof(double)); + my_rates->SN0_fMgSiO3 = malloc(NSN * sizeof(double)); + my_rates->SN0_fFe3O4 = malloc(NSN * sizeof(double)); + my_rates->SN0_fAC = malloc(NSN * sizeof(double)); + my_rates->SN0_fSiO2D = malloc(NSN * sizeof(double)); + my_rates->SN0_fMgO = malloc(NSN * sizeof(double)); + my_rates->SN0_fFeS = malloc(NSN * sizeof(double)); + my_rates->SN0_fAl2O3 = malloc(NSN * sizeof(double)); + my_rates->SN0_freforg = malloc(NSN * sizeof(double)); + my_rates->SN0_fvolorg = malloc(NSN * sizeof(double)); + my_rates->SN0_fH2Oice = malloc(NSN * sizeof(double)); for(iSN = 0; iSN < NSN; iSN++) { - my_chemistry->SN0_XC [iSN] = 0.0; - my_chemistry->SN0_XO [iSN] = 0.0; - my_chemistry->SN0_XMg[iSN] = 0.0; - my_chemistry->SN0_XAl[iSN] = 0.0; - my_chemistry->SN0_XSi[iSN] = 0.0; - my_chemistry->SN0_XS [iSN] = 0.0; - my_chemistry->SN0_XFe[iSN] = 0.0; + my_rates->SN0_XC [iSN] = 0.0; + my_rates->SN0_XO [iSN] = 0.0; + my_rates->SN0_XMg[iSN] = 0.0; + my_rates->SN0_XAl[iSN] = 0.0; + my_rates->SN0_XSi[iSN] = 0.0; + my_rates->SN0_XS [iSN] = 0.0; + my_rates->SN0_XFe[iSN] = 0.0; - my_chemistry->SN0_fC [iSN] = 0.0; - my_chemistry->SN0_fO [iSN] = 0.0; - my_chemistry->SN0_fMg[iSN] = 0.0; - my_chemistry->SN0_fAl[iSN] = 0.0; - my_chemistry->SN0_fSi[iSN] = 0.0; - my_chemistry->SN0_fS [iSN] = 0.0; - my_chemistry->SN0_fFe[iSN] = 0.0; + my_rates->SN0_fC [iSN] = 0.0; + my_rates->SN0_fO [iSN] = 0.0; + my_rates->SN0_fMg[iSN] = 0.0; + my_rates->SN0_fAl[iSN] = 0.0; + my_rates->SN0_fSi[iSN] = 0.0; + my_rates->SN0_fS [iSN] = 0.0; + my_rates->SN0_fFe[iSN] = 0.0; - my_chemistry->SN0_fSiM [iSN] = 0.0; - my_chemistry->SN0_fFeM [iSN] = 0.0; - my_chemistry->SN0_fMg2SiO4 [iSN] = 0.0; - my_chemistry->SN0_fMgSiO3 [iSN] = 0.0; - my_chemistry->SN0_fFe3O4 [iSN] = 0.0; - my_chemistry->SN0_fAC [iSN] = 0.0; - my_chemistry->SN0_fSiO2D [iSN] = 0.0; - my_chemistry->SN0_fMgO [iSN] = 0.0; - my_chemistry->SN0_fFeS [iSN] = 0.0; - my_chemistry->SN0_fAl2O3 [iSN] = 0.0; - my_chemistry->SN0_freforg [iSN] = 0.0; - my_chemistry->SN0_fvolorg [iSN] = 0.0; - my_chemistry->SN0_fH2Oice [iSN] = 0.0; + my_rates->SN0_fSiM [iSN] = 0.0; + my_rates->SN0_fFeM [iSN] = 0.0; + my_rates->SN0_fMg2SiO4 [iSN] = 0.0; + my_rates->SN0_fMgSiO3 [iSN] = 0.0; + my_rates->SN0_fFe3O4 [iSN] = 0.0; + my_rates->SN0_fAC [iSN] = 0.0; + my_rates->SN0_fSiO2D [iSN] = 0.0; + my_rates->SN0_fMgO [iSN] = 0.0; + my_rates->SN0_fFeS [iSN] = 0.0; + my_rates->SN0_fAl2O3 [iSN] = 0.0; + my_rates->SN0_freforg [iSN] = 0.0; + my_rates->SN0_fvolorg [iSN] = 0.0; + my_rates->SN0_fH2Oice [iSN] = 0.0; } - my_chemistry->SN0_r0SiM = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0FeM = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0Mg2SiO4 = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0MgSiO3 = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0Fe3O4 = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0AC = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0SiO2D = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0MgO = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0FeS = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0Al2O3 = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0reforg = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0volorg = malloc(NSN * 3 * sizeof(double)); - my_chemistry->SN0_r0H2Oice = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0SiM = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0FeM = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0Mg2SiO4 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0MgSiO3 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0Fe3O4 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0AC = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0SiO2D = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0MgO = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0FeS = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0Al2O3 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0reforg = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0volorg = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0H2Oice = malloc(NSN * 3 * sizeof(double)); itab = 0; for(iSN = 0; iSN < NSN; iSN++) { for(imom = 0; imom < 3; imom++) { - my_chemistry->SN0_r0SiM [itab] = 0.0; - my_chemistry->SN0_r0FeM [itab] = 0.0; - my_chemistry->SN0_r0Mg2SiO4 [itab] = 0.0; - my_chemistry->SN0_r0MgSiO3 [itab] = 0.0; - my_chemistry->SN0_r0Fe3O4 [itab] = 0.0; - my_chemistry->SN0_r0AC [itab] = 0.0; - my_chemistry->SN0_r0SiO2D [itab] = 0.0; - my_chemistry->SN0_r0MgO [itab] = 0.0; - my_chemistry->SN0_r0FeS [itab] = 0.0; - my_chemistry->SN0_r0Al2O3 [itab] = 0.0; - my_chemistry->SN0_r0reforg [itab] = 0.0; - my_chemistry->SN0_r0volorg [itab] = 0.0; - my_chemistry->SN0_r0H2Oice [itab] = 0.0; + my_rates->SN0_r0SiM [itab] = 0.0; + my_rates->SN0_r0FeM [itab] = 0.0; + my_rates->SN0_r0Mg2SiO4 [itab] = 0.0; + my_rates->SN0_r0MgSiO3 [itab] = 0.0; + my_rates->SN0_r0Fe3O4 [itab] = 0.0; + my_rates->SN0_r0AC [itab] = 0.0; + my_rates->SN0_r0SiO2D [itab] = 0.0; + my_rates->SN0_r0MgO [itab] = 0.0; + my_rates->SN0_r0FeS [itab] = 0.0; + my_rates->SN0_r0Al2O3 [itab] = 0.0; + my_rates->SN0_r0reforg [itab] = 0.0; + my_rates->SN0_r0volorg [itab] = 0.0; + my_rates->SN0_r0H2Oice [itab] = 0.0; itab++; } } diff --git a/src/clib/calc_rates_dust_C13.c b/src/clib/calc_rates_dust_C13.c index ea6b4ad1..a12b263a 100644 --- a/src/clib/calc_rates_dust_C13.c +++ b/src/clib/calc_rates_dust_C13.c @@ -23,58 +23,58 @@ int calc_rates_dust_C13(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 2.65314e-01; - my_chemistry->SN0_XO [iSN] = 3.00982e-01; - my_chemistry->SN0_XMg[iSN] = 3.06651e-02; - my_chemistry->SN0_XAl[iSN] = 2.47296e-04; - my_chemistry->SN0_XSi[iSN] = 6.38319e-02; - my_chemistry->SN0_XS [iSN] = 3.40910e-02; - my_chemistry->SN0_XFe[iSN] = 9.62448e-02; + my_rates->SN0_XC [iSN] = 2.65314e-01; + my_rates->SN0_XO [iSN] = 3.00982e-01; + my_rates->SN0_XMg[iSN] = 3.06651e-02; + my_rates->SN0_XAl[iSN] = 2.47296e-04; + my_rates->SN0_XSi[iSN] = 6.38319e-02; + my_rates->SN0_XS [iSN] = 3.40910e-02; + my_rates->SN0_XFe[iSN] = 9.62448e-02; - my_chemistry->SN0_fC [iSN] = 2.16731e-01; - my_chemistry->SN0_fO [iSN] = 2.99231e-01; - my_chemistry->SN0_fMg[iSN] = 3.03586e-02; - my_chemistry->SN0_fAl[iSN] = 2.47296e-04; - my_chemistry->SN0_fSi[iSN] = 4.59041e-02; - my_chemistry->SN0_fS [iSN] = 3.40903e-02; - my_chemistry->SN0_fFe[iSN] = 7.22586e-02; + my_rates->SN0_fC [iSN] = 2.16731e-01; + my_rates->SN0_fO [iSN] = 2.99231e-01; + my_rates->SN0_fMg[iSN] = 3.03586e-02; + my_rates->SN0_fAl[iSN] = 2.47296e-04; + my_rates->SN0_fSi[iSN] = 4.59041e-02; + my_rates->SN0_fS [iSN] = 3.40903e-02; + my_rates->SN0_fFe[iSN] = 7.22586e-02; - my_chemistry->SN0_fSiM [iSN] = 1.65746e-02; - my_chemistry->SN0_fFeM [iSN] = 2.39849e-02; - my_chemistry->SN0_fMg2SiO4 [iSN] = 8.69522e-04; - my_chemistry->SN0_fMgSiO3 [iSN] = 2.87802e-06; - my_chemistry->SN0_fAC [iSN] = 4.85826e-02; - my_chemistry->SN0_fSiO2D [iSN] = 2.52534e-03; - my_chemistry->SN0_fMgO [iSN] = 1.28672e-05; - my_chemistry->SN0_fFeS [iSN] = 2.09730e-06; + my_rates->SN0_fSiM [iSN] = 1.65746e-02; + my_rates->SN0_fFeM [iSN] = 2.39849e-02; + my_rates->SN0_fMg2SiO4 [iSN] = 8.69522e-04; + my_rates->SN0_fMgSiO3 [iSN] = 2.87802e-06; + my_rates->SN0_fAC [iSN] = 4.85826e-02; + my_rates->SN0_fSiO2D [iSN] = 2.52534e-03; + my_rates->SN0_fMgO [iSN] = 1.28672e-05; + my_rates->SN0_fFeS [iSN] = 2.09730e-06; itab0 = 3 * iSN; - my_chemistry->SN0_r0SiM [itab0 + 0] = 1.68557e-06; - my_chemistry->SN0_r0FeM [itab0 + 0] = 4.62542e-06; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.82163e-06; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 7.26303e-07; - my_chemistry->SN0_r0AC [itab0 + 0] = 4.82296e-06; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.33530e-06; - my_chemistry->SN0_r0MgO [itab0 + 0] = 1.59029e-06; - my_chemistry->SN0_r0FeS [itab0 + 0] = 6.16010e-07; + my_rates->SN0_r0SiM [itab0 + 0] = 1.68557e-06; + my_rates->SN0_r0FeM [itab0 + 0] = 4.62542e-06; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.82163e-06; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 7.26303e-07; + my_rates->SN0_r0AC [itab0 + 0] = 4.82296e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.33530e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 1.59029e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 6.16010e-07; - my_chemistry->SN0_r0SiM [itab0 + 1] = 9.75226e-12; - my_chemistry->SN0_r0FeM [itab0 + 1] = 3.82292e-11; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 5.83823e-12; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 7.49856e-13; - my_chemistry->SN0_r0AC [itab0 + 1] = 3.91353e-11; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 5.91862e-12; - my_chemistry->SN0_r0MgO [itab0 + 1] = 7.21459e-12; - my_chemistry->SN0_r0FeS [itab0 + 1] = 4.56500e-13; + my_rates->SN0_r0SiM [itab0 + 1] = 9.75226e-12; + my_rates->SN0_r0FeM [itab0 + 1] = 3.82292e-11; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 5.83823e-12; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 7.49856e-13; + my_rates->SN0_r0AC [itab0 + 1] = 3.91353e-11; + my_rates->SN0_r0SiO2D [itab0 + 1] = 5.91862e-12; + my_rates->SN0_r0MgO [itab0 + 1] = 7.21459e-12; + my_rates->SN0_r0FeS [itab0 + 1] = 4.56500e-13; - my_chemistry->SN0_r0SiM [itab0 + 2] = 1.74046e-16; - my_chemistry->SN0_r0FeM [itab0 + 2] = 4.68445e-16; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 3.61356e-17; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.57511e-18; - my_chemistry->SN0_r0AC [itab0 + 2] = 5.15140e-16; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 5.31739e-17; - my_chemistry->SN0_r0MgO [itab0 + 2] = 4.84120e-17; - my_chemistry->SN0_r0FeS [itab0 + 2] = 4.16699e-19; + my_rates->SN0_r0SiM [itab0 + 2] = 1.74046e-16; + my_rates->SN0_r0FeM [itab0 + 2] = 4.68445e-16; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 3.61356e-17; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.57511e-18; + my_rates->SN0_r0AC [itab0 + 2] = 5.15140e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 5.31739e-17; + my_rates->SN0_r0MgO [itab0 + 2] = 4.84120e-17; + my_rates->SN0_r0FeS [itab0 + 2] = 4.16699e-19; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_C20.c b/src/clib/calc_rates_dust_C20.c index 632ef05a..28f3c16b 100644 --- a/src/clib/calc_rates_dust_C20.c +++ b/src/clib/calc_rates_dust_C20.c @@ -23,62 +23,62 @@ int calc_rates_dust_C20(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 1.00183e-01; - my_chemistry->SN0_XO [iSN] = 6.06515e-01; - my_chemistry->SN0_XMg[iSN] = 2.75968e-02; - my_chemistry->SN0_XAl[iSN] = 1.87118e-04; - my_chemistry->SN0_XSi[iSN] = 1.00051e-01; - my_chemistry->SN0_XS [iSN] = 6.02208e-02; - my_chemistry->SN0_XFe[iSN] = 3.07560e-02; + my_rates->SN0_XC [iSN] = 1.00183e-01; + my_rates->SN0_XO [iSN] = 6.06515e-01; + my_rates->SN0_XMg[iSN] = 2.75968e-02; + my_rates->SN0_XAl[iSN] = 1.87118e-04; + my_rates->SN0_XSi[iSN] = 1.00051e-01; + my_rates->SN0_XS [iSN] = 6.02208e-02; + my_rates->SN0_XFe[iSN] = 3.07560e-02; - my_chemistry->SN0_fC [iSN] = 8.74563e-02; - my_chemistry->SN0_fO [iSN] = 6.04383e-01; - my_chemistry->SN0_fMg[iSN] = 2.63753e-02; - my_chemistry->SN0_fAl[iSN] = 1.87118e-04; - my_chemistry->SN0_fSi[iSN] = 6.44592e-02; - my_chemistry->SN0_fS [iSN] = 6.02018e-02; - my_chemistry->SN0_fFe[iSN] = 2.69505e-02; + my_rates->SN0_fC [iSN] = 8.74563e-02; + my_rates->SN0_fO [iSN] = 6.04383e-01; + my_rates->SN0_fMg[iSN] = 2.63753e-02; + my_rates->SN0_fAl[iSN] = 1.87118e-04; + my_rates->SN0_fSi[iSN] = 6.44592e-02; + my_rates->SN0_fS [iSN] = 6.02018e-02; + my_rates->SN0_fFe[iSN] = 2.69505e-02; - my_chemistry->SN0_fSiM [iSN] = 3.44388e-02; - my_chemistry->SN0_fFeM [iSN] = 3.77223e-03; - my_chemistry->SN0_fMg2SiO4 [iSN] = 1.90086e-03; - my_chemistry->SN0_fMgSiO3 [iSN] = 2.57266e-06; - my_chemistry->SN0_fAC [iSN] = 1.27270e-02; - my_chemistry->SN0_fSiO2D [iSN] = 1.65484e-03; - my_chemistry->SN0_fMgO [iSN] = 9.48713e-04; - my_chemistry->SN0_fFeS [iSN] = 5.23050e-05; - my_chemistry->SN0_fAl2O3 [iSN] = 1.31693e-29; + my_rates->SN0_fSiM [iSN] = 3.44388e-02; + my_rates->SN0_fFeM [iSN] = 3.77223e-03; + my_rates->SN0_fMg2SiO4 [iSN] = 1.90086e-03; + my_rates->SN0_fMgSiO3 [iSN] = 2.57266e-06; + my_rates->SN0_fAC [iSN] = 1.27270e-02; + my_rates->SN0_fSiO2D [iSN] = 1.65484e-03; + my_rates->SN0_fMgO [iSN] = 9.48713e-04; + my_rates->SN0_fFeS [iSN] = 5.23050e-05; + my_rates->SN0_fAl2O3 [iSN] = 1.31693e-29; itab0 = 3 * iSN; - my_chemistry->SN0_r0SiM [itab0 + 0] = 1.24861e-05; - my_chemistry->SN0_r0FeM [itab0 + 0] = 6.67024e-06; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.41253e-06; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.01138e-06; - my_chemistry->SN0_r0AC [itab0 + 0] = 7.95099e-07; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.40285e-06; - my_chemistry->SN0_r0MgO [itab0 + 0] = 1.29303e-06; - my_chemistry->SN0_r0FeS [itab0 + 0] = 1.68897e-06; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 9.21063e-08; + my_rates->SN0_r0SiM [itab0 + 0] = 1.24861e-05; + my_rates->SN0_r0FeM [itab0 + 0] = 6.67024e-06; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.41253e-06; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.01138e-06; + my_rates->SN0_r0AC [itab0 + 0] = 7.95099e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.40285e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 1.29303e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 1.68897e-06; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 9.21063e-08; - my_chemistry->SN0_r0SiM [itab0 + 1] = 2.86508e-10; - my_chemistry->SN0_r0FeM [itab0 + 1] = 7.50596e-11; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 4.77566e-12; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.31688e-12; - my_chemistry->SN0_r0AC [itab0 + 1] = 2.51133e-12; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 3.98828e-12; - my_chemistry->SN0_r0MgO [itab0 + 1] = 1.06240e-11; - my_chemistry->SN0_r0FeS [itab0 + 1] = 3.16618e-12; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 9.03508e-15; + my_rates->SN0_r0SiM [itab0 + 1] = 2.86508e-10; + my_rates->SN0_r0FeM [itab0 + 1] = 7.50596e-11; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 4.77566e-12; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.31688e-12; + my_rates->SN0_r0AC [itab0 + 1] = 2.51133e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 3.98828e-12; + my_rates->SN0_r0MgO [itab0 + 1] = 1.06240e-11; + my_rates->SN0_r0FeS [itab0 + 1] = 3.16618e-12; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 9.03508e-15; - my_chemistry->SN0_r0SiM [itab0 + 2] = 1.01028e-14; - my_chemistry->SN0_r0FeM [itab0 + 2] = 1.22752e-15; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 3.08016e-17; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.89696e-18; - my_chemistry->SN0_r0AC [itab0 + 2] = 4.21640e-17; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 1.93974e-17; - my_chemistry->SN0_r0MgO [itab0 + 2] = 1.57687e-16; - my_chemistry->SN0_r0FeS [itab0 + 2] = 6.72598e-18; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 9.36936e-22; + my_rates->SN0_r0SiM [itab0 + 2] = 1.01028e-14; + my_rates->SN0_r0FeM [itab0 + 2] = 1.22752e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 3.08016e-17; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.89696e-18; + my_rates->SN0_r0AC [itab0 + 2] = 4.21640e-17; + my_rates->SN0_r0SiO2D [itab0 + 2] = 1.93974e-17; + my_rates->SN0_r0MgO [itab0 + 2] = 1.57687e-16; + my_rates->SN0_r0FeS [itab0 + 2] = 6.72598e-18; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 9.36936e-22; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_C25.c b/src/clib/calc_rates_dust_C25.c index 0b0919df..d727e5c4 100644 --- a/src/clib/calc_rates_dust_C25.c +++ b/src/clib/calc_rates_dust_C25.c @@ -23,62 +23,62 @@ int calc_rates_dust_C25(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 1.75488e-01; - my_chemistry->SN0_XO [iSN] = 5.69674e-01; - my_chemistry->SN0_XMg[iSN] = 3.12340e-02; - my_chemistry->SN0_XAl[iSN] = 2.98415e-04; - my_chemistry->SN0_XSi[iSN] = 8.33205e-02; - my_chemistry->SN0_XS [iSN] = 4.73930e-02; - my_chemistry->SN0_XFe[iSN] = 1.98197e-02; + my_rates->SN0_XC [iSN] = 1.75488e-01; + my_rates->SN0_XO [iSN] = 5.69674e-01; + my_rates->SN0_XMg[iSN] = 3.12340e-02; + my_rates->SN0_XAl[iSN] = 2.98415e-04; + my_rates->SN0_XSi[iSN] = 8.33205e-02; + my_rates->SN0_XS [iSN] = 4.73930e-02; + my_rates->SN0_XFe[iSN] = 1.98197e-02; - my_chemistry->SN0_fC [iSN] = 1.34092e-01; - my_chemistry->SN0_fO [iSN] = 5.53726e-01; - my_chemistry->SN0_fMg[iSN] = 2.48100e-02; - my_chemistry->SN0_fAl[iSN] = 2.98415e-04; - my_chemistry->SN0_fSi[iSN] = 3.47760e-02; - my_chemistry->SN0_fS [iSN] = 4.72556e-02; - my_chemistry->SN0_fFe[iSN] = 1.46955e-02; + my_rates->SN0_fC [iSN] = 1.34092e-01; + my_rates->SN0_fO [iSN] = 5.53726e-01; + my_rates->SN0_fMg[iSN] = 2.48100e-02; + my_rates->SN0_fAl[iSN] = 2.98415e-04; + my_rates->SN0_fSi[iSN] = 3.47760e-02; + my_rates->SN0_fS [iSN] = 4.72556e-02; + my_rates->SN0_fFe[iSN] = 1.46955e-02; - my_chemistry->SN0_fSiM [iSN] = 3.83373e-02; - my_chemistry->SN0_fFeM [iSN] = 4.88366e-03; - my_chemistry->SN0_fMg2SiO4 [iSN] = 1.68068e-02; - my_chemistry->SN0_fMgSiO3 [iSN] = 2.49736e-05; - my_chemistry->SN0_fAC [iSN] = 4.13961e-02; - my_chemistry->SN0_fSiO2D [iSN] = 1.46546e-02; - my_chemistry->SN0_fMgO [iSN] = 1.09289e-03; - my_chemistry->SN0_fFeS [iSN] = 3.77935e-04; - my_chemistry->SN0_fAl2O3 [iSN] = 1.65550e-31; + my_rates->SN0_fSiM [iSN] = 3.83373e-02; + my_rates->SN0_fFeM [iSN] = 4.88366e-03; + my_rates->SN0_fMg2SiO4 [iSN] = 1.68068e-02; + my_rates->SN0_fMgSiO3 [iSN] = 2.49736e-05; + my_rates->SN0_fAC [iSN] = 4.13961e-02; + my_rates->SN0_fSiO2D [iSN] = 1.46546e-02; + my_rates->SN0_fMgO [iSN] = 1.09289e-03; + my_rates->SN0_fFeS [iSN] = 3.77935e-04; + my_rates->SN0_fAl2O3 [iSN] = 1.65550e-31; itab0 = 3 * iSN; - my_chemistry->SN0_r0SiM [itab0 + 0] = 1.72153e-05; - my_chemistry->SN0_r0FeM [itab0 + 0] = 1.96666e-05; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 2.33213e-06; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.55439e-06; - my_chemistry->SN0_r0AC [itab0 + 0] = 7.93494e-07; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 2.56804e-06; - my_chemistry->SN0_r0MgO [itab0 + 0] = 3.58420e-06; - my_chemistry->SN0_r0FeS [itab0 + 0] = 9.61035e-07; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 1.99526e-08; + my_rates->SN0_r0SiM [itab0 + 0] = 1.72153e-05; + my_rates->SN0_r0FeM [itab0 + 0] = 1.96666e-05; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 2.33213e-06; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.55439e-06; + my_rates->SN0_r0AC [itab0 + 0] = 7.93494e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 2.56804e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 3.58420e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 9.61035e-07; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 1.99526e-08; - my_chemistry->SN0_r0SiM [itab0 + 1] = 6.33208e-10; - my_chemistry->SN0_r0FeM [itab0 + 1] = 5.88305e-10; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 2.48648e-11; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 4.30058e-12; - my_chemistry->SN0_r0AC [itab0 + 1] = 3.53402e-12; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 4.82971e-11; - my_chemistry->SN0_r0MgO [itab0 + 1] = 3.09713e-11; - my_chemistry->SN0_r0FeS [itab0 + 1] = 2.46507e-12; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 3.98107e-16; + my_rates->SN0_r0SiM [itab0 + 1] = 6.33208e-10; + my_rates->SN0_r0FeM [itab0 + 1] = 5.88305e-10; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 2.48648e-11; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 4.30058e-12; + my_rates->SN0_r0AC [itab0 + 1] = 3.53402e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 4.82971e-11; + my_rates->SN0_r0MgO [itab0 + 1] = 3.09713e-11; + my_rates->SN0_r0FeS [itab0 + 1] = 2.46507e-12; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 3.98107e-16; - my_chemistry->SN0_r0SiM [itab0 + 2] = 4.04318e-14; - my_chemistry->SN0_r0FeM [itab0 + 2] = 2.42323e-14; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 4.29427e-16; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.92568e-17; - my_chemistry->SN0_r0AC [itab0 + 2] = 1.04050e-16; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 2.53766e-15; - my_chemistry->SN0_r0MgO [itab0 + 2] = 4.03929e-16; - my_chemistry->SN0_r0FeS [itab0 + 2] = 1.42549e-17; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.94328e-24; + my_rates->SN0_r0SiM [itab0 + 2] = 4.04318e-14; + my_rates->SN0_r0FeM [itab0 + 2] = 2.42323e-14; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 4.29427e-16; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.92568e-17; + my_rates->SN0_r0AC [itab0 + 2] = 1.04050e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 2.53766e-15; + my_rates->SN0_r0MgO [itab0 + 2] = 4.03929e-16; + my_rates->SN0_r0FeS [itab0 + 2] = 1.42549e-17; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.94328e-24; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_C30.c b/src/clib/calc_rates_dust_C30.c index 52c3213d..1e024535 100644 --- a/src/clib/calc_rates_dust_C30.c +++ b/src/clib/calc_rates_dust_C30.c @@ -23,62 +23,62 @@ int calc_rates_dust_C30(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 4.99965e-02; - my_chemistry->SN0_XO [iSN] = 7.32832e-01; - my_chemistry->SN0_XMg[iSN] = 3.87430e-02; - my_chemistry->SN0_XAl[iSN] = 8.61678e-04; - my_chemistry->SN0_XSi[iSN] = 7.18810e-02; - my_chemistry->SN0_XS [iSN] = 3.70455e-02; - my_chemistry->SN0_XFe[iSN] = 1.45822e-02; + my_rates->SN0_XC [iSN] = 4.99965e-02; + my_rates->SN0_XO [iSN] = 7.32832e-01; + my_rates->SN0_XMg[iSN] = 3.87430e-02; + my_rates->SN0_XAl[iSN] = 8.61678e-04; + my_rates->SN0_XSi[iSN] = 7.18810e-02; + my_rates->SN0_XS [iSN] = 3.70455e-02; + my_rates->SN0_XFe[iSN] = 1.45822e-02; - my_chemistry->SN0_fC [iSN] = 4.93773e-02; - my_chemistry->SN0_fO [iSN] = 7.29130e-01; - my_chemistry->SN0_fMg[iSN] = 3.76731e-02; - my_chemistry->SN0_fAl[iSN] = 8.61678e-04; - my_chemistry->SN0_fSi[iSN] = 4.01269e-02; - my_chemistry->SN0_fS [iSN] = 3.68812e-02; - my_chemistry->SN0_fFe[iSN] = 1.23641e-02; + my_rates->SN0_fC [iSN] = 4.93773e-02; + my_rates->SN0_fO [iSN] = 7.29130e-01; + my_rates->SN0_fMg[iSN] = 3.76731e-02; + my_rates->SN0_fAl[iSN] = 8.61678e-04; + my_rates->SN0_fSi[iSN] = 4.01269e-02; + my_rates->SN0_fS [iSN] = 3.68812e-02; + my_rates->SN0_fFe[iSN] = 1.23641e-02; - my_chemistry->SN0_fSiM [iSN] = 2.91389e-02; - my_chemistry->SN0_fFeM [iSN] = 1.93065e-03; - my_chemistry->SN0_fMg2SiO4 [iSN] = 7.73041e-04; - my_chemistry->SN0_fMgSiO3 [iSN] = 4.17376e-06; - my_chemistry->SN0_fAC [iSN] = 6.19235e-04; - my_chemistry->SN0_fSiO2D [iSN] = 5.27016e-03; - my_chemistry->SN0_fMgO [iSN] = 1.33978e-03; - my_chemistry->SN0_fFeS [iSN] = 4.51744e-04; - my_chemistry->SN0_fAl2O3 [iSN] = 5.79251e-12; + my_rates->SN0_fSiM [iSN] = 2.91389e-02; + my_rates->SN0_fFeM [iSN] = 1.93065e-03; + my_rates->SN0_fMg2SiO4 [iSN] = 7.73041e-04; + my_rates->SN0_fMgSiO3 [iSN] = 4.17376e-06; + my_rates->SN0_fAC [iSN] = 6.19235e-04; + my_rates->SN0_fSiO2D [iSN] = 5.27016e-03; + my_rates->SN0_fMgO [iSN] = 1.33978e-03; + my_rates->SN0_fFeS [iSN] = 4.51744e-04; + my_rates->SN0_fAl2O3 [iSN] = 5.79251e-12; itab0 = 3 * iSN; - my_chemistry->SN0_r0SiM [itab0 + 0] = 2.56305e-05; - my_chemistry->SN0_r0FeM [itab0 + 0] = 2.05800e-05; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 4.70227e-07; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.02156e-06; - my_chemistry->SN0_r0AC [itab0 + 0] = 1.17005e-06; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.62875e-06; - my_chemistry->SN0_r0MgO [itab0 + 0] = 2.32229e-06; - my_chemistry->SN0_r0FeS [itab0 + 0] = 1.69769e-06; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 7.63588e-08; + my_rates->SN0_r0SiM [itab0 + 0] = 2.56305e-05; + my_rates->SN0_r0FeM [itab0 + 0] = 2.05800e-05; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.70227e-07; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.02156e-06; + my_rates->SN0_r0AC [itab0 + 0] = 1.17005e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.62875e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 2.32229e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 1.69769e-06; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 7.63588e-08; - my_chemistry->SN0_r0SiM [itab0 + 1] = 1.02092e-09; - my_chemistry->SN0_r0FeM [itab0 + 1] = 5.92424e-10; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 6.29420e-13; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.31765e-12; - my_chemistry->SN0_r0AC [itab0 + 1] = 2.37154e-12; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.12314e-11; - my_chemistry->SN0_r0MgO [itab0 + 1] = 1.39783e-11; - my_chemistry->SN0_r0FeS [itab0 + 1] = 6.40794e-12; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 8.88224e-15; + my_rates->SN0_r0SiM [itab0 + 1] = 1.02092e-09; + my_rates->SN0_r0FeM [itab0 + 1] = 5.92424e-10; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 6.29420e-13; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.31765e-12; + my_rates->SN0_r0AC [itab0 + 1] = 2.37154e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.12314e-11; + my_rates->SN0_r0MgO [itab0 + 1] = 1.39783e-11; + my_rates->SN0_r0FeS [itab0 + 1] = 6.40794e-12; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 8.88224e-15; - my_chemistry->SN0_r0SiM [itab0 + 2] = 5.78476e-14; - my_chemistry->SN0_r0FeM [itab0 + 2] = 2.26690e-14; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 1.71079e-18; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.63083e-18; - my_chemistry->SN0_r0AC [itab0 + 2] = 7.59875e-18; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 1.91031e-16; - my_chemistry->SN0_r0MgO [itab0 + 2] = 1.49800e-16; - my_chemistry->SN0_r0FeS [itab0 + 2] = 4.40126e-17; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 1.42247e-21; + my_rates->SN0_r0SiM [itab0 + 2] = 5.78476e-14; + my_rates->SN0_r0FeM [itab0 + 2] = 2.26690e-14; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 1.71079e-18; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.63083e-18; + my_rates->SN0_r0AC [itab0 + 2] = 7.59875e-18; + my_rates->SN0_r0SiO2D [itab0 + 2] = 1.91031e-16; + my_rates->SN0_r0MgO [itab0 + 2] = 1.49800e-16; + my_rates->SN0_r0FeS [itab0 + 2] = 4.40126e-17; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 1.42247e-21; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_F13.c b/src/clib/calc_rates_dust_F13.c index 58262659..e14f5969 100644 --- a/src/clib/calc_rates_dust_F13.c +++ b/src/clib/calc_rates_dust_F13.c @@ -23,54 +23,54 @@ int calc_rates_dust_F13(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 6.69235e-01; - my_chemistry->SN0_XO [iSN] = 3.30556e-01; - my_chemistry->SN0_XMg[iSN] = 1.86824e-04; - my_chemistry->SN0_XAl[iSN] = 1.97017e-07; - my_chemistry->SN0_XSi[iSN] = 1.30184e-05; - my_chemistry->SN0_XS [iSN] = 0.00000e+00; - my_chemistry->SN0_XFe[iSN] = 8.90341e-06; + my_rates->SN0_XC [iSN] = 6.69235e-01; + my_rates->SN0_XO [iSN] = 3.30556e-01; + my_rates->SN0_XMg[iSN] = 1.86824e-04; + my_rates->SN0_XAl[iSN] = 1.97017e-07; + my_rates->SN0_XSi[iSN] = 1.30184e-05; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 8.90341e-06; - my_chemistry->SN0_fC [iSN] = 4.93693e-01; - my_chemistry->SN0_fO [iSN] = 3.30556e-01; - my_chemistry->SN0_fMg[iSN] = 1.86824e-04; - my_chemistry->SN0_fAl[iSN] = 1.97017e-07; - my_chemistry->SN0_fSi[iSN] = 1.30184e-05; - my_chemistry->SN0_fS [iSN] = 0.00000e+00; - my_chemistry->SN0_fFe[iSN] = 8.90341e-06; + my_rates->SN0_fC [iSN] = 4.93693e-01; + my_rates->SN0_fO [iSN] = 3.30556e-01; + my_rates->SN0_fMg[iSN] = 1.86824e-04; + my_rates->SN0_fAl[iSN] = 1.97017e-07; + my_rates->SN0_fSi[iSN] = 1.30184e-05; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 8.90341e-06; - my_chemistry->SN0_fFeM [iSN] = 6.31648e-26; - my_chemistry->SN0_fMg2SiO4 [iSN] = 2.06081e-16; - my_chemistry->SN0_fMgSiO3 [iSN] = 3.19262e-15; - my_chemistry->SN0_fFe3O4 [iSN] = 4.37192e-15; - my_chemistry->SN0_fAC [iSN] = 1.75542e-01; - my_chemistry->SN0_fSiO2D [iSN] = 1.92019e-16; - my_chemistry->SN0_fAl2O3 [iSN] = 6.23283e-17; + my_rates->SN0_fFeM [iSN] = 6.31648e-26; + my_rates->SN0_fMg2SiO4 [iSN] = 2.06081e-16; + my_rates->SN0_fMgSiO3 [iSN] = 3.19262e-15; + my_rates->SN0_fFe3O4 [iSN] = 4.37192e-15; + my_rates->SN0_fAC [iSN] = 1.75542e-01; + my_rates->SN0_fSiO2D [iSN] = 1.92019e-16; + my_rates->SN0_fAl2O3 [iSN] = 6.23283e-17; itab0 = 3 * iSN; - my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02937e-08; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03307e-08; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 4.03157e-08; - my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 4.03312e-08; - my_chemistry->SN0_r0AC [itab0 + 0] = 6.60867e-06; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02937e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03307e-08; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 4.03157e-08; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03312e-08; + my_rates->SN0_r0AC [itab0 + 0] = 6.60867e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->SN0_r0FeM [itab0 + 1] = 1.67044e-15; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67330e-15; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.67182e-15; - my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 1.67336e-15; - my_chemistry->SN0_r0AC [itab0 + 1] = 5.49310e-11; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0FeM [itab0 + 1] = 1.67044e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67330e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.67182e-15; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67336e-15; + my_rates->SN0_r0AC [itab0 + 1] = 5.49310e-11; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - my_chemistry->SN0_r0FeM [itab0 + 2] = 7.11477e-23; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13316e-23; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 7.12190e-23; - my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 7.13357e-23; - my_chemistry->SN0_r0AC [itab0 + 2] = 5.25955e-16; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; + my_rates->SN0_r0FeM [itab0 + 2] = 7.11477e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13316e-23; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 7.12190e-23; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13357e-23; + my_rates->SN0_r0AC [itab0 + 2] = 5.25955e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_F15.c b/src/clib/calc_rates_dust_F15.c index 020876fe..9c1c2057 100644 --- a/src/clib/calc_rates_dust_F15.c +++ b/src/clib/calc_rates_dust_F15.c @@ -23,54 +23,54 @@ int calc_rates_dust_F15(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 6.46299e-01; - my_chemistry->SN0_XO [iSN] = 3.53548e-01; - my_chemistry->SN0_XMg[iSN] = 1.29204e-04; - my_chemistry->SN0_XAl[iSN] = 2.22729e-07; - my_chemistry->SN0_XSi[iSN] = 1.32242e-05; - my_chemistry->SN0_XS [iSN] = 0.00000e+00; - my_chemistry->SN0_XFe[iSN] = 9.66658e-06; + my_rates->SN0_XC [iSN] = 6.46299e-01; + my_rates->SN0_XO [iSN] = 3.53548e-01; + my_rates->SN0_XMg[iSN] = 1.29204e-04; + my_rates->SN0_XAl[iSN] = 2.22729e-07; + my_rates->SN0_XSi[iSN] = 1.32242e-05; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 9.66658e-06; - my_chemistry->SN0_fC [iSN] = 4.57071e-01; - my_chemistry->SN0_fO [iSN] = 3.53548e-01; - my_chemistry->SN0_fMg[iSN] = 1.29204e-04; - my_chemistry->SN0_fAl[iSN] = 2.22729e-07; - my_chemistry->SN0_fSi[iSN] = 1.32242e-05; - my_chemistry->SN0_fS [iSN] = 0.00000e+00; - my_chemistry->SN0_fFe[iSN] = 9.66658e-06; + my_rates->SN0_fC [iSN] = 4.57071e-01; + my_rates->SN0_fO [iSN] = 3.53548e-01; + my_rates->SN0_fMg[iSN] = 1.29204e-04; + my_rates->SN0_fAl[iSN] = 2.22729e-07; + my_rates->SN0_fSi[iSN] = 1.32242e-05; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 9.66658e-06; - my_chemistry->SN0_fFeM [iSN] = 1.53361e-25; - my_chemistry->SN0_fMg2SiO4 [iSN] = 1.56864e-15; - my_chemistry->SN0_fMgSiO3 [iSN] = 2.13810e-14; - my_chemistry->SN0_fFe3O4 [iSN] = 1.22287e-14; - my_chemistry->SN0_fAC [iSN] = 1.89229e-01; - my_chemistry->SN0_fSiO2D [iSN] = 1.47463e-15; - my_chemistry->SN0_fAl2O3 [iSN] = 2.15191e-16; + my_rates->SN0_fFeM [iSN] = 1.53361e-25; + my_rates->SN0_fMg2SiO4 [iSN] = 1.56864e-15; + my_rates->SN0_fMgSiO3 [iSN] = 2.13810e-14; + my_rates->SN0_fFe3O4 [iSN] = 1.22287e-14; + my_rates->SN0_fAC [iSN] = 1.89229e-01; + my_rates->SN0_fSiO2D [iSN] = 1.47463e-15; + my_rates->SN0_fAl2O3 [iSN] = 2.15191e-16; itab0 = 3 * iSN; - my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02634e-08; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03318e-08; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 4.03159e-08; - my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 4.03301e-08; - my_chemistry->SN0_r0AC [itab0 + 0] = 1.14540e-05; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02634e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03318e-08; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 4.03159e-08; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03301e-08; + my_rates->SN0_r0AC [itab0 + 0] = 1.14540e-05; + my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->SN0_r0FeM [itab0 + 1] = 1.66860e-15; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67341e-15; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.67184e-15; - my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 1.67324e-15; - my_chemistry->SN0_r0AC [itab0 + 1] = 1.60512e-10; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0FeM [itab0 + 1] = 1.66860e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67341e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.67184e-15; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67324e-15; + my_rates->SN0_r0AC [itab0 + 1] = 1.60512e-10; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - my_chemistry->SN0_r0FeM [itab0 + 2] = 7.10566e-23; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13397e-23; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 7.12201e-23; - my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 7.13269e-23; - my_chemistry->SN0_r0AC [itab0 + 2] = 2.55303e-15; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; + my_rates->SN0_r0FeM [itab0 + 2] = 7.10566e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13397e-23; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 7.12201e-23; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13269e-23; + my_rates->SN0_r0AC [itab0 + 2] = 2.55303e-15; + my_rates->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_F50.c b/src/clib/calc_rates_dust_F50.c index 3a789044..0fb625a0 100644 --- a/src/clib/calc_rates_dust_F50.c +++ b/src/clib/calc_rates_dust_F50.c @@ -23,54 +23,54 @@ int calc_rates_dust_F50(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 2.79167e-01; - my_chemistry->SN0_XO [iSN] = 7.20575e-01; - my_chemistry->SN0_XMg[iSN] = 2.49794e-04; - my_chemistry->SN0_XAl[iSN] = 1.66468e-08; - my_chemistry->SN0_XSi[iSN] = 4.01099e-06; - my_chemistry->SN0_XS [iSN] = 0.00000e+00; - my_chemistry->SN0_XFe[iSN] = 4.15804e-06; + my_rates->SN0_XC [iSN] = 2.79167e-01; + my_rates->SN0_XO [iSN] = 7.20575e-01; + my_rates->SN0_XMg[iSN] = 2.49794e-04; + my_rates->SN0_XAl[iSN] = 1.66468e-08; + my_rates->SN0_XSi[iSN] = 4.01099e-06; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 4.15804e-06; - my_chemistry->SN0_fC [iSN] = 2.79057e-01; - my_chemistry->SN0_fO [iSN] = 7.20575e-01; - my_chemistry->SN0_fMg[iSN] = 2.49793e-04; - my_chemistry->SN0_fAl[iSN] = 1.66468e-08; - my_chemistry->SN0_fSi[iSN] = 4.01058e-06; - my_chemistry->SN0_fS [iSN] = 0.00000e+00; - my_chemistry->SN0_fFe[iSN] = 4.15804e-06; + my_rates->SN0_fC [iSN] = 2.79057e-01; + my_rates->SN0_fO [iSN] = 7.20575e-01; + my_rates->SN0_fMg[iSN] = 2.49793e-04; + my_rates->SN0_fAl[iSN] = 1.66468e-08; + my_rates->SN0_fSi[iSN] = 4.01058e-06; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 4.15804e-06; - my_chemistry->SN0_fFeM [iSN] = 2.33171e-24; - my_chemistry->SN0_fMg2SiO4 [iSN] = 2.62486e-10; - my_chemistry->SN0_fMgSiO3 [iSN] = 1.21446e-09; - my_chemistry->SN0_fFe3O4 [iSN] = 2.41799e-13; - my_chemistry->SN0_fAC [iSN] = 1.09849e-04; - my_chemistry->SN0_fSiO2D [iSN] = 3.41863e-11; - my_chemistry->SN0_fAl2O3 [iSN] = 2.53950e-17; + my_rates->SN0_fFeM [iSN] = 2.33171e-24; + my_rates->SN0_fMg2SiO4 [iSN] = 2.62486e-10; + my_rates->SN0_fMgSiO3 [iSN] = 1.21446e-09; + my_rates->SN0_fFe3O4 [iSN] = 2.41799e-13; + my_rates->SN0_fAC [iSN] = 1.09849e-04; + my_rates->SN0_fSiO2D [iSN] = 3.41863e-11; + my_rates->SN0_fAl2O3 [iSN] = 2.53950e-17; itab0 = 3 * iSN; - my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02891e-08; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.68491e-07; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.33003e-07; - my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 5.89806e-08; - my_chemistry->SN0_r0AC [itab0 + 0] = 6.81790e-07; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 9.81613e-08; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02891e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.68491e-07; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.33003e-07; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 5.89806e-08; + my_rates->SN0_r0AC [itab0 + 0] = 6.81790e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 9.81613e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->SN0_r0FeM [itab0 + 1] = 1.67016e-15; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 3.02634e-14; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.84568e-14; - my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 3.51732e-15; - my_chemistry->SN0_r0AC [itab0 + 1] = 6.53175e-13; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 9.72845e-15; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67172e-15; + my_rates->SN0_r0FeM [itab0 + 1] = 1.67016e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.02634e-14; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.84568e-14; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 3.51732e-15; + my_rates->SN0_r0AC [itab0 + 1] = 6.53175e-13; + my_rates->SN0_r0SiO2D [itab0 + 1] = 9.72845e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67172e-15; - my_chemistry->SN0_r0FeM [itab0 + 2] = 7.11339e-23; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 5.60369e-21; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.62630e-21; - my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 2.11807e-22; - my_chemistry->SN0_r0AC [itab0 + 2] = 7.65748e-19; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 9.68327e-22; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12107e-23; + my_rates->SN0_r0FeM [itab0 + 2] = 7.11339e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 5.60369e-21; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.62630e-21; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 2.11807e-22; + my_rates->SN0_r0AC [itab0 + 2] = 7.65748e-19; + my_rates->SN0_r0SiO2D [itab0 + 2] = 9.68327e-22; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12107e-23; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_F80.c b/src/clib/calc_rates_dust_F80.c index aac283e4..15bf9f46 100644 --- a/src/clib/calc_rates_dust_F80.c +++ b/src/clib/calc_rates_dust_F80.c @@ -23,54 +23,54 @@ int calc_rates_dust_F80(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 2.52563e-01; - my_chemistry->SN0_XO [iSN] = 7.46061e-01; - my_chemistry->SN0_XMg[iSN] = 1.36917e-03; - my_chemistry->SN0_XAl[iSN] = 1.55602e-08; - my_chemistry->SN0_XSi[iSN] = 3.63906e-06; - my_chemistry->SN0_XS [iSN] = 0.00000e+00; - my_chemistry->SN0_XFe[iSN] = 2.43915e-06; + my_rates->SN0_XC [iSN] = 2.52563e-01; + my_rates->SN0_XO [iSN] = 7.46061e-01; + my_rates->SN0_XMg[iSN] = 1.36917e-03; + my_rates->SN0_XAl[iSN] = 1.55602e-08; + my_rates->SN0_XSi[iSN] = 3.63906e-06; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 2.43915e-06; - my_chemistry->SN0_fC [iSN] = 2.43883e-01; - my_chemistry->SN0_fO [iSN] = 7.46061e-01; - my_chemistry->SN0_fMg[iSN] = 1.36917e-03; - my_chemistry->SN0_fAl[iSN] = 1.55602e-08; - my_chemistry->SN0_fSi[iSN] = 3.63906e-06; - my_chemistry->SN0_fS [iSN] = 0.00000e+00; - my_chemistry->SN0_fFe[iSN] = 2.43915e-06; + my_rates->SN0_fC [iSN] = 2.43883e-01; + my_rates->SN0_fO [iSN] = 7.46061e-01; + my_rates->SN0_fMg[iSN] = 1.36917e-03; + my_rates->SN0_fAl[iSN] = 1.55602e-08; + my_rates->SN0_fSi[iSN] = 3.63906e-06; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 2.43915e-06; - my_chemistry->SN0_fFeM [iSN] = 3.87590e-26; - my_chemistry->SN0_fMg2SiO4 [iSN] = 2.36180e-13; - my_chemistry->SN0_fMgSiO3 [iSN] = 2.48190e-12; - my_chemistry->SN0_fFe3O4 [iSN] = 3.01120e-15; - my_chemistry->SN0_fAC [iSN] = 8.68025e-03; - my_chemistry->SN0_fSiO2D [iSN] = 3.70132e-14; - my_chemistry->SN0_fAl2O3 [iSN] = 3.77811e-18; + my_rates->SN0_fFeM [iSN] = 3.87590e-26; + my_rates->SN0_fMg2SiO4 [iSN] = 2.36180e-13; + my_rates->SN0_fMgSiO3 [iSN] = 2.48190e-12; + my_rates->SN0_fFe3O4 [iSN] = 3.01120e-15; + my_rates->SN0_fAC [iSN] = 8.68025e-03; + my_rates->SN0_fSiO2D [iSN] = 3.70132e-14; + my_rates->SN0_fAl2O3 [iSN] = 3.77811e-18; itab0 = 3 * iSN; - my_chemistry->SN0_r0FeM [itab0 + 0] = 4.02891e-08; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 5.88698e-08; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 5.87709e-08; - my_chemistry->SN0_r0Fe3O4 [itab0 + 0] = 4.03342e-08; - my_chemistry->SN0_r0AC [itab0 + 0] = 4.22607e-06; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 4.03439e-08; - my_chemistry->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02891e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 5.88698e-08; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 5.87709e-08; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03342e-08; + my_rates->SN0_r0AC [itab0 + 0] = 4.22607e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03439e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - my_chemistry->SN0_r0FeM [itab0 + 1] = 1.67016e-15; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 3.50624e-15; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 3.49547e-15; - my_chemistry->SN0_r0Fe3O4 [itab0 + 1] = 1.67365e-15; - my_chemistry->SN0_r0AC [itab0 + 1] = 2.30435e-11; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 1.67461e-15; - my_chemistry->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0FeM [itab0 + 1] = 1.67016e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.50624e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 3.49547e-15; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67365e-15; + my_rates->SN0_r0AC [itab0 + 1] = 2.30435e-11; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67461e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - my_chemistry->SN0_r0FeM [itab0 + 2] = 7.11339e-23; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 2.10950e-22; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 2.10029e-22; - my_chemistry->SN0_r0Fe3O4 [itab0 + 2] = 7.13577e-23; - my_chemistry->SN0_r0AC [itab0 + 2] = 1.46801e-16; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 7.14309e-23; - my_chemistry->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; + my_rates->SN0_r0FeM [itab0 + 2] = 7.11339e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 2.10950e-22; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.10029e-22; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13577e-23; + my_rates->SN0_r0AC [itab0 + 2] = 1.46801e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 7.14309e-23; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_P170.c b/src/clib/calc_rates_dust_P170.c index 5922b245..99090507 100644 --- a/src/clib/calc_rates_dust_P170.c +++ b/src/clib/calc_rates_dust_P170.c @@ -23,54 +23,54 @@ int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_s int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 5.29975e-02; - my_chemistry->SN0_XO [iSN] = 5.60864e-01; - my_chemistry->SN0_XMg[iSN] = 3.58367e-02; - my_chemistry->SN0_XAl[iSN] = 3.27680e-04; - my_chemistry->SN0_XSi[iSN] = 1.52750e-01; - my_chemistry->SN0_XS [iSN] = 8.06035e-02; - my_chemistry->SN0_XFe[iSN] = 5.29729e-02; + my_rates->SN0_XC [iSN] = 5.29975e-02; + my_rates->SN0_XO [iSN] = 5.60864e-01; + my_rates->SN0_XMg[iSN] = 3.58367e-02; + my_rates->SN0_XAl[iSN] = 3.27680e-04; + my_rates->SN0_XSi[iSN] = 1.52750e-01; + my_rates->SN0_XS [iSN] = 8.06035e-02; + my_rates->SN0_XFe[iSN] = 5.29729e-02; - my_chemistry->SN0_fC [iSN] = 5.29528e-02; - my_chemistry->SN0_fO [iSN] = 5.60799e-01; - my_chemistry->SN0_fMg[iSN] = 3.58366e-02; - my_chemistry->SN0_fAl[iSN] = 3.27680e-04; - my_chemistry->SN0_fSi[iSN] = 1.39585e-01; - my_chemistry->SN0_fS [iSN] = 8.06035e-02; - my_chemistry->SN0_fFe[iSN] = 5.29394e-02; + my_rates->SN0_fC [iSN] = 5.29528e-02; + my_rates->SN0_fO [iSN] = 5.60799e-01; + my_rates->SN0_fMg[iSN] = 3.58366e-02; + my_rates->SN0_fAl[iSN] = 3.27680e-04; + my_rates->SN0_fSi[iSN] = 1.39585e-01; + my_rates->SN0_fS [iSN] = 8.06035e-02; + my_rates->SN0_fFe[iSN] = 5.29394e-02; - my_chemistry->SN0_fSiM [iSN] = 1.31079e-02; - my_chemistry->SN0_fFeM [iSN] = 3.34688e-05; - my_chemistry->SN0_fMg2SiO4 [iSN] = 2.84952e-13; - my_chemistry->SN0_fMgSiO3 [iSN] = 7.72302e-25; - my_chemistry->SN0_fAC [iSN] = 4.47758e-05; - my_chemistry->SN0_fSiO2D [iSN] = 1.23405e-04; - my_chemistry->SN0_fMgO [iSN] = 1.41247e-07; + my_rates->SN0_fSiM [iSN] = 1.31079e-02; + my_rates->SN0_fFeM [iSN] = 3.34688e-05; + my_rates->SN0_fMg2SiO4 [iSN] = 2.84952e-13; + my_rates->SN0_fMgSiO3 [iSN] = 7.72302e-25; + my_rates->SN0_fAC [iSN] = 4.47758e-05; + my_rates->SN0_fSiO2D [iSN] = 1.23405e-04; + my_rates->SN0_fMgO [iSN] = 1.41247e-07; itab0 = 3 * iSN; - my_chemistry->SN0_r0SiM [itab0 + 0] = 2.72050e-06; - my_chemistry->SN0_r0FeM [itab0 + 0] = 1.08069e-05; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.79010e-05; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 2.51189e-05; - my_chemistry->SN0_r0AC [itab0 + 0] = 8.32266e-07; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 2.12560e-05; - my_chemistry->SN0_r0MgO [itab0 + 0] = 1.60812e-05; + my_rates->SN0_r0SiM [itab0 + 0] = 2.72050e-06; + my_rates->SN0_r0FeM [itab0 + 0] = 1.08069e-05; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.79010e-05; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 2.51189e-05; + my_rates->SN0_r0AC [itab0 + 0] = 8.32266e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 2.12560e-05; + my_rates->SN0_r0MgO [itab0 + 0] = 1.60812e-05; - my_chemistry->SN0_r0SiM [itab0 + 1] = 2.87427e-11; - my_chemistry->SN0_r0FeM [itab0 + 1] = 1.19634e-10; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 3.24658e-10; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 6.30957e-10; - my_chemistry->SN0_r0AC [itab0 + 1] = 1.33383e-12; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 4.59721e-10; - my_chemistry->SN0_r0MgO [itab0 + 1] = 2.65603e-10; + my_rates->SN0_r0SiM [itab0 + 1] = 2.87427e-11; + my_rates->SN0_r0FeM [itab0 + 1] = 1.19634e-10; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.24658e-10; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 6.30957e-10; + my_rates->SN0_r0AC [itab0 + 1] = 1.33383e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 4.59721e-10; + my_rates->SN0_r0MgO [itab0 + 1] = 2.65603e-10; - my_chemistry->SN0_r0SiM [itab0 + 2] = 7.09270e-16; - my_chemistry->SN0_r0FeM [itab0 + 2] = 1.36724e-15; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 5.96244e-15; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.58489e-14; - my_chemistry->SN0_r0AC [itab0 + 2] = 4.37739e-18; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 1.01590e-14; - my_chemistry->SN0_r0MgO [itab0 + 2] = 4.50188e-15; + my_rates->SN0_r0SiM [itab0 + 2] = 7.09270e-16; + my_rates->SN0_r0FeM [itab0 + 2] = 1.36724e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 5.96244e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.58489e-14; + my_rates->SN0_r0AC [itab0 + 2] = 4.37739e-18; + my_rates->SN0_r0SiO2D [itab0 + 2] = 1.01590e-14; + my_rates->SN0_r0MgO [itab0 + 2] = 4.50188e-15; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_P200.c b/src/clib/calc_rates_dust_P200.c index b3ed550d..fc3aa0cf 100644 --- a/src/clib/calc_rates_dust_P200.c +++ b/src/clib/calc_rates_dust_P200.c @@ -23,50 +23,50 @@ int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_s int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 3.65050e-02; - my_chemistry->SN0_XO [iSN] = 4.88552e-01; - my_chemistry->SN0_XMg[iSN] = 2.69665e-02; - my_chemistry->SN0_XAl[iSN] = 1.36872e-04; - my_chemistry->SN0_XSi[iSN] = 1.87324e-01; - my_chemistry->SN0_XS [iSN] = 1.15582e-01; - my_chemistry->SN0_XFe[iSN] = 6.79294e-02; + my_rates->SN0_XC [iSN] = 3.65050e-02; + my_rates->SN0_XO [iSN] = 4.88552e-01; + my_rates->SN0_XMg[iSN] = 2.69665e-02; + my_rates->SN0_XAl[iSN] = 1.36872e-04; + my_rates->SN0_XSi[iSN] = 1.87324e-01; + my_rates->SN0_XS [iSN] = 1.15582e-01; + my_rates->SN0_XFe[iSN] = 6.79294e-02; - my_chemistry->SN0_fC [iSN] = 3.64677e-02; - my_chemistry->SN0_fO [iSN] = 4.88307e-01; - my_chemistry->SN0_fMg[iSN] = 2.69665e-02; - my_chemistry->SN0_fAl[iSN] = 1.36872e-04; - my_chemistry->SN0_fSi[iSN] = 1.87051e-01; - my_chemistry->SN0_fS [iSN] = 1.15582e-01; - my_chemistry->SN0_fFe[iSN] = 6.75026e-02; + my_rates->SN0_fC [iSN] = 3.64677e-02; + my_rates->SN0_fO [iSN] = 4.88307e-01; + my_rates->SN0_fMg[iSN] = 2.69665e-02; + my_rates->SN0_fAl[iSN] = 1.36872e-04; + my_rates->SN0_fSi[iSN] = 1.87051e-01; + my_rates->SN0_fS [iSN] = 1.15582e-01; + my_rates->SN0_fFe[iSN] = 6.75026e-02; - my_chemistry->SN0_fSiM [iSN] = 5.90622e-05; - my_chemistry->SN0_fFeM [iSN] = 4.26809e-04; - my_chemistry->SN0_fMg2SiO4 [iSN] = 4.08246e-15; - my_chemistry->SN0_fAC [iSN] = 3.72287e-05; - my_chemistry->SN0_fSiO2D [iSN] = 4.59330e-04; - my_chemistry->SN0_fMgO [iSN] = 5.38389e-09; + my_rates->SN0_fSiM [iSN] = 5.90622e-05; + my_rates->SN0_fFeM [iSN] = 4.26809e-04; + my_rates->SN0_fMg2SiO4 [iSN] = 4.08246e-15; + my_rates->SN0_fAC [iSN] = 3.72287e-05; + my_rates->SN0_fSiO2D [iSN] = 4.59330e-04; + my_rates->SN0_fMgO [iSN] = 5.38389e-09; itab0 = 3 * iSN; - my_chemistry->SN0_r0SiM [itab0 + 0] = 8.86269e-07; - my_chemistry->SN0_r0FeM [itab0 + 0] = 2.02272e-06; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 1.42189e-05; - my_chemistry->SN0_r0AC [itab0 + 0] = 7.46096e-07; - my_chemistry->SN0_r0SiO2D [itab0 + 0] = 1.73471e-05; - my_chemistry->SN0_r0MgO [itab0 + 0] = 1.26307e-05; + my_rates->SN0_r0SiM [itab0 + 0] = 8.86269e-07; + my_rates->SN0_r0FeM [itab0 + 0] = 2.02272e-06; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.42189e-05; + my_rates->SN0_r0AC [itab0 + 0] = 7.46096e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.73471e-05; + my_rates->SN0_r0MgO [itab0 + 0] = 1.26307e-05; - my_chemistry->SN0_r0SiM [itab0 + 1] = 1.71166e-12; - my_chemistry->SN0_r0FeM [itab0 + 1] = 5.41308e-12; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 2.04834e-10; - my_chemistry->SN0_r0AC [itab0 + 1] = 9.32091e-13; - my_chemistry->SN0_r0SiO2D [itab0 + 1] = 3.08556e-10; - my_chemistry->SN0_r0MgO [itab0 + 1] = 1.59673e-10; + my_rates->SN0_r0SiM [itab0 + 1] = 1.71166e-12; + my_rates->SN0_r0FeM [itab0 + 1] = 5.41308e-12; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 2.04834e-10; + my_rates->SN0_r0AC [itab0 + 1] = 9.32091e-13; + my_rates->SN0_r0SiO2D [itab0 + 1] = 3.08556e-10; + my_rates->SN0_r0MgO [itab0 + 1] = 1.59673e-10; - my_chemistry->SN0_r0SiM [itab0 + 2] = 5.46663e-18; - my_chemistry->SN0_r0FeM [itab0 + 2] = 2.06248e-17; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 2.98805e-15; - my_chemistry->SN0_r0AC [itab0 + 2] = 1.99556e-18; - my_chemistry->SN0_r0SiO2D [itab0 + 2] = 5.66409e-15; - my_chemistry->SN0_r0MgO [itab0 + 2] = 2.02075e-15; + my_rates->SN0_r0SiM [itab0 + 2] = 5.46663e-18; + my_rates->SN0_r0FeM [itab0 + 2] = 2.06248e-17; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 2.98805e-15; + my_rates->SN0_r0AC [itab0 + 2] = 1.99556e-18; + my_rates->SN0_r0SiO2D [itab0 + 2] = 5.66409e-15; + my_rates->SN0_r0MgO [itab0 + 2] = 2.02075e-15; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_Y19.c b/src/clib/calc_rates_dust_Y19.c index 10881adc..931f7cce 100644 --- a/src/clib/calc_rates_dust_Y19.c +++ b/src/clib/calc_rates_dust_Y19.c @@ -23,34 +23,34 @@ int calc_rates_dust_Y19(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 2.50000e-01; - my_chemistry->SN0_XO [iSN] = 2.93867e-01; - my_chemistry->SN0_XMg[iSN] = 6.00000e-02; - my_chemistry->SN0_XAl[iSN] = 2.85361e-03; - my_chemistry->SN0_XSi[iSN] = 7.00000e-02; - my_chemistry->SN0_XS [iSN] = 1.58191e-02; - my_chemistry->SN0_XFe[iSN] = 6.64078e-02; - - my_chemistry->SN0_fC [iSN] = 0.00000e+00; - my_chemistry->SN0_fO [iSN] = 1.73867e-01; - my_chemistry->SN0_fMg[iSN] = 0.00000e+00; - my_chemistry->SN0_fAl[iSN] = 2.85361e-03; - my_chemistry->SN0_fSi[iSN] = 0.00000e+00; - my_chemistry->SN0_fS [iSN] = 1.58191e-02; - my_chemistry->SN0_fFe[iSN] = 6.64078e-02; - - my_chemistry->SN0_fMgSiO3 [iSN] = 2.50000e-01; - my_chemistry->SN0_fAC [iSN] = 2.50000e-01; + my_rates->SN0_XC [iSN] = 2.50000e-01; + my_rates->SN0_XO [iSN] = 2.93867e-01; + my_rates->SN0_XMg[iSN] = 6.00000e-02; + my_rates->SN0_XAl[iSN] = 2.85361e-03; + my_rates->SN0_XSi[iSN] = 7.00000e-02; + my_rates->SN0_XS [iSN] = 1.58191e-02; + my_rates->SN0_XFe[iSN] = 6.64078e-02; + + my_rates->SN0_fC [iSN] = 0.00000e+00; + my_rates->SN0_fO [iSN] = 1.73867e-01; + my_rates->SN0_fMg[iSN] = 0.00000e+00; + my_rates->SN0_fAl[iSN] = 2.85361e-03; + my_rates->SN0_fSi[iSN] = 0.00000e+00; + my_rates->SN0_fS [iSN] = 1.58191e-02; + my_rates->SN0_fFe[iSN] = 6.64078e-02; + + my_rates->SN0_fMgSiO3 [iSN] = 2.50000e-01; + my_rates->SN0_fAC [iSN] = 2.50000e-01; itab0 = 3 * iSN; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 1.00000e-05; - my_chemistry->SN0_r0AC [itab0 + 0] = 1.00000e-05; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.00000e-05; + my_rates->SN0_r0AC [itab0 + 0] = 1.00000e-05; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.00000e-10; - my_chemistry->SN0_r0AC [itab0 + 1] = 1.00000e-10; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.00000e-10; + my_rates->SN0_r0AC [itab0 + 1] = 1.00000e-10; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 1.00000e-15; - my_chemistry->SN0_r0AC [itab0 + 2] = 1.00000e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.00000e-15; + my_rates->SN0_r0AC [itab0 + 2] = 1.00000e-15; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_rates_dust_loc.c b/src/clib/calc_rates_dust_loc.c index a8cb47d8..a7dd356b 100644 --- a/src/clib/calc_rates_dust_loc.c +++ b/src/clib/calc_rates_dust_loc.c @@ -23,54 +23,54 @@ int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_st int NTd, Nmom; int iTd, imom, itab0, itab; - my_chemistry->SN0_XC [iSN] = 1.79042e-01; - my_chemistry->SN0_XO [iSN] = 5.11524e-01; - my_chemistry->SN0_XMg[iSN] = 3.46246e-02; - my_chemistry->SN0_XAl[iSN] = 3.07922e-03; - my_chemistry->SN0_XSi[iSN] = 3.76121e-02; - my_chemistry->SN0_XS [iSN] = 2.21374e-02; - my_chemistry->SN0_XFe[iSN] = 6.77017e-02; + my_rates->SN0_XC [iSN] = 1.79042e-01; + my_rates->SN0_XO [iSN] = 5.11524e-01; + my_rates->SN0_XMg[iSN] = 3.46246e-02; + my_rates->SN0_XAl[iSN] = 3.07922e-03; + my_rates->SN0_XSi[iSN] = 3.76121e-02; + my_rates->SN0_XS [iSN] = 2.21374e-02; + my_rates->SN0_XFe[iSN] = 6.77017e-02; - my_chemistry->SN0_fC [iSN] = 5.01317e-02; - my_chemistry->SN0_fO [iSN] = 2.78491e-01; - my_chemistry->SN0_fMg[iSN] = 0.00000e+00; - my_chemistry->SN0_fAl[iSN] = 3.07922e-03; - my_chemistry->SN0_fSi[iSN] = 3.50813e-03; - my_chemistry->SN0_fS [iSN] = 0.00000e+00; - my_chemistry->SN0_fFe[iSN] = 1.66568e-04; + my_rates->SN0_fC [iSN] = 5.01317e-02; + my_rates->SN0_fO [iSN] = 2.78491e-01; + my_rates->SN0_fMg[iSN] = 0.00000e+00; + my_rates->SN0_fAl[iSN] = 3.07922e-03; + my_rates->SN0_fSi[iSN] = 3.50813e-03; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 1.66568e-04; - my_chemistry->SN0_fFeM [iSN] = 1.35403e-02; - my_chemistry->SN0_fMg2SiO4 [iSN] = 1.36165e-01; - my_chemistry->SN0_fMgSiO3 [iSN] = 3.84003e-02; - my_chemistry->SN0_fFeS [iSN] = 3.04389e-02; - my_chemistry->SN0_freforg [iSN] = 1.86114e-01; - my_chemistry->SN0_fvolorg [iSN] = 3.81956e-02; - my_chemistry->SN0_fH2Oice [iSN] = 6.33011e-02; + my_rates->SN0_fFeM [iSN] = 1.35403e-02; + my_rates->SN0_fMg2SiO4 [iSN] = 1.36165e-01; + my_rates->SN0_fMgSiO3 [iSN] = 3.84003e-02; + my_rates->SN0_fFeS [iSN] = 3.04389e-02; + my_rates->SN0_freforg [iSN] = 1.86114e-01; + my_rates->SN0_fvolorg [iSN] = 3.81956e-02; + my_rates->SN0_fH2Oice [iSN] = 6.33011e-02; itab0 = 3 * iSN; - my_chemistry->SN0_r0FeM [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0MgSiO3 [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0FeS [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0reforg [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0volorg [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0H2Oice [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0FeM [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0FeS [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0reforg [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0volorg [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0H2Oice [itab0 + 0] = 8.33039e-07; - my_chemistry->SN0_r0FeM [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0MgSiO3 [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0FeS [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0reforg [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0volorg [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0H2Oice [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0FeM [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0FeS [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0reforg [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0volorg [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0H2Oice [itab0 + 1] = 1.16161e-12; - my_chemistry->SN0_r0FeM [itab0 + 2] = 8.21384e-18; - my_chemistry->SN0_r0Mg2SiO4 [itab0 + 2] = 8.21384e-18; - my_chemistry->SN0_r0MgSiO3 [itab0 + 2] = 8.21384e-18; - my_chemistry->SN0_r0FeS [itab0 + 2] = 8.21384e-18; - my_chemistry->SN0_r0reforg [itab0 + 2] = 8.21384e-18; - my_chemistry->SN0_r0volorg [itab0 + 2] = 8.21384e-18; - my_chemistry->SN0_r0H2Oice [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0FeM [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0FeS [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0reforg [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0volorg [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0H2Oice [itab0 + 2] = 8.21384e-18; NTd = 35; Nmom = 4; diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index 100aa83c..ce354ea8 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -143,7 +143,6 @@ subroutine calc_tdust_1d_g( else tdustnow(i) = max(trad, & (gamma_isrf(i) / radf / kgr1)**0.17_DKIND) -!! write(*,*) 'init', tdustnow(i) pert(i) = pert_i endif @@ -162,10 +161,8 @@ subroutine calc_tdust_1d_g( do i = is+1, ie+1 if ( nm_itmask(i) ) then -!! write(*,*) 'ee1', i tdplus(i) = max(1.e-3_DKIND, ((1._DKIND + pert(i)) & * tdustnow(i))) -!! write(*,*) 'ee2', i, pert(i), tdustnow(i) endif enddo @@ -524,20 +521,6 @@ subroutine calc_gr_balance_g( & (tgas(i) - tdust(i))) ! emission/absorption rate per unit grain mass [erg/s/g] ! for Z = Zsun (default) -!! write(*,'(1p20e13.5)') tdust(i) -!! & , gamma_isrf(i) -!! & , radf * kgr(i) * -!! & (trad4 - tdust(i)**4) -!! & , (gasgr(i) * nh(i) * -!! & (tgas(i) - tdust(i))) -!! & , sol(i) -! write(*,*) 'cc4' -! write(*,*) gamma_isrf(i), radf, kgr(i) -! write(*,*) trad4, tdust(i) -! write(*,*) gasgr(i), nh(i) -! write(*,*) tgas(i), tdust(i) -! write(*,*) sol(i) -! write(*,*) ' ' endif enddo diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 86b6f6bc..ba2d1259 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -488,33 +488,33 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, , my_fields->metal_P170 , my_fields->metal_P200 , my_fields->metal_Y19 - ,&my_chemistry->SN0_N - , my_chemistry->SN0_fSiM - , my_chemistry->SN0_fFeM - , my_chemistry->SN0_fMg2SiO4 - , my_chemistry->SN0_fMgSiO3 - , my_chemistry->SN0_fFe3O4 - , my_chemistry->SN0_fAC - , my_chemistry->SN0_fSiO2D - , my_chemistry->SN0_fMgO - , my_chemistry->SN0_fFeS - , my_chemistry->SN0_fAl2O3 - , my_chemistry->SN0_freforg - , my_chemistry->SN0_fvolorg - , my_chemistry->SN0_fH2Oice - , my_chemistry->SN0_r0SiM - , my_chemistry->SN0_r0FeM - , my_chemistry->SN0_r0Mg2SiO4 - , my_chemistry->SN0_r0MgSiO3 - , my_chemistry->SN0_r0Fe3O4 - , my_chemistry->SN0_r0AC - , my_chemistry->SN0_r0SiO2D - , my_chemistry->SN0_r0MgO - , my_chemistry->SN0_r0FeS - , my_chemistry->SN0_r0Al2O3 - , my_chemistry->SN0_r0reforg - , my_chemistry->SN0_r0volorg - , my_chemistry->SN0_r0H2Oice + ,&my_rates->SN0_N + , my_rates->SN0_fSiM + , my_rates->SN0_fFeM + , my_rates->SN0_fMg2SiO4 + , my_rates->SN0_fMgSiO3 + , my_rates->SN0_fFe3O4 + , my_rates->SN0_fAC + , my_rates->SN0_fSiO2D + , my_rates->SN0_fMgO + , my_rates->SN0_fFeS + , my_rates->SN0_fAl2O3 + , my_rates->SN0_freforg + , my_rates->SN0_fvolorg + , my_rates->SN0_fH2Oice + , my_rates->SN0_r0SiM + , my_rates->SN0_r0FeM + , my_rates->SN0_r0Mg2SiO4 + , my_rates->SN0_r0MgSiO3 + , my_rates->SN0_r0Fe3O4 + , my_rates->SN0_r0AC + , my_rates->SN0_r0SiO2D + , my_rates->SN0_r0MgO + , my_rates->SN0_r0FeS + , my_rates->SN0_r0Al2O3 + , my_rates->SN0_r0reforg + , my_rates->SN0_r0volorg + , my_rates->SN0_r0H2Oice , my_rates->gr_N ,&my_rates->gr_Size ,&my_rates->gr_dT diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index e2cebbf7..8e077daf 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -201,33 +201,33 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, , my_fields->metal_P170 , my_fields->metal_P200 , my_fields->metal_Y19 - ,&my_chemistry->SN0_N - , my_chemistry->SN0_fSiM - , my_chemistry->SN0_fFeM - , my_chemistry->SN0_fMg2SiO4 - , my_chemistry->SN0_fMgSiO3 - , my_chemistry->SN0_fFe3O4 - , my_chemistry->SN0_fAC - , my_chemistry->SN0_fSiO2D - , my_chemistry->SN0_fMgO - , my_chemistry->SN0_fFeS - , my_chemistry->SN0_fAl2O3 - , my_chemistry->SN0_freforg - , my_chemistry->SN0_fvolorg - , my_chemistry->SN0_fH2Oice - , my_chemistry->SN0_r0SiM - , my_chemistry->SN0_r0FeM - , my_chemistry->SN0_r0Mg2SiO4 - , my_chemistry->SN0_r0MgSiO3 - , my_chemistry->SN0_r0Fe3O4 - , my_chemistry->SN0_r0AC - , my_chemistry->SN0_r0SiO2D - , my_chemistry->SN0_r0MgO - , my_chemistry->SN0_r0FeS - , my_chemistry->SN0_r0Al2O3 - , my_chemistry->SN0_r0reforg - , my_chemistry->SN0_r0volorg - , my_chemistry->SN0_r0H2Oice + ,&my_rates->SN0_N + , my_rates->SN0_fSiM + , my_rates->SN0_fFeM + , my_rates->SN0_fMg2SiO4 + , my_rates->SN0_fMgSiO3 + , my_rates->SN0_fFe3O4 + , my_rates->SN0_fAC + , my_rates->SN0_fSiO2D + , my_rates->SN0_fMgO + , my_rates->SN0_fFeS + , my_rates->SN0_fAl2O3 + , my_rates->SN0_freforg + , my_rates->SN0_fvolorg + , my_rates->SN0_fH2Oice + , my_rates->SN0_r0SiM + , my_rates->SN0_r0FeM + , my_rates->SN0_r0Mg2SiO4 + , my_rates->SN0_r0MgSiO3 + , my_rates->SN0_r0Fe3O4 + , my_rates->SN0_r0AC + , my_rates->SN0_r0SiO2D + , my_rates->SN0_r0MgO + , my_rates->SN0_r0FeS + , my_rates->SN0_r0Al2O3 + , my_rates->SN0_r0reforg + , my_rates->SN0_r0volorg + , my_rates->SN0_r0H2Oice , my_rates->gr_N ,&my_rates->gr_Size ,&my_rates->gr_dT diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index b6f03f4e..8f653171 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -697,6 +697,7 @@ subroutine cool1d_multi_g( enddo ! Compute the cooling function + do i = is+1, ie+1 if ( itmask(i) ) then edot(i) = ( @@ -727,26 +728,26 @@ subroutine cool1d_multi_g( & HeIII(i,j,k)) * de(i,j,k) & ) - Lpri(i) = edot(i) -!! if (edot(i) .ne. edot(i)) then -!!#ifdef _OPENMP -!!!$omp critical -!!#endif -!! write(6,*) 'NaN in edot[1]: ', i, j, k, edot(i), -!! & HI(i,j,k), HII(i,j,k), HeI(i,j,k), HeII(i,j,k), -!! & HeIII(i,j,k), de(i,j,k), d(i,j,k), -!! & tgas(i), p2d(i) -!!#ifdef _OPENMP -!!!$omp end critical -!!#endif -!! endif + if (edot(i) .ne. edot(i)) then +#ifdef _OPENMP +!$omp critical +#endif + write(6,*) 'NaN in edot[1]: ', i, j, k, edot(i), + & HI(i,j,k), HII(i,j,k), HeI(i,j,k), HeII(i,j,k), + & HeIII(i,j,k), de(i,j,k), d(i,j,k), + & tgas(i), p2d(i) +#ifdef _OPENMP +!$omp end critical +#endif + endif + end if enddo endif - + ! --- H2 cooling --- if (ispecies .gt. 1) then @@ -1003,7 +1004,7 @@ subroutine cool1d_multi_g( LHD(i) = - (L - G) / dom * HDI(i,j,k)/3.d0 if (LHD(i) .ne. LHD(i)) LHD(i) = 0.d0 - edot(i) = edot(i) + LHD(i) !!!! CAUTION !!!! + edot(i) = edot(i) + LHD(i) endif enddo @@ -1095,34 +1096,6 @@ subroutine cool1d_multi_g( ! Calculate dust to gas ratio -C if ( (idustfield .gt. 0) .and. (idspecies .gt. 0) ) then -C do i = is+1, ie+1 -C if ( itmask_metal(i) ) then -C if (idspecies .gt. 0) then -C dust(i,j,k) = MgSiO3 (i,j,k) -C & + AC (i,j,k) -C endif -C if (idspecies .gt. 1) then -C dust(i,j,k) = dust(i,j,k) -C & + SiM (i,j,k) -C & + FeM (i,j,k) -C & + Mg2SiO4 (i,j,k) -C & + Fe3O4 (i,j,k) -C & + SiO2D (i,j,k) -C & + MgO (i,j,k) -C & + FeS (i,j,k) -C & + Al2O3 (i,j,k) -C endif -C if (idspecies .gt. 2) then -C dust(i,j,k) = dust(i,j,k) -C & + reforg (i,j,k) -C & + volorg (i,j,k) -C & + H2Oice (i,j,k) -C endif -C endif -C enddo -C endif - if (anydust .or. (igammah .gt. 0)) then if (idustfield .gt. 0) then do i = is+1, ie+1 @@ -1138,8 +1111,6 @@ subroutine cool1d_multi_g( enddo endif endif -! if(d(1,1,1).gt.1.d14) -! &write(*,*) 'd', dust2gas(1) ! Calculate interstellar radiation field @@ -1230,8 +1201,6 @@ subroutine cool1d_multi_g( gasgr_tdust(i) = (dust2gas(i) / metallicity(i)) & * gasgr(i) * coolunit / mh !! apply to (idustfield .eq. 1) GC20200701 -! if(d(1,1,1).gt.1.d14) -! & write(*,*) 'a', gasgr(i), gasgr_tdust(i) else ! idspecies @@ -1295,31 +1264,6 @@ subroutine cool1d_multi_g( endif enddo -! if (idspecies .eq. 0) then -! do itd = 1, gr_N(2) -! do i = is+1, ie + 1 -! if(itmask_metal(i)) then -! altot(itd,i)= -! & (SN0_kpFeM (4*itd,1)*SN0_fFeM (1) -! & /SN0_r0FeM (3 ,1) -! & +SN0_kpMg2SiO4(4*itd,1)*SN0_fMg2SiO4(1) -! & /SN0_r0Mg2SiO4(3 ,1) -! & +SN0_kpMgSiO3 (4*itd,1)*SN0_fMgSiO3 (1) -! & /SN0_r0MgSiO3 (3 ,1) -! & +SN0_kpFeS (4*itd,1)*SN0_fFeS (1) -! & /SN0_r0FeS (3 ,1) -! & +SN0_kpreforg (4*itd,1)*SN0_freforg (1) -! & /SN0_r0reforg (3 ,1) -! & +SN0_kpvolorg (4*itd,1)*SN0_fvolorg (1) -! & /SN0_r0volorg (3 ,1) -! & +SN0_kpH2Oice (4*itd,1)*SN0_fH2Oice (1) -! & /SN0_r0H2Oice (3 ,1)) -! & * metal(i,j,k) / d(i,j,k) -! endif -! enddo -! enddo -! endif - ! Compute dust temperature if (itdmulti .eq. 0) then @@ -1327,9 +1271,6 @@ subroutine cool1d_multi_g( call calc_tdust_1d_g(tdust, tgas, mynh, gasgr_tdust, & mygisrf, myisrf, itmask_metal, comp2, in, is, ie, j, k & , gr_N, gr_Size, gr_dT, gr_Td, altot, kptot, idspecies) -! if(d(1,1,1).gt.1.d6) -! & write(*,*) 'T', d(1,1,1), tgas(1), tdust(1), mygisrf, myisrf -! & , kptot(1), 4.0e-4_DKIND / 0.009387d0* tdust(1)**2 else @@ -1429,10 +1370,6 @@ subroutine cool1d_multi_g( Ldst(i) = - & gasgr(i) * (tgas(i) - tdust(i)) * & dust2gas(i) * rhoH(i) * rhoH(i) -! if(d(1,1,1).gt.1.d13) -! &write(*,'(A2, 1p30e13.5)') 'L', Ldst(i), -! & gasgr(i) , tgas(i) , tdust(i) , -! & dust2gas(i) , rhoH(i) , rhoH(i) else ! idspecies @@ -1491,7 +1428,6 @@ subroutine cool1d_multi_g( & alphap_T, alphap_dT, int8(alphap_Size), & alphap_Data, log_a) alpha(i) = 1.d1**log_a -! write(*,*) logrho(i), logT(i), log_a-logrho(i) endif enddo @@ -1541,12 +1477,8 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then tau_con(i) = alpha(i) * lshield_con(i) -! write(*,*) d(i,j,k)*dom*mh, tgas(i),alpha(i), lshield_con(i) -! write(*,*) tau_con(i) endif enddo -! if(d(1,1,1).gt.1.d14) -! &write(*,*) 't', alpha(1), alphad(1), tau_con(1) ! --- Compute (external) radiative heating terms --- ! Photoionization heating @@ -1844,17 +1776,17 @@ subroutine cool1d_multi_g( edot(i) = edot(i) + real(ipiht, DKIND) * photogamma(i,j,k) & / coolunit * HI(i,j,k) / dom -!! if (edot(i) .ne. edot(i)) then -!!#ifdef _OPENMP -!!!$omp critical -!!#endif -!! write(6,*) 'NaN in edot[2]: ', i,j,k, edot(i), -!! & photogamma(i,j,k), HI(i,j,k), de(i,j,k), d(i,j,k), -!! & e(i,j,k), p2d(i), tgas(i), dom, urho, aye, mh -!!#ifdef _OPENMP -!!!$omp end critical -!!#endif -!! endif + if (edot(i) .ne. edot(i)) then +#ifdef _OPENMP +!$omp critical +#endif + write(6,*) 'NaN in edot[2]: ', i,j,k, edot(i), + & photogamma(i,j,k), HI(i,j,k), de(i,j,k), d(i,j,k), + & e(i,j,k), p2d(i), tgas(i), dom, urho, aye, mh +#ifdef _OPENMP +!$omp end critical +#endif + endif endif enddo diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 448cd634..3e2c0a48 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -122,19 +122,6 @@ typedef struct double DeuteriumToHydrogenRatio; double SolarMetalFractionByMass; double local_dust_to_gas_ratio; - - /* metal/dust abundance */ - - int SN0_N; - double *SN0_XC , *SN0_XO , *SN0_XMg, *SN0_XAl, *SN0_XSi, *SN0_XS , *SN0_XFe; - double *SN0_fC , *SN0_fO , *SN0_fMg, *SN0_fAl, *SN0_fSi, *SN0_fS , *SN0_fFe; - double *SN0_fSiM, *SN0_fFeM, *SN0_fMg2SiO4, *SN0_fMgSiO3, *SN0_fFe3O4 - , *SN0_fAC, *SN0_fSiO2D, *SN0_fMgO, *SN0_fFeS, *SN0_fAl2O3 - , *SN0_freforg , *SN0_fvolorg , *SN0_fH2Oice; - double *SN0_r0SiM, *SN0_r0FeM, *SN0_r0Mg2SiO4, *SN0_r0MgSiO3, *SN0_r0Fe3O4 - , *SN0_r0AC, *SN0_r0SiO2D, *SN0_r0MgO, *SN0_r0FeS, *SN0_r0Al2O3 - , *SN0_r0reforg , *SN0_r0volorg , *SN0_r0H2Oice; - int NumberOfTemperatureBins; int CaseBRecombination; double TemperatureStart; @@ -540,9 +527,18 @@ typedef struct double *grain_D, *grain_T, grain_dD, grain_dT; double *Hgrain, *Tgrain, *Ograin, *Lgrain; - /* Dust model */ + /* metal/dust abundance */ int *gr_N, gr_Size; double gr_dT, *gr_Td; + int SN0_N; + double *SN0_XC , *SN0_XO , *SN0_XMg, *SN0_XAl, *SN0_XSi, *SN0_XS , *SN0_XFe; + double *SN0_fC , *SN0_fO , *SN0_fMg, *SN0_fAl, *SN0_fSi, *SN0_fS , *SN0_fFe; + double *SN0_fSiM, *SN0_fFeM, *SN0_fMg2SiO4, *SN0_fMgSiO3, *SN0_fFe3O4 + , *SN0_fAC, *SN0_fSiO2D, *SN0_fMgO, *SN0_fFeS, *SN0_fAl2O3 + , *SN0_freforg , *SN0_fvolorg , *SN0_fH2Oice; + double *SN0_r0SiM, *SN0_r0FeM, *SN0_r0Mg2SiO4, *SN0_r0MgSiO3, *SN0_r0Fe3O4 + , *SN0_r0AC, *SN0_r0SiO2D, *SN0_r0MgO, *SN0_r0FeS, *SN0_r0Al2O3 + , *SN0_r0reforg , *SN0_r0volorg , *SN0_r0H2Oice; double *SN0_kpSiM, *SN0_kpFeM, *SN0_kpMg2SiO4, *SN0_kpMgSiO3, *SN0_kpFe3O4 , *SN0_kpAC, *SN0_kpSiO2D, *SN0_kpMgO, *SN0_kpFeS, *SN0_kpAl2O3 , *SN0_kpreforg , *SN0_kpvolorg , *SN0_kpH2Oice; diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 27731ea1..d79b1dae 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -642,47 +642,47 @@ int local_solve_chemistry(chemistry_data *my_chemistry, , my_fields->metal_P170 , my_fields->metal_P200 , my_fields->metal_Y19 - ,&my_chemistry->SN0_N - , my_chemistry->SN0_XC - , my_chemistry->SN0_XO - , my_chemistry->SN0_XMg - , my_chemistry->SN0_XAl - , my_chemistry->SN0_XSi - , my_chemistry->SN0_XS - , my_chemistry->SN0_XFe - , my_chemistry->SN0_fC - , my_chemistry->SN0_fO - , my_chemistry->SN0_fMg - , my_chemistry->SN0_fAl - , my_chemistry->SN0_fSi - , my_chemistry->SN0_fS - , my_chemistry->SN0_fFe - , my_chemistry->SN0_fSiM - , my_chemistry->SN0_fFeM - , my_chemistry->SN0_fMg2SiO4 - , my_chemistry->SN0_fMgSiO3 - , my_chemistry->SN0_fFe3O4 - , my_chemistry->SN0_fAC - , my_chemistry->SN0_fSiO2D - , my_chemistry->SN0_fMgO - , my_chemistry->SN0_fFeS - , my_chemistry->SN0_fAl2O3 - , my_chemistry->SN0_freforg - , my_chemistry->SN0_fvolorg - , my_chemistry->SN0_fH2Oice - , my_chemistry->SN0_r0SiM - , my_chemistry->SN0_r0FeM - , my_chemistry->SN0_r0Mg2SiO4 - , my_chemistry->SN0_r0MgSiO3 - , my_chemistry->SN0_r0Fe3O4 - , my_chemistry->SN0_r0AC - , my_chemistry->SN0_r0SiO2D - , my_chemistry->SN0_r0MgO - , my_chemistry->SN0_r0FeS - , my_chemistry->SN0_r0Al2O3 - , my_chemistry->SN0_r0reforg - , my_chemistry->SN0_r0volorg - , my_chemistry->SN0_r0H2Oice + ,&my_rates->SN0_N + , my_rates->SN0_XC + , my_rates->SN0_XO + , my_rates->SN0_XMg + , my_rates->SN0_XAl + , my_rates->SN0_XSi + , my_rates->SN0_XS + , my_rates->SN0_XFe + , my_rates->SN0_fC + , my_rates->SN0_fO + , my_rates->SN0_fMg + , my_rates->SN0_fAl + , my_rates->SN0_fSi + , my_rates->SN0_fS + , my_rates->SN0_fFe + , my_rates->SN0_fSiM + , my_rates->SN0_fFeM + , my_rates->SN0_fMg2SiO4 + , my_rates->SN0_fMgSiO3 + , my_rates->SN0_fFe3O4 + , my_rates->SN0_fAC + , my_rates->SN0_fSiO2D + , my_rates->SN0_fMgO + , my_rates->SN0_fFeS + , my_rates->SN0_fAl2O3 + , my_rates->SN0_freforg + , my_rates->SN0_fvolorg + , my_rates->SN0_fH2Oice + , my_rates->SN0_r0SiM + , my_rates->SN0_r0FeM + , my_rates->SN0_r0Mg2SiO4 + , my_rates->SN0_r0MgSiO3 + , my_rates->SN0_r0Fe3O4 + , my_rates->SN0_r0AC + , my_rates->SN0_r0SiO2D + , my_rates->SN0_r0MgO + , my_rates->SN0_r0FeS + , my_rates->SN0_r0Al2O3 + , my_rates->SN0_r0reforg + , my_rates->SN0_r0volorg + , my_rates->SN0_r0H2Oice , my_rates->gr_N ,&my_rates->gr_Size ,&my_rates->gr_dT diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 6537b312..c4642582 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -907,18 +907,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , treforg, tvolorg, tH2Oice & , gasgr2a, gamma_isrf2a & ) -! open(10,file='nL.dat',status='unknown',form='formatted' -! & , access='append') -! do i = is+1, ie+1 -! if ( itmask(i) ) then -! -! write(10,*) -! & d(i,j,k)*dom -! & , tgas(i) -! -! endif -! enddo -! close(10) if (ispecies .gt. 0) then @@ -1955,10 +1943,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, 9997 continue 9996 continue -! if(itr.eq.20) -! & write(*,'(A5, 1pe13.5, i3, 1pe13.5, i3, f13.7)') 'done' -! & , d(i,j,k), itr, tgas(i), ierr_max -! & , ttot(i)/dt*0.1 ! Check if the fractions are valid after an iteration @@ -3284,34 +3268,10 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , alreforg, alvolorg, alH2Oice, altot & ) -! write(*,'(15E10.3)') -! & tSiM (1), tFeM (1), tMg2SiO4 (1) -! & , tMgSiO3 (1), tFe3O4 (1), tAC (1) -! & , tSiO2D (1), tMgO (1), tFeS (1) -! & , tAl2O3 (1), treforg (1) -! & , tvolorg (1), tH2Oice (1), tdust (1) -! write(*,'(15E10.3)') -! & sgSiM (1), sgFeM (1), sgMg2SiO4 (1) -! & , sgMgSiO3 (1), sgFe3O4 (1), sgAC (1) -! & , sgSiO2D (1), sgMgO (1), sgFeS (1) -! & , sgAl2O3 (1) , sgreforg (1) -! & , sgvolorg (1), sgH2Oice (1), sgtot (1) -! do item = 1, gr_N(2) -! write(*,'(F5.2, 15E9.2)') gr_Td(item) -! & , alSiM(item,1), alFeM(item,1) -! & , alMg2SiO4(item,1), alMgSiO3(item,1) -! & , alFe3O4(item,1), alAC(item,1) -! & , alSiO2D(item,1), alMgO(item,1) -! & , alFeS(item,1), alAl2O3(item,1) -! & , alreforg(item,1) -! & , alvolorg(item,1), alH2Oice(item,1) -! & , altot(item,1) -! enddo - endif - ! Look-up for H2 formation on dust + if (anydust) then d_logtem0 = log(dtemstart) @@ -3723,6 +3683,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif !! idspecies endif + ! Include approximate self-shielding factors if requested do i = is+1, ie+1 @@ -3744,14 +3705,12 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! If radiative transfer for LW photons have been already solved in ! your hydro code, add kdissH2I later if (iradtrans == 0 .or. iuseH2shield == 1) then -C write(*,*) 'kdissH2I not included' do i = is+1, ie+1 if (itmask(i)) then k31shield(i) = k31 endif enddo else -C write(*,*) 'kdissH2I included' do i = is+1, ie+1 if (itmask(i)) then k31shield(i) = k31 + kdissH2I(i,j,k) @@ -3838,6 +3797,15 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, endif enddo endif + +! Custom H2 shielding + if (iH2shieldcustom .gt. 0) then + do i = is+1, ie+1 + if (itmask(i)) then + k31shield(i) = f_shield_custom(i,j,k) * k31shield(i) + endif + enddo + endif endif ! ispecies .gt. 1 if (iradshield > 0) then @@ -4097,15 +4065,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! endif !#endif #endif /* USE_DENSITY_DEPENDENT_H2_DISSOCIATION_RATE */ -!! if(itmask(1)) -!! & write(*,'(A1,36E9.1)') 'c', -!! & k1, k2, k3, k4, k5, k6, k7, k8, k9, k10, k11, -!! & k12, k13, k14, k15, k16, k17, k18, k19, k22, -!! & k24, k25, k26, k28, k29, k30, -!! & k50, k51, k52, k53, k54, k55, k56, k57, k58 -!!! 1 1 -!! if(itmask(1)) -!! & write(*,*) 'c', k13, k22 return end @@ -4331,7 +4290,6 @@ subroutine rate_timestep_g( ! & + H2I(i,j,k)*( k21(i) * HI(i,j,k)**2.0_DKIND ! & - k23(i) * H2I(i,j,k)) !H * (k22 * H^2 - k13 * H_2) + H_2 * (k21 * H^2 - k23 * H_2) */ - endif ! itmask enddo diff --git a/src/python/dist/pygrackle-0.1-py3.7-linux-x86_64.egg 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z%-T@w>t8`2e|;7|ReKqe>KWD6`e)StMW}iSdKs7L z83fe+XV4$)8UFoNUxpuf#@hG%4ff9;BmW)!(o^~wO)>^k3^5|IT{pEBefOGxlfJ zU!J4CmgCPJ>7@hOGf98y&!qp4zUifF*s~C-Pya0BpL?m79!$^tt?7T}|62L~zP0}> ztd}O(&vGIc|5?r-4YFT8kC%2)&muIo{#nEytfXEFcxeXoEMR2&p9TD(5&h>Pd--ku zS)9rKeD^em#_BEGI+lKvy4Bz=qpHr0p?XeKqP>l Oj{swc+9x=`Z~qT0ND3+d From 1db890f9b4649968ec56298f0ec9c95f29762000 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 8 Jun 2023 14:32:29 +0100 Subject: [PATCH 037/151] Reset pygrackle cython files to main. --- src/python/pygrackle/grackle_defs.pxd | 181 --- src/python/pygrackle/grackle_wrapper.pyx | 1874 +++------------------- 2 files changed, 231 insertions(+), 1824 deletions(-) diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 7a6cfeb5..f4c43c03 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -59,69 +59,7 @@ cdef extern from "grackle_chemistry_data.h": double *k57 double *k58 - double *k125 - double *k129 - double *k130 - double *k131 - double *k132 - double *k133 - double *k134 - double *k135 - double *k136 - double *k137 - double *k148 - double *k149 - double *k150 - double *k151 - double *k152 - double *k153 - - double *kz15 - double *kz16 - double *kz17 - double *kz18 - double *kz19 - double *kz20 - double *kz21 - double *kz22 - double *kz23 - double *kz24 - double *kz25 - double *kz26 - double *kz27 - double *kz28 - double *kz29 - double *kz30 - double *kz31 - double *kz32 - double *kz33 - double *kz34 - double *kz35 - double *kz36 - double *kz37 - double *kz38 - double *kz39 - double *kz40 - double *kz41 - double *kz42 - double *kz43 - double *kz44 - double *kz45 - double *kz46 - double *kz47 - double *kz48 - double *kz49 - double *kz50 - double *kz51 - double *kz52 - double *kz53 - double *kz54 - double *h2dust - double *h2dustS - double *h2dustC - - double *grain_growth_rate double *n_cr_n double *n_cr_d1 @@ -177,124 +115,8 @@ cdef extern from "grackle_chemistry_data.h": double *regr double gamma_isrf - double gamma_isrf2 double *gas_grain - double *gas_grain2 - - double *cieY06 - - int *LH2_N - int LH2_Size - double *LH2_D - double *LH2_T - double *LH2_H - double LH2_dD - double LH2_dT - double LH2_dH - double *LH2_L - int *LHD_N - int LHD_Size - double *LHD_D - double *LHD_T - double *LHD_H - double LHD_dD - double LHD_dT - double LHD_dH - double *LHD_L - - int *LCI_N - int LCI_Size - double *LCI_D - double *LCI_T - double *LCI_H - double LCI_dD - double LCI_dT - double LCI_dH - double *LCI_L - int *LCII_N - int LCII_Size - double *LCII_D - double *LCII_T - double *LCII_H - double LCII_dD - double LCII_dT - double LCII_dH - double *LCII_L - int *LOI_N - int LOI_Size - double *LOI_D - double *LOI_T - double *LOI_H - double LOI_dD - double LOI_dT - double LOI_dH - double *LOI_L - - int *LCO_N - int LCO_Size - double *LCO_D - double *LCO_T - double *LCO_H - double LCO_dD - double LCO_dT - double LCO_dH - double *LCO_L - int *LOH_N - int LOH_Size - double *LOH_D - double *LOH_T - double *LOH_H - double LOH_dD - double LOH_dT - double LOH_dH - double *LOH_L - int *LH2O_N - int LH2O_Size - double *LH2O_D - double *LH2O_T - double *LH2O_H - double LH2O_dD - double LH2O_dT - double LH2O_dH - double *LH2O_L - - int *alphap_N - int alphap_Size - double *alphap_D - double *alphap_T - double alphap_dD - double alphap_dT - double *alphap_Data - - int *grain_N - int grain_Size - double *grain_D - double *grain_T - double grain_dD - double grain_dT - double *Hgrain - double *Tgrain - double *Ograin - double *Lgrain - - int *gr_N - int gr_Size - double gr_dT - double *gr_Td - double *SN0_kpSiM - double *SN0_kpFeM - double *SN0_kpMg2SiO4 - double *SN0_kpMgSiO3 - double *SN0_kpFe3O4 - double *SN0_kpAC - double *SN0_kpSiO2D - double *SN0_kpMgO - double *SN0_kpFeS - double *SN0_kpAl2O3 - double *SN0_kpreforg - double *SN0_kpvolorg - double *SN0_kpH2Oice double hi_avg_crs double hei_avg_crs @@ -328,9 +150,6 @@ cdef extern from "grackle_types.h": gr_float *DI_density; gr_float *DII_density; gr_float *HDI_density; - gr_float *DM_density; - gr_float *HDII_density; - gr_float *HeHII_density; gr_float *e_density; gr_float *metal_density; gr_float *dust_density; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index fb7ec5a3..be2089ff 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -129,1869 +129,457 @@ cdef class chemistry_data: f"'{type(self).__name__}' object has no attribute '{name}'" ) - property metal_cooling: - def __get__(self): - return self.data.metal_cooling - def __set__(self, val): - self.data.metal_cooling = val - - property UVbackground: - def __get__(self): - return self.data.UVbackground - def __set__(self, val): - self.data.UVbackground = val - - property grackle_data_file: - def __get__(self): - # ensure that the underlying bytearray can't be modified (if it - # grows/shrinks the `char*` allocation can be invalidated) - return bytes(self.data.grackle_data_file) - def __set__(self, val): - # when Cython converts a bytearray to `char*`, the lifetime of the - # `char*` allocation is tied to the lifetime of the original - # bytearray object. We need to make sure that the bytearray object - # isn't garbage collected for as long as the `char*` allocation is - # in use. We do this by storing the bytearray as an attribute - self.data_file_path = val - if isinstance(self.data_file_path, str): - self.data_file_path = self.data_file_path.encode('utf-8') - self.data.grackle_data_file = self.data_file_path - - property cmb_temperature_floor: - def __get__(self): - return self.data.cmb_temperature_floor - def __set__(self, val): - self.data.cmb_temperature_floor = val - - property Gamma: - def __get__(self): - return self.data.Gamma - def __set__(self, val): - self.data.Gamma = val - - property h2_on_dust: - def __get__(self): - return self.data.h2_on_dust - def __set__(self, val): - self.data.h2_on_dust = val - - property use_dust_density_field: - def __get__(self): - return self.data.use_dust_density_field - def __set__(self, val): - self.data.use_dust_density_field = val - - property dust_recombination_cooling: - def __get__(self): - return self.data.dust_recombination_cooling - def __set__(self, val): - self.data.dust_recombination_cooling = val - - property metal_chemistry: - def __get__(self): - return self.data.metal_chemistry - def __set__(self, val): - self.data.metal_chemistry = val - - property grain_growth: - def __get__(self): - return self.data.grain_growth - def __set__(self, val): - self.data.grain_growth = val - - property multi_metals: - def __get__(self): - return self.data.multi_metals - def __set__(self, val): - self.data.multi_metals = val - - property metal_abundances: - def __get__(self): - return self.data.metal_abundances - def __set__(self, val): - self.data.metal_abundances = val - - property dust_species: - def __get__(self): - return self.data.dust_species - def __set__(self, val): - self.data.dust_species = val - - property dust_temperature_multi: - def __get__(self): - return self.data.dust_temperature_multi - def __set__(self, val): - self.data.dust_temperature_multi = val - - property dust_sublimation: - def __get__(self): - return self.data.dust_sublimation - def __set__(self, val): - self.data.dust_sublimation = val - - property photoelectric_heating: - def __get__(self): - return self.data.photoelectric_heating - def __set__(self, val): - self.data.photoelectric_heating = val - - property photoelectric_heating_rate: - def __get__(self): - return self.data.photoelectric_heating_rate - def __set__(self, val): - self.data.photoelectric_heating_rate = val - - property use_isrf_field: - def __get__(self): - return self.data.use_isrf_field - def __set__(self, val): - self.data.use_isrf_field = val - - property interstellar_radiation_field: - def __get__(self): - return self.data.interstellar_radiation_field - def __set__(self, val): - self.data.interstellar_radiation_field = val - - property use_volumetric_heating_rate: - def __get__(self): - return self.data.use_volumetric_heating_rate - def __set__(self, val): - self.data.use_volumetric_heating_rate = val - - property use_specific_heating_rate: - def __get__(self): - return self.data.use_specific_heating_rate - def __set__(self, val): - self.data.use_specific_heating_rate = val - - property three_body_rate: - def __get__(self): - return self.data.three_body_rate - def __set__(self, val): - self.data.three_body_rate = val - - property cie_cooling: - def __get__(self): - return self.data.cie_cooling - def __set__(self, val): - self.data.cie_cooling = val - - property h2_optical_depth_approximation: - def __get__(self): - return self.data.h2_optical_depth_approximation - def __set__(self, val): - self.data.h2_optical_depth_approximation = val - - property ih2co: - def __get__(self): - return self.data.ih2co - def __set__(self, val): - self.data.ih2co = val - - property ipiht: - def __get__(self): - return self.data.ipiht - def __set__(self, val): - self.data.ipiht = val - - property HydrogenFractionByMass: - def __get__(self): - return self.data.HydrogenFractionByMass - def __set__(self, val): - self.data.HydrogenFractionByMass = val - - property DeuteriumToHydrogenRatio: - def __get__(self): - return self.data.DeuteriumToHydrogenRatio - def __set__(self, val): - self.data.DeuteriumToHydrogenRatio = val - - property SolarMetalFractionByMass: - def __get__(self): - return self.data.SolarMetalFractionByMass - def __set__(self, val): - self.data.SolarMetalFractionByMass = val - - property local_dust_to_gas_ratio: - def __get__(self): - return self.data.local_dust_to_gas_ratio - def __set__(self, val): - self.data.local_dust_to_gas_ratio = val - - property SN0_N: - def __get__(self): - return self.data.SN0_N - def __set__(self, val): - self.data.SN0_N = val - - property SN0_XC: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XC) - - property SN0_XO: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XO) - - property SN0_XMg: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XMg) - - property SN0_XAl: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XAl) - - property SN0_XSi: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XSi) - - property SN0_XS: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XS) - - property SN0_XFe: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XFe) - - property SN0_fC: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fC) - - property SN0_fO: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fO) - - property SN0_fMg: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fMg) - - property SN0_fAl: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fAl) - - property SN0_fSi: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fSi) - - property SN0_fS: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fS) - - property SN0_fFe: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fFe) - - property SN0_fSiM: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fSiM) - - property SN0_fFeM: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fFeM) - - property SN0_fMg2SiO4: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fMg2SiO4) - - property SN0_fMgSiO3: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fMgSiO3) - - property SN0_fFe3O4: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fFe3O4) - - property SN0_fAC: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fAC) - - property SN0_fSiO2D: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fSiO2D) - - property SN0_fMgO: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_XC) - - property SN0_fFeS: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fFeS) - - property SN0_fAl2O3: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fAl2O3) - - property SN0_freforg: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_freforg) - - property SN0_fvolorg: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fvolorg) - - property SN0_fH2Oice: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_fH2Oice) - - property SN0_r0SiM: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0SiM) - - property SN0_r0FeM: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0FeM) - - property SN0_r0Mg2SiO4: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0Mg2SiO4) - - property SN0_r0MgSiO3: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0MgSiO3) - - property SN0_r0Fe3O4: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0Fe3O4) - - property SN0_r0AC: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0AC) - - property SN0_r0SiO2D: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0SiO2D) - - property SN0_r0MgO: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0MgO) - - property SN0_r0FeS: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0FeS) - - property SN0_r0Al2O3: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0Al2O3) - - property SN0_r0reforg: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0reforg) - - property SN0_r0volorg: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0volorg) - - property SN0_r0H2Oice: - def __get__(self): - cdef double[:] memview = ( self.data.SN0_r0H2Oice) - - property NumberOfTemperatureBins: - def __get__(self): - return self.data.NumberOfTemperatureBins - def __set__(self, val): - self.data.NumberOfTemperatureBins = val - - property CaseBRecombination: - def __get__(self): - return self.data.CaseBRecombination - def __set__(self, val): - self.data.CaseBRecombination = val - - property TemperatureStart: - def __get__(self): - return self.data.TemperatureStart - def __set__(self, val): - self.data.TemperatureStart = val - - property TemperatureEnd: - def __get__(self): - return self.data.TemperatureEnd - def __set__(self, val): - self.data.TemperatureEnd = val - - property NumberOfDustTemperatureBins: - def __get__(self): - return self.data.NumberOfDustTemperatureBins - def __set__(self, val): - self.data.NumberOfDustTemperatureBins = val - - property DustTemperatureStart: - def __get__(self): - return self.data.DustTemperatureStart - def __set__(self, val): - self.data.DustTemperatureStart = val - - property DustTemperatureEnd: - def __get__(self): - return self.data.DustTemperatureEnd - def __set__(self, val): - self.data.DustTemperatureEnd = val - - property Compton_xray_heating: - def __get__(self): - return self.data.Compton_xray_heating - def __set__(self, val): - self.data.Compton_xray_heating = val - - property LWbackground_sawtooth_suppression: - def __get__(self): - return self.data.LWbackground_sawtooth_suppression - def __set__(self, val): - self.data.LWbackground_sawtooth_suppression = val - - property LWbackground_intensity: - def __get__(self): - return self.data.LWbackground_intensity - def __set__(self, val): - self.data.LWbackground_intensity = val - - property UVbackground_redshift_on: - def __get__(self): - return self.data.UVbackground_redshift_on - def __set__(self, val): - self.data.UVbackground_redshift_on = val - - property UVbackground_redshift_off: - def __get__(self): - return self.data.UVbackground_redshift_off - def __set__(self, val): - self.data.UVbackground_redshift_off = val - - property UVbackground_redshift_fullon: - def __get__(self): - return self.data.UVbackground_redshift_fullon - def __set__(self, val): - self.data.UVbackground_redshift_fullon = val - - property UVbackground_redshift_drop: - def __get__(self): - return self.data.UVbackground_redshift_drop - def __set__(self, val): - self.data.UVbackground_redshift_drop = val - - property cloudy_electron_fraction_factor: - def __get__(self): - return self.data.cloudy_electron_fraction_factor - def __set__(self, val): - self.data.cloudy_electron_fraction_factor = val - - property use_radiative_transfer: - def __get__(self): - return self.data.use_radiative_transfer - def __set__(self, val): - self.data.use_radiative_transfer = val - - property radiative_transfer_coupled_rate_solver: - def __get__(self): - return self.data.radiative_transfer_coupled_rate_solver - def __set__(self, val): - self.data.radiative_transfer_coupled_rate_solver = val - - property radiative_transfer_intermediate_step: - def __get__(self): - return self.data.radiative_transfer_intermediate_step - def __set__(self, val): - self.data.radiative_transfer_intermediate_step = val - - property radiative_transfer_hydrogen_only: - def __get__(self): - return self.data.radiative_transfer_hydrogen_only - def __set__(self, val): - self.data.radiative_transfer_hydrogen_only = val - - property radiative_transfer_H2II_diss: - def __get__(self): - return self.data.radiative_transfer_H2II_diss - def __set__(self, val): - self.data.radiative_transfer_H2II_diss = val - - property radiative_transfer_HDI_diss: - def __get__(self): - return self.data.radiative_transfer_HDI_diss - def __set__(self, val): - self.data.radiative_transfer_HDI_diss = val - - property radiative_transfer_metal_ion: - def __get__(self): - return self.data.radiative_transfer_metal_ion - def __set__(self, val): - self.data.radiative_transfer_metal_ion = val - - property radiative_transfer_metal_diss: - def __get__(self): - return self.data.radiative_transfer_metal_diss - def __set__(self, val): - self.data.radiative_transfer_metal_diss = val - - property radiative_transfer_use_H2_shielding: - def __get__(self): - return self.data.radiative_transfer_use_H2_shielding - def __set__(self, val): - self.data.radiative_transfer_use_H2_shielding = val - - property self_shielding_method: - def __get__(self): - return self.data.self_shielding_method - def __set__(self, val): - self.data.self_shielding_method = val - - property H2_self_shielding: - def __get__(self): - return self.data.H2_self_shielding - def __set__(self, val): - self.data.H2_self_shielding = val - - property H2_custom_shielding: - def __get__(self): - return self.data.H2_custom_shielding - def __set__(self, val): - self.data.H2_custom_shielding = val - - property h2_charge_exchange_rate: - def __get__(self): - return self.data.h2_charge_exchange_rate - def __set__(self, val): - self.data.h2_charge_exchange_rate = val - - property h2_dust_rate: - def __get__(self): - return self.data.h2_dust_rate - def __set__(self, val): - self.data.h2_dust_rate = val - - property h2_h_cooling_rate: - def __get__(self): - return self.data.h2_h_cooling_rate - def __set__(self, val): - self.data.h2_h_cooling_rate = val - - property collisional_excitation_rates: - def __get__(self): - return self.data.collisional_excitation_rates - def __set__(self, val): - self.data.collisional_excitation_rates = val - - property collisional_ionisation_rates: - def __get__(self): - return self.data.collisional_ionisation_rates - def __set__(self, val): - self.data.collisional_ionisation_rates = val - - property recombination_cooling_rates: - def __get__(self): - return self.data.recombination_cooling_rates - def __set__(self, val): - self.data.recombination_cooling_rates = val - - property bremsstrahlung_cooling_rates: - def __get__(self): - return self.data.bremsstrahlung_cooling_rates - def __set__(self, val): - self.data.bremsstrahlung_cooling_rates = val - - property use_palla_salpeter_stahler_1983: - def __get__(self): - return self.data.use_palla_salpeter_stahler_1983 - def __set__(self, val): - self.data.use_palla_salpeter_stahler_1983 = val - - property use_stancil_lepp_dalgarno_1998: - def __get__(self): - return self.data.use_stancil_lepp_dalgarno_1998 - def __set__(self, val): - self.data.use_stancil_lepp_dalgarno_1998 = val - - property use_omukai_gas_grain: - def __get__(self): - return self.data.use_omukai_gas_grain - def __set__(self, val): - self.data.use_omukai_gas_grain = val - - property use_uniform_grain_dist_gamma_isrf: - def __get__(self): - return self.data.use_uniform_grain_dist_gamma_isrf - def __set__(self, val): - self.data.use_uniform_grain_dist_gamma_isrf = val - - - - property k1: - def __get__(self): - cdef double[:] memview = ( self.rates.k1) - return np.asarray(memview) - - property k2: - def __get__(self): - cdef double[:] memview = ( self.rates.k2) - return np.asarray(memview) - - property k3: - def __get__(self): - cdef double[:] memview = ( self.rates.k3) - return np.asarray(memview) - - property k4: - def __get__(self): - cdef double[:] memview = ( self.rates.k4) - return np.asarray(memview) - - property k5: - def __get__(self): - cdef double[:] memview = ( self.rates.k5) - return np.asarray(memview) - - property k6: - def __get__(self): - cdef double[:] memview = ( self.rates.k6) - return np.asarray(memview) - - property k7: - def __get__(self): - cdef double[:] memview = ( self.rates.k7) - return np.asarray(memview) - - property k8: - def __get__(self): - cdef double[:] memview = ( self.rates.k8) - return np.asarray(memview) - - property k9: - def __get__(self): - cdef double[:] memview = ( self.rates.k9) - return np.asarray(memview) - - property k10: - def __get__(self): - cdef double[:] memview = ( self.rates.k10) - return np.asarray(memview) - - property k11: - def __get__(self): - cdef double[:] memview = ( self.rates.k11) - return np.asarray(memview) - - property k12: - def __get__(self): - cdef double[:] memview = ( self.rates.k12) - return np.asarray(memview) - - property k13: - def __get__(self): - cdef double[:] memview = ( self.rates.k13) - return np.asarray(memview) - - property k14: - def __get__(self): - cdef double[:] memview = ( self.rates.k14) - return np.asarray(memview) - - property k15: - def __get__(self): - cdef double[:] memview = ( self.rates.k15) - return np.asarray(memview) - - property k16: - def __get__(self): - cdef double[:] memview = ( self.rates.k16) - return np.asarray(memview) - - property k17: - def __get__(self): - cdef double[:] memview = ( self.rates.k17) - return np.asarray(memview) - - property k18: - def __get__(self): - cdef double[:] memview = ( self.rates.k18) - return np.asarray(memview) - - property k19: - def __get__(self): - cdef double[:] memview = ( self.rates.k19) - return np.asarray(memview) - - property k20: - def __get__(self): - cdef double[:] memview = ( self.rates.k20) - return np.asarray(memview) - - property k21: - def __get__(self): - cdef double[:] memview = ( self.rates.k21) - return np.asarray(memview) - - property k22: - def __get__(self): - cdef double[:] memview = ( self.rates.k22) - return np.asarray(memview) - - property k23: - def __get__(self): - cdef double[:] memview = ( self.rates.k23) - return np.asarray(memview) - - property k13dd: - def __get__(self): - cdef double[:] memview = ( self.rates.k13dd) - return np.asarray(memview) - - property k24: - def __get__(self): - return self.rates.k24 - def __set__(self, val): - self.rates.k24 = val - - property k25: - def __get__(self): - return self.rates.k25 - def __set__(self, val): - self.rates.k25 = val - - property k26: - def __get__(self): - return self.rates.k26 - def __set__(self, val): - self.rates.k26 = val - - property k27: - def __get__(self): - return self.rates.k27 - def __set__(self, val): - self.rates.k27 = val - - property k28: - def __get__(self): - return self.rates.k28 - def __set__(self, val): - self.rates.k28 = val - - property k29: - def __get__(self): - return self.rates.k29 - def __set__(self, val): - self.rates.k29 = val - - property k30: - def __get__(self): - return self.rates.k30 - def __set__(self, val): - self.rates.k30 = val - - property k31: - def __get__(self): - return self.rates.k31 - def __set__(self, val): - self.rates.k31 = val - - property k50: - def __get__(self): - cdef double[:] memview = ( self.rates.k50) - return np.asarray(memview) - - property k51: - def __get__(self): - cdef double[:] memview = ( self.rates.k51) - return np.asarray(memview) - - property k52: - def __get__(self): - cdef double[:] memview = ( self.rates.k52) - return np.asarray(memview) - - property k53: - def __get__(self): - cdef double[:] memview = ( self.rates.k53) - return np.asarray(memview) - - property k54: - def __get__(self): - cdef double[:] memview = ( self.rates.k54) - return np.asarray(memview) - - property k55: - def __get__(self): - cdef double[:] memview = ( self.rates.k55) - return np.asarray(memview) - - property k56: - def __get__(self): - cdef double[:] memview = ( self.rates.k56) - return np.asarray(memview) - - property k57: - def __get__(self): - cdef double[:] memview = ( self.rates.k57) - return np.asarray(memview) - - property k58: - def __get__(self): - cdef double[:] memview = ( self.rates.k58) - return np.asarray(memview) - - property k125: - def __get__(self): - cdef double[:] memview = ( self.rates.k125) - - property k129: - def __get__(self): - cdef double[:] memview = ( self.rates.k129) - - property k130: - def __get__(self): - cdef double[:] memview = ( self.rates.k130) - - property k131: - def __get__(self): - cdef double[:] memview = ( self.rates.k131) - - property k132: - def __get__(self): - cdef double[:] memview = ( self.rates.k132) - - property k133: - def __get__(self): - cdef double[:] memview = ( self.rates.k133) - - property k134: - def __get__(self): - cdef double[:] memview = ( self.rates.k134) - - property k135: - def __get__(self): - cdef double[:] memview = ( self.rates.k135) - - property k136: - def __get__(self): - cdef double[:] memview = ( self.rates.k136) - - property k137: - def __get__(self): - cdef double[:] memview = ( self.rates.k137) - - property k148: - def __get__(self): - cdef double[:] memview = ( self.rates.k148) - - property k149: - def __get__(self): - cdef double[:] memview = ( self.rates.k149) - - property k150: - def __get__(self): - cdef double[:] memview = ( self.rates.k150) - - property k151: - def __get__(self): - cdef double[:] memview = ( self.rates.k151) - - property k152: - def __get__(self): - cdef double[:] memview = ( self.rates.k152) - - property k153: - def __get__(self): - cdef double[:] memview = ( self.rates.k153) - - property kz15: - def __get__(self): - cdef double[:] memview = ( self.rates.kz15) - - property kz16: - def __get__(self): - cdef double[:] memview = ( self.rates.kz16) - - property kz17: - def __get__(self): - cdef double[:] memview = ( self.rates.kz17) - - property kz18: - def __get__(self): - cdef double[:] memview = ( self.rates.kz18) - - property kz19: - def __get__(self): - cdef double[:] memview = ( self.rates.kz19) - - property kz20: - def __get__(self): - cdef double[:] memview = ( self.rates.kz20) - - property kz21: - def __get__(self): - cdef double[:] memview = ( self.rates.kz21) - - property kz22: - def __get__(self): - cdef double[:] memview = ( self.rates.kz22) - - property kz23: - def __get__(self): - cdef double[:] memview = ( self.rates.kz23) - - property kz24: - def __get__(self): - cdef double[:] memview = ( self.rates.kz24) - - property kz25: - def __get__(self): - cdef double[:] memview = ( self.rates.kz25) - - property kz26: - def __get__(self): - cdef double[:] memview = ( self.rates.kz26) - - property kz27: - def __get__(self): - cdef double[:] memview = ( self.rates.kz27) - - property kz28: - def __get__(self): - cdef double[:] memview = ( self.rates.kz28) - - property kz29: - def __get__(self): - cdef double[:] memview = ( self.rates.kz29) - - property kz30: - def __get__(self): - cdef double[:] memview = ( self.rates.kz30) - - property kz31: - def __get__(self): - cdef double[:] memview = ( self.rates.kz31) - - property kz32: - def __get__(self): - cdef double[:] memview = ( self.rates.kz32) - - property kz33: - def __get__(self): - cdef double[:] memview = ( self.rates.kz33) - - property kz34: - def __get__(self): - cdef double[:] memview = ( self.rates.kz34) - - property kz35: - def __get__(self): - cdef double[:] memview = ( self.rates.kz35) - - property kz36: - def __get__(self): - cdef double[:] memview = ( self.rates.kz36) - - property kz37: - def __get__(self): - cdef double[:] memview = ( self.rates.kz37) - - property kz38: - def __get__(self): - cdef double[:] memview = ( self.rates.kz38) - - property kz39: - def __get__(self): - cdef double[:] memview = ( self.rates.kz39) - - property kz40: - def __get__(self): - cdef double[:] memview = ( self.rates.kz40) - - property kz41: - def __get__(self): - cdef double[:] memview = ( self.rates.kz41) - - property kz42: - def __get__(self): - cdef double[:] memview = ( self.rates.kz42) - - property kz43: - def __get__(self): - cdef double[:] memview = ( self.rates.kz43) - - property kz44: - def __get__(self): - cdef double[:] memview = ( self.rates.kz44) - - property kz45: - def __get__(self): - cdef double[:] memview = ( self.rates.kz45) - - property kz46: - def __get__(self): - cdef double[:] memview = ( self.rates.kz46) - - property kz47: - def __get__(self): - cdef double[:] memview = ( self.rates.kz47) - - property kz48: - def __get__(self): - cdef double[:] memview = ( self.rates.kz48) - - property kz49: - def __get__(self): - cdef double[:] memview = ( self.rates.kz49) - - property kz50: - def __get__(self): - cdef double[:] memview = ( self.rates.kz50) - - property kz51: - def __get__(self): - cdef double[:] memview = ( self.rates.kz51) - - property kz52: - def __get__(self): - cdef double[:] memview = ( self.rates.kz52) - - property kz53: - def __get__(self): - cdef double[:] memview = ( self.rates.kz53) - - property kz54: - def __get__(self): - cdef double[:] memview = ( self.rates.kz54) - - property h2dust: - def __get__(self): - cdef double[:] memview = ( self.rates.h2dust) - return np.asarray(memview) - - property h2dustS: - def __get__(self): - cdef double[:] memview = ( self.rates.h2dustS) - return np.asarray(memview) - - property h2dustC: - def __get__(self): - cdef double[:] memview = ( self.rates.h2dustC) - return np.asarray(memview) - - property grain_growth_rate: - def __get__(self): - cdef double[:] memview = ( self.rates.grain_growth_rate) - - property n_cr_n: - def __get__(self): - cdef double[:] memview = ( self.rates.n_cr_n) - return np.asarray(memview) - - property n_cr_d1: - def __get__(self): - cdef double[:] memview = ( self.rates.n_cr_d1) - return np.asarray(memview) - - property n_cr_d2: - def __get__(self): - cdef double[:] memview = ( self.rates.n_cr_d2) - return np.asarray(memview) - - property ceHI: - def __get__(self): - cdef double[:] memview = ( self.rates.ceHI) - return np.asarray(memview) - - property ceHeI: - def __get__(self): - cdef double[:] memview = ( self.rates.ceHeI) - return np.asarray(memview) - - property ceHeII: - def __get__(self): - cdef double[:] memview = ( self.rates.ceHeII) - return np.asarray(memview) - - property ciHI: - def __get__(self): - cdef double[:] memview = ( self.rates.ciHI) - return np.asarray(memview) - - property ciHeI: - def __get__(self): - cdef double[:] memview = ( self.rates.ciHeI) - return np.asarray(memview) - - property ciHeIS: - def __get__(self): - cdef double[:] memview = ( self.rates.ciHeIS) - return np.asarray(memview) - - property ciHeII: - def __get__(self): - cdef double[:] memview = ( self.rates.ciHeII) - return np.asarray(memview) - - property reHII: - def __get__(self): - cdef double[:] memview = ( self.rates.reHII) - return np.asarray(memview) - - property reHeII1: - def __get__(self): - cdef double[:] memview = ( self.rates.reHeII1) - return np.asarray(memview) - - property reHeII2: - def __get__(self): - cdef double[:] memview = ( self.rates.reHeII2) - return np.asarray(memview) - - property reHeIII: - def __get__(self): - cdef double[:] memview = ( self.rates.reHeIII) - return np.asarray(memview) - - property brem: - def __get__(self): - cdef double[:] memview = ( self.rates.brem) - return np.asarray(memview) - - property comp: - def __get__(self): - return self.rates.comp - def __set__(self, val): - self.rates.comp = val - - property comp_xray: - def __get__(self): - return self.rates.comp_xray - def __set__(self, val): - self.rates.comp_xray = val - - property temp_xray: - def __get__(self): - return self.rates.temp_xray - def __set__(self, val): - self.rates.temp_xray = val - - property piHI: - def __get__(self): - return self.rates.piHI - def __set__(self, val): - self.rates.piHI = val - - property piHeI: - def __get__(self): - return self.rates.piHeI - def __set__(self, val): - self.rates.piHeI = val - - property piHeII: - def __get__(self): - return self.rates.piHeII - def __set__(self, val): - self.rates.piHeII = val - - property crsHI: - def __get__(self): - return self.rates.crsHI - def __set__(self, val): - self.rates.crsHI = val - - property crsHeI: - def __get__(self): - return self.rates.crsHeI - def __set__(self, val): - self.rates.crsHeI = val - - property crsHeII: - def __get__(self): - return self.rates.crsHeII - def __set__(self, val): - self.rates.crsHeII = val - - property hyd01k: - def __get__(self): - cdef double[:] memview = ( self.rates.hyd01k) - return np.asarray(memview) - - property h2k01: - def __get__(self): - cdef double[:] memview = ( self.rates.h2k01) - return np.asarray(memview) - - property vibh: - def __get__(self): - cdef double[:] memview = ( self.rates.vibh) - return np.asarray(memview) - - property roth: - def __get__(self): - cdef double[:] memview = ( self.rates.roth) - return np.asarray(memview) - - property rotl: - def __get__(self): - cdef double[:] memview = ( self.rates.rotl) - return np.asarray(memview) - - property GP99LowDensityLimit: - def __get__(self): - cdef double[:] memview = ( self.rates.GP99LowDensityLimit) - return np.asarray(memview) - - property GP99HighDensityLimit: - def __get__(self): - cdef double[:] memview = ( self.rates.GP99HighDensityLimit) - return np.asarray(memview) - - property GAHI: - def __get__(self): - cdef double[:] memview = ( self.rates.GAHI) - return np.asarray(memview) - - property GAH2: - def __get__(self): - cdef double[:] memview = ( self.rates.GAH2) - return np.asarray(memview) - - property GAHe: - def __get__(self): - cdef double[:] memview = ( self.rates.GAHe) - return np.asarray(memview) - - property GAHp: - def __get__(self): - cdef double[:] memview = ( self.rates.GAHp) - return np.asarray(memview) - - property GAel: - def __get__(self): - cdef double[:] memview = ( self.rates.GAel) - return np.asarray(memview) - - property H2LTE: - def __get__(self): - cdef double[:] memview = ( self.rates.H2LTE) - return np.asarray(memview) - - property HDlte: - def __get__(self): - cdef double[:] memview = ( self.rates.HDlte) - return np.asarray(memview) - - property HDlow: - def __get__(self): - cdef double[:] memview = ( self.rates.HDlow) - return np.asarray(memview) - - property cieco: - def __get__(self): - cdef double[:] memview = ( self.rates.cieco) - return np.asarray(memview) - - property gammah: - def __get__(self): - return self.rates.gammah - def __set__(self, val): - self.rates.gammah = val - - property regr: - def __get__(self): - if not self.dust_chemistry and not self.h2_on_dust: - return 0 - cdef double[:] memview = ( self.rates.regr) - return np.asarray(memview) - - property gamma_isrf: - def __get__(self): - return self.rates.gamma_isrf - def __set__(self, val): - self.rates.gamma_isrf = val - - property gamma_isrf2: - def __get__(self): - return self.rates.gamma_isrf2 - def __set__(self, val): - self.rates.gamma_isrf2 = val - - property gas_grain: - def __get__(self): - if not self.dust_chemistry and not self.h2_on_dust: - return 0 - cdef double[:] memview = ( self.rates.gas_grain) - return np.asarray(memview) - - property gas_grain2: - def __get__(self): - if not self.dust_chemistry and not self.h2_on_dust: - return 0 - cdef double[:] memview = ( self.rates.gas_grain2) - return np.asarray(memview) - - property cieY06: - def __get__(self): - cdef double[:] memview = ( self.rates.cieY06) - return np.asarray(memview) - - property LH2_N: - def __get__(self): - cdef int[:] memview = ( self.rates.LH2_N) - return np.asarray(memview) - - property LH2_Size: - def __get__(self): - return self.rates.LH2_Size - def __set__(self, val): - self.rates.LH2_Size = val - - property LH2_D: - def __get__(self): - cdef double[:] memview = ( self.rates.LH2_D) - return np.asarray(memview) - - property LH2_T: + property k1: def __get__(self): - cdef double[:] memview = ( self.rates.LH2_T) + cdef double[:] memview = ( self.rates.k1) return np.asarray(memview) - property LH2_H: + property k2: def __get__(self): - cdef double[:] memview = ( self.rates.LH2_H) + cdef double[:] memview = ( self.rates.k2) return np.asarray(memview) - property LH2_dD: - def __get__(self): - return self.rates.LH2_dD - def __set__(self, val): - self.rates.LH2_dD = val - - property LH2_dT: - def __get__(self): - return self.rates.LH2_dT - def __set__(self, val): - self.rates.LH2_dT = val - - property LH2_dH: - def __get__(self): - return self.rates.LH2_dH - def __set__(self, val): - self.rates.LH2_dH = val - - property LH2_L: + property k3: def __get__(self): - cdef double[:] memview = ( self.rates.LH2_L) + cdef double[:] memview = ( self.rates.k3) return np.asarray(memview) - property LHD_N: + property k4: def __get__(self): - cdef int[:] memview = ( self.rates.LHD_N) + cdef double[:] memview = ( self.rates.k4) return np.asarray(memview) - property LHD_Size: - def __get__(self): - return self.rates.LHD_Size - def __set__(self, val): - self.rates.LHD_Size = val - - property LHD_D: + property k5: def __get__(self): - cdef double[:] memview = ( self.rates.LHD_D) + cdef double[:] memview = ( self.rates.k5) return np.asarray(memview) - property LHD_T: + property k6: def __get__(self): - cdef double[:] memview = ( self.rates.LHD_T) + cdef double[:] memview = ( self.rates.k6) return np.asarray(memview) - property LHD_H: + property k7: def __get__(self): - cdef double[:] memview = ( self.rates.LHD_H) + cdef double[:] memview = ( self.rates.k7) return np.asarray(memview) - - property LHD_dD: - def __get__(self): - return self.rates.LHD_dD - def __set__(self, val): - self.rates.LHD_dD = val - - property LHD_dT: - def __get__(self): - return self.rates.LHD_dT - def __set__(self, val): - self.rates.LHD_dT = val - - property LHD_dH: - def __get__(self): - return self.rates.LHD_dH - def __set__(self, val): - self.rates.LHD_dH = val - property LHD_L: - def __get__(self): - cdef double[:] memview = ( self.rates.LHD_L) - return np.asarray(memview) - - property LCI_N: - def __get__(self): - cdef int[:] memview = ( self.rates.LCI_N) - return np.asarray(memview) - - property LCI_Size: - def __get__(self): - return self.rates.LCI_Size - def __set__(self, val): - self.rates.LCI_Size = val - - property LCI_D: - def __get__(self): - cdef double[:] memview = ( self.rates.LCI_D) - return np.asarray(memview) - - property LCI_T: + property k8: def __get__(self): - cdef double[:] memview = ( self.rates.LCI_T) + cdef double[:] memview = ( self.rates.k8) return np.asarray(memview) - property LCI_H: + property k9: def __get__(self): - cdef double[:] memview = ( self.rates.LCI_H) + cdef double[:] memview = ( self.rates.k9) return np.asarray(memview) - property LCI_dD: - def __get__(self): - return self.rates.LCI_dD - def __set__(self, val): - self.rates.LCI_dD = val - - property LCI_dT: - def __get__(self): - return self.rates.LCI_dT - def __set__(self, val): - self.rates.LCI_dT = val - - property LCI_dH: - def __get__(self): - return self.rates.LCI_dH - def __set__(self, val): - self.rates.LCI_dH = val - - property LCI_L: + property k10: def __get__(self): - cdef double[:] memview = ( self.rates.LCI_L) + cdef double[:] memview = ( self.rates.k10) return np.asarray(memview) - property LCII_N: + property k11: def __get__(self): - cdef int[:] memview = ( self.rates.LCII_N) + cdef double[:] memview = ( self.rates.k11) return np.asarray(memview) - property LCII_Size: + property k12: def __get__(self): - return self.rates.LCII_Size - def __set__(self, val): - self.rates.LCII_Size = val + cdef double[:] memview = ( self.rates.k12) + return np.asarray(memview) - property LCII_D: + property k13: def __get__(self): - cdef double[:] memview = ( self.rates.LCII_D) + cdef double[:] memview = ( self.rates.k13) return np.asarray(memview) - property LCII_T: + property k14: def __get__(self): - cdef double[:] memview = ( self.rates.LCII_T) + cdef double[:] memview = ( self.rates.k14) return np.asarray(memview) - property LCII_H: + property k15: def __get__(self): - cdef double[:] memview = ( self.rates.LCII_H) + cdef double[:] memview = ( self.rates.k15) return np.asarray(memview) - property LCII_dD: + property k16: def __get__(self): - return self.rates.LCII_dD - def __set__(self, val): - self.rates.LCII_dD = val + cdef double[:] memview = ( self.rates.k16) + return np.asarray(memview) - property LCII_dT: + property k17: def __get__(self): - return self.rates.LCII_dT - def __set__(self, val): - self.rates.LCII_dT = val + cdef double[:] memview = ( self.rates.k17) + return np.asarray(memview) - property LCII_dH: + property k18: def __get__(self): - return self.rates.LCII_dH - def __set__(self, val): - self.rates.LCII_dH = val + cdef double[:] memview = ( self.rates.k18) + return np.asarray(memview) - property LCII_L: + property k19: def __get__(self): - cdef double[:] memview = ( self.rates.LCII_L) + cdef double[:] memview = ( self.rates.k19) return np.asarray(memview) - property LOI_N: + property k20: def __get__(self): - cdef int[:] memview = ( self.rates.LOI_N) + cdef double[:] memview = ( self.rates.k20) return np.asarray(memview) - property LOI_Size: - def __get__(self): - return self.rates.LOI_Size - def __set__(self, val): - self.rates.LOI_Size = val - - property LOI_D: + property k21: def __get__(self): - cdef double[:] memview = ( self.rates.LOI_D) + cdef double[:] memview = ( self.rates.k21) return np.asarray(memview) - property LOI_T: + property k22: def __get__(self): - cdef double[:] memview = ( self.rates.LOI_T) + cdef double[:] memview = ( self.rates.k22) return np.asarray(memview) - property LOI_H: + property k23: def __get__(self): - cdef double[:] memview = ( self.rates.LOI_H) + cdef double[:] memview = ( self.rates.k23) return np.asarray(memview) - - property LOI_dD: + + property k13dd: def __get__(self): - return self.rates.LOI_dD - def __set__(self, val): - self.rates.LOI_dD = val + cdef double[:] memview = ( self.rates.k13dd) + return np.asarray(memview) - property LOI_dT: + property k24: def __get__(self): - return self.rates.LOI_dT + return self.rates.k24 def __set__(self, val): - self.rates.LOI_dT = val + self.rates.k24 = val - property LOI_dH: + property k25: def __get__(self): - return self.rates.LOI_dH + return self.rates.k25 def __set__(self, val): - self.rates.LOI_dH = val - - property LOI_L: - def __get__(self): - cdef double[:] memview = ( self.rates.LOI_L) - return np.asarray(memview) - - property LCO_N: - def __get__(self): - cdef int[:] memview = ( self.rates.LCO_N) - return np.asarray(memview) + self.rates.k25 = val - property LCO_Size: + property k26: def __get__(self): - return self.rates.LCO_Size + return self.rates.k26 def __set__(self, val): - self.rates.LCO_Size = val - - property LCO_D: - def __get__(self): - cdef double[:] memview = ( self.rates.LCO_D) - return np.asarray(memview) + self.rates.k26 = val - property LCO_T: + property k27: def __get__(self): - cdef double[:] memview = ( self.rates.LCO_T) - return np.asarray(memview) + return self.rates.k27 + def __set__(self, val): + self.rates.k27 = val - property LCO_H: + property k28: def __get__(self): - cdef double[:] memview = ( self.rates.LCO_H) - return np.asarray(memview) + return self.rates.k28 + def __set__(self, val): + self.rates.k28 = val - property LCO_dD: + property k29: def __get__(self): - return self.rates.LCO_dD + return self.rates.k29 def __set__(self, val): - self.rates.LCO_dD = val + self.rates.k29 = val - property LCO_dT: + property k30: def __get__(self): - return self.rates.LCO_dT + return self.rates.k30 def __set__(self, val): - self.rates.LCO_dT = val + self.rates.k30 = val - property LCO_dH: + property k31: def __get__(self): - return self.rates.LCO_dH + return self.rates.k31 def __set__(self, val): - self.rates.LCO_dH = val + self.rates.k31 = val - property LCO_L: + property k50: def __get__(self): - cdef double[:] memview = ( self.rates.LCO_L) + cdef double[:] memview = ( self.rates.k50) return np.asarray(memview) - property LOH_N: + property k51: def __get__(self): - cdef int[:] memview = ( self.rates.LOH_N) + cdef double[:] memview = ( self.rates.k51) return np.asarray(memview) - property LOH_Size: + property k52: def __get__(self): - return self.rates.LOH_Size - def __set__(self, val): - self.rates.LOH_Size = val + cdef double[:] memview = ( self.rates.k52) + return np.asarray(memview) - property LOH_D: + property k53: def __get__(self): - cdef double[:] memview = ( self.rates.LOH_D) + cdef double[:] memview = ( self.rates.k53) return np.asarray(memview) - property LOH_T: + property k54: def __get__(self): - cdef double[:] memview = ( self.rates.LOH_T) + cdef double[:] memview = ( self.rates.k54) return np.asarray(memview) - property LOH_H: + property k55: def __get__(self): - cdef double[:] memview = ( self.rates.LOH_H) + cdef double[:] memview = ( self.rates.k55) return np.asarray(memview) - - property LOH_dD: + + property k56: def __get__(self): - return self.rates.LOH_dD - def __set__(self, val): - self.rates.LOH_dD = val + cdef double[:] memview = ( self.rates.k56) + return np.asarray(memview) + + property k57: + def __get__(self): + cdef double[:] memview = ( self.rates.k57) + return np.asarray(memview) - property LOH_dT: + property k58: def __get__(self): - return self.rates.LOH_dT - def __set__(self, val): - self.rates.LOH_dT = val + cdef double[:] memview = ( self.rates.k58) + return np.asarray(memview) - property LOH_dH: + property h2dust: def __get__(self): - return self.rates.LOH_dH - def __set__(self, val): - self.rates.LOH_dH = val + cdef double[:] memview = ( self.rates.h2dust) + return np.asarray(memview) - property LOH_L: + property n_cr_n: def __get__(self): - cdef double[:] memview = ( self.rates.LOH_L) + cdef double[:] memview = ( self.rates.n_cr_n) return np.asarray(memview) - property LH2O_N: + property n_cr_d1: def __get__(self): - cdef int[:] memview = ( self.rates.LH2O_N) + cdef double[:] memview = ( self.rates.n_cr_d1) return np.asarray(memview) - property LH2O_Size: + property n_cr_d2: def __get__(self): - return self.rates.LH2O_Size - def __set__(self, val): - self.rates.LH2O_Size = val + cdef double[:] memview = ( self.rates.n_cr_d2) + return np.asarray(memview) - property LH2O_D: + property ceHI: def __get__(self): - cdef double[:] memview = ( self.rates.LH2O_D) + cdef double[:] memview = ( self.rates.ceHI) return np.asarray(memview) - property LH2O_T: + property ceHeI: def __get__(self): - cdef double[:] memview = ( self.rates.LH2O_T) + cdef double[:] memview = ( self.rates.ceHeI) return np.asarray(memview) - property LH2O_H: + property ceHeII: def __get__(self): - cdef double[:] memview = ( self.rates.LH2O_H) + cdef double[:] memview = ( self.rates.ceHeII) return np.asarray(memview) - property LH2O_dD: + property ciHI: def __get__(self): - return self.rates.LH2O_dD - def __set__(self, val): - self.rates.LH2O_dD = val + cdef double[:] memview = ( self.rates.ciHI) + return np.asarray(memview) - property LH2O_dT: + property ciHeI: def __get__(self): - return self.rates.LH2O_dT - def __set__(self, val): - self.rates.LH2O_dT = val + cdef double[:] memview = ( self.rates.ciHeI) + return np.asarray(memview) - property LH2O_dH: + property ciHeIS: def __get__(self): - return self.rates.LH2O_dH - def __set__(self, val): - self.rates.LH2O_dH = val + cdef double[:] memview = ( self.rates.ciHeIS) + return np.asarray(memview) + + property ciHeII: + def __get__(self): + cdef double[:] memview = ( self.rates.ciHeII) + return np.asarray(memview) - property LH2O_L: + property reHII: def __get__(self): - cdef double[:] memview = ( self.rates.LH2O_L) + cdef double[:] memview = ( self.rates.reHII) return np.asarray(memview) - property alphap_N: + property reHeII1: def __get__(self): - cdef int[:] memview = ( self.rates.alphap_N) + cdef double[:] memview = ( self.rates.reHeII1) return np.asarray(memview) - property alphap_Size: + property reHeII2: def __get__(self): - return self.rates.alphap_Size - def __set__(self, val): - self.rates.alphap_Size = val + cdef double[:] memview = ( self.rates.reHeII2) + return np.asarray(memview) - property alphap_D: + property reHeIII: def __get__(self): - cdef double[:] memview = ( self.rates.alphap_D) + cdef double[:] memview = ( self.rates.reHeIII) return np.asarray(memview) - property alphap_T: + property brem: def __get__(self): - cdef double[:] memview = ( self.rates.alphap_T) + cdef double[:] memview = ( self.rates.brem) return np.asarray(memview) - property alphap_dD: + property comp: def __get__(self): - return self.rates.alphap_dD + return self.rates.comp def __set__(self, val): - self.rates.alphap_dD = val + self.rates.comp = val - property alphap_dT: + property comp_xray: def __get__(self): - return self.rates.alphap_dT + return self.rates.comp_xray def __set__(self, val): - self.rates.alphap_dT = val - - property alphap_Data: + self.rates.comp_xray = val + + property temp_xray: def __get__(self): - cdef double[:] memview = ( self.rates.alphap_Data) - return np.asarray(memview) + return self.rates.temp_xray + def __set__(self, val): + self.rates.temp_xray = val - property grain_N: + property piHI: def __get__(self): - cdef int[:] memview = ( self.rates.grain_N) - return np.asarray(memview) + return self.rates.piHI + def __set__(self, val): + self.rates.piHI = val - property grain_Size: + property piHeI: def __get__(self): - return self.rates.grain_Size + return self.rates.piHeI def __set__(self, val): - self.rates.grain_Size = val + self.rates.piHeI = val - property grain_D: + property piHeII: def __get__(self): - cdef double[:] memview = ( self.rates.grain_D) - return np.asarray(memview) + return self.rates.piHeII + def __set__(self, val): + self.rates.piHeII = val - property grain_T: + property crsHI: def __get__(self): - cdef double[:] memview = ( self.rates.grain_T) - return np.asarray(memview) + return self.rates.crsHI + def __set__(self, val): + self.rates.crsHI = val - property grain_dD: + property crsHeI: def __get__(self): - return self.rates.grain_dD + return self.rates.crsHeI def __set__(self, val): - self.rates.grain_dD = val + self.rates.crsHeI = val - property grain_dT: + property crsHeII: def __get__(self): - return self.rates.grain_dT + return self.rates.crsHeII def __set__(self, val): - self.rates.grain_dT = val + self.rates.crsHeII = val - property Hgrain: + property hyd01k: def __get__(self): - cdef double[:] memview = ( self.rates.Hgrain) + cdef double[:] memview = ( self.rates.hyd01k) return np.asarray(memview) - property Tgrain: + property h2k01: def __get__(self): - cdef double[:] memview = ( self.rates.Tgrain) + cdef double[:] memview = ( self.rates.h2k01) return np.asarray(memview) - - property Ograin: + + property vibh: def __get__(self): - cdef double[:] memview = ( self.rates.Ograin) + cdef double[:] memview = ( self.rates.vibh) return np.asarray(memview) - property Lgrain: + property roth: def __get__(self): - cdef double[:] memview = ( self.rates.Lgrain) + cdef double[:] memview = ( self.rates.roth) return np.asarray(memview) - property gr_N: + property rotl: def __get__(self): - cdef int[:] memview = ( self.rates.gr_N) + cdef double[:] memview = ( self.rates.rotl) return np.asarray(memview) - - property gr_Size: - def __get__(self): - return self.rates.gr_Size - def __set__(self, val): - self.rates.gr_Size = val - - property gr_dT: + + property GP99LowDensityLimit: def __get__(self): - return self.rates.gr_dT - def __set__(self, val): - self.rates.gr_dT = val + cdef double[:] memview = ( self.rates.GP99LowDensityLimit) + return np.asarray(memview) - property gr_Td: + property GP99HighDensityLimit: def __get__(self): - cdef double[:] memview = ( self.rates.gr_Td) + cdef double[:] memview = ( self.rates.GP99HighDensityLimit) return np.asarray(memview) - property SN0_kpSiM: + property GAHI: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpSiM) + cdef double[:] memview = ( self.rates.GAHI) return np.asarray(memview) - - property SN0_kpFeM: + + property GAH2: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpFeM) + cdef double[:] memview = ( self.rates.GAH2) return np.asarray(memview) - property SN0_kpMg2SiO4: + property GAHe: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpMg2SiO4) + cdef double[:] memview = ( self.rates.GAHe) return np.asarray(memview) - property SN0_kpMgSiO3: + property GAHp: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpMgSiO3) + cdef double[:] memview = ( self.rates.GAHp) return np.asarray(memview) - property SN0_kpFe3O4: + property GAel: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpFe3O4) + cdef double[:] memview = ( self.rates.GAel) return np.asarray(memview) - property SN0_kpAC: + property H2LTE: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpAC) + cdef double[:] memview = ( self.rates.H2LTE) return np.asarray(memview) - - property SN0_kpSiO2D: + + property HDlte: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpSiO2D) + cdef double[:] memview = ( self.rates.HDlte) return np.asarray(memview) - property SN0_kpMgO: + property HDlow: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpMgO) + cdef double[:] memview = ( self.rates.HDlow) return np.asarray(memview) - property SN0_kpFeS: + property cieco: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpFeS) + cdef double[:] memview = ( self.rates.cieco) return np.asarray(memview) - property SN0_kpAl2O3: + property gammah: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpAl2O3) - return np.asarray(memview) + return self.rates.gammah + def __set__(self, val): + self.rates.gammah = val - property SN0_kpreforg: + property regr: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpreforg) + if not self.dust_chemistry and not self.h2_on_dust: + return 0 + cdef double[:] memview = ( self.rates.regr) return np.asarray(memview) - property SN0_kpvolorg: + property gamma_isrf: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpvolorg) - return np.asarray(memview) + return self.rates.gamma_isrf + def __set__(self, val): + self.rates.gamma_isrf = val - property SN0_kpH2Oice: + property gas_grain: def __get__(self): - cdef double[:] memview = ( self.rates.SN0_kpH2Oice) + if not self.dust_chemistry and not self.h2_on_dust: + return 0 + cdef double[:] memview = ( self.rates.gas_grain) return np.asarray(memview) property comoving_coordinates: From 220462e49591cb1a306891d0c04aaac082989404 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 8 Jun 2023 14:59:42 +0100 Subject: [PATCH 038/151] Add metal_chemistry parameter with default value. --- src/clib/grackle_chemistry_data_fields.def | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 3f1a9912..f5ee4415 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -46,6 +46,10 @@ ENTRY(dust_chemistry, INT, 0) 0) off, 1) on */ ENTRY(metal_cooling, INT, FALSE) +/* enable metal chemistry + 0) off, 1) on */ +ENTRY(metal_chemistry, INT, FALSE) + /* add heating from UV background model 0) off, 1) on */ ENTRY(UVbackground, INT, 0) From 016ffad37ec5b8443d9256c2f62e90f87da7be00 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 8 Jun 2023 15:01:02 +0100 Subject: [PATCH 039/151] Add new primordial chemistry and metal chemistry fields to python wrapper. --- src/python/pygrackle/grackle_defs.pxd | 22 ++++++++++++++++++++++ src/python/pygrackle/grackle_wrapper.pyx | 22 ++++++++++++++++++++++ 2 files changed, 44 insertions(+) diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index f4c43c03..2aa4dea5 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -150,6 +150,28 @@ cdef extern from "grackle_types.h": gr_float *DI_density; gr_float *DII_density; gr_float *HDI_density; + gr_float *DM_density; + gr_float *HDII_density; + gr_float *HeHII_density; + gr_float *CI_density; + gr_float *CII_density; + gr_float *CO_density; + gr_float *CO2_density; + gr_float *OI_density; + gr_float *OH_density; + gr_float *H2O_density; + gr_float *O2_density; + gr_float *SiI_density; + gr_float *SiOI_density; + gr_float *SiO2I_density; + gr_float *CH_density; + gr_float *CH2_density; + gr_float *COII_density; + gr_float *OII_density; + gr_float *OHII_density; + gr_float *H2OII_density; + gr_float *H3OII_density; + gr_float *O2II_density; gr_float *e_density; gr_float *metal_density; gr_float *dust_density; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index be2089ff..ae515210 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -718,6 +718,28 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.DI_density = get_field(fc, "DI") my_fields.DII_density = get_field(fc, "DII") my_fields.HDI_density = get_field(fc, "HDI") + my_fields.DM_density = get_field(fc, "DM") + my_fields.HDII_density = get_field(fc, "HDII") + my_fields.HeHII_density = get_field(fc, "HeHII") + my_fields.CI_density = get_field(fc, "CI") + my_fields.CII_density = get_field(fc, "CII") + my_fields.CO_density = get_field(fc, "CO") + my_fields.CO2_density = get_field(fc, "CO2") + my_fields.OI_density = get_field(fc, "OI") + my_fields.OH_density = get_field(fc, "OH") + my_fields.H2O_density = get_field(fc, "H2O") + my_fields.O2_density = get_field(fc, "O2") + my_fields.SiI_density = get_field(fc, "SiI") + my_fields.SiOI_density = get_field(fc, "SiOI") + my_fields.SiO2I_density = get_field(fc, "SiO2I") + my_fields.CH_density = get_field(fc, "CH") + my_fields.CH2_density = get_field(fc, "CH2") + my_fields.COII_density = get_field(fc, "COII") + my_fields.OII_density = get_field(fc, "OII") + my_fields.OHII_density = get_field(fc, "OHII") + my_fields.H2OII_density = get_field(fc, "H2OII") + my_fields.H3OII_density = get_field(fc, "H3OII") + my_fields.O2II_density = get_field(fc, "O2II") my_fields.e_density = get_field(fc, "de") my_fields.metal_density = get_field(fc, "metal") my_fields.dust_density = get_field(fc, "dust") From 369fde91caef232efb3da5606bea564874208179 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 8 Jun 2023 15:02:17 +0100 Subject: [PATCH 040/151] Add metal chemistry fields to fluid container --- src/python/pygrackle/fluid_container.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index 7e80fcd9..bf014bba 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -34,6 +34,7 @@ "gamma", "cooling_time", "mu", "nH", "mean_molecular_weight"] +# set by the primordial_chemistry parameter _fluid_names = {} _fluid_names[0] = _base_fluids _fluid_names[1] = _fluid_names[0] + \ @@ -45,6 +46,14 @@ _fluid_names[4] = _fluid_names[3] + \ ["DM", "HDII", "HeHII"] +# set by the metal_chemistry_parameter +_metal_fluid_names = {} +_metal_fluid_names[0] = [] +_metal_fluid_names[1] = \ + ["CI", "CII", "CO", "CO2", "OI", "OH", "H2O", "O2", + "SiI", "SiOI", "SiO2I", "CH", "CH2", "COII", + "OII", "OHII", "H2OII", "H3OII", "O2II"] + _rad_trans_names = ['RT_heating_rate', 'RT_HI_ionization_rate', 'RT_HeI_ionization_rate', 'RT_HeII_ionization_rate', 'RT_H2_dissociation_rate'] @@ -61,6 +70,7 @@ def __init__(self, chemistry_data, n_vals, dtype="float64", self.chemistry_data = chemistry_data self.n_vals = n_vals for fluid in _fluid_names[self.chemistry_data.primordial_chemistry] + \ + _metal_fluid_names[self.chemistry_data.metal_chemistry] + \ _extra_fields.get(self.chemistry_data.primordial_chemistry, []) + \ _nd_fields: self._setup_fluid(fluid) From e95fb8978bc97909e9a547fc09d5ebbad668e678 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 8 Jun 2023 15:02:40 +0100 Subject: [PATCH 041/151] Add new primordial chemistry fields to free fall example. --- src/python/examples/freefall.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/python/examples/freefall.py b/src/python/examples/freefall.py index 7806fe34..42452f64 100644 --- a/src/python/examples/freefall.py +++ b/src/python/examples/freefall.py @@ -36,7 +36,7 @@ my_chemistry = chemistry_data() my_chemistry.use_grackle = 1 my_chemistry.with_radiative_cooling = 1 - my_chemistry.primordial_chemistry = 3 + my_chemistry.primordial_chemistry = 4 my_chemistry.UVbackground = 0 my_chemistry.self_shielding_method = 0 my_chemistry.H2_self_shielding = 0 @@ -93,6 +93,10 @@ fc["DI"][:] = 2.0 * 3.4e-5 * fc["density"] fc["DII"][:] = tiny_number * fc["density"] fc["HDI"][:] = tiny_number * fc["density"] + if my_chemistry.primordial_chemistry > 3: + fc["DM"][:] = tiny_number * fc["density"] + fc["HDII"][:] = tiny_number * fc["density"] + fc["HeHII"][:] = tiny_number * fc["density"] if my_chemistry.metal_cooling == 1: fc["metal"][:] = metallicity * fc["density"] * \ my_chemistry.SolarMetalFractionByMass From ac4666a638f6bf9e0ebf984ff79b6c8d18a080d4 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 1 Mar 2024 11:42:24 +0000 Subject: [PATCH 042/151] Stop tracking auto generated file. --- src/clib/auto_get_version.c | 20 -------------------- 1 file changed, 20 deletions(-) delete mode 100644 src/clib/auto_get_version.c diff --git a/src/clib/auto_get_version.c b/src/clib/auto_get_version.c deleted file mode 100644 index 6e1a7498..00000000 --- a/src/clib/auto_get_version.c +++ /dev/null @@ -1,20 +0,0 @@ -#include -#include "grackle_types.h" - -// the following macros are auto-generated: -#define AUTO_VERSION "3.2.dev2" -#define AUTO_BRANCH "genchiaki_merge2" -#define AUTO_REVISION "a1e7588861efa49dc75e461be9f0e1a30b26af37" - -// test that ensures that all macros were correctly defined: -#if !(defined(AUTO_VERSION) && defined(AUTO_BRANCH) && defined(AUTO_REVISION)) -#error "Something went wrong while auto-generating macros" -#endif - -grackle_version get_grackle_version(void) { - grackle_version out; - out.version = AUTO_VERSION; - out.branch = AUTO_BRANCH; - out.revision = AUTO_REVISION; - return out; -} From 05803f37b14f70747af3ce8d771c19b216404530 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 1 Mar 2024 11:59:05 +0000 Subject: [PATCH 043/151] Remove machine make files. --- src/clib/Make.mach.ATERUI | 88 --------------------- src/clib/Make.mach.cfca-an | 85 -------------------- src/clib/Make.mach.hive-gcc | 88 --------------------- src/clib/Make.mach.hive-intel | 88 --------------------- src/clib/Make.mach.kiken | 100 ------------------------ src/clib/Make.mach.sdsc-comet | 93 ---------------------- src/clib/Make.mach.tacc-frontera-intel | 98 ----------------------- src/clib/Make.mach.tacc-stampede2-intel | 98 ----------------------- src/clib/Make.mach.win10 | 87 --------------------- 9 files changed, 825 deletions(-) delete mode 100644 src/clib/Make.mach.ATERUI delete mode 100644 src/clib/Make.mach.cfca-an delete mode 100644 src/clib/Make.mach.hive-gcc delete mode 100644 src/clib/Make.mach.hive-intel delete mode 100644 src/clib/Make.mach.kiken delete mode 100644 src/clib/Make.mach.sdsc-comet delete mode 100644 src/clib/Make.mach.tacc-frontera-intel delete mode 100644 src/clib/Make.mach.tacc-stampede2-intel delete mode 100644 src/clib/Make.mach.win10 diff --git a/src/clib/Make.mach.ATERUI b/src/clib/Make.mach.ATERUI deleted file mode 100644 index 122bbec3..00000000 --- a/src/clib/Make.mach.ATERUI +++ /dev/null @@ -1,88 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.linux-gnu -# -# DESCRIPTION: Makefile settings for a machine running Ubuntu -# -# AUTHOR: Rick Wagner (rick@ucsd.edu) -# -# DATE: 2008-09-16 -# -# This configuration assumes that build-essentials, gfortran, -# OpenMPI and HDF5 have been installed using apt-get. -# -#======================================================================= - -MACH_TEXT = CfCA aterui with cray compilers. \ - Do this: module load cray-hdf5 -MACH_VALID = 1 -MACH_FILE = Make.mach.ATERUI - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = $(HDF5_DIR) - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CC_NOMPI = cc # C compiler -MACH_CXX_NOMPI = CC # C++ compiler -MACH_FC_NOMPI = ftn # Fortran 77 -MACH_F90_NOMPI = ftn # Fortran 90 -MACH_LD_NOMPI = cc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -MACH_DEFINES = -DLINUX -DH5_USE_16_API -std=c11 -h fp3 -Wno-unknown-pragmas - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_OMPFLAGS = #-fopenmp -MACH_CPPFLAGS = -P -traditional -MACH_CFLAGS = -MACH_CXXFLAGS = -MACH_FFLAGS = -MACH_F90FLAGS = -MACH_LDFLAGS = - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = -Wall -g -MACH_OPT_DEBUG = -g -MACH_OPT_HIGH = -O2 -MACH_OPT_AGGRESSIVE = -O3 -g - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes - -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries -LOCAL_LIBS_MACH = - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -MACH_INSTALL_PREFIX = /work/nakazatoyr/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.cfca-an b/src/clib/Make.mach.cfca-an deleted file mode 100644 index e5573f9a..00000000 --- a/src/clib/Make.mach.cfca-an +++ /dev/null @@ -1,85 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.linux-gnu -# -# DESCRIPTION: Makefile settings for a machine running Ubuntu -# -# AUTHOR: Rick Wagner (rick@ucsd.edu) -# -# DATE: 2008-09-16 -# -# This configuration assumes that build-essentials, gfortran, -# OpenMPI and HDF5 have been installed using apt-get. -# -#======================================================================= - -MACH_TEXT = Use apt-get to install libhdf5-serial-dev gfortran -MACH_VALID = 1 -MACH_FILE = Make.mach.linux-gnu - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CC_NOMPI = gcc # C compiler -MACH_CXX_NOMPI = g++ # C++ compiler -MACH_FC_NOMPI = gfortran # Fortran 77 -MACH_F90_NOMPI = gfortran # Fortran 90 -MACH_LD_NOMPI = gcc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC -std=c11 -Wno-unknown-pragmas - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_OMPFLAGS = #-fopenmp -MACH_CPPFLAGS = -P -traditional -MACH_CFLAGS = -MACH_CXXFLAGS = -MACH_FFLAGS = -fno-second-underscore -ffixed-line-length-132 -MACH_F90FLAGS = -fno-second-underscore -MACH_LDFLAGS = - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = -Wall -g -MACH_OPT_DEBUG = -g -MACH_OPT_HIGH = -O2 -MACH_OPT_AGGRESSIVE = -O3 -g - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes - -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries -LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.hive-gcc b/src/clib/Make.mach.hive-gcc deleted file mode 100644 index 043caa39..00000000 --- a/src/clib/Make.mach.hive-gcc +++ /dev/null @@ -1,88 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.linux-gnu -# -# DESCRIPTION: Makefile settings for a machine running Ubuntu 8.04 -# -# AUTHOR: Rick Wagner (rick@ucsd.edu) -# -# DATE: 2008-09-16 -# -# This configuration assumes that build-essentials, gfortran, -# OpenMPI and HDF5 have been installed using apt-get. -# -#======================================================================= - -MACH_TEXT = Georgia Tech HIVE (GNU) -MACH_VALID = 1 -MACH_FILE = Make.mach.hive-gcc - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = $(HOME)/usr/local/ -#LOCAL_HDF5_INSTALL = /storage/home/hhive1/jw254/local/ -#LOCAL_HDF5_INSTALL = /usr/local/pacerepov1/hdf5/1.8.19/mvapich2-2.1/intel-15.0 - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CC_NOMPI = gcc # C compiler -MACH_CXX_NOMPI = g++ # C++ compiler -MACH_FC_NOMPI = gfortran # Fortran 77 -MACH_F90_NOMPI = gfortran # Fortran 90 -MACH_LD_NOMPI = gcc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_CPPFLAGS = -P -traditional -MACH_CFLAGS = -MACH_CXXFLAGS = -MACH_FFLAGS = -fno-second-underscore -ffixed-line-length-132 -MACH_F90FLAGS = -fno-second-underscore -MACH_LDFLAGS = - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = -Wall -g -MACH_OPT_DEBUG = -g -MACH_OPT_HIGH = -O2 -MACH_OPT_AGGRESSIVE = -O3 -g - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes - -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries -LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.hive-intel b/src/clib/Make.mach.hive-intel deleted file mode 100644 index 2c4d0d3a..00000000 --- a/src/clib/Make.mach.hive-intel +++ /dev/null @@ -1,88 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.linux-gnu -# -# DESCRIPTION: Makefile settings for a machine running Ubuntu 8.04 -# -# AUTHOR: Rick Wagner (rick@ucsd.edu) -# -# DATE: 2008-09-16 -# -# This configuration assumes that build-essentials, gfortran, -# OpenMPI and HDF5 have been installed using apt-get. -# -#======================================================================= - -MACH_TEXT = Georgia Tech HIVE (INTEL) -MACH_VALID = 1 -MACH_FILE = Make.mach.hive-intel - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = $(HOME)/usr/local/ -#LOCAL_HDF5_INSTALL = /storage/home/hhive1/jw254/local/ -#LOCAL_HDF5_INSTALL = /usr/local/pacerepov1/hdf5/1.8.19/mvapich2-2.1/intel-15.0 - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CC_NOMPI = mpiicc # C compiler -MACH_CXX_NOMPI = mpiicpc # C++ compiler -MACH_FC_NOMPI = mpiifort # Fortran 77 -MACH_F90_NOMPI = mpiifort # Fortran 90 -MACH_LD_NOMPI = mpiicc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_CPPFLAGS = -P -traditional -MACH_CFLAGS = -MACH_CXXFLAGS = -MACH_FFLAGS = -132 -MACH_F90FLAGS = -MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = -Wall -g -MACH_OPT_DEBUG = -g -MACH_OPT_HIGH = -O2 -MACH_OPT_AGGRESSIVE = -O3 -g - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes - -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries -LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.kiken b/src/clib/Make.mach.kiken deleted file mode 100644 index 89295be4..00000000 --- a/src/clib/Make.mach.kiken +++ /dev/null @@ -1,100 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.kiken -# -# DESCRIPTION: Makefile settings for a machine running in BlueWater -# -# AUTHOR: Junwhan Choi -# -# DATE: 2014-07-26 -# -# This configuration using Cray compiler and BW HDF5 -# Note: BW requires static library. Also need to set "make shared-no" -#======================================================================= - -MACH_TEXT = YITP -MACH_VALID = 1 -MACH_FILE = Make.mach.kiken - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_PACKAGES = /home/uchu/gen.chiaki/usr/local/ -LOCAL_HDF5_INSTALL = /home/uchu/gen.chiaki/usr/local/ - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CC_NOMPI = icc # C compiler -MACH_CXX_NOMPI = icpc # C++ compiler -MACH_FC_NOMPI = ifort # Fortran 77 -MACH_F90_NOMPI = ifort # Fortran 90 -MACH_LD_NOMPI = icc # Linker - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_CPPFLAGS = -P -traditional -MACH_CFLAGS = -MACH_CXXFLAGS = -MACH_FFLAGS = -MACH_F90FLAGS = -MACH_LDFLAGS = - -#----------------------------------------------------------------------- -# Precision-related flags -#----------------------------------------------------------------------- - -MACH_FFLAGS_INTEGER_32 = -MACH_FFLAGS_INTEGER_64 = -s integer64 -MACH_FFLAGS_REAL_32 = -s real32 -s default64 -MACH_FFLAGS_REAL_64 = -s real64 -s default64 - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = -Wall -g -MACH_OPT_DEBUG = -g -MACH_OPT_HIGH = -O2 -MACH_OPT_AGGRESSIVE = -O3 -g - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes -#LOCAL_INCLUDES_HDF5 = -I$(HDF5_INCLUDE_OPTS) - -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries -#LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries -#LOCAL_LIBS_HDF5 = -lhdf5 -LOCAL_LIBS_MACH = - - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -#MACH_INSTALL_PREFIX = $(HOME)/local -MACH_INSTALL_PREFIX = $(LOCAL_PACKAGES) -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = - -MACH_LIBTOOL = /usr/bin/libtool diff --git a/src/clib/Make.mach.sdsc-comet b/src/clib/Make.mach.sdsc-comet deleted file mode 100644 index cef23465..00000000 --- a/src/clib/Make.mach.sdsc-comet +++ /dev/null @@ -1,93 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.tacc-stampede-intel -# -# DESCRIPTION: TACC Stampede Makefile -# Written by Cameron Hummels, Jan 14 -# Edited by Gabriel Altay, Sept 14 -# -#======================================================================= - -MACH_TEXT = Comet -MACH_VALID = 0 -MACH_FILE = Make.mach.sdsc-comet - -# Make sure to have the intel module loaded: -# $ module load intel - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = /opt/hdf5/1.10.3/intel/mvapich2_ib -LOCAL_FC_INSTALL = /opt/intel/composer_xe_2013_sp1.2.144/compiler - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CPP = /usr/bin/cpp # C preprocessor command - -# Compilers -MACH_CC_NOMPI = mpicc # C compiler -MACH_CXX_NOMPI = mpicxx # C++ compiler -MACH_FC_NOMPI = ifort # Fortran 77 -MACH_F90_NOMPI = ifort # Fortran 90 -MACH_LD_NOMPI = mpicc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -# Note: When compiling against HDF5 version 1.8 or greater, you need to -# compile HDF5 with --with-default-api-version=v16, or specify with -# -DH5_USE_16_API. - -MACH_DEFINES = -DLINUX -DH5_USE_16_API - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_CPPFLAGS = -P -traditional # C preprocessor flags -MACH_CFLAGS = -mp1 -prec_div -fp_port -align # C compiler flags -MACH_CXXFLAGS = -mp1 -prec_div -fp_port -align # C++ compiler flags -MACH_FFLAGS = # Fortran 77 compiler flags -MACH_F90FLAGS = -mp1 -prec_div -fp_port -align -save -zero # Fortran 90 compiler flags -MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl # Linker flags - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = # Flags for verbose compiler warnings -MACH_OPT_DEBUG = -g -O0 # Flags for debugging -MACH_OPT_HIGH = -O2 # Flags for high conservative optimization -MACH_OPT_AGGRESSIVE = -O3 -Mfptrap -Mflushz -fastsse -Mdaz -Mnontemporal -Mnofprelaxed -Mvect=altcode,assoc,prefetch -Kieee # Flags for aggressive optimization - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries -LOCAL_LIBS_MACH = -L$(LOCAL_FC_INSTALL) -lm -lifcore -lifport # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -# if $(HOME)/local does not exist, mkdir before `make install` - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.tacc-frontera-intel b/src/clib/Make.mach.tacc-frontera-intel deleted file mode 100644 index b1d39114..00000000 --- a/src/clib/Make.mach.tacc-frontera-intel +++ /dev/null @@ -1,98 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.tacc-stampede-intel -# -# DESCRIPTION: TACC Stampede Makefile -# Written by Cameron Hummels, Jan 14 -# Edited by Gabriel Altay, Sept 14 -# -#======================================================================= - -MACH_TEXT = Frontera -MACH_VALID = 0 -MACH_FILE = Make.mach.tacc-frontera-intel - -# Make sure to have the intel module loaded: -# $ module load intel - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = $(TACC_HDF5_DIR) -LOCAL_FC_INSTALL = $(TACC_INTEL_LIB) - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CPP = /usr/bin/cpp # C preprocessor command - -# Compilers -MACH_CC_NOMPI = icc # C compiler -MACH_CXX_NOMPI = icpc # C++ compiler -MACH_FC_NOMPI = ifort # Fortran 77 -MACH_F90_NOMPI = ifort # Fortran 90 -MACH_LD_NOMPI = icpc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -# Note: When compiling against HDF5 version 1.8 or greater, you need to -# compile HDF5 with --with-default-api-version=v16, or specify with -# -DH5_USE_16_API. - -MACH_DEFINES = -DLINUX -DH5_USE_16_API - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_OMPFLAGS = # OpenMP flags -MACH_CPPFLAGS = -P -traditional # C preprocessor flags -MACH_CFLAGS = -mp1 -prec_div -fp_port -align # C compiler flags -MACH_CXXFLAGS = -mp1 -prec_div -fp_port -align # C++ compiler flags -MACH_FFLAGS = # Fortran 77 compiler flags -MACH_F90FLAGS = -mp1 -prec_div -fp_port -align -save -zero # Fortran 90 compiler flags -MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl # Linker flags - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = # Flags for verbose compiler warnings -MACH_OPT_DEBUG = -g -O0 # Flags for debugging -MACH_OPT_HIGH = -O2 -xCORE-AVX2 -# use -xMIC-AVX512 (without -xCORE-AVX2) to build for KNL nodes -# use -xCORE-AVX512 (without -xCORE-AVX2) to build for SKX nodes -# use -xCORE-AVX2 -axCORE-AVX512,MIC-AVX512 to build a single binary for both -# node types that dispatches optimal code path at execution -MACH_OPT_AGGRESSIVE = -O3 -xCORE-AVX2 -Mfptrap -Mflushz -fastsse -Mdaz -Mnontemporal -Mnofprelaxed -Mvect=altcode,assoc,prefetch -Kieee # Flags for aggressive optimization - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries -LOCAL_LIBS_MACH = -L$(LOCAL_FC_INSTALL) -lm -lifcore -lifport # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -# if $(HOME)/local does not exist, mkdir before `make install` - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.tacc-stampede2-intel b/src/clib/Make.mach.tacc-stampede2-intel deleted file mode 100644 index dab92d9f..00000000 --- a/src/clib/Make.mach.tacc-stampede2-intel +++ /dev/null @@ -1,98 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.tacc-stampede-intel -# -# DESCRIPTION: TACC Stampede Makefile -# Written by Cameron Hummels, Jan 14 -# Edited by Gabriel Altay, Sept 14 -# -#======================================================================= - -MACH_TEXT = Stampede -MACH_VALID = 0 -MACH_FILE = Make.mach.tacc-stampede-intel - -# Make sure to have the intel module loaded: -# $ module load intel - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = $(TACC_HDF5_DIR) -LOCAL_FC_INSTALL = $(TACC_INTEL_LIB) - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CPP = /usr/bin/cpp # C preprocessor command - -# Compilers -MACH_CC_NOMPI = icc # C compiler -MACH_CXX_NOMPI = icpc # C++ compiler -MACH_FC_NOMPI = ifort # Fortran 77 -MACH_F90_NOMPI = ifort # Fortran 90 -MACH_LD_NOMPI = icpc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -# Note: When compiling against HDF5 version 1.8 or greater, you need to -# compile HDF5 with --with-default-api-version=v16, or specify with -# -DH5_USE_16_API. - -MACH_DEFINES = -DLINUX -DH5_USE_16_API - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_OMPFLAGS = # OpenMP flags -MACH_CPPFLAGS = -P -traditional # C preprocessor flags -MACH_CFLAGS = -mp1 -prec_div -fp_port -align # C compiler flags -MACH_CXXFLAGS = -mp1 -prec_div -fp_port -align # C++ compiler flags -MACH_FFLAGS = # Fortran 77 compiler flags -MACH_F90FLAGS = -mp1 -prec_div -fp_port -align -save -zero # Fortran 90 compiler flags -MACH_LDFLAGS = -lifcore -lifport -lpthread -ldl # Linker flags - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = # Flags for verbose compiler warnings -MACH_OPT_DEBUG = -g -O0 # Flags for debugging -MACH_OPT_HIGH = -O2 -xCORE-AVX2 -# use -xMIC-AVX512 (without -xCORE-AVX2) to build for KNL nodes -# use -xCORE-AVX512 (without -xCORE-AVX2) to build for SKX nodes -# use -xCORE-AVX2 -axCORE-AVX512,MIC-AVX512 to build a single binary for both -# node types that dispatches optimal code path at execution -MACH_OPT_AGGRESSIVE = -O3 -xCORE-AVX2 -Mfptrap -Mflushz -fastsse -Mdaz -Mnontemporal -Mnofprelaxed -Mvect=altcode,assoc,prefetch -Kieee # Flags for aggressive optimization - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 # HDF5 libraries -LOCAL_LIBS_MACH = -L$(LOCAL_FC_INSTALL) -lm -lifcore -lifport # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -# if $(HOME)/local does not exist, mkdir before `make install` - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = diff --git a/src/clib/Make.mach.win10 b/src/clib/Make.mach.win10 deleted file mode 100644 index dea49cd0..00000000 --- a/src/clib/Make.mach.win10 +++ /dev/null @@ -1,87 +0,0 @@ -#======================================================================= -# -# FILE: Make.mach.linux-gnu -# -# DESCRIPTION: Makefile settings for a machine running Ubuntu -# -# AUTHOR: Rick Wagner (rick@ucsd.edu) -# -# DATE: 2008-09-16 -# -# This configuration assumes that build-essentials, gfortran, -# OpenMPI and HDF5 have been installed using apt-get. -# -#======================================================================= - -MACH_TEXT = Use apt-get to install libhdf5-serial-dev gfortran -MACH_VALID = 1 -MACH_FILE = Make.mach.linux-gnu - -#----------------------------------------------------------------------- -# Install paths (local variables) -#----------------------------------------------------------------------- - -LOCAL_HDF5_INSTALL = $(HOME)/usr/local - -#----------------------------------------------------------------------- -# Compiler settings -#----------------------------------------------------------------------- - -MACH_CC_NOMPI = gcc # C compiler -MACH_CXX_NOMPI = g++ # C++ compiler -MACH_FC_NOMPI = gfortran # Fortran 77 -MACH_F90_NOMPI = gfortran # Fortran 90 -MACH_LD_NOMPI = gcc # Linker -MACH_LIBTOOL = libtool - -#----------------------------------------------------------------------- -# Machine-dependent defines -#----------------------------------------------------------------------- - -MACH_DEFINES = -DLINUX -DH5_USE_16_API -fPIC - -#----------------------------------------------------------------------- -# Compiler flag settings -#----------------------------------------------------------------------- - -MACH_OMPFLAGS = #-fopenmp -MACH_CPPFLAGS = -P -traditional -MACH_CFLAGS = -MACH_CXXFLAGS = -MACH_FFLAGS = -fno-second-underscore -ffixed-line-length-132 -MACH_F90FLAGS = -fno-second-underscore -MACH_LDFLAGS = - -#----------------------------------------------------------------------- -# Optimization flags -#----------------------------------------------------------------------- - -MACH_OPT_WARN = -Wall -g -MACH_OPT_DEBUG = -g -MACH_OPT_HIGH = -O2 -MACH_OPT_AGGRESSIVE = -O3 -g - -#----------------------------------------------------------------------- -# Includes -#----------------------------------------------------------------------- - -LOCAL_INCLUDES_HDF5 = -I$(LOCAL_HDF5_INSTALL)/include # HDF5 includes - -MACH_INCLUDES = $(LOCAL_INCLUDES_HDF5) - -#----------------------------------------------------------------------- -# Libraries -#----------------------------------------------------------------------- - -LOCAL_LIBS_HDF5 = -L$(LOCAL_HDF5_INSTALL)/lib -lhdf5 -lz # HDF5 libraries -LOCAL_LIBS_MACH = -lgfortran # Machine-dependent libraries - -MACH_LIBS = $(LOCAL_LIBS_HDF5) $(LOCAL_LIBS_MACH) - -#----------------------------------------------------------------------- -# Installation -#----------------------------------------------------------------------- - -MACH_INSTALL_PREFIX = $(HOME)/usr/local -MACH_INSTALL_LIB_DIR = -MACH_INSTALL_INCLUDE_DIR = From 4390636b1d22180bdbcb17d6df55362dee59676c Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 1 Mar 2024 12:05:06 +0000 Subject: [PATCH 044/151] Revert gitignore change. --- .gitignore | 1 - 1 file changed, 1 deletion(-) diff --git a/.gitignore b/.gitignore index 32dcd8b4..8258d332 100644 --- a/.gitignore +++ b/.gitignore @@ -9,7 +9,6 @@ syntax: glob *.lo *~ *.pyc -*.egg *.exe *.so *.dylib From 8827fd6d3b7ebc22612ee36529a945060641a0ab Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 7 Mar 2024 13:22:44 +0000 Subject: [PATCH 045/151] Add pc=4 species in pygrackle. --- src/python/pygrackle/fluid_container.py | 7 ++++--- src/python/pygrackle/utilities/convenience.py | 10 ++++++++-- 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index bf014bba..b11b6537 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -51,8 +51,8 @@ _metal_fluid_names[0] = [] _metal_fluid_names[1] = \ ["CI", "CII", "CO", "CO2", "OI", "OH", "H2O", "O2", - "SiI", "SiOI", "SiO2I", "CH", "CH2", "COII", - "OII", "OHII", "H2OII", "H3OII", "O2II"] + "SiI", "SiOI", "SiO2I", "CH", "CH2", "COII", + "OII", "OHII", "H2OII", "H3OII", "O2II"] _rad_trans_names = ['RT_heating_rate', 'RT_HI_ionization_rate', 'RT_HeI_ionization_rate', 'RT_HeII_ionization_rate', @@ -95,7 +95,8 @@ def cooling_units(self): @property def density_fields(self): - return _fluid_names[self.chemistry_data.primordial_chemistry] + return _fluid_names[self.chemistry_data.primordial_chemistry] + \ + _metal_fluid_names[self.chemistry_data.metal_chemistry] def calculate_hydrogen_number_density(self): my_chemistry = self.chemistry_data diff --git a/src/python/pygrackle/utilities/convenience.py b/src/python/pygrackle/utilities/convenience.py index d2320c87..1c396262 100644 --- a/src/python/pygrackle/utilities/convenience.py +++ b/src/python/pygrackle/utilities/convenience.py @@ -26,7 +26,8 @@ def check_convergence(fc1, fc2, fields=None, tol=0.01): if fields is None: fields = ["HI", "HII", "HM", "HeI", "HeII", "HeIII", - "H2I", "H2II", "DI", "DII", "HDI", "de"] + "H2I", "H2II", "DI", "DII", "HDI", + "DM", "HDII", "HeHII", "de"] max_field = None max_val = 0.0 for field in fields: @@ -85,6 +86,10 @@ def setup_fluid_container(my_chemistry, fc["DI"][:] = 2.0 * d_to_h_ratio * fc["density"] fc["DII"][:] = tiny_number * fc["density"] fc["HDI"][:] = tiny_number * fc["density"] + if my_chemistry.primordial_chemistry > 3: + fc["DM"][:] = tiny_number * fc["density"] + fc["HDII"][:] = tiny_number * fc["density"] + fc["HeHII"][:] = tiny_number * fc["density"] fc["metal"][:] = metal_mass_fraction * fc["density"] fc.calculate_mean_molecular_weight() @@ -106,7 +111,8 @@ def setup_fluid_container(my_chemistry, ((my_time * my_chemistry.time_units / sec_per_Myr), (dt * my_chemistry.time_units / sec_per_Myr))) for field in ["HI", "HII", "HM", "HeI", "HeII", "HeIII", - "H2I", "H2II", "DI", "DII", "HDI", "de"]: + "H2I", "H2II", "DI", "DII", "HDI", + "DM", "HDII", "HeHII", "de"]: if field in fc: fc_last[field] = np.copy(fc[field]) fc.solve_chemistry(dt) From ae1fc85afb5880e016641c9d44552ca775311c94 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 4 Mar 2024 13:45:29 +0000 Subject: [PATCH 046/151] Fix HDI contribution to nH and include primorridal_chemistry 3 terms in mean molecular weight. --- src/python/pygrackle/fluid_container.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index b11b6537..47fccaa5 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -108,7 +108,7 @@ def calculate_hydrogen_number_density(self): if my_chemistry.primordial_chemistry > 1: nH += self["HM"] + self["H2I"] + self["H2II"] if my_chemistry.primordial_chemistry > 2: - nH += self["HDI"] / 2. + nH += self["HDI"] / 3. self["nH"] = nH * my_chemistry.density_units / mass_hydrogen_cgs def calculate_mean_molecular_weight(self): @@ -144,6 +144,8 @@ def calculate_mean_molecular_weight(self): if self.chemistry_data.primordial_chemistry > 1: nden += self["HM"]+(self["H2I"]+self["H2II"])/2. + if self.chemistry_data.primordial_chemistry > 2: + nden += (self["DI"]+self["DII"])/2.+self["HDI"]/3. self["mu"] = self["density"]/nden self["mean_molecular_weight"] = self["mu"] From d4628f3f7832ca71c40f1ea370e39ff879a252c5 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 7 Mar 2024 13:25:34 +0000 Subject: [PATCH 047/151] Add HDII to nH calculation. --- src/python/pygrackle/fluid_container.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index 47fccaa5..011b7534 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -109,6 +109,8 @@ def calculate_hydrogen_number_density(self): nH += self["HM"] + self["H2I"] + self["H2II"] if my_chemistry.primordial_chemistry > 2: nH += self["HDI"] / 3. + if my_chemistry.primordial_chemistry > 3: + nH += self["HDII"] / 3. self["nH"] = nH * my_chemistry.density_units / mass_hydrogen_cgs def calculate_mean_molecular_weight(self): From 855d461494f3ae7dbc8c12aed0f18f580063bcbf Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 8 Mar 2024 10:34:39 +0000 Subject: [PATCH 048/151] Add free script using metal chemistry. --- .../examples/freefall_metal_chemistry.py | 198 ++++++++++++++++++ 1 file changed, 198 insertions(+) create mode 100644 src/python/examples/freefall_metal_chemistry.py diff --git a/src/python/examples/freefall_metal_chemistry.py b/src/python/examples/freefall_metal_chemistry.py new file mode 100644 index 00000000..371e4ec7 --- /dev/null +++ b/src/python/examples/freefall_metal_chemistry.py @@ -0,0 +1,198 @@ +######################################################################## +# +# Free-fall example script +# +# +# Copyright (c) 2013-2016, Grackle Development Team. +# +# Distributed under the terms of the Enzo Public Licence. +# +# The full license is in the file LICENSE, distributed with this +# software. +######################################################################## + +from matplotlib import pyplot +import os +import yt + +from pygrackle import \ + chemistry_data, \ + FluidContainer, \ + evolve_constant_density, \ + evolve_freefall + +from pygrackle.utilities.physical_constants import \ + mass_hydrogen_cgs, \ + mass_electron_cgs, \ + sec_per_Myr, \ + cm_per_mpc + +tiny_number = 1e-60 + +solar_abundance = { + 'H' : 1.00e+00, 'He': 1.00e-01, 'Li': 2.04e-09, + 'Be': 2.63e-11, 'B' : 6.17e-10, 'C' : 2.45e-04, + 'N' : 8.51e-05, 'O' : 4.90e-04, 'F' : 3.02e-08, + 'Ne': 1.00e-04, 'Na': 2.14e-06, 'Mg': 3.47e-05, + 'Al': 2.95e-06, 'Si': 3.47e-05, 'P' : 3.20e-07, + 'S' : 1.84e-05, 'Cl': 1.91e-07, 'Ar': 2.51e-06, + 'K' : 1.32e-07, 'Ca': 2.29e-06, 'Sc': 1.48e-09, + 'Ti': 1.05e-07, 'V' : 1.00e-08, 'Cr': 4.68e-07, + 'Mn': 2.88e-07, 'Fe': 2.82e-05, 'Co': 8.32e-08, + 'Ni': 1.78e-06, 'Cu': 1.62e-08, 'Zn': 3.98e-08} + +atomic_mass = { + 'H' : 1.00794, 'He': 4.002602, 'Li': 6.941, + 'Be': 9.012182, 'B' : 10.811, 'C' : 12.0107, + 'N' : 14.0067, 'O' : 15.9994, 'F' : 18.9984032, + 'Ne': 20.1797, 'Na': 22.989770, 'Mg': 24.3050, + 'Al': 26.981538, 'Si': 28.0855, 'P' : 30.973761, + 'S' : 32.065, 'Cl': 35.453, 'Ar': 39.948, + 'K' : 39.0983, 'Ca': 40.078, 'Sc': 44.955910, + 'Ti': 47.867, 'V' : 50.9415, 'Cr': 51.9961, + 'Mn': 54.938049, 'Fe': 55.845, 'Co': 58.933200, + 'Ni': 58.6934, 'Cu': 63.546, 'Zn': 65.409} + +if __name__=="__main__": + current_redshift = 0. + + # Set solver parameters + my_chemistry = chemistry_data() + my_chemistry.use_grackle = 1 + my_chemistry.with_radiative_cooling = 1 + my_chemistry.primordial_chemistry = 4 + my_chemistry.UVbackground = 0 + my_chemistry.self_shielding_method = 0 + my_chemistry.H2_self_shielding = 0 + my_chemistry.Gamma = 5. / 3. + my_chemistry.CaseBRecombination = 0 + my_chemistry.cie_cooling = 1 + my_chemistry.h2_optical_depth_approximation = 1 + my_chemistry.interstellar_radiation_field = 0. + + my_chemistry.metal_cooling = 1 + my_chemistry.metal_chemistry = 1 + my_dir = os.path.dirname(os.path.abspath(__file__)) + grackle_data_file = os.path.join( + my_dir, "..", "..", "..", "input", "cloudy_metals_2008_3D.h5") + my_chemistry.grackle_data_file = grackle_data_file + my_chemistry.h2_on_dust = 1 + my_chemistry.use_dust_density_field = 1 + metallicity = 1e-4 + + # Set units + my_chemistry.comoving_coordinates = 0 # proper units + my_chemistry.a_units = 1.0 + my_chemistry.a_value = 1. / (1. + current_redshift) / \ + my_chemistry.a_units + my_chemistry.density_units = mass_hydrogen_cgs # rho = 1.0 is 1.67e-24 g + my_chemistry.length_units = cm_per_mpc # 1 Mpc in cm + my_chemistry.time_units = sec_per_Myr # 1 Myr in s + my_chemistry.set_velocity_units() + + # set initial density and temperature + initial_temperature = 50000. # start the gas at this temperature + # then begin collapse + initial_density = 1.0e-1 * mass_hydrogen_cgs # g / cm^3 + # stopping condition + final_density = 1.e12 * mass_hydrogen_cgs + + rval = my_chemistry.initialize() + + fc = FluidContainer(my_chemistry, 1) + fc["density"][:] = initial_density / my_chemistry.density_units + fc["HI"][:] = 0.76 * fc["density"] + fc["HII"][:] = tiny_number * 0.76 * fc["density"] + fc["HeI"][:] = (1.0 - 0.76) * fc["density"] + fc["HeII"][:] = tiny_number * fc["density"] + fc["HeIII"][:] = tiny_number * fc["density"] + fc["de"][:] = 2e-4 * mass_electron_cgs / mass_hydrogen_cgs * fc["density"] + if my_chemistry.primordial_chemistry > 1: + fc["H2I"][:] = tiny_number * fc["density"] + fc["H2II"][:] = tiny_number * fc["density"] + fc["HM"][:] = tiny_number * fc["density"] + if my_chemistry.primordial_chemistry > 2: + fc["DI"][:] = 2.0 * 3.4e-5 * fc["density"] + fc["DII"][:] = tiny_number * fc["density"] + fc["HDI"][:] = tiny_number * fc["density"] + if my_chemistry.primordial_chemistry > 3: + fc["DM"][:] = tiny_number * fc["density"] + fc["HDII"][:] = tiny_number * fc["density"] + fc["HeHII"][:] = tiny_number * fc["density"] + if my_chemistry.metal_cooling == 1: + fc["metal"][:] = metallicity * fc["density"] * \ + my_chemistry.SolarMetalFractionByMass + if my_chemistry.use_dust_density_field: + fc["dust"][:] = metallicity * fc["density"] * \ + my_chemistry.local_dust_to_gas_ratio + if my_chemistry.metal_chemistry > 0: + # this is not exactly correct + fc["CI"][:] = metallicity * fc["density"] * solar_abundance["C"] + fc["CII"][:] = tiny_number * fc["density"] + fc["CO"][:] = tiny_number * fc["density"] + fc["CO2"][:] = tiny_number * fc["density"] + fc["OI"][:] = metallicity * fc["density"] * solar_abundance["O"] + fc["OH"][:] = tiny_number * fc["density"] + fc["H2O"][:] = tiny_number * fc["density"] + fc["O2"][:] = tiny_number * fc["density"] + fc["SiI"][:] = metallicity * fc["density"] * solar_abundance["Si"] + fc["SiOI"][:] = tiny_number * fc["density"] + fc["SiO2I"][:] = tiny_number * fc["density"] + fc["CH"][:] = tiny_number * fc["density"] + fc["CH2"][:] = tiny_number * fc["density"] + fc["COII"][:] = tiny_number * fc["density"] + fc["OII"][:] = tiny_number * fc["density"] + fc["OHII"][:] = tiny_number * fc["density"] + fc["H2OII"][:] = tiny_number * fc["density"] + fc["H3OII"][:] = tiny_number * fc["density"] + fc["O2II"][:] = tiny_number * fc["density"] + + fc["energy"][:] = initial_temperature / \ + fc.chemistry_data.temperature_units + fc["x-velocity"][:] = 0.0 + fc["y-velocity"][:] = 0.0 + fc["z-velocity"][:] = 0.0 + + # timestepping safety factor + safety_factor = 0.01 + + # let the gas cool at constant density from the starting temperature + # down to a lower temperature to get the species fractions in a + # reasonable state. + cooling_temperature = 100. + data0 = evolve_constant_density( + fc, final_temperature=cooling_temperature, + safety_factor=safety_factor) + + # evolve density and temperature according to free-fall collapse + data = evolve_freefall(fc, final_density, + safety_factor=safety_factor) + + # make a plot of rho/f_H2 vs. T + plots = pyplot.loglog(data["density"], data["temperature"], + color="black", label="T$_{gas}$") + if os.environ.get("METAL_COOLING", 0) == "1": + plots.extend( + pyplot.loglog(data["density"], data["dust_temperature"], + color="black", linestyle="--", label="T$_{dust}$")) + pyplot.xlabel("$\\rho$ [g/cm$^{3}$]") + pyplot.ylabel("T [K]") + + pyplot.twinx() + plots.extend( + pyplot.loglog(data["density"], data["H2I"] / data["density"], + color="red", label="f$_{H2}$")) + pyplot.ylabel("H$_{2}$ fraction") + pyplot.legend(plots, [plot.get_label() for plot in plots], + loc="lower right") + + if os.environ.get("METAL_COOLING", 0) == "1": + output = "freefall_metal" + else: + output = "freefall" + + pyplot.tight_layout() + pyplot.savefig("%s.png" % output) + + # save data arrays as a yt dataset + yt.save_as_dataset({}, "%s.h5" % output, data) From df5cb317d60a10393cdded0c90b82d8e3023de0f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 8 Mar 2024 15:58:06 +0000 Subject: [PATCH 049/151] Do proper metallicity scaling. --- .../examples/freefall_metal_chemistry.py | 57 +++++++++++++++---- 1 file changed, 45 insertions(+), 12 deletions(-) diff --git a/src/python/examples/freefall_metal_chemistry.py b/src/python/examples/freefall_metal_chemistry.py index 371e4ec7..6207b888 100644 --- a/src/python/examples/freefall_metal_chemistry.py +++ b/src/python/examples/freefall_metal_chemistry.py @@ -53,6 +53,40 @@ 'Mn': 54.938049, 'Fe': 55.845, 'Co': 58.933200, 'Ni': 58.6934, 'Cu': 63.546, 'Zn': 65.409} +atomic_number = { + 'H' : 1, 'He': 2, 'Li': 3, + 'Be': 4, 'B' : 5, 'C' : 6, + 'N' : 7, 'O' : 8, 'F' : 9, + 'Ne': 10, 'Na': 11, 'Mg': 12, + 'Al': 13, 'Si': 14, 'P' : 15, + 'S' : 16, 'Cl': 17, 'Ar': 18, + 'K' : 19, 'Ca': 20, 'Sc': 21, + 'Ti': 22, 'V' : 23, 'Cr': 24, + 'Mn': 25, 'Fe': 26, 'Co': 27, + 'Ni': 28, 'Cu': 29, 'Zn': 30} + +solar_total_mass = sum(solar_abundance[a] * atomic_mass[a] + for a in solar_abundance) +solar_metal_mass = sum(solar_abundance[a] * atomic_mass[a] + for a in solar_abundance if a not in ["H", "He"]) +solar_mass_fraction = \ + {a: solar_abundance[a] * atomic_mass[a] / solar_total_mass + for a in solar_abundance} +primordial_mass_fraction = {"H": 0.76, "He": 0.24} + +def get_mass_fraction(el, metallicity): + if el not in ("H", "He"): + return metallicity * solar_mass_fraction.get(el, 0) + + # For H/He interpolate as fraction of primordial mass + # so that we always add up to 1 + XY_1 = 1 - solar_metal_mass / solar_total_mass + XY_Z = 1 - metallicity * solar_metal_mass / solar_total_mass + fXY_0 = primordial_mass_fraction.get(el, 0) + fXY_1 = solar_mass_fraction.get(el, 0) / XY_1 + fXY_Z = (fXY_1 - fXY_0) * metallicity + fXY_0 + return fXY_Z * XY_Z + if __name__=="__main__": current_redshift = 0. @@ -101,11 +135,11 @@ fc = FluidContainer(my_chemistry, 1) fc["density"][:] = initial_density / my_chemistry.density_units - fc["HI"][:] = 0.76 * fc["density"] - fc["HII"][:] = tiny_number * 0.76 * fc["density"] - fc["HeI"][:] = (1.0 - 0.76) * fc["density"] - fc["HeII"][:] = tiny_number * fc["density"] - fc["HeIII"][:] = tiny_number * fc["density"] + fc["HI"][:] = get_mass_fraction("H", metallicity) * fc["density"] + fc["HII"][:] = tiny_number * get_mass_fraction("H", metallicity) * fc["density"] + fc["HeI"][:] = get_mass_fraction("He", metallicity) * fc["density"] + fc["HeII"][:] = tiny_number * get_mass_fraction("He", metallicity) * fc["density"] + fc["HeIII"][:] = tiny_number * get_mass_fraction("He", metallicity) * fc["density"] fc["de"][:] = 2e-4 * mass_electron_cgs / mass_hydrogen_cgs * fc["density"] if my_chemistry.primordial_chemistry > 1: fc["H2I"][:] = tiny_number * fc["density"] @@ -127,15 +161,15 @@ my_chemistry.local_dust_to_gas_ratio if my_chemistry.metal_chemistry > 0: # this is not exactly correct - fc["CI"][:] = metallicity * fc["density"] * solar_abundance["C"] + fc["CI"][:] = get_mass_fraction("C", metallicity) * fc["density"] fc["CII"][:] = tiny_number * fc["density"] fc["CO"][:] = tiny_number * fc["density"] fc["CO2"][:] = tiny_number * fc["density"] - fc["OI"][:] = metallicity * fc["density"] * solar_abundance["O"] + fc["OI"][:] = get_mass_fraction("O", metallicity) * fc["density"] fc["OH"][:] = tiny_number * fc["density"] fc["H2O"][:] = tiny_number * fc["density"] fc["O2"][:] = tiny_number * fc["density"] - fc["SiI"][:] = metallicity * fc["density"] * solar_abundance["Si"] + fc["SiI"][:] = get_mass_fraction("Si", metallicity) * fc["density"] fc["SiOI"][:] = tiny_number * fc["density"] fc["SiO2I"][:] = tiny_number * fc["density"] fc["CH"][:] = tiny_number * fc["density"] @@ -171,10 +205,9 @@ # make a plot of rho/f_H2 vs. T plots = pyplot.loglog(data["density"], data["temperature"], color="black", label="T$_{gas}$") - if os.environ.get("METAL_COOLING", 0) == "1": - plots.extend( - pyplot.loglog(data["density"], data["dust_temperature"], - color="black", linestyle="--", label="T$_{dust}$")) + plots.extend( + pyplot.loglog(data["density"], data["dust_temperature"], + color="black", linestyle="--", label="T$_{dust}$")) pyplot.xlabel("$\\rho$ [g/cm$^{3}$]") pyplot.ylabel("T [K]") From 209ae66fad132708cfecab30e7804411683fdc11 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 14 Mar 2024 11:21:25 +0000 Subject: [PATCH 050/151] Remove deprecated internal functions. --- src/clib/Makefile | 2 +- src/clib/calculate_cooling_time.c | 116 ------------------- src/clib/calculate_gamma.c | 92 --------------- src/clib/calculate_pressure.c | 92 --------------- src/clib/calculate_temperature.c | 92 --------------- src/clib/grackle.h | 157 -------------------------- src/clib/solve_chemistry.c | 132 ---------------------- src/python/pygrackle/grackle_defs.pxd | 6 - 8 files changed, 1 insertion(+), 688 deletions(-) diff --git a/src/clib/Makefile b/src/clib/Makefile index 227324bc..7659aa45 100644 --- a/src/clib/Makefile +++ b/src/clib/Makefile @@ -77,7 +77,7 @@ include $(MAKE_CONFIG_OVERRIDE) # functions defined inline in the main header file should be omitted # while compiling the library #----------------------------------------------------------------------- -OTHER_DEFINES = -DOMIT_LEGACY_INTERNAL_GRACKLE_FUNC +OTHER_DEFINES = #----------------------------------------------------------------------- # Make.config.assemble takes the settings in the Make.config.settings diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index ba2d1259..8493a575 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -539,122 +539,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, return SUCCESS; } -int _calculate_cooling_time(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *x_velocity, gr_float *y_velocity, gr_float *z_velocity, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, - gr_float *e_density, gr_float *metal_density, gr_float *dust_density, - gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, - gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, - gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, - gr_float *cooling_time, gr_float *RT_heating_rate, - gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) -{ - - grackle_field_data my_fields; - my_fields.grid_rank = grid_rank; - my_fields.grid_dimension = grid_dimension; - my_fields.grid_start = grid_start; - my_fields.grid_end = grid_end; - my_fields.density = density; - my_fields.internal_energy = internal_energy; - my_fields.x_velocity = x_velocity; - my_fields.y_velocity = y_velocity; - my_fields.z_velocity = z_velocity; - my_fields.HI_density = HI_density; - my_fields.HII_density = HII_density; - my_fields.HM_density = HM_density; - my_fields.HeI_density = HeI_density; - my_fields.HeII_density = HeII_density; - my_fields.HeIII_density = HeIII_density; - my_fields.H2I_density = H2I_density; - my_fields.H2II_density = H2II_density; - my_fields.DI_density = DI_density; - my_fields.DII_density = DII_density; - my_fields.HDI_density = HDI_density; - my_fields.DM_density = DM_density; - my_fields.HDII_density = HDII_density; - my_fields.HeHII_density = HeHII_density; - my_fields.CI_density = CI_density; - my_fields.CII_density = CII_density; - my_fields.CO_density = CO_density; - my_fields.CO2_density = CO2_density; - my_fields.OI_density = OI_density; - my_fields.OH_density = OH_density; - my_fields.H2O_density = H2O_density; - my_fields.O2_density = O2_density; - my_fields.SiI_density = SiI_density; - my_fields.SiOI_density = SiOI_density; - my_fields.SiO2I_density = SiO2I_density; - my_fields.CH_density = CH_density; - my_fields.CH2_density = CH2_density; - my_fields.COII_density = COII_density; - my_fields.OII_density = OII_density; - my_fields.OHII_density = OHII_density; - my_fields.H2OII_density = H2OII_density; - my_fields.H3OII_density = H3OII_density; - my_fields.O2II_density = O2II_density; - my_fields.Mg_density = Mg_density; - my_fields.Al_density = Al_density; - my_fields.S_density = S_density; - my_fields.Fe_density = Fe_density; - my_fields.SiM_density = SiM_density; - my_fields.FeM_density = FeM_density; - my_fields.Mg2SiO4_density = Mg2SiO4_density; - my_fields.MgSiO3_density = MgSiO3_density; - my_fields.Fe3O4_density = Fe3O4_density; - my_fields.AC_density = AC_density; - my_fields.SiO2D_density = SiO2D_density; - my_fields.MgO_density = MgO_density; - my_fields.FeS_density = FeS_density; - my_fields.Al2O3_density = Al2O3_density; - my_fields.reforg_density = reforg_density; - my_fields.volorg_density = volorg_density; - my_fields.H2Oice_density = H2Oice_density; - my_fields.e_density = e_density; - my_fields.metal_density = metal_density; - my_fields.dust_density = dust_density; - my_fields.metal_loc = metal_loc; - my_fields.metal_C13 = metal_C13; - my_fields.metal_C20 = metal_C20; - my_fields.metal_C25 = metal_C25; - my_fields.metal_C30 = metal_C30; - my_fields.metal_F13 = metal_F13; - my_fields.metal_F15 = metal_F15; - my_fields.metal_F50 = metal_F50; - my_fields.metal_F80 = metal_F80; - my_fields.metal_P170 = metal_P170; - my_fields.metal_P200 = metal_P200; - my_fields.metal_Y19 = metal_Y19; - my_fields.volumetric_heating_rate = volumetric_heating_rate; - my_fields.specific_heating_rate = specific_heating_rate; - my_fields.RT_heating_rate = RT_heating_rate; - - if (local_calculate_cooling_time(my_chemistry, my_rates, my_units, - &my_fields, cooling_time) == FAIL) { - fprintf(stderr, "Error in local_calculate_cooling_time.\n"); - return FAIL; - } - return SUCCESS; -} - int calculate_cooling_time(code_units *my_units, grackle_field_data *my_fields, gr_float *cooling_time) diff --git a/src/clib/calculate_gamma.c b/src/clib/calculate_gamma.c index ab51484c..1b177904 100644 --- a/src/clib/calculate_gamma.c +++ b/src/clib/calculate_gamma.c @@ -123,98 +123,6 @@ int local_calculate_gamma(chemistry_data *my_chemistry, return SUCCESS; } -int _calculate_gamma(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, - gr_float *e_density, gr_float *metal_density, - gr_float *my_gamma) -{ - - grackle_field_data my_fields; - my_fields.grid_rank = grid_rank; - my_fields.grid_dimension = grid_dimension; - my_fields.grid_start = grid_start; - my_fields.grid_end = grid_end; - my_fields.density = density; - my_fields.internal_energy = internal_energy; - my_fields.HI_density = HI_density; - my_fields.HII_density = HII_density; - my_fields.HM_density = HM_density; - my_fields.HeI_density = HeI_density; - my_fields.HeII_density = HeII_density; - my_fields.HeIII_density = HeIII_density; - my_fields.H2I_density = H2I_density; - my_fields.H2II_density = H2II_density; - my_fields.DI_density = DI_density; - my_fields.DII_density = DII_density; - my_fields.HDI_density = HDI_density; - my_fields.DM_density = DM_density; - my_fields.HDII_density = HDII_density; - my_fields.HeHII_density = HeHII_density; - my_fields.CI_density = CI_density; - my_fields.CII_density = CII_density; - my_fields.CO_density = CO_density; - my_fields.CO2_density = CO2_density; - my_fields.OI_density = OI_density; - my_fields.OH_density = OH_density; - my_fields.H2O_density = H2O_density; - my_fields.O2_density = O2_density; - my_fields.SiI_density = SiI_density; - my_fields.SiOI_density = SiOI_density; - my_fields.SiO2I_density = SiO2I_density; - my_fields.CH_density = CH_density; - my_fields.CH2_density = CH2_density; - my_fields.COII_density = COII_density; - my_fields.OII_density = OII_density; - my_fields.OHII_density = OHII_density; - my_fields.H2OII_density = H2OII_density; - my_fields.H3OII_density = H3OII_density; - my_fields.O2II_density = O2II_density; - my_fields.Mg_density = Mg_density; - my_fields.Al_density = Al_density; - my_fields.S_density = S_density; - my_fields.Fe_density = Fe_density; - my_fields.SiM_density = SiM_density; - my_fields.FeM_density = FeM_density; - my_fields.Mg2SiO4_density = Mg2SiO4_density; - my_fields.MgSiO3_density = MgSiO3_density; - my_fields.Fe3O4_density = Fe3O4_density; - my_fields.AC_density = AC_density; - my_fields.SiO2D_density = SiO2D_density; - my_fields.MgO_density = MgO_density; - my_fields.FeS_density = FeS_density; - my_fields.Al2O3_density = Al2O3_density; - my_fields.reforg_density = reforg_density; - my_fields.volorg_density = volorg_density; - my_fields.H2Oice_density = H2Oice_density; - my_fields.e_density = e_density; - my_fields.metal_density = metal_density; - - if (local_calculate_gamma(my_chemistry, my_rates, my_units, - &my_fields, my_gamma) == FAIL) { - fprintf(stderr, "Error in local_calculate_gamma.\n"); - return FAIL; - } - return SUCCESS; -} - int calculate_gamma(code_units *my_units, grackle_field_data *my_fields, gr_float *my_gamma) diff --git a/src/clib/calculate_pressure.c b/src/clib/calculate_pressure.c index ad80b69e..40f14274 100644 --- a/src/clib/calculate_pressure.c +++ b/src/clib/calculate_pressure.c @@ -127,98 +127,6 @@ int local_calculate_pressure(chemistry_data *my_chemistry, return SUCCESS; } -int _calculate_pressure(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, - gr_float *e_density, gr_float *metal_density, - gr_float *pressure) -{ - - grackle_field_data my_fields; - my_fields.grid_rank = grid_rank; - my_fields.grid_dimension = grid_dimension; - my_fields.grid_start = grid_start; - my_fields.grid_end = grid_end; - my_fields.density = density; - my_fields.internal_energy = internal_energy; - my_fields.HI_density = HI_density; - my_fields.HII_density = HII_density; - my_fields.HM_density = HM_density; - my_fields.HeI_density = HeI_density; - my_fields.HeII_density = HeII_density; - my_fields.HeIII_density = HeIII_density; - my_fields.H2I_density = H2I_density; - my_fields.H2II_density = H2II_density; - my_fields.DI_density = DI_density; - my_fields.DII_density = DII_density; - my_fields.HDI_density = HDI_density; - my_fields.DM_density = DM_density; - my_fields.HDII_density = HDII_density; - my_fields.HeHII_density = HeHII_density; - my_fields.CI_density = CI_density; - my_fields.CII_density = CII_density; - my_fields.CO_density = CO_density; - my_fields.CO2_density = CO2_density; - my_fields.OI_density = OI_density; - my_fields.OH_density = OH_density; - my_fields.H2O_density = H2O_density; - my_fields.O2_density = O2_density; - my_fields.SiI_density = SiI_density; - my_fields.SiOI_density = SiOI_density; - my_fields.SiO2I_density = SiO2I_density; - my_fields.CH_density = CH_density; - my_fields.CH2_density = CH2_density; - my_fields.COII_density = COII_density; - my_fields.OII_density = OII_density; - my_fields.OHII_density = OHII_density; - my_fields.H2OII_density = H2OII_density; - my_fields.H3OII_density = H3OII_density; - my_fields.O2II_density = O2II_density; - my_fields.Mg_density = Mg_density; - my_fields.Al_density = Al_density; - my_fields.S_density = S_density; - my_fields.Fe_density = Fe_density; - my_fields.SiM_density = SiM_density; - my_fields.FeM_density = FeM_density; - my_fields.Mg2SiO4_density = Mg2SiO4_density; - my_fields.MgSiO3_density = MgSiO3_density; - my_fields.Fe3O4_density = Fe3O4_density; - my_fields.AC_density = AC_density; - my_fields.SiO2D_density = SiO2D_density; - my_fields.MgO_density = MgO_density; - my_fields.FeS_density = FeS_density; - my_fields.Al2O3_density = Al2O3_density; - my_fields.reforg_density = reforg_density; - my_fields.volorg_density = volorg_density; - my_fields.H2Oice_density = H2Oice_density; - my_fields.e_density = e_density; - my_fields.metal_density = metal_density; - - if (local_calculate_pressure(my_chemistry, my_rates, my_units, - &my_fields, pressure) == FAIL) { - fprintf(stderr, "Error in local_calculate_pressure.\n"); - return FAIL; - } - return SUCCESS; -} - int calculate_pressure(code_units *my_units, grackle_field_data *my_fields, gr_float *pressure) diff --git a/src/clib/calculate_temperature.c b/src/clib/calculate_temperature.c index 88b624ee..4466db60 100644 --- a/src/clib/calculate_temperature.c +++ b/src/clib/calculate_temperature.c @@ -221,98 +221,6 @@ int local_calculate_temperature_table(chemistry_data *my_chemistry, return SUCCESS; } -int _calculate_temperature(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, - gr_float *e_density, gr_float *metal_density, - gr_float *temperature) -{ - - grackle_field_data my_fields; - my_fields.grid_rank = grid_rank; - my_fields.grid_dimension = grid_dimension; - my_fields.grid_start = grid_start; - my_fields.grid_end = grid_end; - my_fields.density = density; - my_fields.internal_energy = internal_energy; - my_fields.HI_density = HI_density; - my_fields.HII_density = HII_density; - my_fields.HM_density = HM_density; - my_fields.HeI_density = HeI_density; - my_fields.HeII_density = HeII_density; - my_fields.HeIII_density = HeIII_density; - my_fields.H2I_density = H2I_density; - my_fields.H2II_density = H2II_density; - my_fields.DI_density = DI_density; - my_fields.DII_density = DII_density; - my_fields.HDI_density = HDI_density; - my_fields.DM_density = DM_density; - my_fields.HDII_density = HDII_density; - my_fields.HeHII_density = HeHII_density; - my_fields.CI_density = CI_density; - my_fields.CII_density = CII_density; - my_fields.CO_density = CO_density; - my_fields.CO2_density = CO2_density; - my_fields.OI_density = OI_density; - my_fields.OH_density = OH_density; - my_fields.H2O_density = H2O_density; - my_fields.O2_density = O2_density; - my_fields.SiI_density = SiI_density; - my_fields.SiOI_density = SiOI_density; - my_fields.SiO2I_density = SiO2I_density; - my_fields.CH_density = CH_density; - my_fields.CH2_density = CH2_density; - my_fields.COII_density = COII_density; - my_fields.OII_density = OII_density; - my_fields.OHII_density = OHII_density; - my_fields.H2OII_density = H2OII_density; - my_fields.H3OII_density = H3OII_density; - my_fields.O2II_density = O2II_density; - my_fields.Mg_density = Mg_density; - my_fields.Al_density = Al_density; - my_fields.S_density = S_density; - my_fields.Fe_density = Fe_density; - my_fields.SiM_density = SiM_density; - my_fields.FeM_density = FeM_density; - my_fields.Mg2SiO4_density = Mg2SiO4_density; - my_fields.MgSiO3_density = MgSiO3_density; - my_fields.Fe3O4_density = Fe3O4_density; - my_fields.AC_density = AC_density; - my_fields.SiO2D_density = SiO2D_density; - my_fields.MgO_density = MgO_density; - my_fields.FeS_density = FeS_density; - my_fields.Al2O3_density = Al2O3_density; - my_fields.reforg_density = reforg_density; - my_fields.volorg_density = volorg_density; - my_fields.H2Oice_density = H2Oice_density; - my_fields.e_density = e_density; - my_fields.metal_density = metal_density; - - if (local_calculate_temperature(my_chemistry, my_rates, my_units, - &my_fields, temperature) == FAIL) { - fprintf(stderr, "Error in local_calculate_temperature.\n"); - return FAIL; - } - return SUCCESS; -} - int calculate_temperature(code_units *my_units, grackle_field_data *my_fields, gr_float *temperature) diff --git a/src/clib/grackle.h b/src/clib/grackle.h index 357988da..349e2e0a 100644 --- a/src/clib/grackle.h +++ b/src/clib/grackle.h @@ -61,38 +61,6 @@ int local_solve_chemistry(chemistry_data *my_chemistry, grackle_field_data *my_fields, double dt_value); -int _solve_chemistry(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, double dt_value, double dx_value, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *x_velocity, gr_float *y_velocity, gr_float *z_velocity, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg, gr_float *volorg, gr_float *H2Oice, - gr_float *e_density, gr_float *metal_density, gr_float *dust_density, - gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, - gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, - gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, - gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, - gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, - gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, gr_float *RT_HDI_dissociation_rate, - gr_float *RT_CI_ionization_rate, gr_float *RT_OI_ionization_rate, - gr_float *RT_CO_dissociation_rate, gr_float *RT_OH_dissociation_rate, gr_float *RT_H2O_dissociation_rate, - gr_float *H2_self_shielding_length) __attribute__ ((deprecated)); - int calculate_cooling_time(code_units *my_units, grackle_field_data *my_fields, gr_float *cooling_time); @@ -103,34 +71,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, grackle_field_data *my_fields, gr_float *cooling_time); -int _calculate_cooling_time(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *x_velocity, gr_float *y_velocity, gr_float *z_velocity, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg, gr_float *volorg, gr_float *H2Oice, - gr_float *e_density, gr_float *metal_density, gr_float *dust_density, - gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, - gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, - gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, - gr_float *cooling_time, gr_float *RT_heating_rate, - gr_float *volumetric_heating_rate, gr_float *specific_heating_rate) __attribute__ ((deprecated)); - int calculate_dust_temperature(code_units *my_units, grackle_field_data *my_fields, gr_float *dust_temperature); @@ -151,29 +91,6 @@ int local_calculate_gamma(chemistry_data *my_chemistry, grackle_field_data *my_fields, gr_float *my_gamma); -int _calculate_gamma(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg, gr_float *volorg, gr_float *H2Oice, - gr_float *e_density, gr_float *metal_density, - gr_float *my_gamma) __attribute__ ((deprecated)); - int calculate_pressure(code_units *my_units, grackle_field_data *my_fields, gr_float *pressure); @@ -184,29 +101,6 @@ int local_calculate_pressure(chemistry_data *my_chemistry, grackle_field_data *my_fields, gr_float *pressure); -int _calculate_pressure(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg, gr_float *volorg, gr_float *H2Oice, - gr_float *e_density, gr_float *metal_density, - gr_float *pressure) __attribute__ ((deprecated)); - int calculate_temperature(code_units *my_units, grackle_field_data *my_fields, gr_float *temperature); @@ -217,61 +111,10 @@ int local_calculate_temperature(chemistry_data *my_chemistry, grackle_field_data *my_fields, gr_float *temperature); -int _calculate_temperature(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg, gr_float *volorg, gr_float *H2Oice, - gr_float *e_density, gr_float *metal_density, - gr_float *temperature) __attribute__ ((deprecated)); - int free_chemistry_data(void); int local_free_chemistry_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); grackle_version get_grackle_version(void); -// Below, we conditionally define a handful of deprecated functions to maintain -// backwards compatibility. These functions were deprecated because externally -// visible identifiers that begin with an underscore invoke undefined behavior - -#ifndef OMIT_LEGACY_INTERNAL_GRACKLE_FUNC - -#warning "The legacy functions, _initialize_chemistry_data, _set_default_chemistry_parameters & _free_chemistry_data will be removed after version 3.2. To avoid defining these function (and this message) define the OMIT_LEGACY_INTERNAL_GRACKLE_FUNC macro." - -inline __attribute__((deprecated)) chemistry_data -_set_default_chemistry_parameters(void) { - chemistry_data my_chemistry; - local_initialize_chemistry_parameters(&my_chemistry); - return my_chemistry; -} - -inline __attribute__((deprecated)) int -_initialize_chemistry_data(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units) -{ return local_initialize_chemistry_data(my_chemistry, my_rates, my_units); } - -inline __attribute__((deprecated)) int -_free_chemistry_data (chemistry_data *my_chemistry, - chemistry_data_storage *my_rates) -{ return local_free_chemistry_data(my_chemistry, my_rates); } - -#endif /* OMIT_LEGACY_INTERNAL_GRACKLE_FUNC */ - #endif diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index d79b1dae..c9fcdd24 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -730,138 +730,6 @@ int local_solve_chemistry(chemistry_data *my_chemistry, } -int _solve_chemistry(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units, double dt_value, double dx_value, - int grid_rank, int *grid_dimension, - int *grid_start, int *grid_end, - gr_float *density, gr_float *internal_energy, - gr_float *x_velocity, gr_float *y_velocity, gr_float *z_velocity, - gr_float *HI_density, gr_float *HII_density, gr_float *HM_density, - gr_float *HeI_density, gr_float *HeII_density, gr_float *HeIII_density, - gr_float *H2I_density, gr_float *H2II_density, - gr_float *DI_density, gr_float *DII_density, gr_float *HDI_density, - gr_float *DM_density, gr_float *HDII_density, gr_float *HeHII_density, - gr_float *CI_density, gr_float *CII_density, gr_float *CO_density, gr_float *CO2_density, - gr_float *OI_density, gr_float *OH_density, gr_float *H2O_density, gr_float *O2_density, - gr_float *SiI_density, gr_float *SiOI_density, gr_float *SiO2I_density, - gr_float *CH_density, gr_float *CH2_density, gr_float *COII_density, gr_float *OII_density, - gr_float *OHII_density, gr_float *H2OII_density, gr_float *H3OII_density, gr_float *O2II_density, - gr_float *Mg_density, gr_float *Al_density, gr_float *S_density, gr_float *Fe_density, - gr_float *SiM_density, gr_float *FeM_density, gr_float *Mg2SiO4_density, gr_float *MgSiO3_density, gr_float *Fe3O4_density, - gr_float *AC_density, gr_float *SiO2D_density, gr_float *MgO_density, gr_float *FeS_density, gr_float *Al2O3_density, - gr_float *reforg_density, gr_float *volorg_density, gr_float *H2Oice_density, - gr_float *e_density, gr_float *metal_density, gr_float *dust_density, - gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, - gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, - gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, - gr_float *volumetric_heating_rate, gr_float *specific_heating_rate, - gr_float *RT_heating_rate, gr_float *RT_HI_ionization_rate, gr_float *RT_HeI_ionization_rate, - gr_float *RT_HeII_ionization_rate, gr_float *RT_H2_dissociation_rate, gr_float *RT_HDI_dissociation_rate, - gr_float *RT_CI_ionization_rate, gr_float *RT_OI_ionization_rate, - gr_float *RT_CO_dissociation_rate, gr_float *RT_OH_dissociation_rate, gr_float *RT_H2O_dissociation_rate, - gr_float *H2_self_shielding_length) -{ - - grackle_field_data my_fields; - my_fields.grid_dx = dx_value; - my_fields.grid_rank = grid_rank; - my_fields.grid_dimension = grid_dimension; - my_fields.grid_start = grid_start; - my_fields.grid_end = grid_end; - my_fields.density = density; - my_fields.internal_energy = internal_energy; - my_fields.x_velocity = x_velocity; - my_fields.y_velocity = y_velocity; - my_fields.z_velocity = z_velocity; - my_fields.HI_density = HI_density; - my_fields.HII_density = HII_density; - my_fields.HM_density = HM_density; - my_fields.HeI_density = HeI_density; - my_fields.HeII_density = HeII_density; - my_fields.HeIII_density = HeIII_density; - my_fields.H2I_density = H2I_density; - my_fields.H2II_density = H2II_density; - my_fields.DI_density = DI_density; - my_fields.DII_density = DII_density; - my_fields.HDI_density = HDI_density; - my_fields.DM_density = DM_density; - my_fields.HDII_density = HDII_density; - my_fields.HeHII_density = HeHII_density; - my_fields.CI_density = CI_density; - my_fields.CII_density = CII_density; - my_fields.CO_density = CO_density; - my_fields.CO2_density = CO2_density; - my_fields.OI_density = OI_density; - my_fields.OH_density = OH_density; - my_fields.H2O_density = H2O_density; - my_fields.O2_density = O2_density; - my_fields.SiI_density = SiI_density; - my_fields.SiOI_density = SiOI_density; - my_fields.SiO2I_density = SiO2I_density; - my_fields.CH_density = CH_density; - my_fields.CH2_density = CH2_density; - my_fields.COII_density = COII_density; - my_fields.OII_density = OII_density; - my_fields.OHII_density = OHII_density; - my_fields.H2OII_density = H2OII_density; - my_fields.H3OII_density = H3OII_density; - my_fields.O2II_density = O2II_density; - my_fields.Mg_density = Mg_density; - my_fields.Al_density = Al_density; - my_fields.S_density = S_density; - my_fields.Fe_density = Fe_density; - my_fields.SiM_density = SiM_density; - my_fields.FeM_density = FeM_density; - my_fields.Mg2SiO4_density = Mg2SiO4_density; - my_fields.MgSiO3_density = MgSiO3_density; - my_fields.Fe3O4_density = Fe3O4_density; - my_fields.AC_density = AC_density; - my_fields.SiO2D_density = SiO2D_density; - my_fields.MgO_density = MgO_density; - my_fields.FeS_density = FeS_density; - my_fields.Al2O3_density = Al2O3_density; - my_fields.reforg_density = reforg_density; - my_fields.volorg_density = volorg_density; - my_fields.H2Oice_density = H2Oice_density; - my_fields.e_density = e_density; - my_fields.metal_density = metal_density; - my_fields.dust_density = dust_density; - my_fields.metal_loc = metal_loc; - my_fields.metal_C13 = metal_C13; - my_fields.metal_C20 = metal_C20; - my_fields.metal_C25 = metal_C25; - my_fields.metal_C30 = metal_C30; - my_fields.metal_F13 = metal_F13; - my_fields.metal_F15 = metal_F15; - my_fields.metal_F50 = metal_F50; - my_fields.metal_F80 = metal_F80; - my_fields.metal_P170 = metal_P170; - my_fields.metal_P200 = metal_P200; - my_fields.metal_Y19 = metal_Y19; - my_fields.volumetric_heating_rate = volumetric_heating_rate; - my_fields.specific_heating_rate = specific_heating_rate; - my_fields.RT_heating_rate = RT_heating_rate; - my_fields.RT_HI_ionization_rate = RT_HI_ionization_rate; - my_fields.RT_HeI_ionization_rate = RT_HeI_ionization_rate; - my_fields.RT_HeII_ionization_rate = RT_HeII_ionization_rate; - my_fields.RT_H2_dissociation_rate = RT_H2_dissociation_rate; - my_fields.RT_HDI_dissociation_rate = RT_HDI_dissociation_rate; - my_fields.RT_CI_ionization_rate = RT_CI_ionization_rate; - my_fields.RT_OI_ionization_rate = RT_OI_ionization_rate; - my_fields.RT_CO_dissociation_rate = RT_CO_dissociation_rate; - my_fields.RT_OH_dissociation_rate = RT_OH_dissociation_rate; - my_fields.RT_H2O_dissociation_rate = RT_H2O_dissociation_rate; - my_fields.H2_self_shielding_length = H2_self_shielding_length; - - if (local_solve_chemistry(my_chemistry, my_rates, - my_units, &my_fields, dt_value) == FAIL) { - fprintf(stderr, "Error in local_solve_chemistry.\n"); - return FAIL; - } - return SUCCESS; -} - int solve_chemistry(code_units *my_units, grackle_field_data *my_fields, double dt_value) diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 2aa4dea5..b8b23716 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -194,12 +194,6 @@ cdef extern from "grackle_types.h": const char* branch; const char* revision; -# define a macro to omit legacy grackle function defined in grackle.h -cdef extern from *: - """ - #define OMIT_LEGACY_INTERNAL_GRACKLE_FUNC - """ - cdef extern from "grackle.h": int local_initialize_chemistry_parameters(c_chemistry_data *my_chemistry) From a9a9220a7d6c66c6ce56288bcdf07ea383e19c55 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 15 Mar 2024 09:53:05 +0000 Subject: [PATCH 051/151] Remove OTHER_DEFINES from make file. --- src/clib/Make.config.assemble | 3 +-- src/clib/Makefile | 7 ------- 2 files changed, 1 insertion(+), 9 deletions(-) diff --git a/src/clib/Make.config.assemble b/src/clib/Make.config.assemble index 052634ca..bd236acc 100644 --- a/src/clib/Make.config.assemble +++ b/src/clib/Make.config.assemble @@ -193,8 +193,7 @@ LDOUTPUT_FLAGS = $(ASSEMBLE_LDOUTPUT_FLAGS) DEFINES = $(MACH_DEFINES) \ - $(ASSEMBLE_IO_DEFINES) \ - $(OTHER_DEFINES) + $(ASSEMBLE_IO_DEFINES) INCLUDES = $(MACH_INCLUDES) \ $(MAKEFILE_INCLUDES) -I. diff --git a/src/clib/Makefile b/src/clib/Makefile index 7659aa45..74b46054 100644 --- a/src/clib/Makefile +++ b/src/clib/Makefile @@ -72,13 +72,6 @@ include $(MAKE_CONFIG_OVERRIDE) -include $(GRACKLE_DIR)/Make.mach.$(CONFIG_MACHINE) -include $(HOME)/.grackle/Make.mach.$(CONFIG_MACHINE) -#----------------------------------------------------------------------- -# OTHER_DEFINES is used to specify a macro indicating that legacy -# functions defined inline in the main header file should be omitted -# while compiling the library -#----------------------------------------------------------------------- -OTHER_DEFINES = - #----------------------------------------------------------------------- # Make.config.assemble takes the settings in the Make.config.settings # and Make.config.override, and generates the appropriate make variables From 3ad0254c0026585fe3d84fe47cc6d3ab5f51fba5 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 20 Mar 2024 12:58:11 +0000 Subject: [PATCH 052/151] Fix wild, loose commas. --- src/clib/calculate_cooling_time.c | 2 +- src/clib/solve_rate_cool_g.F | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 83d47c49..f0b51c18 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -341,7 +341,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->specific_heating_rate, &my_chemistry->use_temperature_floor, &my_chemistry->temperature_floor_scalar, - my_fields->temperature_floor, + my_fields->temperature_floor ,&my_chemistry->metal_chemistry ,&my_chemistry->grain_growth , my_fields->DM_density diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 68035860..c7ac94f6 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -46,7 +46,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, - & , imchem, igrgr + & imchem, igrgr & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 From b2ff6c1cde197db960861eafee183e969530ab77 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 20 Mar 2024 13:49:42 +0000 Subject: [PATCH 053/151] Make commas consistent in c files. --- src/clib/calculate_cooling_time.c | 510 ++++++++++----------- src/clib/solve_chemistry.c | 706 +++++++++++++++--------------- 2 files changed, 608 insertions(+), 608 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index f0b51c18..7e8c9c0d 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -75,65 +75,65 @@ extern void FORTRAN_NAME(cool_multi_time_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iTfloor, gr_float *Tfloor_scalar, gr_float *Tfloor, - int *imchem, int *igrgr - , gr_float *DM, gr_float *HDII, gr_float *HeHII - , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 - , gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2 - , gr_float *SiI, gr_float *SiOI, gr_float *SiO2I - , gr_float *CH, gr_float *CH2, gr_float *COII, gr_float *OII - , gr_float *OHII, gr_float *H2OII, gr_float *H3OII, gr_float *O2II - , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe - , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 - , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 - , gr_float *reforg, gr_float *volorg, gr_float *H2Oice - , double *cieY06 - , int *LH2_N, int *LH2_Size - , double *LH2_D, double *LH2_T, double *LH2_H - , double *LH2_dD, double *LH2_dT, double *LH2_dH, double *LH2_L - , int *LHD_N, int *LHD_Size - , double *LHD_D, double *LHD_T, double *LHD_H - , double *LHD_dD, double *LHD_dT, double *LHD_dH, double *LHD_L - , int *LCI_N, int *LCI_Size - , double *LCI_D, double *LCI_T, double *LCI_H - , double *LCI_dD, double *LCI_dT, double *LCI_dH, double *LCI_L - , int *LCII_N, int *LCII_Size - , double *LCII_D, double *LCII_T, double *LCII_H - , double *LCII_dD, double *LCII_dT, double *LCII_dH, double *LCII_L - , int *LOI_N, int *LOI_Size - , double *LOI_D, double *LOI_T, double *LOI_H - , double *LOI_dD, double *LOI_dT, double *LOI_dH, double *LOI_L - , int *LCO_N, int *LCO_Size - , double *LCO_D, double *LCO_T, double *LCO_H - , double *LCO_dD, double *LCO_dT, double *LCO_dH, double *LCO_L - , int *LOH_N, int *LOH_Size - , double *LOH_D, double *LOH_T, double *LOH_H - , double *LOH_dD, double *LOH_dT, double *LOH_dH, double *LOH_L - , int *LH2O_N, int *LH2O_Size - , double *LH2O_D, double *LH2O_T, double *LH2O_H - , double *LH2O_dD, double *LH2O_dT, double *LH2O_dH, double *LH2O_L - , int *alphap_N, int *alphap_Size - , double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT - , double *alphap_Data - , int *grain_N, int *grain_Size - , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT - , double *Tgrain, double *Ograin, double *Lgrain - , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub - , gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30 - , gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80 - , gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19 - , int *SN0_N - , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 - , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 - , double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice - , double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4 - , double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3 - , double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice - , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td - , double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4 - , double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3 - , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice - , double *gasgr2a, double *gamma_isrf2a - , int *iisrffield, gr_float* isrf_habing); + int *imchem, int *igrgr, + gr_float *DM, gr_float *HDII, gr_float *HeHII, + gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2, + gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2, + gr_float *SiI, gr_float *SiOI, gr_float *SiO2I, + gr_float *CH, gr_float *CH2, gr_float *COII, gr_float *OII, + gr_float *OHII, gr_float *H2OII, gr_float *H3OII, gr_float *O2II, + gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe, + gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4, + gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, + double *cieY06, + int *LH2_N, int *LH2_Size, + double *LH2_D, double *LH2_T, double *LH2_H, + double *LH2_dD, double *LH2_dT, double *LH2_dH, double *LH2_L, + int *LHD_N, int *LHD_Size, + double *LHD_D, double *LHD_T, double *LHD_H, + double *LHD_dD, double *LHD_dT, double *LHD_dH, double *LHD_L, + int *LCI_N, int *LCI_Size, + double *LCI_D, double *LCI_T, double *LCI_H, + double *LCI_dD, double *LCI_dT, double *LCI_dH, double *LCI_L, + int *LCII_N, int *LCII_Size, + double *LCII_D, double *LCII_T, double *LCII_H, + double *LCII_dD, double *LCII_dT, double *LCII_dH, double *LCII_L, + int *LOI_N, int *LOI_Size, + double *LOI_D, double *LOI_T, double *LOI_H, + double *LOI_dD, double *LOI_dT, double *LOI_dH, double *LOI_L, + int *LCO_N, int *LCO_Size, + double *LCO_D, double *LCO_T, double *LCO_H, + double *LCO_dD, double *LCO_dT, double *LCO_dH, double *LCO_L, + int *LOH_N, int *LOH_Size, + double *LOH_D, double *LOH_T, double *LOH_H, + double *LOH_dD, double *LOH_dT, double *LOH_dH, double *LOH_L, + int *LH2O_N, int *LH2O_Size, + double *LH2O_D, double *LH2O_T, double *LH2O_H, + double *LH2O_dD, double *LH2O_dT, double *LH2O_dH, double *LH2O_L, + int *alphap_N, int *alphap_Size, + double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT, + double *alphap_Data, + int *grain_N, int *grain_Size, + double *grain_D, double *grain_T, double *grain_dD, double *grain_dT, + double *Tgrain, double *Ograin, double *Lgrain, + int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub, + gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, + gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, + gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, + int *SN0_N, + double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4, + double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3, + double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice, + double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4, + double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3, + double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice, + int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td, + double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4, + double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3, + double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice, + double *gasgr2a, double *gamma_isrf2a, + int *iisrffield, gr_float* isrf_habing); int local_calculate_cooling_time(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -341,202 +341,202 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->specific_heating_rate, &my_chemistry->use_temperature_floor, &my_chemistry->temperature_floor_scalar, - my_fields->temperature_floor - ,&my_chemistry->metal_chemistry - ,&my_chemistry->grain_growth - , my_fields->DM_density - , my_fields->HDII_density - , my_fields->HeHII_density - , my_fields->CI_density - , my_fields->CII_density - , my_fields->CO_density - , my_fields->CO2_density - , my_fields->OI_density - , my_fields->OH_density - , my_fields->H2O_density - , my_fields->O2_density - , my_fields->SiI_density - , my_fields->SiOI_density - , my_fields->SiO2I_density - , my_fields->CH_density - , my_fields->CH2_density - , my_fields->COII_density - , my_fields->OII_density - , my_fields->OHII_density - , my_fields->H2OII_density - , my_fields->H3OII_density - , my_fields->O2II_density - , my_fields->Mg_density - , my_fields->Al_density - , my_fields->S_density - , my_fields->Fe_density - , my_fields->SiM_density - , my_fields->FeM_density - , my_fields->Mg2SiO4_density - , my_fields->MgSiO3_density - , my_fields->Fe3O4_density - , my_fields->AC_density - , my_fields->SiO2D_density - , my_fields->MgO_density - , my_fields->FeS_density - , my_fields->Al2O3_density - , my_fields->reforg_density - , my_fields->volorg_density - , my_fields->H2Oice_density - , my_rates->cieY06 - , my_rates->LH2_N - ,&my_rates->LH2_Size - , my_rates->LH2_D - , my_rates->LH2_T - , my_rates->LH2_H - ,&my_rates->LH2_dD - ,&my_rates->LH2_dT - ,&my_rates->LH2_dH - , my_rates->LH2_L - , my_rates->LHD_N - ,&my_rates->LHD_Size - , my_rates->LHD_D - , my_rates->LHD_T - , my_rates->LHD_H - ,&my_rates->LHD_dD - ,&my_rates->LHD_dT - ,&my_rates->LHD_dH - , my_rates->LHD_L - , my_rates->LCI_N - ,&my_rates->LCI_Size - , my_rates->LCI_D - , my_rates->LCI_T - , my_rates->LCI_H - ,&my_rates->LCI_dD - ,&my_rates->LCI_dT - ,&my_rates->LCI_dH - , my_rates->LCI_L - , my_rates->LCII_N - ,&my_rates->LCII_Size - , my_rates->LCII_D - , my_rates->LCII_T - , my_rates->LCII_H - ,&my_rates->LCII_dD - ,&my_rates->LCII_dT - ,&my_rates->LCII_dH - , my_rates->LCII_L - , my_rates->LOI_N - ,&my_rates->LOI_Size - , my_rates->LOI_D - , my_rates->LOI_T - , my_rates->LOI_H - ,&my_rates->LOI_dD - ,&my_rates->LOI_dT - ,&my_rates->LOI_dH - , my_rates->LOI_L - , my_rates->LCO_N - ,&my_rates->LCO_Size - , my_rates->LCO_D - , my_rates->LCO_T - , my_rates->LCO_H - ,&my_rates->LCO_dD - ,&my_rates->LCO_dT - ,&my_rates->LCO_dH - , my_rates->LCO_L - , my_rates->LOH_N - ,&my_rates->LOH_Size - , my_rates->LOH_D - , my_rates->LOH_T - , my_rates->LOH_H - ,&my_rates->LOH_dD - ,&my_rates->LOH_dT - ,&my_rates->LOH_dH - , my_rates->LOH_L - , my_rates->LH2O_N - ,&my_rates->LH2O_Size - , my_rates->LH2O_D - , my_rates->LH2O_T - , my_rates->LH2O_H - ,&my_rates->LH2O_dD - ,&my_rates->LH2O_dT - ,&my_rates->LH2O_dH - , my_rates->LH2O_L - , my_rates->alphap_N - ,&my_rates->alphap_Size - , my_rates->alphap_D - , my_rates->alphap_T - ,&my_rates->alphap_dD - ,&my_rates->alphap_dT - , my_rates->alphap_Data - , my_rates->grain_N - ,&my_rates->grain_Size - , my_rates->grain_D - , my_rates->grain_T - ,&my_rates->grain_dD - ,&my_rates->grain_dT - , my_rates->Tgrain - , my_rates->Ograin - , my_rates->Lgrain - ,&my_chemistry->multi_metals - ,&my_chemistry->metal_abundances - ,&my_chemistry->dust_species - ,&my_chemistry->dust_temperature_multi - ,&my_chemistry->dust_sublimation - , my_fields->metal_loc - , my_fields->metal_C13 - , my_fields->metal_C20 - , my_fields->metal_C25 - , my_fields->metal_C30 - , my_fields->metal_F13 - , my_fields->metal_F15 - , my_fields->metal_F50 - , my_fields->metal_F80 - , my_fields->metal_P170 - , my_fields->metal_P200 - , my_fields->metal_Y19 - ,&my_rates->SN0_N - , my_rates->SN0_fSiM - , my_rates->SN0_fFeM - , my_rates->SN0_fMg2SiO4 - , my_rates->SN0_fMgSiO3 - , my_rates->SN0_fFe3O4 - , my_rates->SN0_fAC - , my_rates->SN0_fSiO2D - , my_rates->SN0_fMgO - , my_rates->SN0_fFeS - , my_rates->SN0_fAl2O3 - , my_rates->SN0_freforg - , my_rates->SN0_fvolorg - , my_rates->SN0_fH2Oice - , my_rates->SN0_r0SiM - , my_rates->SN0_r0FeM - , my_rates->SN0_r0Mg2SiO4 - , my_rates->SN0_r0MgSiO3 - , my_rates->SN0_r0Fe3O4 - , my_rates->SN0_r0AC - , my_rates->SN0_r0SiO2D - , my_rates->SN0_r0MgO - , my_rates->SN0_r0FeS - , my_rates->SN0_r0Al2O3 - , my_rates->SN0_r0reforg - , my_rates->SN0_r0volorg - , my_rates->SN0_r0H2Oice - , my_rates->gr_N - ,&my_rates->gr_Size - ,&my_rates->gr_dT - , my_rates->gr_Td - , my_rates->SN0_kpSiM - , my_rates->SN0_kpFeM - , my_rates->SN0_kpMg2SiO4 - , my_rates->SN0_kpMgSiO3 - , my_rates->SN0_kpFe3O4 - , my_rates->SN0_kpAC - , my_rates->SN0_kpSiO2D - , my_rates->SN0_kpMgO - , my_rates->SN0_kpFeS - , my_rates->SN0_kpAl2O3 - , my_rates->SN0_kpreforg - , my_rates->SN0_kpvolorg - , my_rates->SN0_kpH2Oice - , my_rates->gas_grain2 - ,&my_rates->gamma_isrf2 - , &my_chemistry->use_isrf_field - , my_fields->isrf_habing + my_fields->temperature_floor, + &my_chemistry->metal_chemistry, + &my_chemistry->grain_growth, + my_fields->DM_density, + my_fields->HDII_density, + my_fields->HeHII_density, + my_fields->CI_density, + my_fields->CII_density, + my_fields->CO_density, + my_fields->CO2_density, + my_fields->OI_density, + my_fields->OH_density, + my_fields->H2O_density, + my_fields->O2_density, + my_fields->SiI_density, + my_fields->SiOI_density, + my_fields->SiO2I_density, + my_fields->CH_density, + my_fields->CH2_density, + my_fields->COII_density, + my_fields->OII_density, + my_fields->OHII_density, + my_fields->H2OII_density, + my_fields->H3OII_density, + my_fields->O2II_density, + my_fields->Mg_density, + my_fields->Al_density, + my_fields->S_density, + my_fields->Fe_density, + my_fields->SiM_density, + my_fields->FeM_density, + my_fields->Mg2SiO4_density, + my_fields->MgSiO3_density, + my_fields->Fe3O4_density, + my_fields->AC_density, + my_fields->SiO2D_density, + my_fields->MgO_density, + my_fields->FeS_density, + my_fields->Al2O3_density, + my_fields->reforg_density, + my_fields->volorg_density, + my_fields->H2Oice_density, + my_rates->cieY06, + my_rates->LH2_N, + &my_rates->LH2_Size, + my_rates->LH2_D, + my_rates->LH2_T, + my_rates->LH2_H, + &my_rates->LH2_dD, + &my_rates->LH2_dT, + &my_rates->LH2_dH, + my_rates->LH2_L, + my_rates->LHD_N, + &my_rates->LHD_Size, + my_rates->LHD_D, + my_rates->LHD_T, + my_rates->LHD_H, + &my_rates->LHD_dD, + &my_rates->LHD_dT, + &my_rates->LHD_dH, + my_rates->LHD_L, + my_rates->LCI_N, + &my_rates->LCI_Size, + my_rates->LCI_D, + my_rates->LCI_T, + my_rates->LCI_H, + &my_rates->LCI_dD, + &my_rates->LCI_dT, + &my_rates->LCI_dH, + my_rates->LCI_L, + my_rates->LCII_N, + &my_rates->LCII_Size, + my_rates->LCII_D, + my_rates->LCII_T, + my_rates->LCII_H, + &my_rates->LCII_dD, + &my_rates->LCII_dT, + &my_rates->LCII_dH, + my_rates->LCII_L, + my_rates->LOI_N, + &my_rates->LOI_Size, + my_rates->LOI_D, + my_rates->LOI_T, + my_rates->LOI_H, + &my_rates->LOI_dD, + &my_rates->LOI_dT, + &my_rates->LOI_dH, + my_rates->LOI_L, + my_rates->LCO_N, + &my_rates->LCO_Size, + my_rates->LCO_D, + my_rates->LCO_T, + my_rates->LCO_H, + &my_rates->LCO_dD, + &my_rates->LCO_dT, + &my_rates->LCO_dH, + my_rates->LCO_L, + my_rates->LOH_N, + &my_rates->LOH_Size, + my_rates->LOH_D, + my_rates->LOH_T, + my_rates->LOH_H, + &my_rates->LOH_dD, + &my_rates->LOH_dT, + &my_rates->LOH_dH, + my_rates->LOH_L, + my_rates->LH2O_N, + &my_rates->LH2O_Size, + my_rates->LH2O_D, + my_rates->LH2O_T, + my_rates->LH2O_H, + &my_rates->LH2O_dD, + &my_rates->LH2O_dT, + &my_rates->LH2O_dH, + my_rates->LH2O_L, + my_rates->alphap_N, + &my_rates->alphap_Size, + my_rates->alphap_D, + my_rates->alphap_T, + &my_rates->alphap_dD, + &my_rates->alphap_dT, + my_rates->alphap_Data, + my_rates->grain_N, + &my_rates->grain_Size, + my_rates->grain_D, + my_rates->grain_T, + &my_rates->grain_dD, + &my_rates->grain_dT, + my_rates->Tgrain, + my_rates->Ograin, + my_rates->Lgrain, + &my_chemistry->multi_metals, + &my_chemistry->metal_abundances, + &my_chemistry->dust_species, + &my_chemistry->dust_temperature_multi, + &my_chemistry->dust_sublimation, + my_fields->metal_loc, + my_fields->metal_C13, + my_fields->metal_C20, + my_fields->metal_C25, + my_fields->metal_C30, + my_fields->metal_F13, + my_fields->metal_F15, + my_fields->metal_F50, + my_fields->metal_F80, + my_fields->metal_P170, + my_fields->metal_P200, + my_fields->metal_Y19, + &my_rates->SN0_N, + my_rates->SN0_fSiM, + my_rates->SN0_fFeM, + my_rates->SN0_fMg2SiO4, + my_rates->SN0_fMgSiO3, + my_rates->SN0_fFe3O4, + my_rates->SN0_fAC, + my_rates->SN0_fSiO2D, + my_rates->SN0_fMgO, + my_rates->SN0_fFeS, + my_rates->SN0_fAl2O3, + my_rates->SN0_freforg, + my_rates->SN0_fvolorg, + my_rates->SN0_fH2Oice, + my_rates->SN0_r0SiM, + my_rates->SN0_r0FeM, + my_rates->SN0_r0Mg2SiO4, + my_rates->SN0_r0MgSiO3, + my_rates->SN0_r0Fe3O4, + my_rates->SN0_r0AC, + my_rates->SN0_r0SiO2D, + my_rates->SN0_r0MgO, + my_rates->SN0_r0FeS, + my_rates->SN0_r0Al2O3, + my_rates->SN0_r0reforg, + my_rates->SN0_r0volorg, + my_rates->SN0_r0H2Oice, + my_rates->gr_N, + &my_rates->gr_Size, + &my_rates->gr_dT, + my_rates->gr_Td, + my_rates->SN0_kpSiM, + my_rates->SN0_kpFeM, + my_rates->SN0_kpMg2SiO4, + my_rates->SN0_kpMgSiO3, + my_rates->SN0_kpFe3O4, + my_rates->SN0_kpAC, + my_rates->SN0_kpSiO2D, + my_rates->SN0_kpMgO, + my_rates->SN0_kpFeS, + my_rates->SN0_kpAl2O3, + my_rates->SN0_kpreforg, + my_rates->SN0_kpvolorg, + my_rates->SN0_kpH2Oice, + my_rates->gas_grain2, + &my_rates->gamma_isrf2, + &my_chemistry->use_isrf_field, + my_fields->isrf_habing ); diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 7fb42d91..b0685aa0 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -85,82 +85,82 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iTfloor, gr_float *Tfloor_scalar, gr_float *Tfloor, - int *imchem, int *igrgr - , gr_float *DM, gr_float *HDII, gr_float *HeHII - , gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2 - , gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2 - , gr_float *SiI, gr_float *SiOI, gr_float *SiO2I - , gr_float *CH, gr_float *CH2, gr_float *COII, gr_float *OII - , gr_float *OHII, gr_float *H2OII, gr_float *H3OII, gr_float *O2II - , gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe - , gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4 - , gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3 - , gr_float *reforg, gr_float *volorg, gr_float *H2Oice - , double *k125a, double *k129a, double *k130a, double *k131a, double *k132a - , double *k133a, double *k134a, double *k135a, double *k136a, double *k137a - , double *k148a, double *k149a, double *k150a, double *k151a, double *k152a - , double *k153a - , double *kz15a, double *kz16a, double *kz17a, double *kz18a, double *kz19a - , double *kz20a, double *kz21a, double *kz22a, double *kz23a, double *kz24a - , double *kz25a, double *kz26a, double *kz27a, double *kz28a, double *kz29a - , double *kz30a, double *kz31a, double *kz32a, double *kz33a, double *kz34a - , double *kz35a, double *kz36a, double *kz37a, double *kz38a, double *kz39a - , double *kz40a, double *kz41a, double *kz42a, double *kz43a, double *kz44a - , double *kz45a, double *kz46a, double *kz47a, double *kz48a, double *kz49a - , double *kz50a, double *kz51a, double *kz52a, double *kz53a, double *kz54a - , double *cieY06 - , int *LH2_N, int *LH2_Size - , double *LH2_D, double *LH2_T, double *LH2_H - , double *LH2_dD, double *LH2_dT, double *LH2_dH, double *LH2_L - , int *LHD_N, int *LHD_Size - , double *LHD_D, double *LHD_T, double *LHD_H - , double *LHD_dD, double *LHD_dT, double *LHD_dH, double *LHD_L - , int *LCI_N, int *LCI_Size - , double *LCI_D, double *LCI_T, double *LCI_H - , double *LCI_dD, double *LCI_dT, double *LCI_dH, double *LCI_L - , int *LCII_N, int *LCII_Size - , double *LCII_D, double *LCII_T, double *LCII_H - , double *LCII_dD, double *LCII_dT, double *LCII_dH, double *LCII_L - , int *LOI_N, int *LOI_Size - , double *LOI_D, double *LOI_T, double *LOI_H - , double *LOI_dD, double *LOI_dT, double *LOI_dH, double *LOI_L - , int *LCO_N, int *LCO_Size - , double *LCO_D, double *LCO_T, double *LCO_H - , double *LCO_dD, double *LCO_dT, double *LCO_dH, double *LCO_L - , int *LOH_N, int *LOH_Size - , double *LOH_D, double *LOH_T, double *LOH_H - , double *LOH_dD, double *LOH_dT, double *LOH_dH, double *LOH_L - , int *LH2O_N, int *LH2O_Size - , double *LH2O_D, double *LH2O_T, double *LH2O_H - , double *LH2O_dD, double *LH2O_dT, double *LH2O_dH, double *LH2O_L - , int *alphap_N, int *alphap_Size - , double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT - , double *alphap_Data - , int *grain_N, int *grain_Size - , double *grain_D, double *grain_T, double *grain_dD, double *grain_dT - , double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain - , int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub - , gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30 - , gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80 - , gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19 - , int *SN0_N - , double *SN0_XC , double *SN0_XO, double *SN0_XMg, double *SN0_XAl - , double *SN0_XSi, double *SN0_XS, double *SN0_XFe - , double *SN0_fC , double *SN0_fO, double *SN0_fMg, double *SN0_fAl - , double *SN0_fSi, double *SN0_fS, double *SN0_fFe - , double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4 - , double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3 - , double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice - , double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4 - , double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3 - , double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice - , int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td - , double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4 - , double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3 - , double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice - , double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra - , int *idissHDI, gr_float *kdissHDI, int *iionZ, gr_float *kphCI, gr_float *kphOI - , int *idissZ, gr_float *kdissCO, gr_float *kdissOH, gr_float *kdissH2O, int *iuseH2shield, + int *imchem, int *igrgr, + gr_float *DM, gr_float *HDII, gr_float *HeHII, + gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2, + gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2, + gr_float *SiI, gr_float *SiOI, gr_float *SiO2I, + gr_float *CH, gr_float *CH2, gr_float *COII, gr_float *OII, + gr_float *OHII, gr_float *H2OII, gr_float *H3OII, gr_float *O2II, + gr_float *Mg, gr_float *Al, gr_float *S, gr_float *Fe, + gr_float *SiM, gr_float *FeM, gr_float *Mg2SiO4, gr_float *MgSiO3, gr_float *Fe3O4, + gr_float *AC, gr_float *SiO2D, gr_float *MgO, gr_float *FeS, gr_float *Al2O3, + gr_float *reforg, gr_float *volorg, gr_float *H2Oice, + double *k125a, double *k129a, double *k130a, double *k131a, double *k132a, + double *k133a, double *k134a, double *k135a, double *k136a, double *k137a, + double *k148a, double *k149a, double *k150a, double *k151a, double *k152a, + double *k153a, + double *kz15a, double *kz16a, double *kz17a, double *kz18a, double *kz19a, + double *kz20a, double *kz21a, double *kz22a, double *kz23a, double *kz24a, + double *kz25a, double *kz26a, double *kz27a, double *kz28a, double *kz29a, + double *kz30a, double *kz31a, double *kz32a, double *kz33a, double *kz34a, + double *kz35a, double *kz36a, double *kz37a, double *kz38a, double *kz39a, + double *kz40a, double *kz41a, double *kz42a, double *kz43a, double *kz44a, + double *kz45a, double *kz46a, double *kz47a, double *kz48a, double *kz49a, + double *kz50a, double *kz51a, double *kz52a, double *kz53a, double *kz54a, + double *cieY06, + int *LH2_N, int *LH2_Size, + double *LH2_D, double *LH2_T, double *LH2_H, + double *LH2_dD, double *LH2_dT, double *LH2_dH, double *LH2_L, + int *LHD_N, int *LHD_Size, + double *LHD_D, double *LHD_T, double *LHD_H, + double *LHD_dD, double *LHD_dT, double *LHD_dH, double *LHD_L, + int *LCI_N, int *LCI_Size, + double *LCI_D, double *LCI_T, double *LCI_H, + double *LCI_dD, double *LCI_dT, double *LCI_dH, double *LCI_L, + int *LCII_N, int *LCII_Size, + double *LCII_D, double *LCII_T, double *LCII_H, + double *LCII_dD, double *LCII_dT, double *LCII_dH, double *LCII_L, + int *LOI_N, int *LOI_Size, + double *LOI_D, double *LOI_T, double *LOI_H, + double *LOI_dD, double *LOI_dT, double *LOI_dH, double *LOI_L, + int *LCO_N, int *LCO_Size, + double *LCO_D, double *LCO_T, double *LCO_H, + double *LCO_dD, double *LCO_dT, double *LCO_dH, double *LCO_L, + int *LOH_N, int *LOH_Size, + double *LOH_D, double *LOH_T, double *LOH_H, + double *LOH_dD, double *LOH_dT, double *LOH_dH, double *LOH_L, + int *LH2O_N, int *LH2O_Size, + double *LH2O_D, double *LH2O_T, double *LH2O_H, + double *LH2O_dD, double *LH2O_dT, double *LH2O_dH, double *LH2O_L, + int *alphap_N, int *alphap_Size, + double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT, + double *alphap_Data, + int *grain_N, int *grain_Size, + double *grain_D, double *grain_T, double *grain_dD, double *grain_dT, + double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain, + int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub, + gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, + gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, + gr_float *metal_P170, gr_float *metal_P200, gr_float *metal_Y19, + int *SN0_N, + double *SN0_XC , double *SN0_XO, double *SN0_XMg, double *SN0_XAl, + double *SN0_XSi, double *SN0_XS, double *SN0_XFe, + double *SN0_fC , double *SN0_fO, double *SN0_fMg, double *SN0_fAl, + double *SN0_fSi, double *SN0_fS, double *SN0_fFe, + double *SN0_fSiM, double *SN0_fFeM, double *SN0_fMg2SiO4, double *SN0_fMgSiO3, double *SN0_fFe3O4, + double *SN0_fAC, double *SN0_fSiO2D, double *SN0_fMgO, double *SN0_fFeS, double *SN0_fAl2O3, + double *SN0_freforg , double *SN0_fvolorg , double *SN0_fH2Oice, + double *SN0_r0SiM, double *SN0_r0FeM, double *SN0_r0Mg2SiO4, double *SN0_r0MgSiO3, double *SN0_r0Fe3O4, + double *SN0_r0AC, double *SN0_r0SiO2D, double *SN0_r0MgO, double *SN0_r0FeS, double *SN0_r0Al2O3, + double *SN0_r0reforg , double *SN0_r0volorg , double *SN0_r0H2Oice, + int *gr_N, int *gr_Size, double *gr_dT, double *gr_Td, + double *SN0_kpSiM, double *SN0_kpFeM, double *SN0_kpMg2SiO4, double *SN0_kpMgSiO3, double *SN0_kpFe3O4, + double *SN0_kpAC, double *SN0_kpSiO2D, double *SN0_kpMgO, double *SN0_kpFeS, double *SN0_kpAl2O3, + double *SN0_kpreforg , double *SN0_kpvolorg , double *SN0_kpH2Oice, + double *h2dustSa, double *h2dustCa, double *gasgr2a, double *gamma_isrf2a, double *grogra, + int *idissHDI, gr_float *kdissHDI, int *iionZ, gr_float *kphCI, gr_float *kphOI, + int *idissZ, gr_float *kdissCO, gr_float *kdissOH, gr_float *kdissH2O, int *iuseH2shield, int *iisrffield, gr_float* isrf_habing, int *iH2shieldcustom, gr_float* f_shield_custom, int *itmax, int *exititmax); @@ -442,283 +442,283 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->use_temperature_floor, &my_chemistry->temperature_floor_scalar, my_fields->temperature_floor, - &my_chemistry->metal_chemistry - ,&my_chemistry->grain_growth - , my_fields->DM_density - , my_fields->HDII_density - , my_fields->HeHII_density - , my_fields->CI_density - , my_fields->CII_density - , my_fields->CO_density - , my_fields->CO2_density - , my_fields->OI_density - , my_fields->OH_density - , my_fields->H2O_density - , my_fields->O2_density - , my_fields->SiI_density - , my_fields->SiOI_density - , my_fields->SiO2I_density - , my_fields->CH_density - , my_fields->CH2_density - , my_fields->COII_density - , my_fields->OII_density - , my_fields->OHII_density - , my_fields->H2OII_density - , my_fields->H3OII_density - , my_fields->O2II_density - , my_fields->Mg_density - , my_fields->Al_density - , my_fields->S_density - , my_fields->Fe_density - , my_fields->SiM_density - , my_fields->FeM_density - , my_fields->Mg2SiO4_density - , my_fields->MgSiO3_density - , my_fields->Fe3O4_density - , my_fields->AC_density - , my_fields->SiO2D_density - , my_fields->MgO_density - , my_fields->FeS_density - , my_fields->Al2O3_density - , my_fields->reforg_density - , my_fields->volorg_density - , my_fields->H2Oice_density - , my_rates->k125 - , my_rates->k129 - , my_rates->k130 - , my_rates->k131 - , my_rates->k132 - , my_rates->k133 - , my_rates->k134 - , my_rates->k135 - , my_rates->k136 - , my_rates->k137 - , my_rates->k148 - , my_rates->k149 - , my_rates->k150 - , my_rates->k151 - , my_rates->k152 - , my_rates->k153 - , my_rates->kz15 - , my_rates->kz16 - , my_rates->kz17 - , my_rates->kz18 - , my_rates->kz19 - , my_rates->kz20 - , my_rates->kz21 - , my_rates->kz22 - , my_rates->kz23 - , my_rates->kz24 - , my_rates->kz25 - , my_rates->kz26 - , my_rates->kz27 - , my_rates->kz28 - , my_rates->kz29 - , my_rates->kz30 - , my_rates->kz31 - , my_rates->kz32 - , my_rates->kz33 - , my_rates->kz34 - , my_rates->kz35 - , my_rates->kz36 - , my_rates->kz37 - , my_rates->kz38 - , my_rates->kz39 - , my_rates->kz40 - , my_rates->kz41 - , my_rates->kz42 - , my_rates->kz43 - , my_rates->kz44 - , my_rates->kz45 - , my_rates->kz46 - , my_rates->kz47 - , my_rates->kz48 - , my_rates->kz49 - , my_rates->kz50 - , my_rates->kz51 - , my_rates->kz52 - , my_rates->kz53 - , my_rates->kz54 - , my_rates->cieY06 - , my_rates->LH2_N - ,&my_rates->LH2_Size - , my_rates->LH2_D - , my_rates->LH2_T - , my_rates->LH2_H - ,&my_rates->LH2_dD - ,&my_rates->LH2_dT - ,&my_rates->LH2_dH - , my_rates->LH2_L - , my_rates->LHD_N - ,&my_rates->LHD_Size - , my_rates->LHD_D - , my_rates->LHD_T - , my_rates->LHD_H - ,&my_rates->LHD_dD - ,&my_rates->LHD_dT - ,&my_rates->LHD_dH - , my_rates->LHD_L - , my_rates->LCI_N - ,&my_rates->LCI_Size - , my_rates->LCI_D - , my_rates->LCI_T - , my_rates->LCI_H - ,&my_rates->LCI_dD - ,&my_rates->LCI_dT - ,&my_rates->LCI_dH - , my_rates->LCI_L - , my_rates->LCII_N - ,&my_rates->LCII_Size - , my_rates->LCII_D - , my_rates->LCII_T - , my_rates->LCII_H - ,&my_rates->LCII_dD - ,&my_rates->LCII_dT - ,&my_rates->LCII_dH - , my_rates->LCII_L - , my_rates->LOI_N - ,&my_rates->LOI_Size - , my_rates->LOI_D - , my_rates->LOI_T - , my_rates->LOI_H - ,&my_rates->LOI_dD - ,&my_rates->LOI_dT - ,&my_rates->LOI_dH - , my_rates->LOI_L - , my_rates->LCO_N - ,&my_rates->LCO_Size - , my_rates->LCO_D - , my_rates->LCO_T - , my_rates->LCO_H - ,&my_rates->LCO_dD - ,&my_rates->LCO_dT - ,&my_rates->LCO_dH - , my_rates->LCO_L - , my_rates->LOH_N - ,&my_rates->LOH_Size - , my_rates->LOH_D - , my_rates->LOH_T - , my_rates->LOH_H - ,&my_rates->LOH_dD - ,&my_rates->LOH_dT - ,&my_rates->LOH_dH - , my_rates->LOH_L - , my_rates->LH2O_N - ,&my_rates->LH2O_Size - , my_rates->LH2O_D - , my_rates->LH2O_T - , my_rates->LH2O_H - ,&my_rates->LH2O_dD - ,&my_rates->LH2O_dT - ,&my_rates->LH2O_dH - , my_rates->LH2O_L - , my_rates->alphap_N - ,&my_rates->alphap_Size - , my_rates->alphap_D - , my_rates->alphap_T - ,&my_rates->alphap_dD - ,&my_rates->alphap_dT - , my_rates->alphap_Data - , my_rates->grain_N - ,&my_rates->grain_Size - , my_rates->grain_D - , my_rates->grain_T - ,&my_rates->grain_dD - ,&my_rates->grain_dT - , my_rates->Hgrain - , my_rates->Tgrain - , my_rates->Ograin - , my_rates->Lgrain - ,&my_chemistry->multi_metals - ,&my_chemistry->metal_abundances - ,&my_chemistry->dust_species - ,&my_chemistry->dust_temperature_multi - ,&my_chemistry->dust_sublimation - , my_fields->metal_loc - , my_fields->metal_C13 - , my_fields->metal_C20 - , my_fields->metal_C25 - , my_fields->metal_C30 - , my_fields->metal_F13 - , my_fields->metal_F15 - , my_fields->metal_F50 - , my_fields->metal_F80 - , my_fields->metal_P170 - , my_fields->metal_P200 - , my_fields->metal_Y19 - ,&my_rates->SN0_N - , my_rates->SN0_XC - , my_rates->SN0_XO - , my_rates->SN0_XMg - , my_rates->SN0_XAl - , my_rates->SN0_XSi - , my_rates->SN0_XS - , my_rates->SN0_XFe - , my_rates->SN0_fC - , my_rates->SN0_fO - , my_rates->SN0_fMg - , my_rates->SN0_fAl - , my_rates->SN0_fSi - , my_rates->SN0_fS - , my_rates->SN0_fFe - , my_rates->SN0_fSiM - , my_rates->SN0_fFeM - , my_rates->SN0_fMg2SiO4 - , my_rates->SN0_fMgSiO3 - , my_rates->SN0_fFe3O4 - , my_rates->SN0_fAC - , my_rates->SN0_fSiO2D - , my_rates->SN0_fMgO - , my_rates->SN0_fFeS - , my_rates->SN0_fAl2O3 - , my_rates->SN0_freforg - , my_rates->SN0_fvolorg - , my_rates->SN0_fH2Oice - , my_rates->SN0_r0SiM - , my_rates->SN0_r0FeM - , my_rates->SN0_r0Mg2SiO4 - , my_rates->SN0_r0MgSiO3 - , my_rates->SN0_r0Fe3O4 - , my_rates->SN0_r0AC - , my_rates->SN0_r0SiO2D - , my_rates->SN0_r0MgO - , my_rates->SN0_r0FeS - , my_rates->SN0_r0Al2O3 - , my_rates->SN0_r0reforg - , my_rates->SN0_r0volorg - , my_rates->SN0_r0H2Oice - , my_rates->gr_N - ,&my_rates->gr_Size - ,&my_rates->gr_dT - , my_rates->gr_Td - , my_rates->SN0_kpSiM - , my_rates->SN0_kpFeM - , my_rates->SN0_kpMg2SiO4 - , my_rates->SN0_kpMgSiO3 - , my_rates->SN0_kpFe3O4 - , my_rates->SN0_kpAC - , my_rates->SN0_kpSiO2D - , my_rates->SN0_kpMgO - , my_rates->SN0_kpFeS - , my_rates->SN0_kpAl2O3 - , my_rates->SN0_kpreforg - , my_rates->SN0_kpvolorg - , my_rates->SN0_kpH2Oice - , my_rates->h2dustS - , my_rates->h2dustC - , my_rates->gas_grain2 - ,&my_rates->gamma_isrf2 - , my_rates->grain_growth_rate - ,&my_chemistry->radiative_transfer_HDI_diss - , my_fields->RT_HDI_dissociation_rate - ,&my_chemistry->radiative_transfer_metal_ion - , my_fields->RT_CI_ionization_rate - , my_fields->RT_OI_ionization_rate - ,&my_chemistry->radiative_transfer_metal_diss - , my_fields->RT_CO_dissociation_rate - , my_fields->RT_OH_dissociation_rate - , my_fields->RT_H2O_dissociation_rate - ,&my_chemistry->radiative_transfer_use_H2_shielding, + &my_chemistry->metal_chemistry, + &my_chemistry->grain_growth, + my_fields->DM_density, + my_fields->HDII_density, + my_fields->HeHII_density, + my_fields->CI_density, + my_fields->CII_density, + my_fields->CO_density, + my_fields->CO2_density, + my_fields->OI_density, + my_fields->OH_density, + my_fields->H2O_density, + my_fields->O2_density, + my_fields->SiI_density, + my_fields->SiOI_density, + my_fields->SiO2I_density, + my_fields->CH_density, + my_fields->CH2_density, + my_fields->COII_density, + my_fields->OII_density, + my_fields->OHII_density, + my_fields->H2OII_density, + my_fields->H3OII_density, + my_fields->O2II_density, + my_fields->Mg_density, + my_fields->Al_density, + my_fields->S_density, + my_fields->Fe_density, + my_fields->SiM_density, + my_fields->FeM_density, + my_fields->Mg2SiO4_density, + my_fields->MgSiO3_density, + my_fields->Fe3O4_density, + my_fields->AC_density, + my_fields->SiO2D_density, + my_fields->MgO_density, + my_fields->FeS_density, + my_fields->Al2O3_density, + my_fields->reforg_density, + my_fields->volorg_density, + my_fields->H2Oice_density, + my_rates->k125, + my_rates->k129, + my_rates->k130, + my_rates->k131, + my_rates->k132, + my_rates->k133, + my_rates->k134, + my_rates->k135, + my_rates->k136, + my_rates->k137, + my_rates->k148, + my_rates->k149, + my_rates->k150, + my_rates->k151, + my_rates->k152, + my_rates->k153, + my_rates->kz15, + my_rates->kz16, + my_rates->kz17, + my_rates->kz18, + my_rates->kz19, + my_rates->kz20, + my_rates->kz21, + my_rates->kz22, + my_rates->kz23, + my_rates->kz24, + my_rates->kz25, + my_rates->kz26, + my_rates->kz27, + my_rates->kz28, + my_rates->kz29, + my_rates->kz30, + my_rates->kz31, + my_rates->kz32, + my_rates->kz33, + my_rates->kz34, + my_rates->kz35, + my_rates->kz36, + my_rates->kz37, + my_rates->kz38, + my_rates->kz39, + my_rates->kz40, + my_rates->kz41, + my_rates->kz42, + my_rates->kz43, + my_rates->kz44, + my_rates->kz45, + my_rates->kz46, + my_rates->kz47, + my_rates->kz48, + my_rates->kz49, + my_rates->kz50, + my_rates->kz51, + my_rates->kz52, + my_rates->kz53, + my_rates->kz54, + my_rates->cieY06, + my_rates->LH2_N, + &my_rates->LH2_Size, + my_rates->LH2_D, + my_rates->LH2_T, + my_rates->LH2_H, + &my_rates->LH2_dD, + &my_rates->LH2_dT, + &my_rates->LH2_dH, + my_rates->LH2_L, + my_rates->LHD_N, + &my_rates->LHD_Size, + my_rates->LHD_D, + my_rates->LHD_T, + my_rates->LHD_H, + &my_rates->LHD_dD, + &my_rates->LHD_dT, + &my_rates->LHD_dH, + my_rates->LHD_L, + my_rates->LCI_N, + &my_rates->LCI_Size, + my_rates->LCI_D, + my_rates->LCI_T, + my_rates->LCI_H, + &my_rates->LCI_dD, + &my_rates->LCI_dT, + &my_rates->LCI_dH, + my_rates->LCI_L, + my_rates->LCII_N, + &my_rates->LCII_Size, + my_rates->LCII_D, + my_rates->LCII_T, + my_rates->LCII_H, + &my_rates->LCII_dD, + &my_rates->LCII_dT, + &my_rates->LCII_dH, + my_rates->LCII_L, + my_rates->LOI_N, + &my_rates->LOI_Size, + my_rates->LOI_D, + my_rates->LOI_T, + my_rates->LOI_H, + &my_rates->LOI_dD, + &my_rates->LOI_dT, + &my_rates->LOI_dH, + my_rates->LOI_L, + my_rates->LCO_N, + &my_rates->LCO_Size, + my_rates->LCO_D, + my_rates->LCO_T, + my_rates->LCO_H, + &my_rates->LCO_dD, + &my_rates->LCO_dT, + &my_rates->LCO_dH, + my_rates->LCO_L, + my_rates->LOH_N, + &my_rates->LOH_Size, + my_rates->LOH_D, + my_rates->LOH_T, + my_rates->LOH_H, + &my_rates->LOH_dD, + &my_rates->LOH_dT, + &my_rates->LOH_dH, + my_rates->LOH_L, + my_rates->LH2O_N, + &my_rates->LH2O_Size, + my_rates->LH2O_D, + my_rates->LH2O_T, + my_rates->LH2O_H, + &my_rates->LH2O_dD, + &my_rates->LH2O_dT, + &my_rates->LH2O_dH, + my_rates->LH2O_L, + my_rates->alphap_N, + &my_rates->alphap_Size, + my_rates->alphap_D, + my_rates->alphap_T, + &my_rates->alphap_dD, + &my_rates->alphap_dT, + my_rates->alphap_Data, + my_rates->grain_N, + &my_rates->grain_Size, + my_rates->grain_D, + my_rates->grain_T, + &my_rates->grain_dD, + &my_rates->grain_dT, + my_rates->Hgrain, + my_rates->Tgrain, + my_rates->Ograin, + my_rates->Lgrain, + &my_chemistry->multi_metals, + &my_chemistry->metal_abundances, + &my_chemistry->dust_species, + &my_chemistry->dust_temperature_multi, + &my_chemistry->dust_sublimation, + my_fields->metal_loc, + my_fields->metal_C13, + my_fields->metal_C20, + my_fields->metal_C25, + my_fields->metal_C30, + my_fields->metal_F13, + my_fields->metal_F15, + my_fields->metal_F50, + my_fields->metal_F80, + my_fields->metal_P170, + my_fields->metal_P200, + my_fields->metal_Y19, + &my_rates->SN0_N, + my_rates->SN0_XC, + my_rates->SN0_XO, + my_rates->SN0_XMg, + my_rates->SN0_XAl, + my_rates->SN0_XSi, + my_rates->SN0_XS, + my_rates->SN0_XFe, + my_rates->SN0_fC, + my_rates->SN0_fO, + my_rates->SN0_fMg, + my_rates->SN0_fAl, + my_rates->SN0_fSi, + my_rates->SN0_fS, + my_rates->SN0_fFe, + my_rates->SN0_fSiM, + my_rates->SN0_fFeM, + my_rates->SN0_fMg2SiO4, + my_rates->SN0_fMgSiO3, + my_rates->SN0_fFe3O4, + my_rates->SN0_fAC, + my_rates->SN0_fSiO2D, + my_rates->SN0_fMgO, + my_rates->SN0_fFeS, + my_rates->SN0_fAl2O3, + my_rates->SN0_freforg, + my_rates->SN0_fvolorg, + my_rates->SN0_fH2Oice, + my_rates->SN0_r0SiM, + my_rates->SN0_r0FeM, + my_rates->SN0_r0Mg2SiO4, + my_rates->SN0_r0MgSiO3, + my_rates->SN0_r0Fe3O4, + my_rates->SN0_r0AC, + my_rates->SN0_r0SiO2D, + my_rates->SN0_r0MgO, + my_rates->SN0_r0FeS, + my_rates->SN0_r0Al2O3, + my_rates->SN0_r0reforg, + my_rates->SN0_r0volorg, + my_rates->SN0_r0H2Oice, + my_rates->gr_N, + &my_rates->gr_Size, + &my_rates->gr_dT, + my_rates->gr_Td, + my_rates->SN0_kpSiM, + my_rates->SN0_kpFeM, + my_rates->SN0_kpMg2SiO4, + my_rates->SN0_kpMgSiO3, + my_rates->SN0_kpFe3O4, + my_rates->SN0_kpAC, + my_rates->SN0_kpSiO2D, + my_rates->SN0_kpMgO, + my_rates->SN0_kpFeS, + my_rates->SN0_kpAl2O3, + my_rates->SN0_kpreforg, + my_rates->SN0_kpvolorg, + my_rates->SN0_kpH2Oice, + my_rates->h2dustS, + my_rates->h2dustC, + my_rates->gas_grain2, + &my_rates->gamma_isrf2, + my_rates->grain_growth_rate, + &my_chemistry->radiative_transfer_HDI_diss, + my_fields->RT_HDI_dissociation_rate, + &my_chemistry->radiative_transfer_metal_ion, + my_fields->RT_CI_ionization_rate, + my_fields->RT_OI_ionization_rate, + &my_chemistry->radiative_transfer_metal_diss, + my_fields->RT_CO_dissociation_rate, + my_fields->RT_OH_dissociation_rate, + my_fields->RT_H2O_dissociation_rate, + &my_chemistry->radiative_transfer_use_H2_shielding, &my_chemistry->use_isrf_field, my_fields->isrf_habing, &my_chemistry->H2_custom_shielding, From d19dc6200ca44e3b616dde6729707b71bad8f7c7 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 22 Mar 2024 12:12:47 +0000 Subject: [PATCH 054/151] Initialize some size pointers we always need. --- src/clib/calc_rates_dust.c | 4 +++- src/clib/calc_rates_metal.c | 19 ++++++++++--------- 2 files changed, 13 insertions(+), 10 deletions(-) diff --git a/src/clib/calc_rates_dust.c b/src/clib/calc_rates_dust.c index edc4f3af..0b41fe5d 100644 --- a/src/clib/calc_rates_dust.c +++ b/src/clib/calc_rates_dust.c @@ -168,6 +168,9 @@ int calc_rates_dust(chemistry_data *my_chemistry, // d_logttt = log(d_ttt); // d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); + my_rates->gr_N = calloc(2, sizeof(int)); + my_rates->grain_N = calloc(2, sizeof(int)); + if (ispecies == 0) return SUCCESS; @@ -289,7 +292,6 @@ int calc_rates_dust(chemistry_data *my_chemistry, dTd = 0.1000000; Nmom = 4; - my_rates->gr_N = malloc(2 * sizeof(int)); my_rates->gr_Td = malloc(NTd * Nmom * sizeof(double)); my_rates->gr_Size = NTd * Nmom; diff --git a/src/clib/calc_rates_metal.c b/src/clib/calc_rates_metal.c index c9a8f5ee..6907025e 100644 --- a/src/clib/calc_rates_metal.c +++ b/src/clib/calc_rates_metal.c @@ -209,6 +209,16 @@ int calc_rates_metal(chemistry_data *my_chemistry, // d_logttt = log(d_ttt); // d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); + my_rates->LH2_N = calloc(3, sizeof(int)); + my_rates->LHD_N = calloc(3, sizeof(int)); + my_rates->LCI_N = calloc(3, sizeof(int)); + my_rates->LCII_N = calloc(3, sizeof(int)); + my_rates->LOI_N = calloc(3, sizeof(int)); + my_rates->LCO_N = calloc(3, sizeof(int)); + my_rates->LOH_N = calloc(3, sizeof(int)); + my_rates->LH2O_N = calloc(3, sizeof(int)); + my_rates->alphap_N = calloc(2, sizeof(int)); // yes, this should be 2 + if (ispecies == 0) return SUCCESS; @@ -643,7 +653,6 @@ int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LH2_N = malloc(3 * sizeof(int)); my_rates->LH2_D = malloc(ND * sizeof(double)); my_rates->LH2_T = malloc(NT * sizeof(double)); my_rates->LH2_H = malloc(NH * sizeof(double)); @@ -856,7 +865,6 @@ int calc_coolrate_HD (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LHD_N = malloc(3 * sizeof(int)); my_rates->LHD_D = malloc(ND * sizeof(double)); my_rates->LHD_T = malloc(NT * sizeof(double)); my_rates->LHD_H = malloc(NH * sizeof(double)); @@ -1101,7 +1109,6 @@ int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LCI_N = malloc(3 * sizeof(int)); my_rates->LCI_D = malloc(ND * sizeof(double)); my_rates->LCI_T = malloc(NT * sizeof(double)); my_rates->LCI_H = malloc(NH * sizeof(double)); @@ -1346,7 +1353,6 @@ int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LCII_N = malloc(3 * sizeof(int)); my_rates->LCII_D = malloc(ND * sizeof(double)); my_rates->LCII_T = malloc(NT * sizeof(double)); my_rates->LCII_H = malloc(NH * sizeof(double)); @@ -1591,7 +1597,6 @@ int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LOI_N = malloc(3 * sizeof(int)); my_rates->LOI_D = malloc(ND * sizeof(double)); my_rates->LOI_T = malloc(NT * sizeof(double)); my_rates->LOI_H = malloc(NH * sizeof(double)); @@ -1749,7 +1754,6 @@ int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LCO_N = malloc(3 * sizeof(int)); my_rates->LCO_D = malloc(ND * sizeof(double)); my_rates->LCO_T = malloc(NT * sizeof(double)); my_rates->LCO_H = malloc(NH * sizeof(double)); @@ -1840,7 +1844,6 @@ int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LOH_N = malloc(3 * sizeof(int)); my_rates->LOH_D = malloc(ND * sizeof(double)); my_rates->LOH_T = malloc(NT * sizeof(double)); my_rates->LOH_H = malloc(NH * sizeof(double)); @@ -1997,7 +2000,6 @@ int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LH2O_N = malloc(3 * sizeof(int)); my_rates->LH2O_D = malloc(ND * sizeof(double)); my_rates->LH2O_T = malloc(NT * sizeof(double)); my_rates->LH2O_H = malloc(NH * sizeof(double)); @@ -2063,7 +2065,6 @@ int calc_opacity_prim (chemistry_data *my_chemistry, chemistry_data_storage *my int iD, iT, itab; double log_rho; - my_rates->alphap_N = malloc(2 * sizeof(int)); my_rates->alphap_D = malloc(ND * sizeof(double)); my_rates->alphap_T = malloc(NT * sizeof(double)); my_rates->alphap_Data = malloc(ND * NT * sizeof(double)); From 14c49962a5d35b6274158db4520b6581dcef4bfe Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 22 Mar 2024 13:06:10 +0000 Subject: [PATCH 055/151] Always initialize primordial opacity. --- src/clib/calc_rates_metal.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/clib/calc_rates_metal.c b/src/clib/calc_rates_metal.c index 6907025e..b98ff7a0 100644 --- a/src/clib/calc_rates_metal.c +++ b/src/clib/calc_rates_metal.c @@ -219,6 +219,9 @@ int calc_rates_metal(chemistry_data *my_chemistry, my_rates->LH2O_N = calloc(3, sizeof(int)); my_rates->alphap_N = calloc(2, sizeof(int)); // yes, this should be 2 + int ifunc; + ifunc = calc_opacity_prim(my_chemistry, my_rates); + if (ispecies == 0) return SUCCESS; @@ -451,8 +454,6 @@ int calc_rates_metal(chemistry_data *my_chemistry, my_rates->kz54[i] = fmax(my_rates->kz54[i], tiny) / kunit; } - int ifunc; - ifunc = calc_coolrate_H2 (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_HD (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_CI (my_chemistry, my_rates, coolunit); @@ -461,7 +462,6 @@ int calc_rates_metal(chemistry_data *my_chemistry, ifunc = calc_coolrate_CO (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_OH (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_H2O(my_chemistry, my_rates, coolunit); - ifunc = calc_opacity_prim(my_chemistry, my_rates); return SUCCESS; } From e6dbd1caf4bef291fa2cacd08e7636c41c897413 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 22 Mar 2024 13:11:30 +0000 Subject: [PATCH 056/151] Fix linting errors, just want to see tests run. --- src/python/examples/freefall_metal_chemistry.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/python/examples/freefall_metal_chemistry.py b/src/python/examples/freefall_metal_chemistry.py index 6207b888..c19a2d6b 100644 --- a/src/python/examples/freefall_metal_chemistry.py +++ b/src/python/examples/freefall_metal_chemistry.py @@ -66,9 +66,9 @@ 'Ni': 28, 'Cu': 29, 'Zn': 30} solar_total_mass = sum(solar_abundance[a] * atomic_mass[a] - for a in solar_abundance) + for a in solar_abundance) solar_metal_mass = sum(solar_abundance[a] * atomic_mass[a] - for a in solar_abundance if a not in ["H", "He"]) + for a in solar_abundance if a not in ["H", "He"]) solar_mass_fraction = \ {a: solar_abundance[a] * atomic_mass[a] / solar_total_mass for a in solar_abundance} @@ -87,6 +87,7 @@ def get_mass_fraction(el, metallicity): fXY_Z = (fXY_1 - fXY_0) * metallicity + fXY_0 return fXY_Z * XY_Z + if __name__=="__main__": current_redshift = 0. From 2f2a25ab877b08c7700e3971aa2937b1f1c59680 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 26 Mar 2024 11:14:34 +0000 Subject: [PATCH 057/151] Remove unused parameter. --- src/clib/grackle_chemistry_data.h | 1 - 1 file changed, 1 deletion(-) diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 8ad5f649..17b70614 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -203,7 +203,6 @@ typedef struct int bremsstrahlung_cooling_rates; //Bremsstrahlung cooling /* flags for alternative rate calculations */ - int use_palla_salpeter_stahler_1983; //Alternative k13dd calculation scheme int use_stancil_lepp_dalgarno_1998; //Alternative calculation scheme for k50-k56 int use_omukai_gas_grain; //Alternative calculation scheme for gas_grain int use_uniform_grain_dist_gamma_isrf; //Alternative calculation scheme for gamma_isrf From e0eb543e254f738d806895454521ccd554d79c5c Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 26 Mar 2024 11:44:21 +0000 Subject: [PATCH 058/151] Remove unused grain opacity variables. --- src/clib/calc_rates_dust.c | 1 - src/clib/calculate_cooling_time.c | 12 ------------ src/clib/cool1d_multi_g.F | 7 ------- src/clib/cool_multi_time_g.F | 10 ---------- src/clib/grackle_chemistry_data.h | 5 ----- src/clib/lookup_cool_rates0d.F | 14 -------------- src/clib/solve_chemistry.c | 13 ------------- src/clib/solve_rate_cool_g.F | 26 -------------------------- 8 files changed, 88 deletions(-) diff --git a/src/clib/calc_rates_dust.c b/src/clib/calc_rates_dust.c index 0b41fe5d..b5cf4d22 100644 --- a/src/clib/calc_rates_dust.c +++ b/src/clib/calc_rates_dust.c @@ -169,7 +169,6 @@ int calc_rates_dust(chemistry_data *my_chemistry, // d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); my_rates->gr_N = calloc(2, sizeof(int)); - my_rates->grain_N = calloc(2, sizeof(int)); if (ispecies == 0) return SUCCESS; diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 7e8c9c0d..13d4f848 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -114,9 +114,6 @@ extern void FORTRAN_NAME(cool_multi_time_g)( int *alphap_N, int *alphap_Size, double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT, double *alphap_Data, - int *grain_N, int *grain_Size, - double *grain_D, double *grain_T, double *grain_dD, double *grain_dT, - double *Tgrain, double *Ograin, double *Lgrain, int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub, gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, @@ -463,15 +460,6 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_rates->alphap_dD, &my_rates->alphap_dT, my_rates->alphap_Data, - my_rates->grain_N, - &my_rates->grain_Size, - my_rates->grain_D, - my_rates->grain_T, - &my_rates->grain_dD, - &my_rates->grain_dT, - my_rates->Tgrain, - my_rates->Ograin, - my_rates->Lgrain, &my_chemistry->multi_metals, &my_chemistry->metal_abundances, &my_chemistry->dust_species, diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index b012512f..24e48c0b 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -84,9 +84,6 @@ subroutine cool1d_multi_g( & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -277,10 +274,6 @@ subroutine cool1d_multi_g( real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) & , alphap_dD, alphap_dT & , alphap_Data(alphap_Size) - integer grain_N(2), grain_Size - real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) - & , grain_dD, grain_dT, Tgrain(grain_Size) - & , Ograin(grain_Size), Lgrain(grain_Size) integer immulti, imabund, idspecies, itdmulti, idsub integer SN0_N real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index e2669ab9..0e79f577 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -72,9 +72,6 @@ subroutine cool_multi_time_g( & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -209,10 +206,6 @@ subroutine cool_multi_time_g( real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) & , alphap_dD, alphap_dT & , alphap_Data(alphap_Size) - integer grain_N(2), grain_Size - real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) - & , grain_dD, grain_dT, Tgrain(grain_Size) - & , Ograin(grain_Size), Lgrain(grain_Size) integer immulti, imabund, idspecies, itdmulti, idsub integer SN0_N real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) @@ -555,9 +548,6 @@ subroutine cool_multi_time_g( & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 diff --git a/src/clib/grackle_chemistry_data.h b/src/clib/grackle_chemistry_data.h index 17b70614..c01ec075 100644 --- a/src/clib/grackle_chemistry_data.h +++ b/src/clib/grackle_chemistry_data.h @@ -534,11 +534,6 @@ typedef struct double *alphap_D, *alphap_T, alphap_dD, alphap_dT; double *alphap_Data; - /* dust opacity */ - int *grain_N, grain_Size; - double *grain_D, *grain_T, grain_dD, grain_dT; - double *Hgrain, *Tgrain, *Ograin, *Lgrain; - /* metal/dust abundance */ int *gr_N, gr_Size; double gr_dT, *gr_Td; diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 3d0292b3..628cb35e 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -96,9 +96,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -365,11 +362,6 @@ subroutine lookup_cool_rates0d(output, dtit, real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) & , alphap_dD, alphap_dT & , alphap_Data(alphap_Size) - integer grain_N(2), grain_Size - real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) - & , grain_dD, grain_dT - & , Hgrain(grain_Size), Tgrain(grain_Size) - & , Ograin(grain_Size), Lgrain(grain_Size) integer immulti, imabund, idspecies, itdmulti, idsub integer SN0_N real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) @@ -591,9 +583,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -684,9 +673,6 @@ subroutine lookup_cool_rates0d(output, dtit, & , kz40 , kz41 , kz42 , kz43 , kz44 & , kz45 , kz46 , kz47 , kz48 , kz49 & , kz50 , kz51 , kz52 , kz53 , kz54 - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index b0685aa0..b9878dec 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -136,9 +136,6 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( int *alphap_N, int *alphap_Size, double *alphap_D, double *alphap_T, double *alphap_dD, double *alphap_dT, double *alphap_Data, - int *grain_N, int *grain_Size, - double *grain_D, double *grain_T, double *grain_dD, double *grain_dT, - double *Hgrain, double *Tgrain, double *Ograin, double *Lgrain, int *immulti, int *imabund, int *idspecies, int *itdmulti, int *idsub, gr_float *metal_loc, gr_float *metal_C13, gr_float *metal_C20, gr_float *metal_C25, gr_float *metal_C30, gr_float *metal_F13, gr_float *metal_F15, gr_float *metal_F50, gr_float *metal_F80, @@ -619,16 +616,6 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_rates->alphap_dD, &my_rates->alphap_dT, my_rates->alphap_Data, - my_rates->grain_N, - &my_rates->grain_Size, - my_rates->grain_D, - my_rates->grain_T, - &my_rates->grain_dD, - &my_rates->grain_dT, - my_rates->Hgrain, - my_rates->Tgrain, - my_rates->Ograin, - my_rates->Lgrain, &my_chemistry->multi_metals, &my_chemistry->metal_abundances, &my_chemistry->dust_species, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index c7ac94f6..bdc85a79 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -97,9 +97,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -358,11 +355,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) & , alphap_dD, alphap_dT & , alphap_Data(alphap_Size) - integer grain_N(2), grain_Size - real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) - & , grain_dD, grain_dT - & , Hgrain(grain_Size), Tgrain(grain_Size) - & , Ograin(grain_Size), Lgrain(grain_Size) integer immulti, imabund, idspecies, itdmulti, idsub integer SN0_N real*8 SN0_XC (SN0_N), SN0_XO(SN0_N), SN0_XMg(SN0_N) @@ -886,9 +878,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -978,9 +967,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kz40 , kz41 , kz42 , kz43 , kz44 & , kz45 , kz46 , kz47 , kz48 , kz49 & , kz50 , kz51 , kz52 , kz53 , kz54 - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -1677,9 +1663,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) @@ -1814,9 +1797,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , alphap_N, alphap_Size & , alphap_D, alphap_T, alphap_dD, alphap_dT & , alphap_Data - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain, Tgrain, Ograin, Lgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) @@ -2710,9 +2690,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , kz40 , kz41 , kz42 , kz43 , kz44 & , kz45 , kz46 , kz47 , kz48 , kz49 & , kz50 , kz51 , kz52 , kz53 , kz54 - & , grain_N, grain_Size - & , grain_D, grain_T, grain_dD, grain_dT - & , Hgrain & , immulti, imabund, idspecies, itdmulti, idsub & , metal_loc & , metal_C13, metal_C20, metal_C25, metal_C30 @@ -2887,9 +2864,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, real*8 k13_CID, k13_DT real*8 k13ind real*8 logT(in), logrho(in) - integer grain_N(2), grain_Size - real*8 grain_D(grain_N(1)), grain_T(grain_N(2)) - & , grain_dD, grain_dT, Hgrain(grain_Size) integer immulti, imabund, idspecies, itdmulti, idsub integer SN0_N real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) From 361a679c207a127e25b4ee3d0fc094880c6e2a0c Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 20 Aug 2024 10:56:33 +0100 Subject: [PATCH 059/151] Update cmake build. --- src/clib/CMakeLists.txt | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/src/clib/CMakeLists.txt b/src/clib/CMakeLists.txt index 4a5772f0..b1a467b9 100644 --- a/src/clib/CMakeLists.txt +++ b/src/clib/CMakeLists.txt @@ -130,6 +130,20 @@ add_library(Grackle_Grackle solve_chemistry.c update_UVbackground_rates.c utils.c + calc_rates_dust.c + calc_rates_dust_C13.c + calc_rates_dust_C20.c + calc_rates_dust_C25.c + calc_rates_dust_C30.c + calc_rates_dust_F13.c + calc_rates_dust_F15.c + calc_rates_dust_F50.c + calc_rates_dust_F80.c + calc_rates_dust_P170.c + calc_rates_dust_P200.c + calc_rates_dust_Y19.c + calc_rates_dust_loc.c + calc_rates_metal.c # auto-generated C source files ${CMAKE_CURRENT_BINARY_DIR}/auto_general.c @@ -145,6 +159,9 @@ add_library(Grackle_Grackle cool_multi_time_g.F interpolators_g.F solve_rate_cool_g.F + calc_grain_size_increment_1d.F + gaussj_g.F + lookup_cool_rates0d.F # explicitly list the autogenerated header(s) # -> If we don't explicitly list these (storing it in a list isn't adequate) @@ -172,6 +189,7 @@ add_library(Grackle_Grackle index_helper.h phys_constants.h utils.h + dust_const.def # Fortran public headers ../include/grackle.def From 818afde624ac314c5940b38580812367dde0023e Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 20 Aug 2024 12:56:03 +0100 Subject: [PATCH 060/151] Fix merge typo. --- src/python/pygrackle/fluid_container.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index 3314a2e9..3eb2a70e 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -69,7 +69,7 @@ "SiO2I": {"Si": 1, "O": 2}, "CH": {"C": 1, "H": 1}, "CH2": {"C": 1, "H": 2}, - "COII": {"C": "O": 1}, + "COII": {"C": 1, "O": 1}, "OII": {"O": 1}, "OHII": {"O": 1, "H": 1}, "H2OII": {"H": 1, "O": 1}, From 19196430de968eec6ee9e134a836c3525ffc2787 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 20 Aug 2024 13:50:24 +0100 Subject: [PATCH 061/151] Add atomic data. --- src/python/pygrackle/utilities/atomic.py | 48 ++++++++++++++++++++++++ 1 file changed, 48 insertions(+) create mode 100644 src/python/pygrackle/utilities/atomic.py diff --git a/src/python/pygrackle/utilities/atomic.py b/src/python/pygrackle/utilities/atomic.py new file mode 100644 index 00000000..d090abd1 --- /dev/null +++ b/src/python/pygrackle/utilities/atomic.py @@ -0,0 +1,48 @@ +######################################################################## +# +# atomic data +# +# +# Copyright (c) Grackle Development Team. All rights reserved. +# +# Distributed under the terms of the Enzo Public Licence. +# +# The full license is in the file LICENSE, distributed with this +# software. +######################################################################## + +solar_abundance = { + "H" : 1.00e+00, "He": 1.00e-01, "Li": 2.04e-09, + "Be": 2.63e-11, "B" : 6.17e-10, "C" : 2.45e-04, + "N" : 8.51e-05, "O" : 4.90e-04, "F" : 3.02e-08, + "Ne": 1.00e-04, "Na": 2.14e-06, "Mg": 3.47e-05, + "Al": 2.95e-06, "Si": 3.47e-05, "P" : 3.20e-07, + "S" : 1.84e-05, "Cl": 1.91e-07, "Ar": 2.51e-06, + "K" : 1.32e-07, "Ca": 2.29e-06, "Sc": 1.48e-09, + "Ti": 1.05e-07, "V" : 1.00e-08, "Cr": 4.68e-07, + "Mn": 2.88e-07, "Fe": 2.82e-05, "Co": 8.32e-08, + "Ni": 1.78e-06, "Cu": 1.62e-08, "Zn": 3.98e-08} + +atomic_mass = { + "H" : 1.00794, "He": 4.002602, "Li": 6.941, + "Be": 9.012182, "B" : 10.811, "C" : 12.0107, + "N" : 14.0067, "O" : 15.9994, "F" : 18.9984032, + "Ne": 20.1797, "Na": 22.989770, "Mg": 24.3050, + "Al": 26.981538, "Si": 28.0855, "P" : 30.973761, + "S" : 32.065, "Cl": 35.453, "Ar": 39.948, + "K" : 39.0983, "Ca": 40.078, "Sc": 44.955910, + "Ti": 47.867, "V" : 50.9415, "Cr": 51.9961, + "Mn": 54.938049, "Fe": 55.845, "Co": 58.933200, + "Ni": 58.6934, "Cu": 63.546, "Zn": 65.409} + +atomic_number = { + "H" : 1, "He": 2, "Li": 3, + "Be": 4, "B" : 5, "C" : 6, + "N" : 7, "O" : 8, "F" : 9, + "Ne": 10, "Na": 11, "Mg": 12, + "Al": 13, "Si": 14, "P" : 15, + "S" : 16, "Cl": 17, "Ar": 18, + "K" : 19, "Ca": 20, "Sc": 21, + "Ti": 22, "V" : 23, "Cr": 24, + "Mn": 25, "Fe": 26, "Co": 27, + "Ni": 28, "Cu": 29, "Zn": 30} From 7a0b2a3d3defd2279706af325c1f8ecf56933bf2 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 20 Aug 2024 13:50:25 +0100 Subject: [PATCH 062/151] Add metal_chemistry support in setup_fluid_container. --- src/python/pygrackle/utilities/convenience.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/src/python/pygrackle/utilities/convenience.py b/src/python/pygrackle/utilities/convenience.py index e0234aa3..34927d1b 100644 --- a/src/python/pygrackle/utilities/convenience.py +++ b/src/python/pygrackle/utilities/convenience.py @@ -15,8 +15,10 @@ import sys from pygrackle.fluid_container import \ + _element_masses, \ FluidContainer +from pygrackle.utilities.atomic import solar_abundance from pygrackle.utilities.physical_constants import \ mass_hydrogen_cgs, \ sec_per_Myr @@ -126,6 +128,10 @@ def setup_fluid_container(my_chemistry, # someday, maybe we'll include D in the total D_total = H_total * d2h + metal_species = ["C", "O", "Si"] + metal_totals = {el: metal_mass_fraction * solar_abundance[el] + for el in metal_species} + fc_density = density / my_chemistry.density_units tiny_density = tiny_number * fc_density @@ -139,13 +145,22 @@ def setup_fluid_container(my_chemistry, state_vals["HI_density"] = H_total * fc_density state_vals["HeI_density"] = He_total * fc_density state_vals["DI_density"] = D_total * fc_density + for el in metal_totals: + state_vals[f"{el}I_density"] = metal_totals[el] elif state == "ionized": state_vals["HII_density"] = H_total * fc_density state_vals["HeIII_density"] = He_total * fc_density state_vals["DII_density"] = D_total * fc_density + # not exactly fully ionized. Are we conserving atomic metals? + for el in metal_totals: + state_vals[f"{el}II_density"] = metal_totals[el] # ignore HeII since we'll set it to tiny state_vals["e_density"] = state_vals["HII_density"] + \ state_vals["HeIII_density"] / 2 + if my_chemistry.metal_chemistry > 0: + state_vals["e_density"] += \ + sum([state_vals[f"{el}II_density"] / _element_masses[el] + for el in metal_species]) else: raise ValueError("State must be either neutral or ionized.") From 7c09fe26b7d4d70a317a46c448c05a4051c1d32b Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 20 Aug 2024 13:55:07 +0100 Subject: [PATCH 063/151] Remove freefall script copy. --- .../examples/freefall_metal_chemistry.py | 232 ------------------ 1 file changed, 232 deletions(-) delete mode 100644 src/python/examples/freefall_metal_chemistry.py diff --git a/src/python/examples/freefall_metal_chemistry.py b/src/python/examples/freefall_metal_chemistry.py deleted file mode 100644 index c19a2d6b..00000000 --- a/src/python/examples/freefall_metal_chemistry.py +++ /dev/null @@ -1,232 +0,0 @@ -######################################################################## -# -# Free-fall example script -# -# -# Copyright (c) 2013-2016, Grackle Development Team. -# -# Distributed under the terms of the Enzo Public Licence. -# -# The full license is in the file LICENSE, distributed with this -# software. -######################################################################## - -from matplotlib import pyplot -import os -import yt - -from pygrackle import \ - chemistry_data, \ - FluidContainer, \ - evolve_constant_density, \ - evolve_freefall - -from pygrackle.utilities.physical_constants import \ - mass_hydrogen_cgs, \ - mass_electron_cgs, \ - sec_per_Myr, \ - cm_per_mpc - -tiny_number = 1e-60 - -solar_abundance = { - 'H' : 1.00e+00, 'He': 1.00e-01, 'Li': 2.04e-09, - 'Be': 2.63e-11, 'B' : 6.17e-10, 'C' : 2.45e-04, - 'N' : 8.51e-05, 'O' : 4.90e-04, 'F' : 3.02e-08, - 'Ne': 1.00e-04, 'Na': 2.14e-06, 'Mg': 3.47e-05, - 'Al': 2.95e-06, 'Si': 3.47e-05, 'P' : 3.20e-07, - 'S' : 1.84e-05, 'Cl': 1.91e-07, 'Ar': 2.51e-06, - 'K' : 1.32e-07, 'Ca': 2.29e-06, 'Sc': 1.48e-09, - 'Ti': 1.05e-07, 'V' : 1.00e-08, 'Cr': 4.68e-07, - 'Mn': 2.88e-07, 'Fe': 2.82e-05, 'Co': 8.32e-08, - 'Ni': 1.78e-06, 'Cu': 1.62e-08, 'Zn': 3.98e-08} - -atomic_mass = { - 'H' : 1.00794, 'He': 4.002602, 'Li': 6.941, - 'Be': 9.012182, 'B' : 10.811, 'C' : 12.0107, - 'N' : 14.0067, 'O' : 15.9994, 'F' : 18.9984032, - 'Ne': 20.1797, 'Na': 22.989770, 'Mg': 24.3050, - 'Al': 26.981538, 'Si': 28.0855, 'P' : 30.973761, - 'S' : 32.065, 'Cl': 35.453, 'Ar': 39.948, - 'K' : 39.0983, 'Ca': 40.078, 'Sc': 44.955910, - 'Ti': 47.867, 'V' : 50.9415, 'Cr': 51.9961, - 'Mn': 54.938049, 'Fe': 55.845, 'Co': 58.933200, - 'Ni': 58.6934, 'Cu': 63.546, 'Zn': 65.409} - -atomic_number = { - 'H' : 1, 'He': 2, 'Li': 3, - 'Be': 4, 'B' : 5, 'C' : 6, - 'N' : 7, 'O' : 8, 'F' : 9, - 'Ne': 10, 'Na': 11, 'Mg': 12, - 'Al': 13, 'Si': 14, 'P' : 15, - 'S' : 16, 'Cl': 17, 'Ar': 18, - 'K' : 19, 'Ca': 20, 'Sc': 21, - 'Ti': 22, 'V' : 23, 'Cr': 24, - 'Mn': 25, 'Fe': 26, 'Co': 27, - 'Ni': 28, 'Cu': 29, 'Zn': 30} - -solar_total_mass = sum(solar_abundance[a] * atomic_mass[a] - for a in solar_abundance) -solar_metal_mass = sum(solar_abundance[a] * atomic_mass[a] - for a in solar_abundance if a not in ["H", "He"]) -solar_mass_fraction = \ - {a: solar_abundance[a] * atomic_mass[a] / solar_total_mass - for a in solar_abundance} -primordial_mass_fraction = {"H": 0.76, "He": 0.24} - -def get_mass_fraction(el, metallicity): - if el not in ("H", "He"): - return metallicity * solar_mass_fraction.get(el, 0) - - # For H/He interpolate as fraction of primordial mass - # so that we always add up to 1 - XY_1 = 1 - solar_metal_mass / solar_total_mass - XY_Z = 1 - metallicity * solar_metal_mass / solar_total_mass - fXY_0 = primordial_mass_fraction.get(el, 0) - fXY_1 = solar_mass_fraction.get(el, 0) / XY_1 - fXY_Z = (fXY_1 - fXY_0) * metallicity + fXY_0 - return fXY_Z * XY_Z - - -if __name__=="__main__": - current_redshift = 0. - - # Set solver parameters - my_chemistry = chemistry_data() - my_chemistry.use_grackle = 1 - my_chemistry.with_radiative_cooling = 1 - my_chemistry.primordial_chemistry = 4 - my_chemistry.UVbackground = 0 - my_chemistry.self_shielding_method = 0 - my_chemistry.H2_self_shielding = 0 - my_chemistry.Gamma = 5. / 3. - my_chemistry.CaseBRecombination = 0 - my_chemistry.cie_cooling = 1 - my_chemistry.h2_optical_depth_approximation = 1 - my_chemistry.interstellar_radiation_field = 0. - - my_chemistry.metal_cooling = 1 - my_chemistry.metal_chemistry = 1 - my_dir = os.path.dirname(os.path.abspath(__file__)) - grackle_data_file = os.path.join( - my_dir, "..", "..", "..", "input", "cloudy_metals_2008_3D.h5") - my_chemistry.grackle_data_file = grackle_data_file - my_chemistry.h2_on_dust = 1 - my_chemistry.use_dust_density_field = 1 - metallicity = 1e-4 - - # Set units - my_chemistry.comoving_coordinates = 0 # proper units - my_chemistry.a_units = 1.0 - my_chemistry.a_value = 1. / (1. + current_redshift) / \ - my_chemistry.a_units - my_chemistry.density_units = mass_hydrogen_cgs # rho = 1.0 is 1.67e-24 g - my_chemistry.length_units = cm_per_mpc # 1 Mpc in cm - my_chemistry.time_units = sec_per_Myr # 1 Myr in s - my_chemistry.set_velocity_units() - - # set initial density and temperature - initial_temperature = 50000. # start the gas at this temperature - # then begin collapse - initial_density = 1.0e-1 * mass_hydrogen_cgs # g / cm^3 - # stopping condition - final_density = 1.e12 * mass_hydrogen_cgs - - rval = my_chemistry.initialize() - - fc = FluidContainer(my_chemistry, 1) - fc["density"][:] = initial_density / my_chemistry.density_units - fc["HI"][:] = get_mass_fraction("H", metallicity) * fc["density"] - fc["HII"][:] = tiny_number * get_mass_fraction("H", metallicity) * fc["density"] - fc["HeI"][:] = get_mass_fraction("He", metallicity) * fc["density"] - fc["HeII"][:] = tiny_number * get_mass_fraction("He", metallicity) * fc["density"] - fc["HeIII"][:] = tiny_number * get_mass_fraction("He", metallicity) * fc["density"] - fc["de"][:] = 2e-4 * mass_electron_cgs / mass_hydrogen_cgs * fc["density"] - if my_chemistry.primordial_chemistry > 1: - fc["H2I"][:] = tiny_number * fc["density"] - fc["H2II"][:] = tiny_number * fc["density"] - fc["HM"][:] = tiny_number * fc["density"] - if my_chemistry.primordial_chemistry > 2: - fc["DI"][:] = 2.0 * 3.4e-5 * fc["density"] - fc["DII"][:] = tiny_number * fc["density"] - fc["HDI"][:] = tiny_number * fc["density"] - if my_chemistry.primordial_chemistry > 3: - fc["DM"][:] = tiny_number * fc["density"] - fc["HDII"][:] = tiny_number * fc["density"] - fc["HeHII"][:] = tiny_number * fc["density"] - if my_chemistry.metal_cooling == 1: - fc["metal"][:] = metallicity * fc["density"] * \ - my_chemistry.SolarMetalFractionByMass - if my_chemistry.use_dust_density_field: - fc["dust"][:] = metallicity * fc["density"] * \ - my_chemistry.local_dust_to_gas_ratio - if my_chemistry.metal_chemistry > 0: - # this is not exactly correct - fc["CI"][:] = get_mass_fraction("C", metallicity) * fc["density"] - fc["CII"][:] = tiny_number * fc["density"] - fc["CO"][:] = tiny_number * fc["density"] - fc["CO2"][:] = tiny_number * fc["density"] - fc["OI"][:] = get_mass_fraction("O", metallicity) * fc["density"] - fc["OH"][:] = tiny_number * fc["density"] - fc["H2O"][:] = tiny_number * fc["density"] - fc["O2"][:] = tiny_number * fc["density"] - fc["SiI"][:] = get_mass_fraction("Si", metallicity) * fc["density"] - fc["SiOI"][:] = tiny_number * fc["density"] - fc["SiO2I"][:] = tiny_number * fc["density"] - fc["CH"][:] = tiny_number * fc["density"] - fc["CH2"][:] = tiny_number * fc["density"] - fc["COII"][:] = tiny_number * fc["density"] - fc["OII"][:] = tiny_number * fc["density"] - fc["OHII"][:] = tiny_number * fc["density"] - fc["H2OII"][:] = tiny_number * fc["density"] - fc["H3OII"][:] = tiny_number * fc["density"] - fc["O2II"][:] = tiny_number * fc["density"] - - fc["energy"][:] = initial_temperature / \ - fc.chemistry_data.temperature_units - fc["x-velocity"][:] = 0.0 - fc["y-velocity"][:] = 0.0 - fc["z-velocity"][:] = 0.0 - - # timestepping safety factor - safety_factor = 0.01 - - # let the gas cool at constant density from the starting temperature - # down to a lower temperature to get the species fractions in a - # reasonable state. - cooling_temperature = 100. - data0 = evolve_constant_density( - fc, final_temperature=cooling_temperature, - safety_factor=safety_factor) - - # evolve density and temperature according to free-fall collapse - data = evolve_freefall(fc, final_density, - safety_factor=safety_factor) - - # make a plot of rho/f_H2 vs. T - plots = pyplot.loglog(data["density"], data["temperature"], - color="black", label="T$_{gas}$") - plots.extend( - pyplot.loglog(data["density"], data["dust_temperature"], - color="black", linestyle="--", label="T$_{dust}$")) - pyplot.xlabel("$\\rho$ [g/cm$^{3}$]") - pyplot.ylabel("T [K]") - - pyplot.twinx() - plots.extend( - pyplot.loglog(data["density"], data["H2I"] / data["density"], - color="red", label="f$_{H2}$")) - pyplot.ylabel("H$_{2}$ fraction") - pyplot.legend(plots, [plot.get_label() for plot in plots], - loc="lower right") - - if os.environ.get("METAL_COOLING", 0) == "1": - output = "freefall_metal" - else: - output = "freefall" - - pyplot.tight_layout() - pyplot.savefig("%s.png" % output) - - # save data arrays as a yt dataset - yt.save_as_dataset({}, "%s.h5" % output, data) From cb8427531e53d678d54a0811a713511b80fc0237 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 13:47:16 +0100 Subject: [PATCH 064/151] Add support for multi_metals and metal_abundances fields and rename for consistency. --- src/clib/calculate_cooling_time.c | 24 +++--- src/clib/calculate_dust_temperature.c | 24 +++--- src/clib/grackle_chemistry_data_fields.def | 18 +++++ src/clib/solve_chemistry.c | 24 +++--- src/include/grackle_types.h | 88 +++++++++++----------- src/python/pygrackle/fluid_container.py | 25 +++++- src/python/pygrackle/grackle_defs.pxd | 12 +++ src/python/pygrackle/grackle_wrapper.pyx | 12 +++ 8 files changed, 143 insertions(+), 84 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index bf9a4d2c..3f143f4d 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -472,18 +472,18 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->dust_species, &my_chemistry->dust_temperature_multi, &my_chemistry->dust_sublimation, - my_fields->metal_loc, - my_fields->metal_C13, - my_fields->metal_C20, - my_fields->metal_C25, - my_fields->metal_C30, - my_fields->metal_F13, - my_fields->metal_F15, - my_fields->metal_F50, - my_fields->metal_F80, - my_fields->metal_P170, - my_fields->metal_P200, - my_fields->metal_Y19, + my_fields->local_ISM_metal_density, + my_fields->ccsn13_metal_density, + my_fields->ccsn20_metal_density, + my_fields->ccsn25_metal_density, + my_fields->ccsn30_metal_density, + my_fields->fsn13_metal_density, + my_fields->fsn15_metal_density, + my_fields->fsn50_metal_density, + my_fields->fsn80_metal_density, + my_fields->pisn170_metal_density, + my_fields->pisn200_metal_density, + my_fields->y19_metal_density, &my_rates->SN0_N, my_rates->SN0_fSiM, my_rates->SN0_fFeM, diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 8e077daf..c9e9abec 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -189,18 +189,18 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, ,&my_chemistry->dust_species ,&my_chemistry->dust_temperature_multi ,&my_chemistry->dust_sublimation - , my_fields->metal_loc - , my_fields->metal_C13 - , my_fields->metal_C20 - , my_fields->metal_C25 - , my_fields->metal_C30 - , my_fields->metal_F13 - , my_fields->metal_F15 - , my_fields->metal_F50 - , my_fields->metal_F80 - , my_fields->metal_P170 - , my_fields->metal_P200 - , my_fields->metal_Y19 + , my_fields->local_ISM_metal_density + , my_fields->ccsn13_metal_density + , my_fields->ccsn20_metal_density + , my_fields->ccsn25_metal_density + , my_fields->ccsn30_metal_density + , my_fields->fsn13_metal_density + , my_fields->fsn15_metal_density + , my_fields->fsn50_metal_density + , my_fields->fsn80_metal_density + , my_fields->pisn170_metal_density + , my_fields->pisn200_metal_density + , my_fields->y19_metal_density ,&my_rates->SN0_N , my_rates->SN0_fSiM , my_rates->SN0_fFeM diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 225b7989..81ac605e 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -50,6 +50,24 @@ ENTRY(metal_cooling, INT, FALSE) 0) off, 1) on */ ENTRY(metal_chemistry, INT, FALSE) +/* enable tracking of multiple metal sources for dust evolution + 0) off, 1) on */ +ENTRY(multi_metals, INT, FALSE) + +/* if metal_chemistry>0 and multi_metals=0, + this flag selects a single metal source for dust evolution from the + following options: + 0. metal/dust abundances of local ISM (Pollack et al. 1994) + 1-4. Pop III normal core-collapse supernovae (Nozawa et al. 2007) + with progenitor masses 13, 20, 25 and 30 Msun + 5-8. Pop III faint supernovae (Marassi et al. 2014) + with progenitor masses 13, 50 and 80 Msun + 9-10. Pop III pair-instability supernovae (Nozawa et al. 2007) + with progenitor masses 170 and 200 Msun + 11. simple dust model (only include silicate and graphite; Yajima et al. 2019) +*/ +ENTRY(metal_abundances, INT, 0) + /* add heating from UV background model 0) off, 1) on */ ENTRY(UVbackground, INT, 0) diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 332b8a6b..d32600e5 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -618,18 +618,18 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->dust_species, &my_chemistry->dust_temperature_multi, &my_chemistry->dust_sublimation, - my_fields->metal_loc, - my_fields->metal_C13, - my_fields->metal_C20, - my_fields->metal_C25, - my_fields->metal_C30, - my_fields->metal_F13, - my_fields->metal_F15, - my_fields->metal_F50, - my_fields->metal_F80, - my_fields->metal_P170, - my_fields->metal_P200, - my_fields->metal_Y19, + my_fields->local_ISM_metal_density, + my_fields->ccsn13_metal_density, + my_fields->ccsn20_metal_density, + my_fields->ccsn25_metal_density, + my_fields->ccsn30_metal_density, + my_fields->fsn13_metal_density, + my_fields->fsn15_metal_density, + my_fields->fsn50_metal_density, + my_fields->fsn80_metal_density, + my_fields->pisn170_metal_density, + my_fields->pisn200_metal_density, + my_fields->y19_metal_density, &my_rates->SN0_N, my_rates->SN0_XC, my_rates->SN0_XO, diff --git a/src/include/grackle_types.h b/src/include/grackle_types.h index 7cb34e2b..7c78d28d 100644 --- a/src/include/grackle_types.h +++ b/src/include/grackle_types.h @@ -67,38 +67,38 @@ typedef struct gr_float *DM_density; gr_float *HDII_density; gr_float *HeHII_density; - gr_float *CI_density; - gr_float *CII_density; - gr_float *CO_density; - gr_float *CO2_density; - gr_float *OI_density; - gr_float *OH_density; - gr_float *H2O_density; - gr_float *O2_density; - gr_float *SiI_density; - gr_float *SiOI_density; - gr_float *SiO2I_density; - gr_float *CH_density; - gr_float *CH2_density; - gr_float *COII_density; - gr_float *OII_density; - gr_float *OHII_density; - gr_float *H2OII_density; - gr_float *H3OII_density; - gr_float *O2II_density; - gr_float *Mg_density; - gr_float *Al_density; - gr_float *S_density; - gr_float *Fe_density; - gr_float *SiM_density; - gr_float *FeM_density; - gr_float *Mg2SiO4_density; - gr_float *MgSiO3_density; - gr_float *Fe3O4_density; - gr_float *AC_density; - gr_float *SiO2D_density; - gr_float *MgO_density; - gr_float *FeS_density; + gr_float *CI_density; + gr_float *CII_density; + gr_float *CO_density; + gr_float *CO2_density; + gr_float *OI_density; + gr_float *OH_density; + gr_float *H2O_density; + gr_float *O2_density; + gr_float *SiI_density; + gr_float *SiOI_density; + gr_float *SiO2I_density; + gr_float *CH_density; + gr_float *CH2_density; + gr_float *COII_density; + gr_float *OII_density; + gr_float *OHII_density; + gr_float *H2OII_density; + gr_float *H3OII_density; + gr_float *O2II_density; + gr_float *Mg_density; + gr_float *Al_density; + gr_float *S_density; + gr_float *Fe_density; + gr_float *SiM_density; + gr_float *FeM_density; + gr_float *Mg2SiO4_density; + gr_float *MgSiO3_density; + gr_float *Fe3O4_density; + gr_float *AC_density; + gr_float *SiO2D_density; + gr_float *MgO_density; + gr_float *FeS_density; gr_float *Al2O3_density; gr_float *reforg_density; gr_float *volorg_density; @@ -106,18 +106,18 @@ typedef struct gr_float *e_density; gr_float *metal_density; gr_float *dust_density; - gr_float *metal_loc; - gr_float *metal_C13; - gr_float *metal_C20; - gr_float *metal_C25; - gr_float *metal_C30; - gr_float *metal_F13; - gr_float *metal_F15; - gr_float *metal_F50; - gr_float *metal_F80; - gr_float *metal_P170; - gr_float *metal_P200; - gr_float *metal_Y19; + gr_float *local_ISM_metal_density; + gr_float *ccsn13_metal_density; + gr_float *ccsn20_metal_density; + gr_float *ccsn25_metal_density; + gr_float *ccsn30_metal_density; + gr_float *fsn13_metal_density; + gr_float *fsn15_metal_density; + gr_float *fsn50_metal_density; + gr_float *fsn80_metal_density; + gr_float *pisn170_metal_density; + gr_float *pisn200_metal_density; + gr_float *y19_metal_density; gr_float *internal_energy; gr_float *x_velocity; diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index 3eb2a70e..cf036e2c 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -131,8 +131,7 @@ ["cooling_rate", "mean_molecular_weight"] -_primordial_chemistry_densities = {} -_primordial_chemistry_densities[0] = _base_densities +_primordial_chemistry_densities = {0: _base_densities} _primordial_chemistry_densities[1] = \ _primordial_chemistry_densities[0] + \ ["HI_density", @@ -157,8 +156,7 @@ "HDII_density", "HeHII_density"] -_metal_chemistry_densities = {} -_metal_chemistry_densities[0] = [] +_metal_chemistry_densities = {0: []} _metal_chemistry_densities[1] = \ ["CI_density", "CII_density", @@ -180,6 +178,20 @@ "H3OII_density", "O2II_density"] +_metal_yield_densities = \ + ["local_ISM_metal_density", + "ccsn13_metal_density", + "ccsn20_metal_density", + "ccsn25_metal_density", + "ccsn30_metal_density", + "fsn13_metal_density", + "fsn15_metal_density", + "fsn50_metal_density", + "fsn80_metal_density", + "pisn170_metal_density", + "pisn200_metal_density", + "y19_metal_density"] + _radiation_transfer_fields = \ ["RT_heating_rate", "RT_HI_ionization_rate", @@ -195,6 +207,11 @@ def _required_density_fields(my_chemistry): my_fields.append("metal_density") if my_chemistry.dust_chemistry == 1: my_fields.append("dust_density") + if my_chemistry.metal_chemistry > 0: + if my_chemistry.multi_metals == 0: + my_fields.append(_metal_yield_densities[my_chemistry.metal_abundances]) + else: + my_fields.extend(_metal_yield_densities) return my_fields def _required_extra_fields(my_chemistry): diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 0242d124..746e6f9f 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -172,6 +172,18 @@ cdef extern from "grackle_types.h": gr_float *e_density; gr_float *metal_density; gr_float *dust_density; + gr_float *local_ISM_metal_density; + gr_float *ccsn13_metal_density; + gr_float *ccsn20_metal_density; + gr_float *ccsn25_metal_density; + gr_float *ccsn30_metal_density; + gr_float *fsn13_metal_density; + gr_float *fsn15_metal_density; + gr_float *fsn50_metal_density; + gr_float *fsn80_metal_density; + gr_float *pisn170_metal_density; + gr_float *pisn200_metal_density; + gr_float *y19_metal_density; gr_float *internal_energy; gr_float *x_velocity; gr_float *y_velocity; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index dd64d22b..db1f3d41 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -753,6 +753,18 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.e_density = get_field(fc, "e_density") my_fields.metal_density = get_field(fc, "metal_density") my_fields.dust_density = get_field(fc, "dust_density") + my_fields.local_ISM_metal_density = get_field(fc, "local_ISM_metal_density") + my_fields.ccsn13_metal_density = get_field(fc, "ccsn13_metal_density") + my_fields.ccsn20_metal_density = get_field(fc, "ccsn20_metal_density") + my_fields.ccsn25_metal_density = get_field(fc, "ccsn25_metal_density") + my_fields.ccsn30_metal_density = get_field(fc, "ccsn30_metal_density") + my_fields.fsn13_metal_density = get_field(fc, "fsn13_metal_density") + my_fields.fsn15_metal_density = get_field(fc, "fsn15_metal_density") + my_fields.fsn50_metal_density = get_field(fc, "fsn50_metal_density") + my_fields.fsn80_metal_density = get_field(fc, "fsn80_metal_density") + my_fields.pisn170_metal_density = get_field(fc, "pisn170_metal_density") + my_fields.pisn200_metal_density = get_field(fc, "pisn200_metal_density") + my_fields.y19_metal_density = get_field(fc, "y19_metal_density") my_fields.internal_energy = get_field(fc, "internal_energy") if include_velocity: my_fields.x_velocity = get_field(fc, "x_velocity") From acea316245d2781930c0e51bc337b70722ccc287 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 14:49:13 +0100 Subject: [PATCH 065/151] Add dust_species support and rename fields for consistency. --- src/clib/calculate_cooling_time.c | 26 +++++++-------- src/clib/calculate_dust_temperature.c | 26 +++++++-------- src/clib/grackle_chemistry_data_fields.def | 9 ++++++ src/clib/solve_chemistry.c | 26 +++++++-------- src/include/grackle_chemistry_data.h | 25 ++++++++++++--- src/include/grackle_types.h | 26 +++++++-------- src/python/pygrackle/fluid_container.py | 37 ++++++++++++++++++++++ src/python/pygrackle/grackle_defs.pxd | 17 ++++++++++ src/python/pygrackle/grackle_wrapper.pyx | 17 ++++++++++ 9 files changed, 152 insertions(+), 57 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 3f143f4d..1ff73cc1 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -374,19 +374,19 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->Al_density, my_fields->S_density, my_fields->Fe_density, - my_fields->SiM_density, - my_fields->FeM_density, - my_fields->Mg2SiO4_density, - my_fields->MgSiO3_density, - my_fields->Fe3O4_density, - my_fields->AC_density, - my_fields->SiO2D_density, - my_fields->MgO_density, - my_fields->FeS_density, - my_fields->Al2O3_density, - my_fields->reforg_density, - my_fields->volorg_density, - my_fields->H2Oice_density, + my_fields->SiM_dust_density, + my_fields->FeM_dust_density, + my_fields->Mg2SiO4_dust_density, + my_fields->MgSiO3_dust_density, + my_fields->Fe3O4_dust_density, + my_fields->AC_dust_density, + my_fields->SiO2_dust_density, + my_fields->MgO_dust_density, + my_fields->FeS_dust_density, + my_fields->Al2O3_dust_density, + my_fields->ref_org_dust_density, + my_fields->vol_org_dust_density, + my_fields->H2O_ice_dust_density, my_rates->cieY06, my_rates->LH2_N, &my_rates->LH2_Size, diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index c9e9abec..74c3e4e0 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -171,19 +171,19 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, ,&my_chemistry->SolarMetalFractionByMass , my_fields->metal_density , my_fields->dust_density - , my_fields->SiM_density - , my_fields->FeM_density - , my_fields->Mg2SiO4_density - , my_fields->MgSiO3_density - , my_fields->Fe3O4_density - , my_fields->AC_density - , my_fields->SiO2D_density - , my_fields->MgO_density - , my_fields->FeS_density - , my_fields->Al2O3_density - , my_fields->reforg_density - , my_fields->volorg_density - , my_fields->H2Oice_density + , my_fields->SiM_dust_density + , my_fields->FeM_dust_density + , my_fields->Mg2SiO4_dust_density + , my_fields->MgSiO3_dust_density + , my_fields->Fe3O4_dust_density + , my_fields->AC_dust_density + , my_fields->SiO2_dust_density + , my_fields->MgO_dust_density + , my_fields->FeS_dust_density + , my_fields->Al2O3_dust_density + , my_fields->ref_org_dust_density + , my_fields->vol_org_dust_density + , my_fields->H2O_ice_dust_density ,&my_chemistry->multi_metals ,&my_chemistry->metal_abundances ,&my_chemistry->dust_species diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 81ac605e..15b5d4bf 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -68,6 +68,15 @@ ENTRY(multi_metals, INT, FALSE) */ ENTRY(metal_abundances, INT, 0) +/* Flag to solve multiple grain species + 1. enstatite + amorphous carbon (also follow Mg metal density) + 2. + metallic silicon + metallic iron + forsterite + magnetite + + silica + magnesia + troilite + alumina + (also follow Al, S, Fe metal densities) + 3. + water ice + volatile organics + refractory organics +*/ +ENTRY(dust_species, INT, 0) + /* add heating from UV background model 0) off, 1) on */ ENTRY(UVbackground, INT, 0) diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index d32600e5..20366ace 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -464,19 +464,19 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_fields->Al_density, my_fields->S_density, my_fields->Fe_density, - my_fields->SiM_density, - my_fields->FeM_density, - my_fields->Mg2SiO4_density, - my_fields->MgSiO3_density, - my_fields->Fe3O4_density, - my_fields->AC_density, - my_fields->SiO2D_density, - my_fields->MgO_density, - my_fields->FeS_density, - my_fields->Al2O3_density, - my_fields->reforg_density, - my_fields->volorg_density, - my_fields->H2Oice_density, + my_fields->SiM_dust_density, + my_fields->FeM_dust_density, + my_fields->Mg2SiO4_dust_density, + my_fields->MgSiO3_dust_density, + my_fields->Fe3O4_dust_density, + my_fields->AC_dust_density, + my_fields->SiO2_dust_density, + my_fields->MgO_dust_density, + my_fields->FeS_dust_density, + my_fields->Al2O3_dust_density, + my_fields->ref_org_dust_density, + my_fields->vol_org_dust_density, + my_fields->H2O_ice_dust_density, my_rates->k125, my_rates->k129, my_rates->k130, diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 8f5df3c8..c8e82eb6 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -83,15 +83,30 @@ typedef struct /* Flag to solve grain growth reactions */ int grain_growth; - /* Flag to solve multiple metal sources */ + /* Flag to enable tracking of multiple metal sources for dust evolution */ int multi_metals; - /* Select pop III metal/dust model - For multi_metals = 0, select a dust model - For multi_metals > 0, select a set of dust models */ + /* if metal_chemistry>0 and multi_metals=0, + this flag selects a single metal source for dust evolution from the + following options: + 0. metal/dust abundances of local ISM (Pollack et al. 1994) + 1-4. Pop III normal core-collapse supernovae (Nozawa et al. 2007) + with progenitor masses 13, 20, 25 and 30 Msun + 5-8. Pop III faint supernovae (Marassi et al. 2014) + with progenitor masses 13, 50 and 80 Msun + 9-10. Pop III pair-instability supernovae (Nozawa et al. 2007) + with progenitor masses 170 and 200 Msun + 11. simple dust model (only include silicate and graphite; Yajima et al. 2019) + */ int metal_abundances; - /* Flag to solve multiple grain species */ + /* Flag to solve multiple grain species + 1. enstatite + amorphous carbon (also follow Mg metal density) + 2. + metallic silicon + metallic iron + forsterite + magnetite + + silica + magnesia + troilite + alumina + (also follow Al, S, Fe metal densities) + 3. + water ice + volatile organics + refractory organics + */ int dust_species; /* Flag to solve temperatures of multiple grain species */ diff --git a/src/include/grackle_types.h b/src/include/grackle_types.h index 7c78d28d..23e3e613 100644 --- a/src/include/grackle_types.h +++ b/src/include/grackle_types.h @@ -90,19 +90,19 @@ typedef struct gr_float *Al_density; gr_float *S_density; gr_float *Fe_density; - gr_float *SiM_density; - gr_float *FeM_density; - gr_float *Mg2SiO4_density; - gr_float *MgSiO3_density; - gr_float *Fe3O4_density; - gr_float *AC_density; - gr_float *SiO2D_density; - gr_float *MgO_density; - gr_float *FeS_density; - gr_float *Al2O3_density; - gr_float *reforg_density; - gr_float *volorg_density; - gr_float *H2Oice_density; + gr_float *MgSiO3_dust_density; // enstatite + gr_float *AC_dust_density; // amorphous carbon + gr_float *SiM_dust_density; // metallic silicon + gr_float *FeM_dust_density; // metallic iron + gr_float *Mg2SiO4_dust_density; // forsterite + gr_float *Fe3O4_dust_density; // magnetite + gr_float *SiO2_dust_density; // silica + gr_float *MgO_dust_density; // magnesia + gr_float *FeS_dust_density; // troilite + gr_float *Al2O3_dust_density; // alumina + gr_float *ref_org_dust_density; // refractory organics + gr_float *vol_org_dust_density; // volatile organics + gr_float *H2O_ice_dust_density; // water ice gr_float *e_density; gr_float *metal_density; gr_float *dust_density; diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index cf036e2c..f9a840c0 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -131,6 +131,7 @@ ["cooling_rate", "mean_molecular_weight"] +# controlled by primordial_chemistry parameter _primordial_chemistry_densities = {0: _base_densities} _primordial_chemistry_densities[1] = \ _primordial_chemistry_densities[0] + \ @@ -156,6 +157,7 @@ "HDII_density", "HeHII_density"] +# controlled by metal_chemistry parameter _metal_chemistry_densities = {0: []} _metal_chemistry_densities[1] = \ ["CI_density", @@ -178,6 +180,39 @@ "H3OII_density", "O2II_density"] +# controlled by dust_species parameter +_dust_metal_densities = {0: []} +_dust_metal_densities[1] = \ + ["Mg_density"] +_dust_metal_densities[2] = \ + _dust_metal_densities[1] + \ + ["Al_density", + "S_density", + "Fe_density"] +_dust_metal_densities[3] = \ + _dust_metal_densities[2] + +# controlled by dust_species parameter +_dust_densities = {0: []} +_dust_densities[1] = \ + ["MgSiO3_dust_density", + "AC_dust_density"] +_dust_densities[2] = \ + _dust_densities[1] + \ + ["SiM_dust_density", + "FeM_dust_density", + "Mg2SiO4_dust_density", + "Fe3O4_dust_density", + "SiO2_dust_density", + "MgO_dust_density", + "FeS_dust_density", + "Al2O3_dust_density"] +_dust_densities[3] = \ + _dust_densities[2] + \ + ["ref_org_dust_density", + "vol_org_dust_density", + "H2O_ice_dust_density"] + _metal_yield_densities = \ ["local_ISM_metal_density", "ccsn13_metal_density", @@ -208,6 +243,8 @@ def _required_density_fields(my_chemistry): if my_chemistry.dust_chemistry == 1: my_fields.append("dust_density") if my_chemistry.metal_chemistry > 0: + my_fields.extend(_dust_metal_densities[my_chemistry.dust_species] + + _dust_densities[my_chemistry.dust_species]) if my_chemistry.multi_metals == 0: my_fields.append(_metal_yield_densities[my_chemistry.metal_abundances]) else: diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 746e6f9f..d7935ce0 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -169,6 +169,23 @@ cdef extern from "grackle_types.h": gr_float *H2OII_density; gr_float *H3OII_density; gr_float *O2II_density; + gr_float *Mg_density; + gr_float *Al_density; + gr_float *S_density; + gr_float *Fe_density; + gr_float *MgSiO3_dust_density; + gr_float *AC_dust_density; + gr_float *SiM_dust_density; + gr_float *FeM_dust_density; + gr_float *Mg2SiO4_dust_density; + gr_float *Fe3O4_dust_density; + gr_float *SiO2_dust_density; + gr_float *MgO_dust_density; + gr_float *FeS_dust_density; + gr_float *Al2O3_dust_density; + gr_float *ref_org_dust_density; + gr_float *vol_org_dust_density; + gr_float *H2O_ice_dust_density; gr_float *e_density; gr_float *metal_density; gr_float *dust_density; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index db1f3d41..98a5fdc2 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -750,6 +750,23 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.H2OII_density = get_field(fc, "H2OII_density") my_fields.H3OII_density = get_field(fc, "H3OII_density") my_fields.O2II_density = get_field(fc, "O2II_density") + my_fields.Mg_density = get_field(fc, "Mg_density") + my_fields.Al_density = get_field(fc, "Al_density") + my_fields.S_density = get_field(fc, "S_density") + my_fields.Fe_density = get_field(fc, "Fe_density") + my_fields.MgSiO3_dust_density = get_field(fc, "MgSiO3_dust_density") + my_fields.AC_dust_density = get_field(fc, "AC_dust_density") + my_fields.SiM_dust_density = get_field(fc, "SiM_dust_density") + my_fields.FeM_dust_density = get_field(fc, "FeM_dust_density") + my_fields.Mg2SiO4_dust_density = get_field(fc, "Mg2SiO4_dust_density") + my_fields.Fe3O4_dust_density = get_field(fc, "Fe3O4_dust_density") + my_fields.SiO2_dust_density = get_field(fc, "SiO2_dust_density") + my_fields.MgO_dust_density = get_field(fc, "MgO_dust_density") + my_fields.FeS_dust_density = get_field(fc, "FeS_dust_density") + my_fields.Al2O3_dust_density = get_field(fc, "Al2O3_dust_density") + my_fields.ref_org_dust_density = get_field(fc, "ref_org_dust_density") + my_fields.vol_org_dust_density = get_field(fc, "vol_org_dust_density") + my_fields.H2O_ice_dust_density = get_field(fc, "H2O_ice_dust_density") my_fields.e_density = get_field(fc, "e_density") my_fields.metal_density = get_field(fc, "metal_density") my_fields.dust_density = get_field(fc, "dust_density") From ab2a6dee8002d25ed6a6d9bf2f054810f4978b31 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 15:48:00 +0100 Subject: [PATCH 066/151] Add support for multiple dust temperatures. --- src/clib/calculate_cooling_time.c | 2 +- src/clib/calculate_dust_temperature.c | 10 ++-- src/clib/grackle_chemistry_data_fields.def | 3 ++ src/clib/solve_chemistry.c | 2 +- src/include/grackle_chemistry_data.h | 2 +- src/include/grackle_types.h | 10 ++-- src/python/pygrackle/fluid_container.py | 60 ++++++++++++++-------- src/python/pygrackle/grackle_defs.pxd | 13 +++++ src/python/pygrackle/grackle_wrapper.pyx | 15 ++++++ 9 files changed, 82 insertions(+), 35 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 1ff73cc1..26d0ada3 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -470,7 +470,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->multi_metals, &my_chemistry->metal_abundances, &my_chemistry->dust_species, - &my_chemistry->dust_temperature_multi, + &my_chemistry->use_multiple_dust_temperatures, &my_chemistry->dust_sublimation, my_fields->local_ISM_metal_density, my_fields->ccsn13_metal_density, diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 74c3e4e0..291fee9e 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -187,7 +187,7 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, ,&my_chemistry->multi_metals ,&my_chemistry->metal_abundances ,&my_chemistry->dust_species - ,&my_chemistry->dust_temperature_multi + ,&my_chemistry->use_multiple_dust_temperatures ,&my_chemistry->dust_sublimation , my_fields->local_ISM_metal_density , my_fields->ccsn13_metal_density @@ -253,13 +253,13 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, , my_fields->MgSiO3_temperature , my_fields->Fe3O4_temperature , my_fields->AC_temperature - , my_fields->SiO2D_temperature + , my_fields->SiO2_temperature , my_fields->MgO_temperature , my_fields->FeS_temperature , my_fields->Al2O3_temperature - , my_fields->reforg_temperature - , my_fields->volorg_temperature - , my_fields->H2Oice_temperature + , my_fields->ref_org_temperature + , my_fields->vol_org_temperature + , my_fields->H2O_ice_temperature ); free(temperature); diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 15b5d4bf..07b1190c 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -77,6 +77,9 @@ ENTRY(metal_abundances, INT, 0) */ ENTRY(dust_species, INT, 0) +/* Flag to solve temperatures of multiple grain species */ +ENTRY(use_multiple_dust_temperatures, INT, FALSE) + /* add heating from UV background model 0) off, 1) on */ ENTRY(UVbackground, INT, 0) diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 20366ace..99a305bc 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -616,7 +616,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->multi_metals, &my_chemistry->metal_abundances, &my_chemistry->dust_species, - &my_chemistry->dust_temperature_multi, + &my_chemistry->use_multiple_dust_temperatures, &my_chemistry->dust_sublimation, my_fields->local_ISM_metal_density, my_fields->ccsn13_metal_density, diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index c8e82eb6..631855bd 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -110,7 +110,7 @@ typedef struct int dust_species; /* Flag to solve temperatures of multiple grain species */ - int dust_temperature_multi; + int use_multiple_dust_temperatures; /* Flag to supply dust sublimation */ int dust_sublimation; diff --git a/src/include/grackle_types.h b/src/include/grackle_types.h index 23e3e613..d4cb14b3 100644 --- a/src/include/grackle_types.h +++ b/src/include/grackle_types.h @@ -147,20 +147,20 @@ typedef struct gr_float *isrf_habing; - // Temporary fields for primordial chemistry == 4 + // pointers for dust temperature fields gr_float *SiM_temperature; gr_float *FeM_temperature; gr_float *Mg2SiO4_temperature; gr_float *MgSiO3_temperature; gr_float *Fe3O4_temperature; gr_float *AC_temperature; - gr_float *SiO2D_temperature; + gr_float *SiO2_temperature; gr_float *MgO_temperature; gr_float *FeS_temperature; gr_float *Al2O3_temperature; - gr_float *reforg_temperature; - gr_float *volorg_temperature; - gr_float *H2Oice_temperature; + gr_float *ref_org_temperature; + gr_float *vol_org_temperature; + gr_float *H2O_ice_temperature; } grackle_field_data; diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index f9a840c0..867a0cc8 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -193,25 +193,31 @@ _dust_metal_densities[2] # controlled by dust_species parameter -_dust_densities = {0: []} -_dust_densities[1] = \ - ["MgSiO3_dust_density", - "AC_dust_density"] -_dust_densities[2] = \ - _dust_densities[1] + \ - ["SiM_dust_density", - "FeM_dust_density", - "Mg2SiO4_dust_density", - "Fe3O4_dust_density", - "SiO2_dust_density", - "MgO_dust_density", - "FeS_dust_density", - "Al2O3_dust_density"] -_dust_densities[3] = \ - _dust_densities[2] + \ - ["ref_org_dust_density", - "vol_org_dust_density", - "H2O_ice_dust_density"] +_dust_species = {0: []} +_dust_species[1] = \ + ["MgSiO3", + "AC"] +_dust_species[2] = \ + _dust_species[1] + \ + ["SiM", + "FeM", + "Mg2SiO4", + "Fe3O4", + "SiO2", + "MgO", + "FeS", + "Al2O3"] +_dust_species[3] = \ + _dust_species[2] + \ + ["ref_org", + "vol_org", + "H2O_ice"] +_dust_densities = {idust: [f"{spec}_dust_density" + for spec in _dust_species[idust]] + for idust in _dust_species} +_dust_temperatures = {idust: [f"{spec}_temperature" + for spec in _dust_species[idust]] + for idust in _dust_species} _metal_yield_densities = \ ["local_ISM_metal_density", @@ -269,6 +275,12 @@ def _required_extra_fields(my_chemistry): my_fields.append("isrf_habing") return my_fields +def _required_calculated_fields(my_chemistry): + my_fields = _calculated_fields.copy() + if my_chemistry.use_multiple_dust_temperatures: + my_fields.extend(_dust_temperatures[my_chemistry.dust_species]) + return my_fields + def _photo_units(my_chemistry): return 1 / my_chemistry.time_units @@ -308,7 +320,8 @@ def __init__(self, chemistry_data, n_vals, dtype="float64", self.chemistry_data = chemistry_data self.n_vals = n_vals - for field in self.input_fields + _calculated_fields: + for field in self.input_fields + \ + _required_calculated_fields(self.chemistry_data): self._setup_fluid(field) def __getitem__(self, key): @@ -342,7 +355,9 @@ def input_fields(self): @property def all_fields(self): - return self.input_fields + _calculated_fields + _fc_calculated_fields + return self.input_fields + \ + _required_calculated_fields(self.chemistry_data) + \ + _fc_calculated_fields def calculate_hydrogen_number_density(self): warn = "calculate_hydrogen_number_density is deprecated and will " + \ @@ -471,7 +486,8 @@ def finalize_data(self, data=None): all_fields = self.all_fields # call all calculate functions - for field in _calculated_fields + _fc_calculated_fields: + for field in _required_calculated_fields(self.chemistry_data) + \ + _fc_calculated_fields: func = getattr(self, f"calculate_{field}", None) if func is None: raise RuntimeError(f"No function for calculating {field}.") diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index d7935ce0..0dde10f6 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -216,6 +216,19 @@ cdef extern from "grackle_types.h": gr_float *H2_self_shielding_length; gr_float *H2_custom_shielding_factor; gr_float *isrf_habing; + gr_float *SiM_temperature; + gr_float *FeM_temperature; + gr_float *Mg2SiO4_temperature; + gr_float *MgSiO3_temperature; + gr_float *Fe3O4_temperature; + gr_float *AC_temperature; + gr_float *SiO2_temperature; + gr_float *MgO_temperature; + gr_float *FeS_temperature; + gr_float *Al2O3_temperature; + gr_float *ref_org_temperature; + gr_float *vol_org_temperature; + gr_float *H2O_ice_temperature; ctypedef struct c_grackle_version "grackle_version": const char* version; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index 98a5fdc2..944b4a82 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -798,6 +798,21 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.H2_self_shielding_length = get_field(fc, "H2_self_shielding_length") my_fields.H2_custom_shielding_factor = get_field(fc, "H2_custom_shielding_factor") my_fields.isrf_habing = get_field(fc, "isrf_habing") + + my_fields.SiM_temperature = get_field(fc, "SiM_temperature") + my_fields.FeM_temperature = get_field(fc, "FeM_temperature") + my_fields.Mg2SiO4_temperature = get_field(fc, "Mg2SiO4_temperature") + my_fields.MgSiO3_temperature = get_field(fc, "MgSiO3_temperature") + my_fields.Fe3O4_temperature = get_field(fc, "Fe3O4_temperature") + my_fields.AC_temperature = get_field(fc, "AC_temperature") + my_fields.SiO2_temperature = get_field(fc, "SiO2_temperature") + my_fields.MgO_temperature = get_field(fc, "MgO_temperature") + my_fields.FeS_temperature = get_field(fc, "FeS_temperature") + my_fields.Al2O3_temperature = get_field(fc, "Al2O3_temperature") + my_fields.ref_org_temperature = get_field(fc, "ref_org_temperature") + my_fields.vol_org_temperature = get_field(fc, "vol_org_temperature") + my_fields.H2O_ice_temperature = get_field(fc, "H2O_ice_temperature") + return my_fields def solve_chemistry(fc, my_dt): From bf70b1333c71a3750f1cef539ec6ba6e46558804 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 15:55:10 +0100 Subject: [PATCH 067/151] Add dust sublimation support. --- src/clib/grackle_chemistry_data_fields.def | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 07b1190c..0d8f8c8e 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -80,6 +80,9 @@ ENTRY(dust_species, INT, 0) /* Flag to solve temperatures of multiple grain species */ ENTRY(use_multiple_dust_temperatures, INT, FALSE) +/* Flag to supply dust sublimation */ +ENTRY(dust_sublimation, INT, FALSE) + /* add heating from UV background model 0) off, 1) on */ ENTRY(UVbackground, INT, 0) From 0ba3589b8bf733613c31a6ee0e8f0d636d325fd1 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 16:06:08 +0100 Subject: [PATCH 068/151] Add grain_growth support. --- src/clib/grackle_chemistry_data_fields.def | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 0d8f8c8e..d0fa304e 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -50,6 +50,9 @@ ENTRY(metal_cooling, INT, FALSE) 0) off, 1) on */ ENTRY(metal_chemistry, INT, FALSE) +/* Flag to solve grain growth reactions */ +ENTRY(grain_growth, INT, FALSE) + /* enable tracking of multiple metal sources for dust evolution 0) off, 1) on */ ENTRY(multi_metals, INT, FALSE) From 58ada3ecdaa92c950da312dc8ce37f2f7f429b5b Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 16:36:56 +0100 Subject: [PATCH 069/151] Remove unused radiative_transfer_H2II_diss parameter. --- src/include/grackle_chemistry_data.h | 1 - 1 file changed, 1 deletion(-) diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 631855bd..a00658da 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -180,7 +180,6 @@ typedef struct int radiative_transfer_coupled_rate_solver; int radiative_transfer_intermediate_step; int radiative_transfer_hydrogen_only; - int radiative_transfer_H2II_diss; int radiative_transfer_HDI_diss; int radiative_transfer_metal_ion; int radiative_transfer_metal_diss; From e94ec469735553a44c92e7e97f283c33e1abeef1 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 21 Aug 2024 16:53:19 +0100 Subject: [PATCH 070/151] Add radiation transter flags and fields and rename for consistency. --- src/clib/grackle_chemistry_data_fields.def | 5 ++++- src/clib/solve_chemistry.c | 6 +++--- src/include/grackle_chemistry_data.h | 6 +++--- src/python/pygrackle/fluid_container.py | 17 +++++++++++++++-- src/python/pygrackle/grackle_defs.pxd | 6 ++++++ src/python/pygrackle/grackle_wrapper.pyx | 6 ++++++ 6 files changed, 37 insertions(+), 9 deletions(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index d0fa304e..24db2f35 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -213,6 +213,9 @@ ENTRY(use_radiative_transfer, INT, 0) ENTRY(radiative_transfer_coupled_rate_solver, INT, 0) ENTRY(radiative_transfer_intermediate_step, INT, 0) ENTRY(radiative_transfer_hydrogen_only, INT, 0) +ENTRY(radiative_transfer_HDI_dissociation, INT, 0) +ENTRY(radiative_transfer_metal_ionization, INT, 0) +ENTRY(radiative_transfer_metal_dissociation, INT, 0) /* flag for approximiate self-shielding as well as spectrum averaged photo heating and @@ -226,7 +229,7 @@ ENTRY(H2_self_shielding, INT, 0) /* flag for custom H2-shielding factor. The factor is provided as an additional field by the user and is multiplied to the rate for radiative H2 - dissocitation */ + dissociation */ ENTRY(H2_custom_shielding, INT, 0) /* flag to select which formula for calculating k11 you want to use. diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 99a305bc..e1bedcb8 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -693,12 +693,12 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_rates->gas_grain2, &my_rates->gamma_isrf2, my_rates->grain_growth_rate, - &my_chemistry->radiative_transfer_HDI_diss, + &my_chemistry->radiative_transfer_HDI_dissociation, my_fields->RT_HDI_dissociation_rate, - &my_chemistry->radiative_transfer_metal_ion, + &my_chemistry->radiative_transfer_metal_ionization, my_fields->RT_CI_ionization_rate, my_fields->RT_OI_ionization_rate, - &my_chemistry->radiative_transfer_metal_diss, + &my_chemistry->radiative_transfer_metal_dissociation, my_fields->RT_CO_dissociation_rate, my_fields->RT_OH_dissociation_rate, my_fields->RT_H2O_dissociation_rate, diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index a00658da..9ab2a096 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -180,9 +180,9 @@ typedef struct int radiative_transfer_coupled_rate_solver; int radiative_transfer_intermediate_step; int radiative_transfer_hydrogen_only; - int radiative_transfer_HDI_diss; - int radiative_transfer_metal_ion; - int radiative_transfer_metal_diss; + int radiative_transfer_HDI_dissociation; + int radiative_transfer_metal_ionization; + int radiative_transfer_metal_dissociation; /* flag to H2 self-shielding in hydro code */ int radiative_transfer_use_H2_shielding; diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index 867a0cc8..a1232c98 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -233,7 +233,7 @@ "pisn200_metal_density", "y19_metal_density"] -_radiation_transfer_fields = \ +_base_radiation_transfer_fields = \ ["RT_heating_rate", "RT_HI_ionization_rate", "RT_HeI_ionization_rate", @@ -257,6 +257,19 @@ def _required_density_fields(my_chemistry): my_fields.extend(_metal_yield_densities) return my_fields +def _required_radiation_transfer_fields(my_chemistry): + my_fields = _base_radiation_transfer_fields.copy() + if my_chemistry.radiative_transfer_HDI_dissociation: + my_fields.append("RT_HDI_dissociation_rate") + if my_chemistry.radiative_transfer_metal_ionization: + my_fields.extend(["RT_CI_ionization_rate", + "RT_OI_ionization_rate"]) + if my_chemistry.radiative_transfer_metal_dissociation: + my_fields.extend(["RT_CO_dissociation_rate", + "RT_OH_dissociation_rate", + "RT_H2O_dissociation_rate"]) + return my_fields + def _required_extra_fields(my_chemistry): my_fields = _base_extra_fields.copy() if my_chemistry.use_volumetric_heating_rate == 1: @@ -266,7 +279,7 @@ def _required_extra_fields(my_chemistry): if my_chemistry.use_temperature_floor == 2: my_fields.append("temperature_floor") if my_chemistry.use_radiative_transfer == 1: - my_fields.extend(_radiation_transfer_fields) + my_fields.extend(_required_radiation_transfer_fields(my_chemistry)) if my_chemistry.H2_self_shielding == 2: my_fields.append("H2_self_shielding_length") if my_chemistry.H2_custom_shielding == 1: diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index 0dde10f6..bc85865b 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -213,6 +213,12 @@ cdef extern from "grackle_types.h": gr_float *RT_HeI_ionization_rate; gr_float *RT_HeII_ionization_rate; gr_float *RT_H2_dissociation_rate; + gr_float *RT_HDI_dissociation_rate; + gr_float *RT_CI_ionization_rate; + gr_float *RT_OI_ionization_rate; + gr_float *RT_CO_dissociation_rate; + gr_float *RT_OH_dissociation_rate; + gr_float *RT_H2O_dissociation_rate; gr_float *H2_self_shielding_length; gr_float *H2_custom_shielding_factor; gr_float *isrf_habing; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index 944b4a82..da18e421 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -795,6 +795,12 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.RT_HeI_ionization_rate = get_field(fc, "RT_HeI_ionization_rate") my_fields.RT_HeII_ionization_rate = get_field(fc, "RT_HeII_ionization_rate") my_fields.RT_H2_dissociation_rate = get_field(fc, "RT_H2_dissociation_rate") + my_fields.RT_HDI_dissociation_rate = get_field(fc, "RT_HDI_dissociation_rate") + my_fields.RT_CI_ionization_rate = get_field(fc, "RT_CI_ionization_rate") + my_fields.RT_OI_ionization_rate = get_field(fc, "RT_OI_ionization_rate") + my_fields.RT_CO_dissociation_rate = get_field(fc, "RT_CO_dissociation_rate") + my_fields.RT_OH_dissociation_rate = get_field(fc, "RT_OH_dissociation_rate") + my_fields.RT_H2O_dissociation_rate = get_field(fc, "RT_H2O_dissociation_rate") my_fields.H2_self_shielding_length = get_field(fc, "H2_self_shielding_length") my_fields.H2_custom_shielding_factor = get_field(fc, "H2_custom_shielding_factor") my_fields.isrf_habing = get_field(fc, "isrf_habing") From 5bf449c8c26c1e05d2f18ba70dfb0fda81e3a580 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 22 Aug 2024 17:06:18 +0100 Subject: [PATCH 071/151] Add the last of the new parameters. --- src/clib/grackle_chemistry_data_fields.def | 9 +++++++++ src/include/grackle_chemistry_data.h | 2 +- 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 24db2f35..8e70b2f5 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -217,6 +217,9 @@ ENTRY(radiative_transfer_HDI_dissociation, INT, 0) ENTRY(radiative_transfer_metal_ionization, INT, 0) ENTRY(radiative_transfer_metal_dissociation, INT, 0) +/* flag to signal H2 self-shielding is being done in hydro code */ +ENTRY(radiative_transfer_use_H2_shielding, INT, FALSE) + /* flag for approximiate self-shielding as well as spectrum averaged photo heating and photo ionization shielding factors */ @@ -251,6 +254,12 @@ ENTRY(collisional_ionisation_rates, INT, 1) //Collisional ionisation ENTRY(recombination_cooling_rates, INT, 1) //Recombination cooling ENTRY(bremsstrahlung_cooling_rates, INT, 1) //Bremsstrahlung cooling +/* flags for alternative rate calculations */ +ENTRY(use_stancil_lepp_dalgarno_1998, INT, FALSE) //Alternative calculation scheme for k50-k56 +ENTRY(use_omukai_gas_grain, INT, FALSE) //Alternative calculation scheme for gas_grain +ENTRY(use_uniform_grain_dist_gamma_isrf, INT, FALSE) //Alternative calculation scheme for gamma_isrf + + /* maximum number of subcycle iterations for solve_chemistry */ ENTRY(max_iterations, INT, 10000) diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 9ab2a096..858db972 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -184,7 +184,7 @@ typedef struct int radiative_transfer_metal_ionization; int radiative_transfer_metal_dissociation; - /* flag to H2 self-shielding in hydro code */ + /* flag to signal H2 self-shielding is being done in hydro code */ int radiative_transfer_use_H2_shielding; /* flag for approximiate self-shielding as well From 62ceb75b56cf8fad55bcf9618b8918539e193bfe Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 23 Aug 2024 11:43:46 +0100 Subject: [PATCH 072/151] Move calc_rates functions to initialize_rates. --- src/clib/grackle_chemistry_data_fields.def | 1 - src/clib/initialize_chemistry_data.c | 17 ----------------- src/clib/initialize_rates.c | 18 ++++++++++++++++++ 3 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 8e70b2f5..d3520cef 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -259,7 +259,6 @@ ENTRY(use_stancil_lepp_dalgarno_1998, INT, FALSE) //Alternative calculation sche ENTRY(use_omukai_gas_grain, INT, FALSE) //Alternative calculation scheme for gas_grain ENTRY(use_uniform_grain_dist_gamma_isrf, INT, FALSE) //Alternative calculation scheme for gamma_isrf - /* maximum number of subcycle iterations for solve_chemistry */ ENTRY(max_iterations, INT, 10000) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index d76f4c54..3a6c40d0 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -38,12 +38,6 @@ void auto_show_config(FILE *fp); void auto_show_flags(FILE *fp); grackle_version get_grackle_version(); void show_parameters(FILE *fp, chemistry_data *my_chemistry); -int calc_rates_metal(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units); -int calc_rates_dust(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units); int _free_cloudy_data(cloudy_data *my_cloudy, chemistry_data *my_chemistry, int primordial); int initialize_cloudy_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, @@ -319,17 +313,6 @@ int local_initialize_chemistry_data(chemistry_data *my_chemistry, //* Call initialise_rates to compute rate tables. initialize_rates(my_chemistry, my_rates, my_units, co_length_units, co_density_units); - /* Metal chemistry rates */ - if (calc_rates_metal(my_chemistry, my_rates, my_units) == FAIL) { - fprintf(stderr, "Error in calc_rates_metal.\n"); - return FAIL; - } - /* Dust rates */ - if (calc_rates_dust(my_chemistry, my_rates, my_units) == FAIL) { - fprintf(stderr, "Error in calc_rates_dust.\n"); - return FAIL; - } - /* Initialize Cloudy cooling. */ my_rates->cloudy_data_new = 1; int read_data; diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 7cfbc70e..15da90ea 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -89,6 +89,13 @@ #include "grackle_chemistry_data.h" #include "phys_constants.h" +int calc_rates_metal(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); +int calc_rates_dust(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); + //Define the type of a scalar rate function. typedef double (*scalar_rate_function)(double, chemistry_data*); @@ -542,6 +549,17 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra add_reaction_rate(&my_rates->grain_growth_rate, grain_growth_rate, kUnit, my_chemistry); } + /* Metal chemistry rates */ + if (calc_rates_metal(my_chemistry, my_rates, my_units) == FAIL) { + fprintf(stderr, "Error in calc_rates_metal.\n"); + return FAIL; + } + /* Dust rates */ + if (calc_rates_dust(my_chemistry, my_rates, my_units) == FAIL) { + fprintf(stderr, "Error in calc_rates_dust.\n"); + return FAIL; + } + //End of function definition. return SUCCESS; } From 2c6291b4ac4ec9cf0c6ae82a0ff3de0716935c0d Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 23 Aug 2024 12:14:18 +0100 Subject: [PATCH 073/151] Move calc dust rates functions inside calc_rates_dust and rename for consistency. --- src/clib/CMakeLists.txt | 16 +- src/clib/Make.config.objects | 18 +- src/clib/calc_rates_dust.c | 353 -- src/clib/calc_rates_dust_C13.c | 397 -- src/clib/calc_rates_dust_C20.c | 439 -- src/clib/calc_rates_dust_C25.c | 439 -- src/clib/calc_rates_dust_C30.c | 439 -- src/clib/calc_rates_dust_F13.c | 355 -- src/clib/calc_rates_dust_F15.c | 355 -- src/clib/calc_rates_dust_F50.c | 355 -- src/clib/calc_rates_dust_F80.c | 355 -- src/clib/calc_rates_dust_P170.c | 355 -- src/clib/calc_rates_dust_P200.c | 313 -- src/clib/calc_rates_dust_Y19.c | 145 - src/clib/calc_rates_dust_loc.c | 355 -- src/clib/initialize_dust_yields.c | 4419 +++++++++++++++++ ...l.c => initialize_metal_chemistry_rates.c} | 6 +- src/clib/initialize_rates.c | 16 +- 18 files changed, 4435 insertions(+), 4695 deletions(-) delete mode 100644 src/clib/calc_rates_dust.c delete mode 100644 src/clib/calc_rates_dust_C13.c delete mode 100644 src/clib/calc_rates_dust_C20.c delete mode 100644 src/clib/calc_rates_dust_C25.c delete mode 100644 src/clib/calc_rates_dust_C30.c delete mode 100644 src/clib/calc_rates_dust_F13.c delete mode 100644 src/clib/calc_rates_dust_F15.c delete mode 100644 src/clib/calc_rates_dust_F50.c delete mode 100644 src/clib/calc_rates_dust_F80.c delete mode 100644 src/clib/calc_rates_dust_P170.c delete mode 100644 src/clib/calc_rates_dust_P200.c delete mode 100644 src/clib/calc_rates_dust_Y19.c delete mode 100644 src/clib/calc_rates_dust_loc.c create mode 100644 src/clib/initialize_dust_yields.c rename src/clib/{calc_rates_metal.c => initialize_metal_chemistry_rates.c} (99%) diff --git a/src/clib/CMakeLists.txt b/src/clib/CMakeLists.txt index b1a467b9..4b20880e 100644 --- a/src/clib/CMakeLists.txt +++ b/src/clib/CMakeLists.txt @@ -123,6 +123,8 @@ add_library(Grackle_Grackle index_helper.c initialize_chemistry_data.c initialize_cloudy_data.c + initialize_dust_yields.c + initialize_metal_chemistry_rates.c initialize_rates.c initialize_UVbackground_data.c rate_functions.c @@ -130,20 +132,6 @@ add_library(Grackle_Grackle solve_chemistry.c update_UVbackground_rates.c utils.c - calc_rates_dust.c - calc_rates_dust_C13.c - calc_rates_dust_C20.c - calc_rates_dust_C25.c - calc_rates_dust_C30.c - calc_rates_dust_F13.c - calc_rates_dust_F15.c - calc_rates_dust_F50.c - calc_rates_dust_F80.c - calc_rates_dust_P170.c - calc_rates_dust_P200.c - calc_rates_dust_Y19.c - calc_rates_dust_loc.c - calc_rates_metal.c # auto-generated C source files ${CMAKE_CURRENT_BINARY_DIR}/auto_general.c diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index 031c4870..aea781bf 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -29,31 +29,19 @@ OBJS_CONFIG_LIB = \ index_helper.lo \ initialize_chemistry_data.lo \ initialize_cloudy_data.lo \ + initialize_dust_yields.lo \ + initialize_metal_chemistry_rates.lo \ + initialize_rates.lo \ initialize_UVbackground_data.lo \ interpolators_g.lo \ set_default_chemistry_parameters.lo \ solve_chemistry.lo \ solve_rate_cool_g.lo \ update_UVbackground_rates.lo \ - calc_rates_metal.lo \ - calc_rates_dust.lo \ - calc_rates_dust_loc.lo \ - calc_rates_dust_C13.lo \ - calc_rates_dust_C20.lo \ - calc_rates_dust_C25.lo \ - calc_rates_dust_C30.lo \ - calc_rates_dust_F13.lo \ - calc_rates_dust_F15.lo \ - calc_rates_dust_F50.lo \ - calc_rates_dust_F80.lo \ - calc_rates_dust_P170.lo \ - calc_rates_dust_P200.lo \ - calc_rates_dust_Y19.lo \ lookup_cool_rates0d.lo \ calc_tdust_1d_g.lo \ calc_tdust_3d_g.lo \ calc_grain_size_increment_1d.lo \ rate_functions.lo \ - initialize_rates.lo \ gaussj_g.lo \ utils.lo diff --git a/src/clib/calc_rates_dust.c b/src/clib/calc_rates_dust.c deleted file mode 100644 index b5cf4d22..00000000 --- a/src/clib/calc_rates_dust.c +++ /dev/null @@ -1,353 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_loc (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_C13 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_C20 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_C25 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_C30 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_F13 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_F15 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_F50 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_F80 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); -int calc_rates_dust_Y19 (int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double kunit, double coolunit); - - -int calc_rates_dust(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units) -{ - -//-------kdMgSiO3 : Mg + SiO + 2H2O -> MgSiO3 + 2H2I -//-------kdAC : C -> AC - -//-------kdSiM : Si -> SiM -//-------kdFeM : Fe -> FeM -//-------kdMg2SiO4 : 2Mg + SiO + 3H2O -> Mg2SiO4 + 3H2I -//-------kdFe3O4 : 3Fe + 4H2O -> Fe3O4 + 4H2I -//-------kdSiO2D : SiO2 -> SiO2D -//-------kdMgO : Mg + H2O -> MgO + H2I -//-------kdFeS : Fe + S -> FeS -//-------kdAl2O3 : 2Al + 3H2O -> Al2O3 + 3H2I - -//-------kdreforg : 0.5CO + 0.5CH2 + 1.2N -> reforg (C:H:O:N = 1:1:0.5:1.2) -//-------kdvolorg : CO + 2H2I -> volorg (CH3OH) -//-------kdH2Oice : H2O -> H2Oice - - - double co_length_units, co_density_units; - if (my_units->comoving_coordinates == TRUE) { - co_length_units = my_units->length_units; - co_density_units = my_units->density_units; - } - else { - co_length_units = my_units->length_units * - my_units->a_value * my_units->a_units; - co_density_units = my_units->density_units / - POW(my_units->a_value * my_units->a_units, 3); - } - - int ispecies = my_chemistry->primordial_chemistry; - int igammah = my_chemistry->photoelectric_heating; - int idust = my_chemistry->h2_on_dust; - int idustall = my_chemistry->dust_chemistry; - int nratec = my_chemistry->NumberOfTemperatureBins; - double aye = my_units->a_value; - double temstart = my_chemistry->TemperatureStart; - double temend = my_chemistry->TemperatureEnd; - int casebrates = my_chemistry->CaseBRecombination; - int threebody = my_chemistry->three_body_rate; - double uxyz = co_length_units; - double uaye = my_units->a_units; - double urho = co_density_units; - double utim = my_units->time_units; - - int i,j,idt; - double logttt, ttt, tev, logtev, - xx, dum, tbase1, xbase1, kunit, coolunit, - dbase1, dlogtem, kunit_3bdy, cierate, - grain_coef, fgr, d_ttt, d_logttt, d_dlogtem, - ttt2, ttt300, d_ttt2, tk9, lambdaHI, lambdaHeII, - lambdaHeIII, grbeta; - double tm, HDLR, HDLV, lt, t3, lt3; - int anydust; -// -// Set flag for dust-related options -// - anydust = (idust > 0) || (idustall > 0); -// -// -// Get conversion units -// -// t/x/dbase1 is the number (z dependant) that converts from the -// dimensionless code units to physical units. Also, in the -// code aye = 1 at z=zinit, so to convert the usual a (=1 at z=0) -// to a~ (written in the code as aye), we use a = a~*[a] -// - tbase1 = utim; - xbase1 = uxyz/(aye*uaye); // uxyz is [x]*a - dbase1 = urho*pow(aye*uaye, 3);// urho is [dens]/a^3 -// -// 1) Set the dimensions of the (non-radiative) rate coefficients. -// Note that we have included the units that convert density to -// number density, so the rate equations should look like -// (in dimensionless units, hence the primes): -// -// d(d0~)/dt~ = k~ * d1~ * d2~ / a~^3 -// -// where k~ is the dimenionless rate coefficients and d0-2~ are three -// dimensionless densities (i.e. d = [dens]*d~) and a~ is the -// dimensionless expansion coefficient (see above). -// -// rate eqn : delta(n0) = k * n1 * n2 * dt / a^3 -// rate eqn units : [dens]/mh = k * [dens]/mh * [dens]/mh * [time] / [a]^3 -// rate eqn dimless: delta(n0~) = k~ * n1~ * n2~ * dt~ / a~^3 -// so: k = [k] * k~ where [k] = ( [a]^3 * mh ) / ( [dens] * [time] ) (~) -// reminder: the number densities here are normalized with [dens] which -// is not a constant (it has a factor a^3), so the number -// densities must be converted from comoving to proper. -// - kunit = (pow(uaye, 3) * mh) / (dbase1 * tbase1); - kunit_3bdy = kunit * (pow(uaye, 3) * mh) / dbase1; -// -// 2) Set the dimension of the cooling coefficients (including constants) -// (this equation has a rho because e is the specifi//energy, not -// energy/unit volume). -// delta(e) = L * n1 * n2 * dt / dens / a^3 -// [e] = L * [dens]/mh * [dens]/mh * [time] / [dens] / [a]^3 -// delta(e~) = L~ * n1~ * n2~ * dt~ / dens~ / a~^3 [~] -// so L = [L] * L~ where [L] = [e] * mh**2 * [a]^3 / ([dens] * [time]) [~] -// but [e] = ([a]*[x])**2 / [time]**2 and ([a] = 1 / (1 + zri) ) -// [L] = ([a]**5 * [x]**2 * mh**2) / ([dens] * [time]**3) -// - coolunit = (pow(uaye, 5) * pow(xbase1, 2) * pow(mh, 2)) / (pow(tbase1, 3) * dbase1); -// -// Note: some of the coffiecients have only one power of n. These -// do not have the /a^3 factor, also they have units -// [L1] = ([a]**2 * [x]**2 * mh) / [time]**3 -// = [L] * [dens] * [a]**3 / mh -// This is done through the dom variable in cool.src -// (some have three powers of n and they are different by the -// reciprocal of the above factor multiplying [L]). -// -// 3) the units for the radiative rate coefficients is just 1/[time] -// -// 4) Energy transfer from gas to dust grains, following equation 2.15 -// of Hollenbach & McKee (1989). -// Normalize to the HM89 dust to gas ratio. - fgr = 0.009387; - grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; -// -// Compute log spacing in temperature -// - ttt = temstart; - logttt = log(ttt); - dlogtem= (log(temend) - log(temstart))/(double)(nratec-1); -// -// Compute log spacing in dust temperature -// -// d_ttt = dtemstart; -// d_logttt = log(d_ttt); -// d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); - - my_rates->gr_N = calloc(2, sizeof(int)); - - if (ispecies == 0) - return SUCCESS; - -// printf("%13.5e %13.5e %13.5e\n" -// , tbase1 -// , xbase1 -// , dbase1 -// ); -// -// Initialize constants to tiny -// - int ifunc; - int NSN, NTd, Nfd, Nmom; - double Td0, fd0; - double dTd; - int iSN, iTd, imom, itab; - - NSN = 12; - my_rates->SN0_N = NSN; - - my_rates->SN0_XC = malloc(NSN * sizeof(double)); - my_rates->SN0_XO = malloc(NSN * sizeof(double)); - my_rates->SN0_XMg = malloc(NSN * sizeof(double)); - my_rates->SN0_XAl = malloc(NSN * sizeof(double)); - my_rates->SN0_XSi = malloc(NSN * sizeof(double)); - my_rates->SN0_XS = malloc(NSN * sizeof(double)); - my_rates->SN0_XFe = malloc(NSN * sizeof(double)); - - my_rates->SN0_fC = malloc(NSN * sizeof(double)); - my_rates->SN0_fO = malloc(NSN * sizeof(double)); - my_rates->SN0_fMg = malloc(NSN * sizeof(double)); - my_rates->SN0_fAl = malloc(NSN * sizeof(double)); - my_rates->SN0_fSi = malloc(NSN * sizeof(double)); - my_rates->SN0_fS = malloc(NSN * sizeof(double)); - my_rates->SN0_fFe = malloc(NSN * sizeof(double)); - - my_rates->SN0_fSiM = malloc(NSN * sizeof(double)); - my_rates->SN0_fFeM = malloc(NSN * sizeof(double)); - my_rates->SN0_fMg2SiO4 = malloc(NSN * sizeof(double)); - my_rates->SN0_fMgSiO3 = malloc(NSN * sizeof(double)); - my_rates->SN0_fFe3O4 = malloc(NSN * sizeof(double)); - my_rates->SN0_fAC = malloc(NSN * sizeof(double)); - my_rates->SN0_fSiO2D = malloc(NSN * sizeof(double)); - my_rates->SN0_fMgO = malloc(NSN * sizeof(double)); - my_rates->SN0_fFeS = malloc(NSN * sizeof(double)); - my_rates->SN0_fAl2O3 = malloc(NSN * sizeof(double)); - my_rates->SN0_freforg = malloc(NSN * sizeof(double)); - my_rates->SN0_fvolorg = malloc(NSN * sizeof(double)); - my_rates->SN0_fH2Oice = malloc(NSN * sizeof(double)); - - for(iSN = 0; iSN < NSN; iSN++) { - my_rates->SN0_XC [iSN] = 0.0; - my_rates->SN0_XO [iSN] = 0.0; - my_rates->SN0_XMg[iSN] = 0.0; - my_rates->SN0_XAl[iSN] = 0.0; - my_rates->SN0_XSi[iSN] = 0.0; - my_rates->SN0_XS [iSN] = 0.0; - my_rates->SN0_XFe[iSN] = 0.0; - - my_rates->SN0_fC [iSN] = 0.0; - my_rates->SN0_fO [iSN] = 0.0; - my_rates->SN0_fMg[iSN] = 0.0; - my_rates->SN0_fAl[iSN] = 0.0; - my_rates->SN0_fSi[iSN] = 0.0; - my_rates->SN0_fS [iSN] = 0.0; - my_rates->SN0_fFe[iSN] = 0.0; - - my_rates->SN0_fSiM [iSN] = 0.0; - my_rates->SN0_fFeM [iSN] = 0.0; - my_rates->SN0_fMg2SiO4 [iSN] = 0.0; - my_rates->SN0_fMgSiO3 [iSN] = 0.0; - my_rates->SN0_fFe3O4 [iSN] = 0.0; - my_rates->SN0_fAC [iSN] = 0.0; - my_rates->SN0_fSiO2D [iSN] = 0.0; - my_rates->SN0_fMgO [iSN] = 0.0; - my_rates->SN0_fFeS [iSN] = 0.0; - my_rates->SN0_fAl2O3 [iSN] = 0.0; - my_rates->SN0_freforg [iSN] = 0.0; - my_rates->SN0_fvolorg [iSN] = 0.0; - my_rates->SN0_fH2Oice [iSN] = 0.0; - } - - my_rates->SN0_r0SiM = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0FeM = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0Mg2SiO4 = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0MgSiO3 = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0Fe3O4 = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0AC = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0SiO2D = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0MgO = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0FeS = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0Al2O3 = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0reforg = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0volorg = malloc(NSN * 3 * sizeof(double)); - my_rates->SN0_r0H2Oice = malloc(NSN * 3 * sizeof(double)); - - itab = 0; - for(iSN = 0; iSN < NSN; iSN++) { - for(imom = 0; imom < 3; imom++) { - my_rates->SN0_r0SiM [itab] = 0.0; - my_rates->SN0_r0FeM [itab] = 0.0; - my_rates->SN0_r0Mg2SiO4 [itab] = 0.0; - my_rates->SN0_r0MgSiO3 [itab] = 0.0; - my_rates->SN0_r0Fe3O4 [itab] = 0.0; - my_rates->SN0_r0AC [itab] = 0.0; - my_rates->SN0_r0SiO2D [itab] = 0.0; - my_rates->SN0_r0MgO [itab] = 0.0; - my_rates->SN0_r0FeS [itab] = 0.0; - my_rates->SN0_r0Al2O3 [itab] = 0.0; - my_rates->SN0_r0reforg [itab] = 0.0; - my_rates->SN0_r0volorg [itab] = 0.0; - my_rates->SN0_r0H2Oice [itab] = 0.0; - itab++; - } - } - - NTd = 35; - Td0 = 0.0000000; - dTd = 0.1000000; - Nmom = 4; - - my_rates->gr_Td = malloc(NTd * Nmom * sizeof(double)); - - my_rates->gr_Size = NTd * Nmom; - my_rates->gr_N[0] = Nmom; - my_rates->gr_N[1] = NTd; - my_rates->gr_dT = dTd; - for(iTd = 0; iTd < NTd; iTd++) - my_rates->gr_Td[iTd] = Td0 + (double)iTd * dTd; - - my_rates->SN0_kpSiM = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpFeM = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpMg2SiO4 = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpMgSiO3 = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpFe3O4 = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpAC = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpSiO2D = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpMgO = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpFeS = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpAl2O3 = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpreforg = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpvolorg = malloc(NSN * Nmom * NTd * sizeof(double)); - my_rates->SN0_kpH2Oice = malloc(NSN * Nmom * NTd * sizeof(double)); - - itab = 0; - for(iSN = 0; iSN < NSN; iSN++) { - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab] = 0.0; - my_rates->SN0_kpFeM [itab] = 0.0; - my_rates->SN0_kpMg2SiO4 [itab] = 0.0; - my_rates->SN0_kpMgSiO3 [itab] = 0.0; - my_rates->SN0_kpFe3O4 [itab] = 0.0; - my_rates->SN0_kpAC [itab] = 0.0; - my_rates->SN0_kpSiO2D [itab] = 0.0; - my_rates->SN0_kpMgO [itab] = 0.0; - my_rates->SN0_kpFeS [itab] = 0.0; - my_rates->SN0_kpAl2O3 [itab] = 0.0; - my_rates->SN0_kpreforg [itab] = 0.0; - my_rates->SN0_kpvolorg [itab] = 0.0; - my_rates->SN0_kpH2Oice [itab] = 0.0; - itab++; - } - } - } - - ifunc = calc_rates_dust_loc ( 0, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C13 ( 1, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C20 ( 2, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C25 ( 3, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C30 ( 4, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F13 ( 5, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F15 ( 6, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F50 ( 7, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F80 ( 8, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_P170( 9, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_P200(10, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_Y19 (11, my_chemistry, my_rates, kunit, coolunit); - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_C13.c b/src/clib/calc_rates_dust_C13.c deleted file mode 100644 index a12b263a..00000000 --- a/src/clib/calc_rates_dust_C13.c +++ /dev/null @@ -1,397 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_C13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 2.65314e-01; - my_rates->SN0_XO [iSN] = 3.00982e-01; - my_rates->SN0_XMg[iSN] = 3.06651e-02; - my_rates->SN0_XAl[iSN] = 2.47296e-04; - my_rates->SN0_XSi[iSN] = 6.38319e-02; - my_rates->SN0_XS [iSN] = 3.40910e-02; - my_rates->SN0_XFe[iSN] = 9.62448e-02; - - my_rates->SN0_fC [iSN] = 2.16731e-01; - my_rates->SN0_fO [iSN] = 2.99231e-01; - my_rates->SN0_fMg[iSN] = 3.03586e-02; - my_rates->SN0_fAl[iSN] = 2.47296e-04; - my_rates->SN0_fSi[iSN] = 4.59041e-02; - my_rates->SN0_fS [iSN] = 3.40903e-02; - my_rates->SN0_fFe[iSN] = 7.22586e-02; - - my_rates->SN0_fSiM [iSN] = 1.65746e-02; - my_rates->SN0_fFeM [iSN] = 2.39849e-02; - my_rates->SN0_fMg2SiO4 [iSN] = 8.69522e-04; - my_rates->SN0_fMgSiO3 [iSN] = 2.87802e-06; - my_rates->SN0_fAC [iSN] = 4.85826e-02; - my_rates->SN0_fSiO2D [iSN] = 2.52534e-03; - my_rates->SN0_fMgO [iSN] = 1.28672e-05; - my_rates->SN0_fFeS [iSN] = 2.09730e-06; - - itab0 = 3 * iSN; - my_rates->SN0_r0SiM [itab0 + 0] = 1.68557e-06; - my_rates->SN0_r0FeM [itab0 + 0] = 4.62542e-06; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.82163e-06; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 7.26303e-07; - my_rates->SN0_r0AC [itab0 + 0] = 4.82296e-06; - my_rates->SN0_r0SiO2D [itab0 + 0] = 1.33530e-06; - my_rates->SN0_r0MgO [itab0 + 0] = 1.59029e-06; - my_rates->SN0_r0FeS [itab0 + 0] = 6.16010e-07; - - my_rates->SN0_r0SiM [itab0 + 1] = 9.75226e-12; - my_rates->SN0_r0FeM [itab0 + 1] = 3.82292e-11; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 5.83823e-12; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 7.49856e-13; - my_rates->SN0_r0AC [itab0 + 1] = 3.91353e-11; - my_rates->SN0_r0SiO2D [itab0 + 1] = 5.91862e-12; - my_rates->SN0_r0MgO [itab0 + 1] = 7.21459e-12; - my_rates->SN0_r0FeS [itab0 + 1] = 4.56500e-13; - - my_rates->SN0_r0SiM [itab0 + 2] = 1.74046e-16; - my_rates->SN0_r0FeM [itab0 + 2] = 4.68445e-16; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 3.61356e-17; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.57511e-18; - my_rates->SN0_r0AC [itab0 + 2] = 5.15140e-16; - my_rates->SN0_r0SiO2D [itab0 + 2] = 5.31739e-17; - my_rates->SN0_r0MgO [itab0 + 2] = 4.84120e-17; - my_rates->SN0_r0FeS [itab0 + 2] = 4.16699e-19; - - NTd = 35; - Nmom = 4; - - double C13_kpSiM[] = - { 1.54619e-01, 2.60128e-07, 1.49475e-12, 2.65148e-17, - 1.94656e-01, 3.27554e-07, 1.88361e-12, 3.34351e-17, - 2.45059e-01, 4.12439e-07, 2.37316e-12, 4.21472e-17, - 3.08513e-01, 5.19301e-07, 2.98947e-12, 5.31150e-17, - 3.88404e-01, 6.53894e-07, 3.76675e-12, 6.69643e-17, - 4.88982e-01, 8.23350e-07, 4.74559e-12, 8.44087e-17, - 6.15605e-01, 1.03673e-06, 5.97899e-12, 1.06403e-16, - 7.75006e-01, 1.30539e-06, 7.53301e-12, 1.34131e-16, - 9.75366e-01, 1.64315e-06, 9.48791e-12, 1.69031e-16, - 1.22493e+00, 2.06392e-06, 1.19246e-11, 2.12553e-16, - 1.52116e+00, 2.56344e-06, 1.48192e-11, 2.64285e-16, - 1.83681e+00, 3.09586e-06, 1.79072e-11, 3.19511e-16, - 2.15662e+00, 3.63549e-06, 2.10413e-11, 3.75635e-16, - 2.55502e+00, 4.30820e-06, 2.49580e-11, 4.45921e-16, - 3.22790e+00, 5.44497e-06, 3.15890e-11, 5.65115e-16, - 4.33126e+00, 7.30995e-06, 4.24882e-11, 7.61352e-16, - 5.81498e+00, 9.82030e-06, 5.72103e-11, 1.02723e-15, - 7.48294e+00, 1.26484e-05, 7.39233e-11, 1.33106e-15, - 9.21324e+00, 1.55973e-05, 9.16644e-11, 1.65851e-15, - 1.11943e+01, 1.90119e-05, 1.13021e-10, 2.06536e-15, - 1.39990e+01, 2.39150e-05, 1.45136e-10, 2.69938e-15, - 1.78867e+01, 3.08010e-05, 1.92146e-10, 3.65687e-15, - 2.17798e+01, 3.79266e-05, 2.45744e-10, 4.82338e-15, - 2.38104e+01, 4.23268e-05, 2.93339e-10, 6.06677e-15, - 2.31200e+01, 4.26489e-05, 3.30423e-10, 7.40538e-15, - 2.05061e+01, 3.98990e-05, 3.56330e-10, 8.76054e-15, - 1.74011e+01, 3.59849e-05, 3.69684e-10, 9.86673e-15, - 1.47227e+01, 3.22080e-05, 3.69774e-10, 1.04731e-14, - 1.27456e+01, 2.91368e-05, 3.59951e-10, 1.05598e-14, - 1.18944e+01, 2.82426e-05, 3.62521e-10, 1.07315e-14, - 1.43878e+01, 3.74123e-05, 4.87177e-10, 1.37994e-14, - 2.85377e+01, 9.23385e-05, 1.20077e-09, 3.00478e-14, - 7.93256e+01, 3.11569e-04, 3.91124e-09, 8.56317e-14, - 2.33021e+02, 9.78251e-04, 1.15601e-08, 2.28453e-13, - 6.42052e+02, 2.55294e-03, 2.77058e-08, 5.06000e-13 }; - - double C13_kpFeM[] = - { 5.88921e-03, 6.87770e-08, 1.06227e-12, 2.02349e-17, - 1.01153e-02, 1.15444e-07, 1.74157e-12, 3.24501e-17, - 1.53919e-02, 1.73359e-07, 2.57952e-12, 4.74426e-17, - 2.20096e-02, 2.45791e-07, 3.62468e-12, 6.61001e-17, - 3.50047e-02, 3.82752e-07, 5.51942e-12, 9.85221e-17, - 5.25286e-02, 5.65069e-07, 8.00632e-12, 1.40508e-16, - 7.91090e-02, 8.36026e-07, 1.16179e-11, 2.00078e-16, - 1.19191e-01, 1.23677e-06, 1.68430e-11, 2.84365e-16, - 1.79251e-01, 1.82633e-06, 2.43704e-11, 4.03226e-16, - 2.66584e-01, 2.66955e-06, 3.49349e-11, 5.66851e-16, - 3.94058e-01, 3.87941e-06, 4.97989e-11, 7.92464e-16, - 5.74681e-01, 5.56462e-06, 7.01108e-11, 1.09474e-15, - 8.20409e-01, 7.81996e-06, 9.68130e-11, 1.48491e-15, - 1.14378e+00, 1.07400e-05, 1.30804e-10, 1.97313e-15, - 1.55566e+00, 1.44006e-05, 1.72756e-10, 2.56649e-15, - 2.06561e+00, 1.88620e-05, 2.23158e-10, 3.26978e-15, - 2.68069e+00, 2.41572e-05, 2.82187e-10, 4.08370e-15, - 3.40683e+00, 3.03006e-05, 3.49792e-10, 5.00618e-15, - 4.25797e+00, 3.73606e-05, 4.26499e-10, 6.04358e-15, - 5.27551e+00, 4.56092e-05, 5.14976e-10, 7.23179e-15, - 6.55438e+00, 5.57066e-05, 6.21908e-10, 8.66078e-15, - 8.27812e+00, 6.89310e-05, 7.60263e-10, 1.05052e-14, - 1.07753e+01, 8.75306e-05, 9.52770e-10, 1.30714e-14, - 1.46156e+01, 1.15279e-04, 1.23703e-09, 1.68635e-14, - 2.07765e+01, 1.58349e-04, 1.67242e-09, 2.26556e-14, - 3.09403e+01, 2.26776e-04, 2.35074e-09, 3.15878e-14, - 4.80249e+01, 3.37152e-04, 3.41710e-09, 4.53799e-14, - 7.70965e+01, 5.17359e-04, 5.10858e-09, 6.67630e-14, - 1.26831e+02, 8.14201e-04, 7.81618e-09, 1.00160e-13, - 2.11638e+02, 1.30438e-03, 1.21704e-08, 1.52564e-13, - 3.54644e+02, 2.11006e-03, 1.91598e-08, 2.34688e-13, - 5.91556e+02, 3.41851e-03, 3.02724e-08, 3.62228e-13, - 9.74370e+02, 5.49677e-03, 4.75739e-08, 5.56235e-13, - 1.56930e+03, 8.65788e-03, 7.33192e-08, 8.38100e-13, - 2.44406e+03, 1.31389e-02, 1.08763e-07, 1.21599e-12 }; - - double C13_kpMg2SiO4[] = - { 1.05240e-01, 1.91709e-07, 6.14415e-13, 3.80291e-18, - 1.32588e-01, 2.41526e-07, 7.74078e-13, 4.79114e-18, - 1.67016e-01, 3.04243e-07, 9.75080e-13, 6.03524e-18, - 2.10360e-01, 3.83198e-07, 1.22813e-12, 7.60148e-18, - 2.71887e-01, 4.95279e-07, 1.58734e-12, 9.82485e-18, - 3.55694e-01, 6.47944e-07, 2.07663e-12, 1.28533e-17, - 4.84932e-01, 8.83369e-07, 2.83116e-12, 1.75235e-17, - 6.99767e-01, 1.27472e-06, 4.08543e-12, 2.52870e-17, - 1.05860e+00, 1.92838e-06, 6.18042e-12, 3.82543e-17, - 1.62902e+00, 2.96748e-06, 9.51075e-12, 5.88683e-17, - 2.54260e+00, 4.63171e-06, 1.48447e-11, 9.18851e-17, - 3.96490e+00, 7.22268e-06, 2.31492e-11, 1.43293e-16, - 6.10635e+00, 1.11237e-05, 3.56530e-11, 2.20699e-16, - 9.28776e+00, 1.69193e-05, 5.42303e-11, 3.35716e-16, - 1.39267e+01, 2.53704e-05, 8.13220e-11, 5.03475e-16, - 2.05388e+01, 3.74163e-05, 1.19943e-10, 7.42685e-16, - 3.00662e+01, 5.47749e-05, 1.75612e-10, 1.08767e-15, - 4.55134e+01, 8.29222e-05, 2.65919e-10, 1.64778e-15, - 7.47928e+01, 1.36281e-04, 4.37190e-10, 2.71088e-15, - 1.29641e+02, 2.36241e-04, 7.58090e-10, 4.70339e-15, - 2.14861e+02, 3.91558e-04, 1.25676e-09, 7.80036e-15, - 3.20074e+02, 5.83333e-04, 1.87266e-09, 1.16272e-14, - 4.29885e+02, 7.83522e-04, 2.51590e-09, 1.56273e-14, - 5.31008e+02, 9.67906e-04, 3.10866e-09, 1.93168e-14, - 5.99926e+02, 1.09359e-03, 3.51289e-09, 2.18342e-14, - 6.06790e+02, 1.10614e-03, 3.55349e-09, 2.20891e-14, - 5.43501e+02, 9.90793e-04, 3.18304e-09, 1.97873e-14, - 4.33743e+02, 7.90717e-04, 2.54035e-09, 1.57927e-14, - 3.13466e+02, 5.71463e-04, 1.83604e-09, 1.14151e-14, - 2.09115e+02, 3.81238e-04, 1.22500e-09, 7.61738e-15, - 1.31224e+02, 2.39260e-04, 7.69004e-10, 4.78403e-15, - 7.91470e+01, 1.44373e-04, 4.64502e-10, 2.89404e-15, - 4.74663e+01, 8.67304e-05, 2.80053e-10, 1.75354e-15, - 2.98668e+01, 5.48299e-05, 1.78713e-10, 1.13252e-15, - 2.08636e+01, 3.86952e-05, 1.28439e-10, 8.30592e-16 }; - - double C13_kpMgSiO3[] = - { 2.19890e-02, 1.59707e-08, 1.64886e-14, 3.46350e-20, - 3.90612e-02, 2.83703e-08, 2.92903e-14, 6.15261e-20, - 6.05539e-02, 4.39805e-08, 4.54068e-14, 9.53799e-20, - 8.76116e-02, 6.36326e-08, 6.56961e-14, 1.37999e-19, - 1.43288e-01, 1.04070e-07, 1.07445e-13, 2.25699e-19, - 2.19266e-01, 1.59254e-07, 1.64418e-13, 3.45380e-19, - 3.36256e-01, 2.44223e-07, 2.52144e-13, 5.29662e-19, - 5.14336e-01, 3.73564e-07, 3.85679e-13, 8.10191e-19, - 7.97216e-01, 5.79021e-07, 5.97800e-13, 1.25585e-18, - 1.25414e+00, 9.10886e-07, 9.40430e-13, 1.97579e-18, - 2.03450e+00, 1.47766e-06, 1.52560e-12, 3.20555e-18, - 3.34648e+00, 2.43056e-06, 2.50942e-12, 5.27367e-18, - 5.45894e+00, 3.96485e-06, 4.09354e-12, 8.60504e-18, - 8.82118e+00, 6.40687e-06, 6.61493e-12, 1.39111e-17, - 1.41825e+01, 1.03009e-05, 1.06356e-11, 2.23816e-17, - 2.28420e+01, 1.65903e-05, 1.71302e-11, 3.60870e-17, - 3.71180e+01, 2.69593e-05, 2.78383e-11, 5.87421e-17, - 6.14285e+01, 4.46166e-05, 4.60756e-11, 9.74574e-17, - 1.03848e+02, 7.54274e-05, 7.79023e-11, 1.65248e-16, - 1.75510e+02, 1.27478e-04, 1.31675e-10, 2.80026e-16, - 2.82066e+02, 2.04875e-04, 2.11635e-10, 4.50867e-16, - 4.14529e+02, 3.01090e-04, 3.11041e-10, 6.63478e-16, - 5.59986e+02, 4.06746e-04, 4.20208e-10, 8.97036e-16, - 7.11059e+02, 5.16484e-04, 5.33582e-10, 1.13854e-15, - 8.40851e+02, 6.10764e-04, 6.30953e-10, 1.34372e-15, - 8.95368e+02, 6.50365e-04, 6.71811e-10, 1.42700e-15, - 8.40461e+02, 6.10482e-04, 6.30563e-10, 1.33611e-15, - 6.96732e+02, 5.06082e-04, 5.22696e-10, 1.10542e-15, - 5.18234e+02, 3.76427e-04, 3.88766e-10, 8.21088e-16, - 3.52885e+02, 2.56323e-04, 2.64719e-10, 5.58648e-16, - 2.24228e+02, 1.62872e-04, 1.68207e-10, 3.54873e-16, - 1.35145e+02, 9.81654e-05, 1.01382e-10, 2.13970e-16, - 7.83182e+01, 5.68892e-05, 5.87587e-11, 1.24192e-16, - 4.41610e+01, 3.20799e-05, 3.31421e-11, 7.03026e-17, - 2.46026e+01, 1.78814e-05, 1.84973e-11, 3.95672e-17 }; - - double C13_kpAC[] = - { 3.27960e-01, 1.58173e-06, 1.28346e-11, 1.68940e-16, - 4.38754e-01, 2.11613e-06, 1.71717e-11, 2.26045e-16, - 5.78236e-01, 2.78890e-06, 2.26319e-11, 2.97935e-16, - 7.53833e-01, 3.63586e-06, 2.95057e-11, 3.88440e-16, - 1.04018e+00, 5.01714e-06, 4.07179e-11, 5.36095e-16, - 1.41744e+00, 6.83702e-06, 5.54910e-11, 7.30661e-16, - 1.95305e+00, 9.42082e-06, 7.64677e-11, 1.00698e-15, - 2.71551e+00, 1.30993e-05, 1.06337e-10, 1.40054e-15, - 3.79716e+00, 1.83183e-05, 1.48729e-10, 1.95931e-15, - 5.29823e+00, 2.55621e-05, 2.07584e-10, 2.73540e-15, - 7.37977e+00, 3.56090e-05, 2.89250e-10, 3.81296e-15, - 1.02196e+01, 4.93202e-05, 4.00773e-10, 5.28580e-15, - 1.40471e+01, 6.78071e-05, 5.51275e-10, 7.27585e-15, - 1.92118e+01, 9.27674e-05, 7.54736e-10, 9.97084e-15, - 2.61798e+01, 1.26469e-04, 1.02994e-09, 1.36251e-14, - 3.55647e+01, 1.71912e-04, 1.40197e-09, 1.85822e-14, - 4.82256e+01, 2.33320e-04, 1.90655e-09, 2.53388e-14, - 6.54391e+01, 3.17003e-04, 2.59771e-09, 3.46585e-14, - 8.90003e+01, 4.31918e-04, 3.55359e-09, 4.76706e-14, - 1.21150e+02, 5.89447e-04, 4.87725e-09, 6.59296e-14, - 1.64482e+02, 8.03274e-04, 6.70152e-09, 9.15912e-14, - 2.22238e+02, 1.09138e-03, 9.21653e-09, 1.27994e-13, - 2.99304e+02, 1.48143e-03, 1.27247e-08, 1.80612e-13, - 4.02975e+02, 2.01378e-03, 1.76517e-08, 2.56967e-13, - 5.41945e+02, 2.73383e-03, 2.44284e-08, 3.63965e-13, - 7.24087e+02, 3.67841e-03, 3.33149e-08, 5.04207e-13, - 9.57733e+02, 4.88178e-03, 4.44353e-08, 6.76055e-13, - 1.25789e+03, 6.40887e-03, 5.80974e-08, 8.78814e-13, - 1.65268e+03, 8.39077e-03, 7.51368e-08, 1.11835e-12, - 2.18798e+03, 1.10499e-02, 9.71231e-08, 1.40975e-12, - 2.93400e+03, 1.47364e-02, 1.26617e-07, 1.77953e-12, - 3.99924e+03, 2.00041e-02, 1.67709e-07, 2.27029e-12, - 5.55224e+03, 2.77223e-02, 2.26777e-07, 2.94699e-12, - 7.83754e+03, 3.91330e-02, 3.12657e-07, 3.89444e-12, - 1.11477e+04, 5.56050e-02, 4.34205e-07, 5.18557e-12 }; - - double C13_kpSiO2D[] = - { 7.60358e-02, 1.01529e-07, 4.49989e-13, 4.04236e-18, - 9.07205e-02, 1.21137e-07, 5.36902e-13, 4.82320e-18, - 1.09207e-01, 1.45823e-07, 6.46320e-13, 5.80621e-18, - 1.32481e-01, 1.76900e-07, 7.84068e-13, 7.04376e-18, - 1.58907e-01, 2.12188e-07, 9.40480e-13, 8.44905e-18, - 1.91565e-01, 2.55795e-07, 1.13377e-12, 1.01857e-17, - 2.30490e-01, 3.07773e-07, 1.36416e-12, 1.22557e-17, - 2.76795e-01, 3.69605e-07, 1.63824e-12, 1.47181e-17, - 3.33074e-01, 4.44757e-07, 1.97136e-12, 1.77112e-17, - 4.05326e-01, 5.41239e-07, 2.39905e-12, 2.15541e-17, - 5.08162e-01, 6.78559e-07, 3.00776e-12, 2.70236e-17, - 6.72474e-01, 8.97974e-07, 3.98043e-12, 3.57640e-17, - 9.48554e-01, 1.26665e-06, 5.61486e-12, 5.04526e-17, - 1.41789e+00, 1.89344e-06, 8.39396e-12, 7.54321e-17, - 2.19504e+00, 2.93130e-06, 1.29962e-11, 1.16808e-16, - 3.46727e+00, 4.63056e-06, 2.05341e-11, 1.84616e-16, - 5.76879e+00, 7.70562e-06, 3.41883e-11, 3.07633e-16, - 1.17206e+01, 1.56620e-05, 6.95719e-11, 6.27184e-16, - 3.16503e+01, 4.23092e-05, 1.88132e-10, 1.69866e-15, - 8.68466e+01, 1.16104e-04, 5.16371e-10, 4.66366e-15, - 1.92342e+02, 2.57132e-04, 1.14345e-09, 1.03252e-14, - 3.36302e+02, 4.49562e-04, 1.99868e-09, 1.80397e-14, - 5.05933e+02, 6.76162e-04, 3.00294e-09, 2.70549e-14, - 7.20757e+02, 9.62603e-04, 4.26374e-09, 3.82441e-14, - 9.77487e+02, 1.30417e-03, 5.75586e-09, 5.13190e-14, - 1.18647e+03, 1.58150e-03, 6.95698e-09, 6.16931e-14, - 1.23844e+03, 1.64960e-03, 7.23901e-09, 6.39380e-14, - 1.11176e+03, 1.48010e-03, 6.48454e-09, 5.71201e-14, - 8.76276e+02, 1.16622e-03, 5.10394e-09, 4.48799e-14, - 6.22103e+02, 8.27770e-04, 3.62020e-09, 3.17970e-14, - 4.07211e+02, 5.41759e-04, 2.36830e-09, 2.07862e-14, - 2.50522e+02, 3.33268e-04, 1.45648e-09, 1.27774e-14, - 1.47042e+02, 1.95598e-04, 8.54671e-10, 7.49580e-15, - 8.32958e+01, 1.10803e-04, 4.84133e-10, 4.24560e-15, - 4.59515e+01, 6.11325e-05, 2.67142e-10, 2.34298e-15 }; - - double C13_kpMgO[] = - { 2.25390e-04, 3.58434e-10, 1.62608e-15, 1.09114e-20, - 4.04968e-04, 6.44015e-10, 2.92166e-15, 1.96051e-20, - 6.31043e-04, 1.00354e-09, 4.55270e-15, 3.05498e-20, - 9.15654e-04, 1.45615e-09, 6.60605e-15, 4.43284e-20, - 1.52197e-03, 2.42038e-09, 1.09804e-14, 7.36816e-20, - 2.37407e-03, 3.77546e-09, 1.71280e-14, 1.14934e-19, - 3.77208e-03, 5.99871e-09, 2.72141e-14, 1.82615e-19, - 6.14347e-03, 9.76990e-09, 4.43228e-14, 2.97421e-19, - 1.01907e-02, 1.62062e-08, 7.35223e-14, 4.93362e-19, - 1.68896e-02, 2.68594e-08, 1.21853e-13, 8.17686e-19, - 2.96122e-02, 4.70930e-08, 2.13650e-13, 1.43371e-18, - 6.10599e-02, 9.71067e-08, 4.40563e-13, 2.95653e-18, - 1.43395e-01, 2.28052e-07, 1.03468e-12, 6.94381e-18, - 3.27370e-01, 5.20656e-07, 2.36231e-12, 1.58544e-17, - 6.39417e-01, 1.01697e-06, 4.61437e-12, 3.09706e-17, - 1.05137e+00, 1.67234e-06, 7.58927e-12, 5.09499e-17, - 1.55802e+00, 2.48015e-06, 1.12675e-11, 7.57604e-17, - 2.94085e+00, 4.69147e-06, 2.13703e-11, 1.44197e-16, - 1.32769e+01, 2.11739e-05, 9.63657e-11, 6.49212e-16, - 7.10101e+01, 1.13066e-04, 5.13371e-10, 3.44675e-15, - 2.54818e+02, 4.05363e-04, 1.83807e-09, 1.23170e-14, - 6.00377e+02, 9.54596e-04, 4.32539e-09, 2.89547e-14, - 9.94365e+02, 1.58056e-03, 7.15868e-09, 4.78926e-14, - 1.24259e+03, 1.97471e-03, 8.94139e-09, 5.97968e-14, - 1.24573e+03, 1.97945e-03, 8.96134e-09, 5.99160e-14, - 1.05442e+03, 1.67534e-03, 7.58381e-09, 5.06979e-14, - 7.85160e+02, 1.24742e-03, 5.64619e-09, 3.77407e-14, - 5.31062e+02, 8.43677e-04, 3.81852e-09, 2.55222e-14, - 3.34296e+02, 5.31069e-04, 2.40355e-09, 1.60640e-14, - 1.99427e+02, 3.16805e-04, 1.43378e-09, 9.58224e-15, - 1.14271e+02, 1.81526e-04, 8.21530e-10, 5.49033e-15, - 6.35097e+01, 1.00887e-04, 4.56573e-10, 3.05124e-15, - 3.44902e+01, 5.47882e-05, 2.47947e-10, 1.65699e-15, - 1.84022e+01, 2.92323e-05, 1.32292e-10, 8.84081e-16, - 9.68612e+00, 1.53865e-05, 6.96321e-11, 4.65335e-16 }; - - double C13_kpFeS[] = - { 5.18081e-02, 3.19144e-08, 2.36505e-14, 2.15886e-20, - 9.98885e-02, 6.15325e-08, 4.55993e-14, 4.16239e-20, - 1.60418e-01, 9.88194e-08, 7.32312e-14, 6.68467e-20, - 2.36621e-01, 1.45761e-07, 1.08018e-13, 9.86004e-20, - 3.67284e-01, 2.26251e-07, 1.67666e-13, 1.53048e-19, - 5.36223e-01, 3.30320e-07, 2.44787e-13, 2.23446e-19, - 7.64198e-01, 4.70755e-07, 3.48859e-13, 3.18445e-19, - 1.04970e+00, 6.46627e-07, 4.79190e-13, 4.37414e-19, - 1.38080e+00, 8.50591e-07, 6.30340e-13, 5.75387e-19, - 1.74373e+00, 1.07416e-06, 7.96018e-13, 7.26623e-19, - 2.10311e+00, 1.29554e-06, 9.60079e-13, 8.76383e-19, - 2.42144e+00, 1.49164e-06, 1.10541e-12, 1.00905e-18, - 2.66810e+00, 1.64360e-06, 1.21802e-12, 1.11185e-18, - 2.81617e+00, 1.73481e-06, 1.28563e-12, 1.17358e-18, - 2.89834e+00, 1.78545e-06, 1.32317e-12, 1.20789e-18, - 3.07987e+00, 1.89732e-06, 1.40614e-12, 1.28370e-18, - 3.69380e+00, 2.27562e-06, 1.68664e-12, 1.53995e-18, - 5.05331e+00, 3.11331e-06, 2.30770e-12, 2.10726e-18, - 7.07089e+00, 4.35648e-06, 3.22940e-12, 2.94918e-18, - 9.18826e+00, 5.66121e-06, 4.19684e-12, 3.83303e-18, - 1.08014e+01, 6.65544e-06, 4.93433e-12, 4.50719e-18, - 1.16611e+01, 7.18584e-06, 5.32843e-12, 4.86833e-18, - 1.18910e+01, 7.32863e-06, 5.43584e-12, 4.96854e-18, - 1.17598e+01, 7.24978e-06, 5.38006e-12, 4.92122e-18, - 1.15004e+01, 7.09317e-06, 5.26837e-12, 4.82521e-18, - 1.12405e+01, 6.93914e-06, 5.16238e-12, 4.73954e-18, - 1.10769e+01, 6.85905e-06, 5.13138e-12, 4.75017e-18, - 1.15509e+01, 7.24181e-06, 5.54113e-12, 5.30090e-18, - 1.54818e+01, 9.90289e-06, 7.85008e-12, 7.89232e-18, - 3.23248e+01, 2.09189e-05, 1.69099e-11, 1.74499e-17, - 8.13876e+01, 5.27406e-05, 4.27128e-11, 4.41701e-17, - 1.86528e+02, 1.20594e-04, 9.72543e-11, 9.99819e-17, - 3.66028e+02, 2.35977e-04, 1.89337e-10, 1.93263e-16, - 6.29868e+02, 4.05043e-04, 3.23450e-10, 3.27929e-16, - 9.83739e+02, 6.31245e-04, 5.01948e-10, 5.05703e-16 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab0] = C13_kpSiM [itab]; - my_rates->SN0_kpFeM [itab0] = C13_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = C13_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = C13_kpMgSiO3 [itab]; - my_rates->SN0_kpAC [itab0] = C13_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = C13_kpSiO2D [itab]; - my_rates->SN0_kpMgO [itab0] = C13_kpMgO [itab]; - my_rates->SN0_kpFeS [itab0] = C13_kpFeS [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_C20.c b/src/clib/calc_rates_dust_C20.c deleted file mode 100644 index 28f3c16b..00000000 --- a/src/clib/calc_rates_dust_C20.c +++ /dev/null @@ -1,439 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_C20(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 1.00183e-01; - my_rates->SN0_XO [iSN] = 6.06515e-01; - my_rates->SN0_XMg[iSN] = 2.75968e-02; - my_rates->SN0_XAl[iSN] = 1.87118e-04; - my_rates->SN0_XSi[iSN] = 1.00051e-01; - my_rates->SN0_XS [iSN] = 6.02208e-02; - my_rates->SN0_XFe[iSN] = 3.07560e-02; - - my_rates->SN0_fC [iSN] = 8.74563e-02; - my_rates->SN0_fO [iSN] = 6.04383e-01; - my_rates->SN0_fMg[iSN] = 2.63753e-02; - my_rates->SN0_fAl[iSN] = 1.87118e-04; - my_rates->SN0_fSi[iSN] = 6.44592e-02; - my_rates->SN0_fS [iSN] = 6.02018e-02; - my_rates->SN0_fFe[iSN] = 2.69505e-02; - - my_rates->SN0_fSiM [iSN] = 3.44388e-02; - my_rates->SN0_fFeM [iSN] = 3.77223e-03; - my_rates->SN0_fMg2SiO4 [iSN] = 1.90086e-03; - my_rates->SN0_fMgSiO3 [iSN] = 2.57266e-06; - my_rates->SN0_fAC [iSN] = 1.27270e-02; - my_rates->SN0_fSiO2D [iSN] = 1.65484e-03; - my_rates->SN0_fMgO [iSN] = 9.48713e-04; - my_rates->SN0_fFeS [iSN] = 5.23050e-05; - my_rates->SN0_fAl2O3 [iSN] = 1.31693e-29; - - itab0 = 3 * iSN; - my_rates->SN0_r0SiM [itab0 + 0] = 1.24861e-05; - my_rates->SN0_r0FeM [itab0 + 0] = 6.67024e-06; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.41253e-06; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.01138e-06; - my_rates->SN0_r0AC [itab0 + 0] = 7.95099e-07; - my_rates->SN0_r0SiO2D [itab0 + 0] = 1.40285e-06; - my_rates->SN0_r0MgO [itab0 + 0] = 1.29303e-06; - my_rates->SN0_r0FeS [itab0 + 0] = 1.68897e-06; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 9.21063e-08; - - my_rates->SN0_r0SiM [itab0 + 1] = 2.86508e-10; - my_rates->SN0_r0FeM [itab0 + 1] = 7.50596e-11; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 4.77566e-12; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.31688e-12; - my_rates->SN0_r0AC [itab0 + 1] = 2.51133e-12; - my_rates->SN0_r0SiO2D [itab0 + 1] = 3.98828e-12; - my_rates->SN0_r0MgO [itab0 + 1] = 1.06240e-11; - my_rates->SN0_r0FeS [itab0 + 1] = 3.16618e-12; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 9.03508e-15; - - my_rates->SN0_r0SiM [itab0 + 2] = 1.01028e-14; - my_rates->SN0_r0FeM [itab0 + 2] = 1.22752e-15; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 3.08016e-17; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.89696e-18; - my_rates->SN0_r0AC [itab0 + 2] = 4.21640e-17; - my_rates->SN0_r0SiO2D [itab0 + 2] = 1.93974e-17; - my_rates->SN0_r0MgO [itab0 + 2] = 1.57687e-16; - my_rates->SN0_r0FeS [itab0 + 2] = 6.72598e-18; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 9.36936e-22; - - NTd = 35; - Nmom = 4; - - double C20_kpSiM[] = - { 1.53894e-01, 1.90916e-06, 4.34900e-11, 1.52207e-15, - 1.93844e-01, 2.40648e-06, 5.48634e-11, 1.92178e-15, - 2.44138e-01, 3.03256e-06, 6.91797e-11, 2.42474e-15, - 3.07454e-01, 3.82073e-06, 8.72020e-11, 3.05783e-15, - 3.87243e-01, 4.81526e-06, 1.09978e-10, 3.85936e-15, - 4.87709e-01, 6.06778e-06, 1.38669e-10, 4.86916e-15, - 6.14251e-01, 7.64642e-06, 1.74856e-10, 6.14383e-15, - 7.73625e-01, 9.63590e-06, 2.20495e-10, 7.75268e-15, - 9.74036e-01, 1.21392e-05, 2.77959e-10, 9.78002e-15, - 1.22376e+00, 1.52600e-05, 3.49642e-10, 1.23105e-14, - 1.52029e+00, 1.89682e-05, 4.34881e-10, 1.53223e-14, - 1.83650e+00, 2.29254e-05, 5.25941e-10, 1.85447e-14, - 2.15714e+00, 2.69443e-05, 6.18616e-10, 2.18354e-14, - 2.55729e+00, 3.19712e-05, 7.34846e-10, 2.59753e-14, - 3.23398e+00, 4.04866e-05, 9.32032e-10, 3.30022e-14, - 4.34499e+00, 5.44911e-05, 1.25683e-09, 4.45846e-14, - 5.84259e+00, 7.34292e-05, 1.69748e-09, 6.03345e-14, - 7.53509e+00, 9.49825e-05, 2.20255e-09, 7.84868e-14, - 9.31292e+00, 1.17996e-04, 2.75076e-09, 9.84428e-14, - 1.14053e+01, 1.46050e-04, 3.44207e-09, 1.24265e-13, - 1.44699e+01, 1.88865e-04, 4.53802e-09, 1.66375e-13, - 1.88525e+01, 2.52409e-04, 6.22006e-09, 2.32633e-13, - 2.35897e+01, 3.27106e-04, 8.33967e-09, 3.20293e-13, - 2.71065e+01, 3.99935e-04, 1.08043e-08, 4.33797e-13, - 2.87408e+01, 4.69399e-04, 1.38602e-08, 5.94648e-13, - 2.88428e+01, 5.34587e-04, 1.74785e-08, 8.07129e-13, - 2.80514e+01, 5.86377e-04, 2.09655e-08, 1.03092e-12, - 2.67893e+01, 6.13530e-04, 2.33810e-08, 1.20137e-12, - 2.53851e+01, 6.14601e-04, 2.43011e-08, 1.28034e-12, - 2.53848e+01, 6.23633e-04, 2.48207e-08, 1.31287e-12, - 3.52560e+01, 8.08661e-04, 3.01974e-08, 1.52398e-12, - 9.64731e+01, 1.84326e-03, 5.73265e-08, 2.51143e-12, - 3.56496e+02, 5.70937e-03, 1.44867e-07, 5.33930e-12, - 1.16716e+03, 1.65654e-02, 3.60906e-07, 1.15456e-11, - 3.02792e+03, 3.93985e-02, 7.71226e-07, 2.22345e-11 }; - - double C20_kpFeM[] = - { 1.10506e-02, 1.69983e-07, 3.50089e-12, 9.16404e-17, - 1.85837e-02, 2.76971e-07, 5.53036e-12, 1.40642e-16, - 2.79449e-02, 4.08949e-07, 8.01809e-12, 2.00458e-16, - 3.96605e-02, 5.73574e-07, 1.11125e-11, 2.74730e-16, - 6.19392e-02, 8.69904e-07, 1.63567e-11, 3.93140e-16, - 9.16817e-02, 1.25867e-06, 2.31128e-11, 5.43193e-16, - 1.36080e-01, 1.82251e-06, 3.26005e-11, 7.47226e-16, - 2.02056e-01, 2.63811e-06, 4.59129e-11, 1.02492e-15, - 2.99593e-01, 3.81390e-06, 6.45602e-11, 1.40281e-15, - 4.39758e-01, 5.46636e-06, 9.01024e-11, 1.90718e-15, - 6.41903e-01, 7.79581e-06, 1.25163e-10, 2.58082e-15, - 9.24985e-01, 1.09870e-05, 1.71974e-10, 3.45658e-15, - 1.30585e+00, 1.51941e-05, 2.32250e-10, 4.55695e-15, - 1.80164e+00, 2.05666e-05, 3.07564e-10, 5.90101e-15, - 2.42648e+00, 2.72192e-05, 3.99035e-10, 7.50126e-15, - 3.19207e+00, 3.52384e-05, 5.07449e-10, 9.36601e-15, - 4.10565e+00, 4.46618e-05, 6.32978e-10, 1.14947e-14, - 5.17172e+00, 5.54917e-05, 7.75385e-10, 1.38820e-14, - 6.40478e+00, 6.78244e-05, 9.35760e-10, 1.65481e-14, - 7.85614e+00, 8.21045e-05, 1.11980e-09, 1.95943e-14, - 9.64785e+00, 9.94326e-05, 1.34166e-09, 2.32660e-14, - 1.20159e+01, 1.21941e-04, 1.62875e-09, 2.80374e-14, - 1.53778e+01, 1.53371e-04, 2.02922e-09, 3.47445e-14, - 2.04423e+01, 1.99938e-04, 2.62238e-09, 4.47607e-14, - 2.83887e+01, 2.71546e-04, 3.53030e-09, 6.01372e-14, - 4.11773e+01, 3.83718e-04, 4.93303e-09, 8.37180e-14, - 6.21107e+01, 5.61284e-04, 7.10254e-09, 1.19520e-13, - 9.68132e+01, 8.45164e-04, 1.04719e-08, 1.73689e-13, - 1.54804e+02, 1.30324e-03, 1.57446e-08, 2.55980e-13, - 2.51780e+02, 2.04562e-03, 2.40381e-08, 3.81486e-13, - 4.12838e+02, 3.24595e-03, 3.70714e-08, 5.72650e-13, - 6.76592e+02, 5.16747e-03, 5.73792e-08, 8.61246e-13, - 1.09863e+03, 8.17937e-03, 8.83910e-08, 1.28821e-12, - 1.74646e+03, 1.26954e-02, 1.33666e-07, 1.89228e-12, - 2.67882e+03, 1.89754e-02, 1.94753e-07, 2.68226e-12 }; - - double C20_kpMg2SiO4[] = - { 1.05240e-01, 1.48654e-07, 5.02591e-13, 3.24156e-18, - 1.32588e-01, 1.87284e-07, 6.33194e-13, 4.08391e-18, - 1.67016e-01, 2.35915e-07, 7.97614e-13, 5.14437e-18, - 2.10360e-01, 2.97139e-07, 1.00461e-12, 6.47941e-18, - 2.71887e-01, 3.84048e-07, 1.29844e-12, 8.37459e-18, - 3.55694e-01, 5.02428e-07, 1.69868e-12, 1.09560e-17, - 4.84932e-01, 6.84981e-07, 2.31589e-12, 1.49369e-17, - 6.99767e-01, 9.88442e-07, 3.34188e-12, 2.15544e-17, - 1.05860e+00, 1.49530e-06, 5.05559e-12, 3.26077e-17, - 1.62902e+00, 2.30104e-06, 7.77981e-12, 5.01791e-17, - 2.54260e+00, 3.59152e-06, 1.21430e-11, 7.83229e-17, - 3.96490e+00, 5.60062e-06, 1.89363e-11, 1.22144e-16, - 6.10634e+00, 8.62558e-06, 2.91646e-11, 1.88128e-16, - 9.28774e+00, 1.31196e-05, 4.43615e-11, 2.86175e-16, - 1.39267e+01, 1.96729e-05, 6.65240e-11, 4.29191e-16, - 2.05387e+01, 2.90138e-05, 9.81191e-11, 6.33137e-16, - 3.00660e+01, 4.24748e-05, 1.43665e-10, 9.27312e-16, - 4.55128e+01, 6.43028e-05, 2.17560e-10, 1.40505e-15, - 7.47912e+01, 1.05684e-04, 3.57721e-10, 2.31202e-15, - 1.29637e+02, 1.83206e-04, 6.20346e-10, 4.01209e-15, - 2.14853e+02, 3.03661e-04, 1.02847e-09, 6.65466e-15, - 3.20060e+02, 4.52395e-04, 1.53258e-09, 9.92043e-15, - 4.29862e+02, 6.07661e-04, 2.05913e-09, 1.33350e-14, - 5.30972e+02, 7.50675e-04, 2.54443e-09, 1.64851e-14, - 5.99878e+02, 8.48166e-04, 2.87540e-09, 1.86348e-14, - 6.06737e+02, 8.57905e-04, 2.90867e-09, 1.88528e-14, - 5.43451e+02, 7.68444e-04, 2.60547e-09, 1.68884e-14, - 4.33701e+02, 6.13270e-04, 2.07941e-09, 1.34791e-14, - 3.13436e+02, 4.43222e-04, 1.50292e-09, 9.74306e-15, - 2.09092e+02, 2.95687e-04, 1.00276e-09, 6.50192e-15, - 1.31208e+02, 1.85574e-04, 6.29536e-10, 4.08396e-15, - 7.91293e+01, 1.11988e-04, 3.80343e-10, 2.47142e-15, - 4.74361e+01, 6.72978e-05, 2.29477e-10, 1.49906e-15, - 2.98121e+01, 4.25812e-05, 1.46690e-10, 9.70392e-16, - 2.07674e+01, 3.01013e-05, 1.05718e-10, 7.13724e-16 }; - - double C20_kpMgSiO3[] = - { 2.19890e-02, 2.22393e-08, 2.89570e-14, 6.37012e-20, - 3.90612e-02, 3.95059e-08, 5.14391e-14, 1.13159e-19, - 6.05539e-02, 6.12433e-08, 7.97425e-14, 1.75423e-19, - 8.76116e-02, 8.86090e-08, 1.15374e-13, 2.53808e-19, - 1.43288e-01, 1.44919e-07, 1.88693e-13, 4.15103e-19, - 2.19266e-01, 2.21762e-07, 2.88749e-13, 6.35214e-19, - 3.36256e-01, 3.40084e-07, 4.42810e-13, 9.74136e-19, - 5.14336e-01, 5.20191e-07, 6.77322e-13, 1.49005e-18, - 7.97217e-01, 8.06292e-07, 1.04985e-12, 2.30962e-18, - 1.25414e+00, 1.26842e-06, 1.65157e-12, 3.63350e-18, - 2.03450e+00, 2.05766e-06, 2.67923e-12, 5.89467e-18, - 3.34648e+00, 3.38458e-06, 4.40703e-12, 9.69677e-18, - 5.45894e+00, 5.52111e-06, 7.18906e-12, 1.58199e-17, - 8.82120e+00, 8.92167e-06, 1.16172e-11, 2.55686e-17, - 1.41826e+01, 1.43441e-05, 1.86785e-11, 4.11217e-17, - 2.28421e+01, 2.31025e-05, 3.00847e-11, 6.62628e-17, - 3.71183e+01, 3.75417e-05, 4.88915e-11, 1.07761e-16, - 6.14292e+01, 6.21307e-05, 8.09232e-11, 1.78540e-16, - 1.03850e+02, 1.05037e-04, 1.36825e-10, 3.02237e-16, - 1.75513e+02, 1.77524e-04, 2.31276e-10, 5.11420e-16, - 2.82073e+02, 2.85307e-04, 3.71726e-10, 8.22603e-16, - 4.14541e+02, 4.19298e-04, 5.46336e-10, 1.20964e-15, - 5.60007e+02, 5.66440e-04, 7.38095e-10, 1.63478e-15, - 7.11090e+02, 7.19267e-04, 9.37240e-10, 2.07555e-15, - 8.40892e+02, 8.50566e-04, 1.10826e-09, 2.45241e-15, - 8.95414e+02, 9.05715e-04, 1.18001e-09, 2.60842e-15, - 8.40504e+02, 8.50170e-04, 1.10753e-09, 2.44576e-15, - 6.96768e+02, 7.04778e-04, 9.18057e-10, 2.02574e-15, - 5.18260e+02, 5.24216e-04, 6.82816e-10, 1.50584e-15, - 3.52903e+02, 3.56958e-04, 4.64940e-10, 1.02501e-15, - 2.24241e+02, 2.26818e-04, 2.95430e-10, 6.51237e-16, - 1.35153e+02, 1.36707e-04, 1.78065e-10, 3.92585e-16, - 7.83236e+01, 7.92263e-05, 1.03204e-10, 2.27687e-16, - 4.41657e+01, 4.46783e-05, 5.82153e-11, 1.28647e-16, - 2.46133e+01, 2.49140e-05, 3.25047e-11, 7.21799e-17 }; - - double C20_kpAC[] = - { 3.27960e-01, 2.60760e-07, 8.23594e-13, 1.38274e-17, - 4.38752e-01, 3.48855e-07, 1.10197e-12, 1.85031e-17, - 5.78230e-01, 4.59761e-07, 1.45242e-12, 2.43895e-17, - 7.53824e-01, 5.99382e-07, 1.89361e-12, 3.18000e-17, - 1.04013e+00, 8.27053e-07, 2.61333e-12, 4.38935e-17, - 1.41735e+00, 1.12702e-06, 3.56171e-12, 5.98308e-17, - 1.95293e+00, 1.55292e-06, 4.90855e-12, 8.24705e-17, - 2.71532e+00, 2.15922e-06, 6.82677e-12, 1.14729e-16, - 3.79677e+00, 3.01935e-06, 9.54991e-12, 1.60553e-16, - 5.29747e+00, 4.21303e-06, 1.33318e-11, 2.24238e-16, - 7.37841e+00, 5.86846e-06, 1.85820e-11, 3.12737e-16, - 1.02169e+01, 8.12703e-06, 2.57565e-11, 4.33854e-16, - 1.40423e+01, 1.11717e-05, 3.54480e-11, 5.97791e-16, - 1.92026e+01, 1.52804e-05, 4.85668e-11, 8.20344e-16, - 2.61626e+01, 2.08251e-05, 6.63455e-11, 1.12316e-15, - 3.55324e+01, 2.82955e-05, 9.04435e-11, 1.53595e-15, - 4.81644e+01, 3.83784e-05, 1.23253e-10, 2.10252e-15, - 6.53233e+01, 5.20969e-05, 1.68441e-10, 2.89162e-15, - 8.87789e+01, 7.08925e-05, 2.31406e-10, 4.00785e-15, - 1.20729e+02, 9.65780e-05, 3.19528e-10, 5.60280e-15, - 1.63666e+02, 1.31274e-04, 4.42922e-10, 7.90380e-15, - 2.20664e+02, 1.77696e-04, 6.17150e-10, 1.12922e-14, - 2.96276e+02, 2.39957e-04, 8.67756e-10, 1.64168e-14, - 3.97347e+02, 3.24130e-04, 1.23022e-09, 2.41672e-14, - 5.32072e+02, 4.37186e-04, 1.73755e-09, 3.52998e-14, - 7.07827e+02, 5.84876e-04, 2.40229e-09, 4.99094e-14, - 9.32126e+02, 7.72477e-04, 3.21611e-09, 6.73490e-14, - 1.21808e+03, 1.00957e-03, 4.17439e-09, 8.68091e-14, - 1.58941e+03, 1.31461e-03, 5.30260e-09, 1.07984e-13, - 2.08259e+03, 1.71725e-03, 6.66833e-09, 1.31338e-13, - 2.74876e+03, 2.26047e-03, 8.38813e-09, 1.58137e-13, - 3.65886e+03, 3.00609e-03, 1.06436e-08, 1.90525e-13, - 4.91536e+03, 4.04510e-03, 1.37047e-08, 2.31589e-13, - 6.67260e+03, 5.51150e-03, 1.79301e-08, 2.84849e-13, - 9.16963e+03, 7.59478e-03, 2.36873e-08, 3.52355e-13 }; - - double C20_kpSiO2D[] = - { 7.60358e-02, 1.06666e-07, 3.03247e-13, 1.47482e-18, - 9.07206e-02, 1.27267e-07, 3.61815e-13, 1.75967e-18, - 1.09208e-01, 1.53201e-07, 4.35546e-13, 2.11827e-18, - 1.32481e-01, 1.85851e-07, 5.28369e-13, 2.56972e-18, - 1.58907e-01, 2.22922e-07, 6.33765e-13, 3.08233e-18, - 1.91565e-01, 2.68735e-07, 7.64012e-13, 3.71581e-18, - 2.30490e-01, 3.23342e-07, 9.19258e-13, 4.47087e-18, - 2.76795e-01, 3.88301e-07, 1.10394e-12, 5.36908e-18, - 3.33074e-01, 4.67253e-07, 1.32840e-12, 6.46082e-18, - 4.05326e-01, 5.68613e-07, 1.61658e-12, 7.86245e-18, - 5.08161e-01, 7.12876e-07, 2.02672e-12, 9.85731e-18, - 6.72474e-01, 9.43381e-07, 2.68206e-12, 1.30448e-17, - 9.48552e-01, 1.33068e-06, 3.78319e-12, 1.84008e-17, - 1.41789e+00, 1.98912e-06, 5.65528e-12, 2.75074e-17, - 2.19503e+00, 3.07934e-06, 8.75500e-12, 4.25864e-17, - 3.46724e+00, 4.86415e-06, 1.38300e-11, 6.72794e-17, - 5.76869e+00, 8.09313e-06, 2.30131e-11, 1.11983e-16, - 1.17202e+01, 1.64442e-05, 4.67706e-11, 2.27727e-16, - 3.16486e+01, 4.44090e-05, 1.26336e-10, 6.15454e-16, - 8.68419e+01, 1.21859e-04, 3.46686e-10, 1.68908e-15, - 1.92333e+02, 2.69887e-04, 7.67805e-10, 3.74058e-15, - 3.36287e+02, 4.71894e-04, 1.34247e-09, 6.53939e-15, - 5.05924e+02, 7.09951e-04, 2.01945e-09, 9.83185e-15, - 7.20787e+02, 1.01144e-03, 2.87594e-09, 1.39829e-14, - 9.77602e+02, 1.37169e-03, 3.89813e-09, 1.89179e-14, - 1.18669e+03, 1.66488e-03, 4.72879e-09, 2.29108e-14, - 1.23874e+03, 1.73774e-03, 4.93372e-09, 2.38742e-14, - 1.11204e+03, 1.55988e-03, 4.42750e-09, 2.14067e-14, - 8.76525e+02, 1.22945e-03, 3.48896e-09, 1.68597e-14, - 6.22287e+02, 8.72816e-04, 2.47658e-09, 1.19634e-14, - 4.07334e+02, 5.71310e-04, 1.62094e-09, 7.82836e-15, - 2.50598e+02, 3.51474e-04, 9.97166e-10, 4.81513e-15, - 1.47088e+02, 2.06293e-04, 5.85254e-10, 2.82583e-15, - 8.33219e+01, 1.16862e-04, 3.31541e-10, 1.60077e-15, - 4.59660e+01, 6.44731e-05, 1.82924e-10, 8.83269e-16 }; - - double C20_kpMgO[] = - { 2.25389e-04, 2.91423e-10, 2.39426e-15, 3.55346e-20, - 4.04967e-04, 5.23622e-10, 4.30206e-15, 6.38511e-20, - 6.31042e-04, 8.15942e-10, 6.70384e-15, 9.94996e-20, - 9.15653e-04, 1.18395e-09, 9.72751e-15, 1.44378e-19, - 1.52197e-03, 1.96795e-09, 1.61693e-14, 2.39993e-19, - 2.37407e-03, 3.06977e-09, 2.52225e-14, 3.74371e-19, - 3.77209e-03, 4.87751e-09, 4.00763e-14, 5.94853e-19, - 6.14348e-03, 7.94395e-09, 6.52733e-14, 9.68874e-19, - 1.01907e-02, 1.31776e-08, 1.08281e-13, 1.60732e-18, - 1.68897e-02, 2.18408e-08, 1.79477e-13, 2.66430e-18, - 2.96125e-02, 3.82967e-08, 3.14746e-13, 4.67293e-18, - 6.10610e-02, 7.89818e-08, 6.49304e-13, 9.64262e-18, - 1.43400e-01, 1.85524e-07, 1.52569e-12, 2.26652e-17, - 3.27383e-01, 4.23645e-07, 3.48510e-12, 5.17901e-17, - 6.39452e-01, 8.27698e-07, 6.81196e-12, 1.01271e-16, - 1.05149e+00, 1.36261e-06, 1.12352e-11, 1.67335e-16, - 1.55882e+00, 2.03505e-06, 1.69775e-11, 2.55740e-16, - 2.94474e+00, 3.91135e-06, 3.34978e-11, 5.17225e-16, - 1.32877e+01, 1.75173e-05, 1.48167e-10, 2.26035e-15, - 7.10035e+01, 9.20831e-05, 7.58876e-10, 1.12902e-14, - 2.54672e+02, 3.27285e-04, 2.65806e-09, 3.89823e-14, - 5.99878e+02, 7.67225e-04, 6.18279e-09, 8.99815e-14, - 9.93398e+02, 1.26701e-03, 1.01648e-08, 1.47279e-13, - 1.24125e+03, 1.58042e-03, 1.26439e-08, 1.82695e-13, - 1.24435e+03, 1.58257e-03, 1.26385e-08, 1.82292e-13, - 1.05321e+03, 1.33853e-03, 1.06770e-08, 1.53820e-13, - 7.84243e+02, 9.96171e-04, 7.93973e-09, 1.14294e-13, - 5.30434e+02, 6.73540e-04, 5.36536e-09, 7.71941e-14, - 3.33897e+02, 4.23882e-04, 3.37536e-09, 4.85451e-14, - 1.99187e+02, 2.52825e-04, 2.01271e-09, 2.89397e-14, - 1.14133e+02, 1.44851e-04, 1.15293e-09, 1.65742e-14, - 6.34329e+01, 8.04978e-05, 6.40626e-10, 9.20833e-15, - 3.44484e+01, 4.37133e-05, 3.47851e-10, 4.99954e-15, - 1.83799e+01, 2.33224e-05, 1.85579e-10, 2.66709e-15, - 9.67434e+00, 1.22756e-05, 9.76752e-11, 1.40372e-15 }; - - double C20_kpFeS[] = - { 5.18099e-02, 8.75057e-08, 1.64042e-13, 3.48481e-19, - 9.98914e-02, 1.68714e-07, 3.16278e-13, 6.71882e-19, - 1.60422e-01, 2.70949e-07, 5.07932e-13, 1.07902e-18, - 2.36626e-01, 3.99656e-07, 7.49210e-13, 1.59157e-18, - 3.67294e-01, 6.20351e-07, 1.16293e-12, 2.47046e-18, - 5.36239e-01, 9.05695e-07, 1.69785e-12, 3.60681e-18, - 7.64225e-01, 1.29076e-06, 2.41970e-12, 5.14028e-18, - 1.04974e+00, 1.77298e-06, 3.32371e-12, 7.06072e-18, - 1.38085e+00, 2.33223e-06, 4.37210e-12, 9.28786e-18, - 1.74382e+00, 2.94529e-06, 5.52140e-12, 1.17294e-17, - 2.10325e+00, 3.55236e-06, 6.65945e-12, 1.41471e-17, - 2.42167e+00, 4.09020e-06, 7.66778e-12, 1.62893e-17, - 2.66848e+00, 4.50708e-06, 8.44938e-12, 1.79499e-17, - 2.81672e+00, 4.75754e-06, 8.91905e-12, 1.89480e-17, - 2.89933e+00, 4.89720e-06, 9.18118e-12, 1.95057e-17, - 3.08200e+00, 5.20610e-06, 9.76116e-12, 2.07399e-17, - 3.69875e+00, 6.24871e-06, 1.17179e-11, 2.49020e-17, - 5.06356e+00, 8.55561e-06, 1.60466e-11, 3.41079e-17, - 7.08905e+00, 1.19792e-05, 2.24709e-11, 4.77704e-17, - 9.21663e+00, 1.55761e-05, 2.92218e-11, 6.21311e-17, - 1.08429e+01, 1.83272e-05, 3.43894e-11, 7.31341e-17, - 1.17217e+01, 1.98178e-05, 3.71989e-11, 7.91392e-17, - 1.19809e+01, 2.02656e-05, 3.80618e-11, 8.10292e-17, - 1.18982e+01, 2.01424e-05, 3.78698e-11, 8.07160e-17, - 1.17194e+01, 1.98680e-05, 3.74208e-11, 7.99219e-17, - 1.16101e+01, 1.97358e-05, 3.72971e-11, 7.99631e-17, - 1.19784e+01, 2.05514e-05, 3.92888e-11, 8.53362e-17, - 1.49136e+01, 2.65380e-05, 5.30405e-11, 1.20988e-16, - 2.57980e+01, 4.84122e-05, 1.02966e-10, 2.50769e-16, - 6.12919e+01, 1.18083e-04, 2.58706e-10, 6.49359e-16, - 1.55902e+02, 3.00837e-04, 6.60279e-10, 1.66030e-15, - 3.47036e+02, 6.65409e-04, 1.45009e-09, 3.62025e-15, - 6.57260e+02, 1.25056e-03, 2.70176e-09, 6.68619e-15, - 1.09327e+03, 2.06455e-03, 4.42254e-09, 1.08501e-14, - 1.65394e+03, 3.10062e-03, 6.58692e-09, 1.60229e-14 }; - - double C20_kpAl2O3[] = - { 9.93250e-04, 9.14846e-11, 8.97410e-18, 9.30612e-25, - 1.81240e-03, 1.66933e-10, 1.63752e-17, 1.69810e-24, - 2.84365e-03, 2.61918e-10, 2.56926e-17, 2.66432e-24, - 4.14191e-03, 3.81496e-10, 3.74225e-17, 3.88071e-24, - 7.18271e-03, 6.61573e-10, 6.48964e-17, 6.72974e-24, - 1.13364e-02, 1.04415e-09, 1.02425e-16, 1.06215e-23, - 1.77361e-02, 1.63360e-09, 1.60247e-16, 1.66176e-23, - 2.59477e-02, 2.38995e-09, 2.34440e-16, 2.43114e-23, - 3.45425e-02, 3.18159e-09, 3.12095e-16, 3.23642e-23, - 4.22006e-02, 3.88695e-09, 3.81286e-16, 3.95393e-23, - 4.71420e-02, 4.34208e-09, 4.25932e-16, 4.41691e-23, - 4.91934e-02, 4.53102e-09, 4.44466e-16, 4.60911e-23, - 5.05162e-02, 4.65286e-09, 4.56418e-16, 4.73304e-23, - 5.78201e-02, 5.32560e-09, 5.22410e-16, 5.41738e-23, - 8.84237e-02, 8.14438e-09, 7.98916e-16, 8.28474e-23, - 1.78786e-01, 1.64673e-08, 1.61535e-15, 1.67511e-22, - 4.36404e-01, 4.01956e-08, 3.94295e-15, 4.08884e-22, - 1.63796e+00, 1.50867e-07, 1.47992e-14, 1.53467e-21, - 8.50819e+00, 7.83659e-07, 7.68723e-14, 7.97165e-21, - 3.92751e+01, 3.61749e-06, 3.54854e-13, 3.67984e-20, - 1.41439e+02, 1.30275e-05, 1.27792e-12, 1.32520e-19, - 3.83709e+02, 3.53420e-05, 3.46684e-12, 3.59511e-19, - 7.70411e+02, 7.09598e-05, 6.96073e-12, 7.21827e-19, - 1.16399e+03, 1.07211e-04, 1.05167e-11, 1.09058e-18, - 1.37566e+03, 1.26707e-04, 1.24292e-11, 1.28891e-18, - 1.33070e+03, 1.22566e-04, 1.20230e-11, 1.24678e-18, - 1.09978e+03, 1.01297e-04, 9.93663e-12, 1.03043e-18, - 8.05638e+02, 7.42044e-05, 7.27901e-12, 7.54832e-19, - 5.38690e+02, 4.96167e-05, 4.86711e-12, 5.04718e-19, - 3.36338e+02, 3.09789e-05, 3.03884e-12, 3.15127e-19, - 1.99460e+02, 1.83715e-05, 1.80214e-12, 1.86881e-19, - 1.13787e+02, 1.04805e-05, 1.02808e-12, 1.06611e-19, - 6.30411e+01, 5.80648e-06, 5.69582e-13, 5.90655e-20, - 3.41529e+01, 3.14570e-06, 3.08575e-13, 3.19991e-20, - 1.81893e+01, 1.67535e-06, 1.64342e-13, 1.70422e-20 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab0] = C20_kpSiM [itab]; - my_rates->SN0_kpFeM [itab0] = C20_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = C20_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = C20_kpMgSiO3 [itab]; - my_rates->SN0_kpAC [itab0] = C20_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = C20_kpSiO2D [itab]; - my_rates->SN0_kpMgO [itab0] = C20_kpMgO [itab]; - my_rates->SN0_kpFeS [itab0] = C20_kpFeS [itab]; - my_rates->SN0_kpAl2O3 [itab0] = C20_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_C25.c b/src/clib/calc_rates_dust_C25.c deleted file mode 100644 index d727e5c4..00000000 --- a/src/clib/calc_rates_dust_C25.c +++ /dev/null @@ -1,439 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_C25(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 1.75488e-01; - my_rates->SN0_XO [iSN] = 5.69674e-01; - my_rates->SN0_XMg[iSN] = 3.12340e-02; - my_rates->SN0_XAl[iSN] = 2.98415e-04; - my_rates->SN0_XSi[iSN] = 8.33205e-02; - my_rates->SN0_XS [iSN] = 4.73930e-02; - my_rates->SN0_XFe[iSN] = 1.98197e-02; - - my_rates->SN0_fC [iSN] = 1.34092e-01; - my_rates->SN0_fO [iSN] = 5.53726e-01; - my_rates->SN0_fMg[iSN] = 2.48100e-02; - my_rates->SN0_fAl[iSN] = 2.98415e-04; - my_rates->SN0_fSi[iSN] = 3.47760e-02; - my_rates->SN0_fS [iSN] = 4.72556e-02; - my_rates->SN0_fFe[iSN] = 1.46955e-02; - - my_rates->SN0_fSiM [iSN] = 3.83373e-02; - my_rates->SN0_fFeM [iSN] = 4.88366e-03; - my_rates->SN0_fMg2SiO4 [iSN] = 1.68068e-02; - my_rates->SN0_fMgSiO3 [iSN] = 2.49736e-05; - my_rates->SN0_fAC [iSN] = 4.13961e-02; - my_rates->SN0_fSiO2D [iSN] = 1.46546e-02; - my_rates->SN0_fMgO [iSN] = 1.09289e-03; - my_rates->SN0_fFeS [iSN] = 3.77935e-04; - my_rates->SN0_fAl2O3 [iSN] = 1.65550e-31; - - itab0 = 3 * iSN; - my_rates->SN0_r0SiM [itab0 + 0] = 1.72153e-05; - my_rates->SN0_r0FeM [itab0 + 0] = 1.96666e-05; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 2.33213e-06; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.55439e-06; - my_rates->SN0_r0AC [itab0 + 0] = 7.93494e-07; - my_rates->SN0_r0SiO2D [itab0 + 0] = 2.56804e-06; - my_rates->SN0_r0MgO [itab0 + 0] = 3.58420e-06; - my_rates->SN0_r0FeS [itab0 + 0] = 9.61035e-07; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 1.99526e-08; - - my_rates->SN0_r0SiM [itab0 + 1] = 6.33208e-10; - my_rates->SN0_r0FeM [itab0 + 1] = 5.88305e-10; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 2.48648e-11; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 4.30058e-12; - my_rates->SN0_r0AC [itab0 + 1] = 3.53402e-12; - my_rates->SN0_r0SiO2D [itab0 + 1] = 4.82971e-11; - my_rates->SN0_r0MgO [itab0 + 1] = 3.09713e-11; - my_rates->SN0_r0FeS [itab0 + 1] = 2.46507e-12; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 3.98107e-16; - - my_rates->SN0_r0SiM [itab0 + 2] = 4.04318e-14; - my_rates->SN0_r0FeM [itab0 + 2] = 2.42323e-14; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 4.29427e-16; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.92568e-17; - my_rates->SN0_r0AC [itab0 + 2] = 1.04050e-16; - my_rates->SN0_r0SiO2D [itab0 + 2] = 2.53766e-15; - my_rates->SN0_r0MgO [itab0 + 2] = 4.03929e-16; - my_rates->SN0_r0FeS [itab0 + 2] = 1.42549e-17; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.94328e-24; - - NTd = 35; - Nmom = 4; - - double C25_kpSiM[] = - { 1.53307e-01, 2.58151e-06, 8.97185e-11, 5.13410e-15, - 1.93187e-01, 3.26103e-06, 1.14053e-10, 6.60852e-15, - 2.43381e-01, 4.11484e-06, 1.44443e-10, 8.42753e-15, - 3.06566e-01, 5.18903e-06, 1.82603e-10, 1.07022e-14, - 3.86268e-01, 6.55217e-06, 2.31853e-10, 1.37374e-14, - 4.86630e-01, 8.26891e-06, 2.93869e-10, 1.75576e-14, - 6.13093e-01, 1.04376e-05, 3.72751e-10, 2.24815e-14, - 7.72441e-01, 1.31779e-05, 4.73205e-10, 2.88483e-14, - 9.72908e-01, 1.66348e-05, 6.00927e-10, 3.70670e-14, - 1.22279e+00, 2.09532e-05, 7.61455e-10, 4.75186e-14, - 1.51967e+00, 2.61010e-05, 9.54694e-10, 6.03376e-14, - 1.83660e+00, 3.16418e-05, 1.16836e-09, 7.52509e-14, - 2.15883e+00, 3.73832e-05, 1.40366e-09, 9.34936e-14, - 2.56188e+00, 4.46730e-05, 1.71564e-09, 1.19386e-13, - 3.24331e+00, 5.69556e-05, 2.23297e-09, 1.61351e-13, - 4.36192e+00, 7.70449e-05, 3.06366e-09, 2.26659e-13, - 5.87089e+00, 1.04185e-04, 4.17746e-09, 3.12654e-13, - 7.58000e+00, 1.35161e-04, 5.44737e-09, 4.09330e-13, - 9.38530e+00, 1.68565e-04, 6.82760e-09, 5.12932e-13, - 1.15371e+01, 2.10285e-04, 8.59830e-09, 6.44799e-13, - 1.47388e+01, 2.75860e-04, 1.14755e-08, 8.58985e-13, - 1.93877e+01, 3.75887e-04, 1.59953e-08, 1.19600e-12, - 2.46008e+01, 5.00971e-04, 2.20360e-08, 1.65571e-12, - 2.90408e+01, 6.45456e-04, 3.01610e-08, 2.31085e-12, - 3.23701e+01, 8.27330e-04, 4.23216e-08, 3.35508e-12, - 3.49305e+01, 1.05238e-03, 5.92405e-08, 4.87268e-12, - 3.68020e+01, 1.28200e-03, 7.79075e-08, 6.59988e-12, - 3.76194e+01, 1.45174e-03, 9.27975e-08, 8.01634e-12, - 3.72617e+01, 1.52446e-03, 1.00177e-07, 8.74632e-12, - 3.76576e+01, 1.55784e-03, 1.02687e-07, 8.96074e-12, - 4.91245e+01, 1.84545e-03, 1.14505e-07, 9.64022e-12, - 1.17100e+02, 3.32870e-03, 1.70057e-07, 1.27411e-11, - 3.93519e+02, 8.31574e-03, 3.27938e-07, 2.07522e-11, - 1.23314e+03, 2.12665e-02, 6.72506e-07, 3.61691e-11, - 3.12736e+03, 4.71942e-02, 1.26825e-06, 5.97225e-11 }; - - double C25_kpFeM[] = - { 7.05387e-02, 2.70513e-06, 1.33741e-10, 7.96280e-15, - 1.06564e-01, 3.93018e-06, 1.88633e-10, 1.09924e-14, - 1.50619e-01, 5.42584e-06, 2.55756e-10, 1.47090e-14, - 2.05371e-01, 7.28371e-06, 3.39206e-10, 1.93364e-14, - 2.90528e-01, 9.90213e-06, 4.47050e-10, 2.49139e-14, - 3.98319e-01, 1.31460e-05, 5.78557e-10, 3.16454e-14, - 5.44029e-01, 1.73143e-05, 7.40062e-10, 3.96165e-14, - 7.41852e-01, 2.27123e-05, 9.40496e-10, 4.91736e-14, - 1.01111e+00, 2.97427e-05, 1.19128e-09, 6.07485e-14, - 1.37135e+00, 3.87934e-05, 1.50307e-09, 7.47433e-14, - 1.85427e+00, 5.04362e-05, 1.88890e-09, 9.15116e-14, - 2.48538e+00, 6.50566e-05, 2.35529e-09, 1.11141e-13, - 3.28338e+00, 8.28882e-05, 2.90473e-09, 1.33599e-13, - 4.26495e+00, 1.04109e-04, 3.53805e-09, 1.58791e-13, - 5.44209e+00, 1.28847e-04, 4.25649e-09, 1.86722e-13, - 6.82357e+00, 1.57201e-04, 5.06195e-09, 2.17471e-13, - 8.41130e+00, 1.89169e-04, 5.95453e-09, 2.51081e-13, - 1.02033e+01, 2.24714e-04, 6.93482e-09, 2.87663e-13, - 1.22164e+01, 2.64256e-04, 8.01879e-09, 3.27999e-13, - 1.45282e+01, 3.09507e-04, 9.26157e-09, 3.74467e-13, - 1.73262e+01, 3.64447e-04, 1.07851e-08, 4.32120e-13, - 2.09720e+01, 4.36715e-04, 1.28220e-08, 5.10543e-13, - 2.61035e+01, 5.39852e-04, 1.57872e-08, 6.26923e-13, - 3.37725e+01, 6.96147e-04, 2.03646e-08, 8.09666e-13, - 4.55764e+01, 9.38083e-04, 2.75201e-08, 1.09797e-12, - 6.37992e+01, 1.30793e-03, 3.84014e-08, 1.53493e-12, - 9.17796e+01, 1.86084e-03, 5.43135e-08, 2.16276e-12, - 1.34749e+02, 2.67751e-03, 7.69998e-08, 3.03160e-12, - 2.01156e+02, 3.88432e-03, 1.09109e-07, 4.21570e-12, - 3.04328e+02, 5.67395e-03, 1.54550e-07, 5.82179e-12, - 4.64551e+02, 8.32593e-03, 2.18657e-07, 7.98599e-12, - 7.11390e+02, 1.22244e-02, 3.08194e-07, 1.08633e-11, - 1.08442e+03, 1.78487e-02, 4.30797e-07, 1.46043e-11, - 1.62442e+03, 2.56300e-02, 5.92006e-07, 1.92777e-11, - 2.34943e+03, 3.56242e-02, 7.89629e-07, 2.47479e-11 }; - - double C25_kpMg2SiO4[] = - { 1.05240e-01, 2.45433e-07, 2.61677e-12, 4.51929e-17, - 1.32588e-01, 3.09211e-07, 3.29676e-12, 5.69367e-17, - 1.67016e-01, 3.89504e-07, 4.15283e-12, 7.17213e-17, - 2.10360e-01, 4.90585e-07, 5.23055e-12, 9.03341e-17, - 2.71887e-01, 6.34079e-07, 6.76050e-12, 1.16758e-16, - 3.55694e-01, 8.29533e-07, 8.84446e-12, 1.52750e-16, - 4.84933e-01, 1.13094e-06, 1.20582e-11, 2.08253e-16, - 6.99770e-01, 1.63200e-06, 1.74006e-11, 3.00524e-16, - 1.05860e+00, 2.46891e-06, 2.63246e-11, 4.54655e-16, - 1.62903e+00, 3.79938e-06, 4.05116e-11, 6.99697e-16, - 2.54264e+00, 5.93041e-06, 6.32372e-11, 1.09224e-15, - 3.96499e+00, 9.24857e-06, 9.86269e-11, 1.70359e-15, - 6.10655e+00, 1.42452e-05, 1.51927e-10, 2.62446e-15, - 9.28824e+00, 2.16706e-05, 2.31158e-10, 3.99359e-15, - 1.39278e+01, 3.25027e-05, 3.46790e-10, 5.99240e-15, - 2.05413e+01, 4.79530e-05, 5.11839e-10, 8.84697e-15, - 3.00722e+01, 7.02477e-05, 7.50339e-10, 1.29761e-14, - 4.55290e+01, 1.06478e-04, 1.13881e-09, 1.97131e-14, - 7.48333e+01, 1.75301e-04, 1.87829e-09, 3.25565e-14, - 1.29734e+02, 3.04341e-04, 3.26603e-09, 5.66753e-14, - 2.15039e+02, 5.04949e-04, 5.42460e-09, 9.42056e-14, - 3.20373e+02, 7.52945e-04, 8.09632e-09, 1.40698e-13, - 4.30336e+02, 1.01240e-03, 1.08979e-08, 1.89530e-13, - 5.31620e+02, 1.25190e-03, 1.34895e-08, 2.34771e-13, - 6.00659e+02, 1.41538e-03, 1.52608e-08, 2.65718e-13, - 6.07548e+02, 1.43203e-03, 1.54444e-08, 2.68965e-13, - 5.44184e+02, 1.28282e-03, 1.38365e-08, 2.40975e-13, - 4.34292e+02, 1.02387e-03, 1.10444e-08, 1.92359e-13, - 3.13872e+02, 7.40120e-04, 7.98523e-09, 1.39097e-13, - 2.09392e+02, 4.93970e-04, 5.33184e-09, 9.29066e-14, - 1.31415e+02, 3.10355e-04, 3.35361e-09, 5.84810e-14, - 7.92901e+01, 1.87957e-04, 2.03808e-09, 3.56245e-14, - 4.76038e+01, 1.14252e-04, 1.25235e-09, 2.20472e-14, - 3.00283e+01, 7.42825e-05, 8.34278e-10, 1.49154e-14, - 2.10539e+01, 5.48540e-05, 6.37875e-10, 1.16338e-14 }; - - double C25_kpMgSiO3[] = - { 2.19890e-02, 3.41795e-08, 9.45655e-14, 4.23439e-19, - 3.90612e-02, 6.07164e-08, 1.67986e-13, 7.52197e-19, - 6.05539e-02, 9.41245e-08, 2.60417e-13, 1.16608e-18, - 8.76116e-02, 1.36183e-07, 3.76781e-13, 1.68713e-18, - 1.43288e-01, 2.22725e-07, 6.16221e-13, 2.75928e-18, - 2.19266e-01, 3.40825e-07, 9.42974e-13, 4.22240e-18, - 3.36256e-01, 5.22673e-07, 1.44610e-12, 6.47526e-18, - 5.14336e-01, 7.99479e-07, 2.21195e-12, 9.90458e-18, - 7.97217e-01, 1.23919e-06, 3.42851e-12, 1.53521e-17, - 1.25414e+00, 1.94943e-06, 5.39358e-12, 2.41515e-17, - 2.03450e+00, 3.16241e-06, 8.74964e-12, 3.91798e-17, - 3.34649e+00, 5.20178e-06, 1.43922e-11, 6.44481e-17, - 5.45897e+00, 8.48547e-06, 2.34778e-11, 1.05137e-16, - 8.82126e+00, 1.37119e-05, 3.79391e-11, 1.69905e-16, - 1.41827e+01, 2.20461e-05, 6.10001e-11, 2.73202e-16, - 2.28425e+01, 3.55077e-05, 9.82519e-11, 4.40095e-16, - 3.71193e+01, 5.77019e-05, 1.59676e-10, 7.15351e-16, - 6.14319e+01, 9.54994e-05, 2.64297e-10, 1.18434e-15, - 1.03856e+02, 1.61458e-04, 4.46893e-10, 2.00314e-15, - 1.75529e+02, 2.72897e-04, 7.55426e-10, 3.38696e-15, - 2.82103e+02, 4.38604e-04, 1.21423e-09, 5.44494e-15, - 4.14591e+02, 6.44612e-04, 1.78465e-09, 8.00387e-15, - 5.60087e+02, 8.70868e-04, 2.41120e-09, 1.08148e-14, - 7.11212e+02, 1.10590e-03, 3.06203e-09, 1.37338e-14, - 8.41053e+02, 1.30782e-03, 3.62100e-09, 1.62382e-14, - 8.95593e+02, 1.39263e-03, 3.85557e-09, 1.72860e-14, - 8.40674e+02, 1.30722e-03, 3.61884e-09, 1.62210e-14, - 6.96909e+02, 1.08365e-03, 2.99976e-09, 1.34436e-14, - 5.18364e+02, 8.06018e-04, 2.23111e-09, 9.99751e-15, - 3.52974e+02, 5.48846e-04, 1.51920e-09, 6.80696e-15, - 2.24287e+02, 3.48752e-04, 9.65345e-10, 4.32526e-15, - 1.35182e+02, 2.10204e-04, 5.81862e-10, 2.60719e-15, - 7.83444e+01, 1.21833e-04, 3.37284e-10, 1.51159e-15, - 4.41840e+01, 6.87277e-05, 1.90332e-10, 8.53442e-16, - 2.46537e+01, 3.84248e-05, 1.06643e-10, 4.79266e-16 }; - - double C25_kpAC[] = - { 3.27960e-01, 2.60233e-07, 1.15896e-12, 3.41207e-17, - 4.38752e-01, 3.48153e-07, 1.55085e-12, 4.56711e-17, - 5.78230e-01, 4.58837e-07, 2.04421e-12, 6.02121e-17, - 7.53824e-01, 5.98180e-07, 2.66530e-12, 7.85179e-17, - 1.04013e+00, 8.25404e-07, 3.67884e-12, 1.08416e-16, - 1.41735e+00, 1.12479e-06, 5.01451e-12, 1.47828e-16, - 1.95293e+00, 1.54986e-06, 6.91189e-12, 2.03855e-16, - 2.71532e+00, 2.15499e-06, 9.61533e-12, 2.83773e-16, - 3.79678e+00, 3.01350e-06, 1.34554e-11, 3.97470e-16, - 5.29747e+00, 4.20498e-06, 1.87919e-11, 5.55745e-16, - 7.37842e+00, 5.85746e-06, 2.62073e-11, 7.76231e-16, - 1.02169e+01, 8.11222e-06, 3.63532e-11, 1.07888e-15, - 1.40424e+01, 1.11520e-05, 5.00793e-11, 1.48986e-15, - 1.92027e+01, 1.52549e-05, 6.86959e-11, 2.04983e-15, - 2.61627e+01, 2.07929e-05, 9.39920e-11, 2.81528e-15, - 3.55327e+01, 2.82565e-05, 1.28407e-10, 3.86530e-15, - 4.81650e+01, 3.83349e-05, 1.75518e-10, 5.31971e-15, - 6.53244e+01, 5.20561e-05, 2.40904e-10, 7.37173e-15, - 8.87808e+01, 7.08733e-05, 3.33003e-10, 1.03268e-14, - 1.20733e+02, 9.66248e-05, 4.63924e-10, 1.46567e-14, - 1.63674e+02, 1.31491e-04, 6.51645e-10, 2.11366e-14, - 2.20677e+02, 1.78321e-04, 9.26445e-10, 3.11929e-14, - 2.96305e+02, 2.41503e-04, 1.34108e-09, 4.74137e-14, - 3.97405e+02, 3.27522e-04, 1.97072e-09, 7.35006e-14, - 5.32189e+02, 4.43695e-04, 2.88200e-09, 1.12542e-13, - 7.08046e+02, 5.95675e-04, 4.08283e-09, 1.64175e-13, - 9.32526e+02, 7.88039e-04, 5.50980e-09, 2.23600e-13, - 1.21879e+03, 1.02941e-03, 7.08050e-09, 2.84124e-13, - 1.59074e+03, 1.33766e-03, 8.76094e-09, 3.40697e-13, - 2.08510e+03, 1.74270e-03, 1.05986e-08, 3.91613e-13, - 2.75362e+03, 2.28917e-03, 1.27282e-08, 4.38283e-13, - 3.66839e+03, 3.04259e-03, 1.53805e-08, 4.84412e-13, - 4.93379e+03, 4.10065e-03, 1.89004e-08, 5.35144e-13, - 6.70658e+03, 5.60645e-03, 2.37440e-08, 5.95776e-13, - 9.22668e+03, 7.75494e-03, 3.03854e-08, 6.69355e-13 }; - - double C25_kpSiO2D[] = - { 7.60344e-02, 1.95196e-07, 3.66716e-12, 1.92423e-16, - 9.07191e-02, 2.32906e-07, 4.37632e-12, 2.29682e-16, - 1.09206e-01, 2.80380e-07, 5.26909e-12, 2.76586e-16, - 1.32480e-01, 3.40146e-07, 6.39301e-12, 3.35635e-16, - 1.58906e-01, 4.08019e-07, 7.66999e-12, 4.02759e-16, - 1.91564e-01, 4.91897e-07, 9.24810e-12, 4.85715e-16, - 2.30489e-01, 5.91872e-07, 1.11292e-11, 5.84611e-16, - 2.76795e-01, 7.10808e-07, 1.33674e-11, 7.02310e-16, - 3.33075e-01, 8.55378e-07, 1.60886e-11, 8.45443e-16, - 4.05328e-01, 1.04100e-06, 1.95833e-11, 1.02932e-15, - 5.08167e-01, 1.30521e-06, 2.45600e-11, 1.29133e-15, - 6.72485e-01, 1.72749e-06, 3.25210e-11, 1.71095e-15, - 9.48580e-01, 2.43730e-06, 4.59219e-11, 2.41877e-15, - 1.41796e+00, 3.64482e-06, 6.87751e-11, 3.63027e-15, - 2.19521e+00, 5.64613e-06, 1.06783e-10, 5.65494e-15, - 3.46773e+00, 8.92808e-06, 1.69393e-10, 9.00627e-15, - 5.77034e+00, 1.48887e-05, 2.83967e-10, 1.51653e-14, - 1.17273e+01, 3.03917e-05, 5.84644e-10, 3.13500e-14, - 3.16762e+01, 8.23694e-05, 1.59258e-09, 8.53491e-14, - 8.69213e+01, 2.26080e-04, 4.36458e-09, 2.32841e-13, - 1.92500e+02, 5.00291e-04, 9.62913e-09, 5.11437e-13, - 3.36556e+02, 8.73556e-04, 1.67531e-08, 8.86507e-13, - 5.06180e+02, 1.30807e-03, 2.48422e-08, 1.30609e-12, - 7.20631e+02, 1.84289e-03, 3.42245e-08, 1.77586e-12, - 9.76452e+02, 2.46285e-03, 4.43878e-08, 2.26306e-12, - 1.18428e+03, 2.95079e-03, 5.17620e-08, 2.59653e-12, - 1.23545e+03, 3.05120e-03, 5.24657e-08, 2.59989e-12, - 1.10864e+03, 2.72192e-03, 4.61791e-08, 2.26949e-12, - 8.73605e+02, 2.13674e-03, 3.59368e-08, 1.75670e-12, - 6.20107e+02, 1.51303e-03, 2.53058e-08, 1.23288e-12, - 4.05864e+02, 9.88756e-04, 1.64791e-08, 8.01183e-13, - 2.49677e+02, 6.07668e-04, 1.01055e-08, 4.90701e-13, - 1.46540e+02, 3.56444e-04, 5.92003e-09, 2.87265e-13, - 8.30108e+01, 2.01877e-04, 3.35130e-09, 1.62587e-13, - 4.57957e+01, 1.11407e-04, 1.85045e-09, 8.98118e-14 }; - - double C25_kpMgO[] = - { 2.25388e-04, 8.07807e-10, 6.97998e-15, 9.10286e-20, - 4.04965e-04, 1.45145e-09, 1.25417e-14, 1.63564e-19, - 6.31040e-04, 2.26174e-09, 1.95435e-14, 2.54881e-19, - 9.15651e-04, 3.28184e-09, 2.83582e-14, 3.69842e-19, - 1.52197e-03, 5.45504e-09, 4.71373e-14, 6.14765e-19, - 2.37408e-03, 8.50921e-09, 7.35292e-14, 9.58978e-19, - 3.77210e-03, 1.35201e-08, 1.16831e-13, 1.52374e-18, - 6.14351e-03, 2.20201e-08, 1.90284e-13, 2.48178e-18, - 1.01908e-02, 3.65275e-08, 3.15657e-13, 4.11707e-18, - 1.68899e-02, 6.05411e-08, 5.23195e-13, 6.82425e-18, - 2.96134e-02, 1.06156e-07, 9.17483e-13, 1.19682e-17, - 6.10648e-02, 2.18932e-07, 1.89256e-12, 2.46925e-17, - 1.43413e-01, 5.14257e-07, 4.44656e-12, 5.80289e-17, - 3.27427e-01, 1.17431e-06, 1.01561e-11, 1.32572e-16, - 6.39567e-01, 2.29431e-06, 1.98486e-11, 2.59169e-16, - 1.05188e+00, 3.77698e-06, 3.27186e-11, 4.27780e-16, - 1.56137e+00, 5.64036e-06, 4.92651e-11, 6.49403e-16, - 2.95878e+00, 1.08379e-05, 9.64135e-11, 1.29373e-15, - 1.33369e+01, 4.85546e-05, 4.28194e-10, 5.69626e-15, - 7.10715e+01, 2.55311e-04, 2.21076e-09, 2.88829e-14, - 2.54519e+02, 9.07495e-04, 7.77715e-09, 1.00557e-13, - 5.99024e+02, 2.12736e-03, 1.81309e-08, 2.33128e-13, - 9.91502e+02, 3.51313e-03, 2.98462e-08, 3.82528e-13, - 1.23853e+03, 4.38206e-03, 3.71546e-08, 4.75243e-13, - 1.24134e+03, 4.38799e-03, 3.71575e-08, 4.74666e-13, - 1.05053e+03, 3.71132e-03, 3.14012e-08, 4.00789e-13, - 7.82169e+02, 2.76204e-03, 2.33559e-08, 2.97932e-13, - 5.28995e+02, 1.86748e-03, 1.57854e-08, 2.01282e-13, - 3.32978e+02, 1.17527e-03, 9.93166e-09, 1.26606e-13, - 1.98632e+02, 7.00988e-04, 5.92262e-09, 7.54858e-14, - 1.13813e+02, 4.01617e-04, 3.39280e-09, 4.32365e-14, - 6.32536e+01, 2.23189e-04, 1.88528e-09, 2.40230e-14, - 3.43507e+01, 1.21200e-04, 1.02371e-09, 1.30436e-14, - 1.83277e+01, 6.46641e-05, 5.46160e-10, 6.95860e-15, - 9.64683e+00, 3.40355e-05, 2.87461e-10, 3.66245e-15 }; - - double C25_kpFeS[] = - { 5.18089e-02, 4.97944e-08, 1.27767e-13, 7.39409e-19, - 9.98898e-02, 9.60047e-08, 2.46329e-13, 1.42543e-18, - 1.60420e-01, 1.54180e-07, 3.95589e-13, 2.28909e-18, - 2.36623e-01, 2.27418e-07, 5.83496e-13, 3.37637e-18, - 3.67289e-01, 3.53003e-07, 9.05730e-13, 5.24118e-18, - 5.36230e-01, 5.15376e-07, 1.32237e-12, 7.65247e-18, - 7.64209e-01, 7.34494e-07, 1.88465e-12, 1.09071e-17, - 1.04972e+00, 1.00891e-06, 2.58893e-12, 1.49849e-17, - 1.38083e+00, 1.32717e-06, 3.40583e-12, 1.97167e-17, - 1.74377e+00, 1.67607e-06, 4.30174e-12, 2.49099e-17, - 2.10317e+00, 2.02159e-06, 5.18938e-12, 3.00615e-17, - 2.42155e+00, 2.32777e-06, 5.97696e-12, 3.46445e-17, - 2.66826e+00, 2.56519e-06, 6.58920e-12, 3.82277e-17, - 2.81642e+00, 2.70807e-06, 6.96112e-12, 4.04503e-17, - 2.89877e+00, 2.78835e-06, 7.17920e-12, 4.18739e-17, - 3.08081e+00, 2.96627e-06, 7.66777e-12, 4.51307e-17, - 3.69596e+00, 3.56434e-06, 9.27486e-12, 5.54010e-17, - 5.05776e+00, 4.88601e-06, 1.28025e-11, 7.76522e-17, - 7.07898e+00, 6.85096e-06, 1.80991e-11, 1.11855e-16, - 9.20178e+00, 8.93168e-06, 2.39573e-11, 1.53397e-16, - 1.08226e+01, 1.05533e-05, 2.89938e-11, 1.96013e-16, - 1.16924e+01, 1.14675e-05, 3.24020e-11, 2.32497e-16, - 1.19355e+01, 1.17825e-05, 3.42098e-11, 2.58640e-16, - 1.18230e+01, 1.17613e-05, 3.49907e-11, 2.75275e-16, - 1.15929e+01, 1.16487e-05, 3.54453e-11, 2.86649e-16, - 1.13868e+01, 1.16310e-05, 3.63433e-11, 2.99851e-16, - 1.14199e+01, 1.23167e-05, 4.12834e-11, 3.50696e-16, - 1.29371e+01, 1.75436e-05, 7.43145e-11, 6.75730e-16, - 2.05440e+01, 3.98903e-05, 2.16132e-10, 2.04334e-15, - 4.78755e+01, 1.10160e-04, 6.39249e-10, 5.90057e-15, - 1.21252e+02, 2.78758e-04, 1.57840e-09, 1.39121e-14, - 2.69644e+02, 5.88705e-04, 3.18490e-09, 2.68674e-14, - 5.11453e+02, 1.05406e-03, 5.44914e-09, 4.43131e-14, - 8.53209e+02, 1.66585e-03, 8.25940e-09, 6.51454e-14, - 1.29539e+03, 2.40455e-03, 1.14623e-08, 8.80401e-14 }; - - double C25_kpAl2O3[] = - { 9.93250e-04, 1.98179e-11, 3.95420e-19, 7.88967e-27, - 1.81240e-03, 3.61621e-11, 7.21529e-19, 1.43964e-26, - 2.84365e-03, 5.67382e-11, 1.13208e-18, 2.25879e-26, - 4.14191e-03, 8.26420e-11, 1.64892e-18, 3.29004e-26, - 7.18271e-03, 1.43314e-10, 2.85949e-18, 5.70543e-26, - 1.13364e-02, 2.26190e-10, 4.51309e-18, 9.00479e-26, - 1.77361e-02, 3.53881e-10, 7.06085e-18, 1.40883e-25, - 2.59477e-02, 5.17725e-10, 1.03300e-17, 2.06110e-25, - 3.45425e-02, 6.89214e-10, 1.37516e-17, 2.74381e-25, - 4.22006e-02, 8.42014e-10, 1.68004e-17, 3.35212e-25, - 4.71420e-02, 9.40607e-10, 1.87676e-17, 3.74462e-25, - 4.91934e-02, 9.81537e-10, 1.95842e-17, 3.90757e-25, - 5.05162e-02, 1.00793e-09, 2.01109e-17, 4.01264e-25, - 5.78201e-02, 1.15366e-09, 2.30186e-17, 4.59282e-25, - 8.84237e-02, 1.76428e-09, 3.52021e-17, 7.02374e-25, - 1.78786e-01, 3.56725e-09, 7.11761e-17, 1.42015e-24, - 4.36404e-01, 8.70740e-09, 1.73736e-16, 3.46648e-24, - 1.63796e+00, 3.26816e-08, 6.52083e-16, 1.30108e-23, - 8.50817e+00, 1.69760e-07, 3.38716e-15, 6.75828e-23, - 3.92751e+01, 7.83641e-07, 1.56357e-14, 3.11973e-22, - 1.41433e+02, 2.82196e-06, 5.63055e-14, 1.12344e-21, - 3.83709e+02, 7.65599e-06, 1.52757e-13, 3.04791e-21, - 7.70411e+02, 1.53717e-05, 3.06706e-13, 6.11959e-21, - 1.16399e+03, 2.32246e-05, 4.63392e-13, 9.24589e-21, - 1.37566e+03, 2.74481e-05, 5.47662e-13, 1.09273e-20, - 1.33070e+03, 2.65509e-05, 5.29761e-13, 1.05701e-20, - 1.09978e+03, 2.19435e-05, 4.37830e-13, 8.73585e-21, - 8.05638e+02, 1.60746e-05, 3.20730e-13, 6.39941e-21, - 5.38690e+02, 1.07483e-05, 2.14456e-13, 4.27897e-21, - 3.36338e+02, 6.71083e-06, 1.33899e-13, 2.67163e-21, - 1.99460e+02, 3.97975e-06, 7.94065e-14, 1.58437e-21, - 1.13787e+02, 2.27035e-06, 4.52995e-14, 9.03844e-22, - 6.30411e+01, 1.25784e-06, 2.50971e-14, 5.00753e-22, - 3.41529e+01, 6.81441e-07, 1.35965e-14, 2.71286e-22, - 1.81893e+01, 3.62924e-07, 7.24128e-15, 1.44483e-22 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab0] = C25_kpSiM [itab]; - my_rates->SN0_kpFeM [itab0] = C25_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = C25_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = C25_kpMgSiO3 [itab]; - my_rates->SN0_kpAC [itab0] = C25_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = C25_kpSiO2D [itab]; - my_rates->SN0_kpMgO [itab0] = C25_kpMgO [itab]; - my_rates->SN0_kpFeS [itab0] = C25_kpFeS [itab]; - my_rates->SN0_kpAl2O3 [itab0] = C25_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_C30.c b/src/clib/calc_rates_dust_C30.c deleted file mode 100644 index 1e024535..00000000 --- a/src/clib/calc_rates_dust_C30.c +++ /dev/null @@ -1,439 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_C30(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 4.99965e-02; - my_rates->SN0_XO [iSN] = 7.32832e-01; - my_rates->SN0_XMg[iSN] = 3.87430e-02; - my_rates->SN0_XAl[iSN] = 8.61678e-04; - my_rates->SN0_XSi[iSN] = 7.18810e-02; - my_rates->SN0_XS [iSN] = 3.70455e-02; - my_rates->SN0_XFe[iSN] = 1.45822e-02; - - my_rates->SN0_fC [iSN] = 4.93773e-02; - my_rates->SN0_fO [iSN] = 7.29130e-01; - my_rates->SN0_fMg[iSN] = 3.76731e-02; - my_rates->SN0_fAl[iSN] = 8.61678e-04; - my_rates->SN0_fSi[iSN] = 4.01269e-02; - my_rates->SN0_fS [iSN] = 3.68812e-02; - my_rates->SN0_fFe[iSN] = 1.23641e-02; - - my_rates->SN0_fSiM [iSN] = 2.91389e-02; - my_rates->SN0_fFeM [iSN] = 1.93065e-03; - my_rates->SN0_fMg2SiO4 [iSN] = 7.73041e-04; - my_rates->SN0_fMgSiO3 [iSN] = 4.17376e-06; - my_rates->SN0_fAC [iSN] = 6.19235e-04; - my_rates->SN0_fSiO2D [iSN] = 5.27016e-03; - my_rates->SN0_fMgO [iSN] = 1.33978e-03; - my_rates->SN0_fFeS [iSN] = 4.51744e-04; - my_rates->SN0_fAl2O3 [iSN] = 5.79251e-12; - - itab0 = 3 * iSN; - my_rates->SN0_r0SiM [itab0 + 0] = 2.56305e-05; - my_rates->SN0_r0FeM [itab0 + 0] = 2.05800e-05; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.70227e-07; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.02156e-06; - my_rates->SN0_r0AC [itab0 + 0] = 1.17005e-06; - my_rates->SN0_r0SiO2D [itab0 + 0] = 1.62875e-06; - my_rates->SN0_r0MgO [itab0 + 0] = 2.32229e-06; - my_rates->SN0_r0FeS [itab0 + 0] = 1.69769e-06; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 7.63588e-08; - - my_rates->SN0_r0SiM [itab0 + 1] = 1.02092e-09; - my_rates->SN0_r0FeM [itab0 + 1] = 5.92424e-10; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 6.29420e-13; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.31765e-12; - my_rates->SN0_r0AC [itab0 + 1] = 2.37154e-12; - my_rates->SN0_r0SiO2D [itab0 + 1] = 1.12314e-11; - my_rates->SN0_r0MgO [itab0 + 1] = 1.39783e-11; - my_rates->SN0_r0FeS [itab0 + 1] = 6.40794e-12; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 8.88224e-15; - - my_rates->SN0_r0SiM [itab0 + 2] = 5.78476e-14; - my_rates->SN0_r0FeM [itab0 + 2] = 2.26690e-14; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 1.71079e-18; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.63083e-18; - my_rates->SN0_r0AC [itab0 + 2] = 7.59875e-18; - my_rates->SN0_r0SiO2D [itab0 + 2] = 1.91031e-16; - my_rates->SN0_r0MgO [itab0 + 2] = 1.49800e-16; - my_rates->SN0_r0FeS [itab0 + 2] = 4.40126e-17; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 1.42247e-21; - - NTd = 35; - Nmom = 4; - - double C30_kpSiM[] = - { 1.52613e-01, 3.87036e-06, 1.51475e-10, 8.34686e-15, - 1.92410e-01, 4.88554e-06, 1.91604e-10, 1.05937e-14, - 2.42503e-01, 6.16264e-06, 2.42001e-10, 1.34057e-14, - 3.05564e-01, 7.77004e-06, 3.05397e-10, 1.69392e-14, - 3.85174e-01, 9.80462e-06, 3.86046e-10, 2.14732e-14, - 4.85438e-01, 1.23675e-05, 4.87634e-10, 2.71828e-14, - 6.11833e-01, 1.56019e-05, 6.16102e-10, 3.44270e-14, - 7.71157e-01, 1.96838e-05, 7.78585e-10, 4.36231e-14, - 9.71669e-01, 2.48269e-05, 9.83743e-10, 5.52763e-14, - 1.22169e+00, 3.12457e-05, 1.24021e-09, 6.98829e-14, - 1.51883e+00, 3.88844e-05, 1.54619e-09, 8.73862e-14, - 1.83610e+00, 4.70620e-05, 1.87584e-09, 1.06471e-13, - 2.15867e+00, 5.54249e-05, 2.21779e-09, 1.26800e-13, - 2.56252e+00, 6.59468e-05, 2.65228e-09, 1.53070e-13, - 3.24657e+00, 8.37697e-05, 3.38561e-09, 1.97020e-13, - 4.37158e+00, 1.13090e-04, 4.58835e-09, 2.68525e-13, - 5.89356e+00, 1.52861e-04, 6.22099e-09, 3.65325e-13, - 7.62770e+00, 1.98484e-04, 8.10272e-09, 4.76950e-13, - 9.48448e+00, 2.48132e-04, 1.01763e-08, 6.00571e-13, - 1.17614e+01, 3.11117e-04, 1.28785e-08, 7.63878e-13, - 1.52604e+01, 4.11692e-04, 1.73236e-08, 1.03683e-12, - 2.04857e+01, 5.67120e-04, 2.43755e-08, 1.47603e-12, - 2.67121e+01, 7.65926e-04, 3.38756e-08, 2.08532e-12, - 3.30214e+01, 1.00600e-03, 4.67023e-08, 2.95970e-12, - 3.94796e+01, 1.32148e-03, 6.59032e-08, 4.35947e-12, - 4.60630e+01, 1.71870e-03, 9.26057e-08, 6.41018e-12, - 5.17888e+01, 2.12529e-03, 1.22060e-07, 8.76593e-12, - 5.52863e+01, 2.42692e-03, 1.45553e-07, 1.07154e-11, - 5.60930e+01, 2.55895e-03, 1.57221e-07, 1.17347e-11, - 5.70683e+01, 2.61927e-03, 1.61476e-07, 1.20713e-11, - 7.25749e+01, 3.09971e-03, 1.82166e-07, 1.32162e-11, - 1.59194e+02, 5.49929e-03, 2.77545e-07, 1.82852e-11, - 4.83739e+02, 1.31658e-02, 5.43977e-07, 3.13196e-11, - 1.39550e+03, 3.19882e-02, 1.11499e-06, 5.65773e-11, - 3.29912e+03, 6.76125e-02, 2.08154e-06, 9.54501e-11 }; - - double C30_kpFeM[] = - { 7.21495e-02, 2.58300e-06, 1.19134e-10, 6.77090e-15, - 1.09797e-01, 3.79107e-06, 1.69411e-10, 9.39020e-15, - 1.55805e-01, 5.26522e-06, 2.30859e-10, 1.26025e-14, - 2.12966e-01, 7.09577e-06, 3.07229e-10, 1.66015e-14, - 3.02975e-01, 9.74053e-06, 4.08459e-10, 2.15040e-14, - 4.17015e-01, 1.30295e-05, 5.32431e-10, 2.74392e-14, - 5.71703e-01, 1.73021e-05, 6.86687e-10, 3.45374e-14, - 7.82114e-01, 2.28860e-05, 8.80449e-10, 4.31318e-14, - 1.06869e+00, 3.02137e-05, 1.12556e-09, 5.36402e-14, - 1.45194e+00, 3.97008e-05, 1.43310e-09, 6.64513e-14, - 1.96519e+00, 5.19736e-05, 1.81745e-09, 8.19495e-14, - 2.63479e+00, 6.74573e-05, 2.28640e-09, 1.00267e-13, - 3.47952e+00, 8.64064e-05, 2.84327e-09, 1.21406e-13, - 4.51582e+00, 1.09014e-04, 3.48958e-09, 1.45307e-13, - 5.75506e+00, 1.35409e-04, 4.22673e-09, 1.71980e-13, - 7.20522e+00, 1.65686e-04, 5.05643e-09, 2.01492e-13, - 8.86719e+00, 1.99826e-04, 5.97834e-09, 2.33868e-13, - 1.07378e+01, 2.37775e-04, 6.99239e-09, 2.69183e-13, - 1.28337e+01, 2.79956e-04, 8.11382e-09, 3.08137e-13, - 1.52347e+01, 3.28163e-04, 9.39756e-09, 3.52929e-13, - 1.81342e+01, 3.86588e-04, 1.09665e-08, 4.08289e-13, - 2.19061e+01, 4.63288e-04, 1.30553e-08, 4.83202e-13, - 2.72090e+01, 5.72531e-04, 1.60822e-08, 5.93756e-13, - 3.51270e+01, 7.37785e-04, 2.07358e-08, 7.66520e-13, - 4.72945e+01, 9.93265e-04, 2.79935e-08, 1.03837e-12, - 6.60183e+01, 1.38363e-03, 3.90367e-08, 1.45073e-12, - 9.46224e+01, 1.96740e-03, 5.52478e-08, 2.04604e-12, - 1.38263e+02, 2.83025e-03, 7.85071e-08, 2.87658e-12, - 2.05210e+02, 4.10585e-03, 1.11674e-07, 4.02015e-12, - 3.08399e+02, 5.99700e-03, 1.58965e-07, 5.58896e-12, - 4.67338e+02, 8.79616e-03, 2.26155e-07, 7.72827e-12, - 7.10129e+02, 1.29022e-02, 3.20597e-07, 1.06077e-11, - 1.07381e+03, 1.88070e-02, 4.50609e-07, 1.43975e-11, - 1.59524e+03, 2.69407e-02, 6.22216e-07, 1.91854e-11, - 2.28747e+03, 3.73289e-02, 8.32996e-07, 2.48404e-11 }; - - double C30_kpMg2SiO4[] = - { 1.05240e-01, 4.94867e-08, 6.62401e-14, 1.80043e-19, - 1.32588e-01, 6.23464e-08, 8.34533e-14, 2.26830e-19, - 1.67016e-01, 7.85357e-08, 1.05123e-13, 2.85730e-19, - 2.10360e-01, 9.89168e-08, 1.32405e-13, 3.59881e-19, - 2.71887e-01, 1.27849e-07, 1.71131e-13, 4.65142e-19, - 3.55694e-01, 1.67257e-07, 2.23881e-13, 6.08518e-19, - 4.84932e-01, 2.28028e-07, 3.05226e-13, 8.29619e-19, - 6.99767e-01, 3.29050e-07, 4.40448e-13, 1.19716e-18, - 1.05860e+00, 4.97781e-07, 6.66304e-13, 1.81105e-18, - 1.62902e+00, 7.66009e-07, 1.02534e-12, 2.78694e-18, - 2.54260e+00, 1.19560e-06, 1.60037e-12, 4.34992e-18, - 3.96488e+00, 1.86440e-06, 2.49561e-12, 6.78334e-18, - 6.10630e+00, 2.87136e-06, 3.84349e-12, 1.04472e-17, - 9.28767e+00, 4.36734e-06, 5.84598e-12, 1.58906e-17, - 1.39265e+01, 6.54868e-06, 8.76595e-12, 2.38284e-17, - 2.05383e+01, 9.65780e-06, 1.29279e-11, 3.51435e-17, - 3.00651e+01, 1.41377e-05, 1.89253e-11, 5.14515e-17, - 4.55105e+01, 2.14011e-05, 2.86497e-11, 7.79011e-17, - 7.47848e+01, 3.51681e-05, 4.70833e-11, 1.28054e-16, - 1.29623e+02, 6.09573e-05, 8.16150e-11, 2.22014e-16, - 2.14824e+02, 1.01026e-04, 1.35269e-10, 3.68020e-16, - 3.20010e+02, 1.50495e-04, 2.01516e-10, 5.48326e-16, - 4.29781e+02, 2.02124e-04, 2.70665e-10, 7.36593e-16, - 5.30850e+02, 2.49665e-04, 3.34350e-10, 9.10050e-16, - 5.99723e+02, 2.82064e-04, 3.77759e-10, 1.02832e-15, - 6.06569e+02, 2.85288e-04, 3.82090e-10, 1.04017e-15, - 5.43292e+02, 2.55531e-04, 3.42243e-10, 9.31723e-16, - 4.33571e+02, 2.03926e-04, 2.73131e-10, 7.43589e-16, - 3.13340e+02, 1.47377e-04, 1.97394e-10, 5.37419e-16, - 2.09022e+02, 9.83146e-05, 1.31685e-10, 3.58547e-16, - 1.31159e+02, 6.16930e-05, 8.26409e-11, 2.25056e-16, - 7.90789e+01, 3.72049e-05, 4.98596e-11, 1.35886e-16, - 4.73566e+01, 2.23007e-05, 2.99370e-11, 8.18168e-17, - 2.96727e+01, 1.40105e-05, 1.88993e-11, 5.20353e-17, - 2.05268e+01, 9.75253e-06, 1.32995e-11, 3.71721e-17 }; - - double C30_kpMgSiO3[] = - { 2.19890e-02, 2.24631e-08, 2.89738e-14, 5.78493e-20, - 3.90612e-02, 3.99034e-08, 5.14691e-14, 1.02764e-19, - 6.05539e-02, 6.18594e-08, 7.97889e-14, 1.59308e-19, - 8.76116e-02, 8.95004e-08, 1.15442e-13, 2.30492e-19, - 1.43288e-01, 1.46377e-07, 1.88803e-13, 3.76970e-19, - 2.19266e-01, 2.23993e-07, 2.88916e-13, 5.76861e-19, - 3.36256e-01, 3.43505e-07, 4.43068e-13, 8.84648e-19, - 5.14336e-01, 5.25424e-07, 6.77716e-13, 1.35317e-18, - 7.97217e-01, 8.14404e-07, 1.05046e-12, 2.09745e-18, - 1.25414e+00, 1.28118e-06, 1.65253e-12, 3.29971e-18, - 2.03450e+00, 2.07836e-06, 2.68078e-12, 5.35315e-18, - 3.34648e+00, 3.41863e-06, 4.40956e-12, 8.80595e-18, - 5.45894e+00, 5.57665e-06, 7.19317e-12, 1.43665e-17, - 8.82120e+00, 9.01141e-06, 1.16237e-11, 2.32195e-17, - 1.41826e+01, 1.44884e-05, 1.86888e-11, 3.73434e-17, - 2.28421e+01, 2.33348e-05, 3.01009e-11, 6.01739e-17, - 3.71183e+01, 3.79191e-05, 4.89167e-11, 9.78570e-17, - 6.14292e+01, 6.27552e-05, 8.09620e-11, 1.62128e-16, - 1.03850e+02, 1.06093e-04, 1.36885e-10, 2.74448e-16, - 1.75514e+02, 1.79307e-04, 2.31368e-10, 4.64387e-16, - 2.82073e+02, 2.88172e-04, 3.71865e-10, 7.46941e-16, - 4.14542e+02, 4.23507e-04, 5.46530e-10, 1.09837e-15, - 5.60007e+02, 5.72126e-04, 7.38347e-10, 1.48437e-15, - 7.11091e+02, 7.26489e-04, 9.37565e-10, 1.88456e-15, - 8.40894e+02, 8.59108e-04, 1.10867e-09, 2.22674e-15, - 8.95416e+02, 9.14814e-04, 1.18049e-09, 2.36840e-15, - 8.40506e+02, 8.58713e-04, 1.10802e-09, 2.22074e-15, - 6.96770e+02, 7.11863e-04, 9.18488e-10, 1.83938e-15, - 5.18262e+02, 5.29487e-04, 6.83149e-10, 1.36732e-15, - 3.52905e+02, 3.60548e-04, 4.65172e-10, 9.30726e-16, - 2.24242e+02, 2.29099e-04, 2.95579e-10, 5.91332e-16, - 1.35153e+02, 1.38081e-04, 1.78153e-10, 3.56469e-16, - 7.83239e+01, 8.00228e-05, 1.03253e-10, 2.06735e-16, - 4.41660e+01, 4.51272e-05, 5.82391e-11, 1.16797e-16, - 2.46140e+01, 2.51643e-05, 3.25109e-11, 6.54871e-17 }; - - double C30_kpAC[] = - { 3.27960e-01, 3.83729e-07, 7.77768e-13, 2.49208e-18, - 4.38752e-01, 5.13360e-07, 1.04052e-12, 3.33400e-18, - 5.78230e-01, 6.76557e-07, 1.37130e-12, 4.39392e-18, - 7.53823e-01, 8.82009e-07, 1.78773e-12, 5.72828e-18, - 1.04013e+00, 1.21701e-06, 2.46677e-12, 7.90427e-18, - 1.41736e+00, 1.65839e-06, 3.36142e-12, 1.07712e-17, - 1.95293e+00, 2.28504e-06, 4.63158e-12, 1.48415e-17, - 2.71531e+00, 3.17707e-06, 6.43967e-12, 2.06359e-17, - 3.79677e+00, 4.44245e-06, 9.00459e-12, 2.88564e-17, - 5.29746e+00, 6.19839e-06, 1.25639e-11, 4.02650e-17, - 7.37839e+00, 8.63325e-06, 1.74996e-11, 5.60866e-17, - 1.02169e+01, 1.19546e-05, 2.42326e-11, 7.76741e-17, - 1.40423e+01, 1.64308e-05, 3.33069e-11, 1.06774e-16, - 1.92025e+01, 2.24692e-05, 4.55495e-11, 1.46048e-16, - 2.61625e+01, 3.06137e-05, 6.20638e-11, 1.99051e-16, - 3.55322e+01, 4.15788e-05, 8.43006e-11, 2.70467e-16, - 4.81640e+01, 5.63626e-05, 1.14288e-10, 3.66871e-16, - 6.53224e+01, 7.64461e-05, 1.55039e-10, 4.98051e-16, - 8.87770e+01, 1.03904e-04, 2.10775e-10, 6.77818e-16, - 1.20724e+02, 1.41310e-04, 2.86753e-10, 9.23530e-16, - 1.63658e+02, 1.91596e-04, 3.88991e-10, 1.25555e-15, - 2.20645e+02, 2.58372e-04, 5.24942e-10, 1.69987e-15, - 2.96236e+02, 3.47007e-04, 7.05751e-10, 2.29590e-15, - 3.97277e+02, 4.65581e-04, 9.48153e-10, 3.10191e-15, - 5.32000e+02, 6.23846e-04, 1.27229e-09, 4.18567e-15, - 7.07873e+02, 8.30738e-04, 1.69662e-09, 5.60591e-15, - 9.32623e+02, 1.09569e-03, 2.24083e-09, 7.42175e-15, - 1.21977e+03, 1.43532e-03, 2.93992e-09, 9.74128e-15, - 1.59377e+03, 1.87988e-03, 3.85840e-09, 1.27719e-14, - 2.09261e+03, 2.47712e-03, 5.09977e-09, 1.68549e-14, - 2.77023e+03, 3.29669e-03, 6.81899e-09, 2.25141e-14, - 3.70299e+03, 4.44048e-03, 9.24971e-09, 3.05579e-14, - 5.00261e+03, 6.06097e-03, 1.27486e-08, 4.22365e-14, - 6.83605e+03, 8.38300e-03, 1.78358e-08, 5.93501e-14, - 9.45120e+03, 1.17154e-02, 2.51744e-08, 8.40301e-14 }; - - double C30_kpSiO2D[] = - { 7.60354e-02, 1.23833e-07, 8.53754e-13, 1.45191e-17, - 9.07201e-02, 1.47751e-07, 1.01868e-12, 1.73242e-17, - 1.09207e-01, 1.77861e-07, 1.22631e-12, 2.08557e-17, - 1.32481e-01, 2.15768e-07, 1.48770e-12, 2.53015e-17, - 1.58907e-01, 2.58811e-07, 1.78454e-12, 3.03507e-17, - 1.91564e-01, 3.12003e-07, 2.15137e-12, 3.65904e-17, - 2.30490e-01, 3.75405e-07, 2.58860e-12, 4.40274e-17, - 2.76795e-01, 4.50827e-07, 3.10875e-12, 5.28751e-17, - 3.33074e-01, 5.42499e-07, 3.74099e-12, 6.36301e-17, - 4.05326e-01, 6.60191e-07, 4.55275e-12, 7.74389e-17, - 5.08163e-01, 8.27703e-07, 5.70817e-12, 9.70950e-17, - 6.72477e-01, 1.09537e-06, 7.55468e-12, 1.28511e-16, - 9.48561e-01, 1.54515e-06, 1.06581e-11, 1.81319e-16, - 1.41791e+00, 2.30989e-06, 1.59363e-11, 2.71154e-16, - 2.19508e+00, 3.57636e-06, 2.46813e-11, 4.20045e-16, - 3.46738e+00, 5.65063e-06, 3.90198e-11, 6.64369e-16, - 5.76921e+00, 9.40776e-06, 6.50678e-11, 1.10919e-15, - 1.17225e+01, 1.91430e-05, 1.32874e-10, 2.27105e-15, - 3.16576e+01, 5.17610e-05, 3.60367e-10, 6.17301e-15, - 8.68678e+01, 1.42065e-04, 9.89621e-10, 1.69586e-14, - 1.92388e+02, 3.14591e-04, 2.19062e-09, 3.75294e-14, - 3.36374e+02, 5.49866e-04, 3.82570e-09, 6.54980e-14, - 5.05999e+02, 8.26100e-04, 5.72796e-09, 9.78085e-14, - 7.20701e+02, 1.17289e-03, 8.06418e-09, 1.36816e-13, - 9.77142e+02, 1.58336e-03, 1.07627e-08, 1.81003e-13, - 1.18576e+03, 1.91391e-03, 1.28756e-08, 2.14810e-13, - 1.23749e+03, 1.99168e-03, 1.32966e-08, 2.20518e-13, - 1.11076e+03, 1.78423e-03, 1.18503e-08, 1.95740e-13, - 8.75424e+02, 1.40444e-03, 9.29642e-09, 1.53150e-13, - 6.21466e+02, 9.96201e-04, 6.57984e-09, 1.08212e-13, - 4.06780e+02, 6.51722e-04, 4.29860e-09, 7.06171e-14, - 2.50252e+02, 4.00808e-04, 2.64130e-09, 4.33611e-14, - 1.46882e+02, 2.35201e-04, 1.54913e-09, 2.54207e-14, - 8.32048e+01, 1.33228e-04, 8.77332e-10, 1.43944e-14, - 4.59015e+01, 7.35091e-05, 4.84195e-10, 7.94538e-15 }; - - double C30_kpMgO[] = - { 2.25389e-04, 5.23412e-10, 3.15038e-15, 3.37599e-20, - 4.04967e-04, 9.40443e-10, 5.66055e-15, 6.06603e-20, - 6.31042e-04, 1.46545e-09, 8.82067e-15, 9.45260e-20, - 9.15653e-04, 2.12641e-09, 1.27990e-14, 1.37160e-19, - 1.52197e-03, 3.53447e-09, 2.12745e-14, 2.27991e-19, - 2.37407e-03, 5.51331e-09, 3.31857e-14, 3.55642e-19, - 3.77209e-03, 8.75995e-09, 5.27284e-14, 5.65083e-19, - 6.14348e-03, 1.42671e-08, 8.58786e-14, 9.20363e-19, - 1.01907e-02, 2.36663e-08, 1.42459e-13, 1.52677e-18, - 1.68897e-02, 3.92242e-08, 2.36116e-13, 2.53063e-18, - 2.96125e-02, 6.87744e-08, 4.14030e-13, 4.43787e-18, - 6.10613e-02, 1.41824e-07, 8.53932e-13, 9.15481e-18, - 1.43400e-01, 3.33097e-07, 2.00598e-12, 2.15106e-17, - 3.27386e-01, 7.60540e-07, 4.58100e-12, 4.91345e-17, - 6.39460e-01, 1.48568e-06, 8.95096e-12, 9.60338e-17, - 1.05151e+00, 2.44421e-06, 1.47414e-11, 1.58361e-16, - 1.55897e+00, 3.63523e-06, 2.20702e-11, 2.39002e-16, - 2.94595e+00, 6.92078e-06, 4.26541e-11, 4.70201e-16, - 1.32939e+01, 3.11374e-05, 1.90589e-10, 2.08296e-15, - 7.10280e+01, 1.65213e-04, 9.96517e-10, 1.06988e-14, - 2.54734e+02, 5.90224e-04, 3.53091e-09, 3.75292e-14, - 5.99997e+02, 1.38734e-03, 8.26333e-09, 8.73603e-14, - 9.93558e+02, 2.29460e-03, 1.36329e-08, 1.43684e-13, - 1.24146e+03, 2.86493e-03, 1.69946e-08, 1.78772e-13, - 1.24450e+03, 2.87058e-03, 1.70110e-08, 1.78725e-13, - 1.05332e+03, 2.42888e-03, 1.43842e-08, 1.51004e-13, - 7.84315e+02, 1.80814e-03, 1.07031e-08, 1.12298e-13, - 5.30478e+02, 1.22276e-03, 7.23576e-09, 7.58903e-14, - 3.33924e+02, 7.69623e-04, 4.55334e-09, 4.77443e-14, - 1.99202e+02, 4.59084e-04, 2.71568e-09, 2.84703e-14, - 1.14141e+02, 2.63040e-04, 1.55583e-09, 1.63087e-14, - 6.34373e+01, 1.46185e-04, 8.64588e-10, 9.06207e-15, - 3.44508e+01, 7.93863e-05, 4.69493e-10, 4.92062e-15, - 1.83812e+01, 4.23560e-05, 2.50488e-10, 2.62517e-15, - 9.67501e+00, 2.22941e-05, 1.31841e-10, 1.38170e-15 }; - - double C30_kpFeS[] = - { 5.18102e-02, 8.79700e-08, 3.32172e-13, 2.28308e-18, - 9.98920e-02, 1.69607e-07, 6.40403e-13, 4.40131e-18, - 1.60423e-01, 2.72381e-07, 1.02844e-12, 7.06800e-18, - 2.36628e-01, 4.01766e-07, 1.51696e-12, 1.04252e-17, - 3.67296e-01, 6.23631e-07, 2.35471e-12, 1.61832e-17, - 5.36243e-01, 9.10491e-07, 3.43791e-12, 2.36285e-17, - 7.64229e-01, 1.29761e-06, 4.89979e-12, 3.36782e-17, - 1.04975e+00, 1.78244e-06, 6.73094e-12, 4.62695e-17, - 1.38087e+00, 2.34473e-06, 8.85504e-12, 6.08809e-17, - 1.74385e+00, 2.96123e-06, 1.11849e-11, 7.69178e-17, - 2.10328e+00, 3.57180e-06, 1.34937e-11, 9.28279e-17, - 2.42172e+00, 4.11304e-06, 1.55431e-11, 1.06984e-16, - 2.66854e+00, 4.53297e-06, 1.71379e-11, 1.18057e-16, - 2.81685e+00, 4.78622e-06, 1.81100e-11, 1.24934e-16, - 2.89955e+00, 4.92990e-06, 1.86888e-11, 1.29362e-16, - 3.08249e+00, 5.24916e-06, 1.99900e-11, 1.39496e-16, - 3.69977e+00, 6.31698e-06, 2.42367e-11, 1.71353e-16, - 5.06558e+00, 8.67290e-06, 3.35347e-11, 2.40280e-16, - 7.09332e+00, 1.21816e-05, 4.75377e-11, 3.46171e-16, - 9.22649e+00, 1.59270e-05, 6.32195e-11, 4.74390e-16, - 1.08624e+01, 1.89007e-05, 7.70051e-11, 6.04198e-16, - 1.17514e+01, 2.06434e-05, 8.66021e-11, 7.12327e-16, - 1.20172e+01, 2.13237e-05, 9.19108e-11, 7.86989e-16, - 1.19350e+01, 2.14078e-05, 9.44200e-11, 8.32977e-16, - 1.17499e+01, 2.13514e-05, 9.60658e-11, 8.64823e-16, - 1.16255e+01, 2.15518e-05, 9.90976e-11, 9.04821e-16, - 1.19573e+01, 2.36139e-05, 1.14559e-10, 1.06630e-15, - 1.51193e+01, 3.80077e-05, 2.17630e-10, 2.11441e-15, - 2.88990e+01, 9.93223e-05, 6.64795e-10, 6.60023e-15, - 7.41785e+01, 2.87865e-04, 1.99265e-09, 1.93332e-14, - 1.88656e+02, 7.26466e-04, 4.90072e-09, 4.57065e-14, - 4.09136e+02, 1.50900e-03, 9.80616e-09, 8.81118e-14, - 7.53739e+02, 2.65184e-03, 1.66314e-08, 1.44869e-13, - 1.22335e+03, 4.11549e-03, 2.50007e-08, 2.12244e-13, - 1.81062e+03, 5.83587e-03, 3.44214e-08, 2.85851e-13 }; - - double C30_kpAl2O3[] = - { 9.93250e-04, 7.58434e-11, 8.82228e-18, 1.41287e-24, - 1.81240e-03, 1.38393e-10, 1.60982e-17, 2.57809e-24, - 2.84365e-03, 2.17138e-10, 2.52580e-17, 4.04502e-24, - 4.14191e-03, 3.16271e-10, 3.67894e-17, 5.89176e-24, - 7.18271e-03, 5.48463e-10, 6.37986e-17, 1.02172e-23, - 1.13364e-02, 8.65631e-10, 1.00692e-16, 1.61257e-23, - 1.77361e-02, 1.35430e-09, 1.57536e-16, 2.52291e-23, - 2.59477e-02, 1.98134e-09, 2.30474e-16, 3.69100e-23, - 3.45425e-02, 2.63763e-09, 3.06815e-16, 4.91359e-23, - 4.22006e-02, 3.22239e-09, 3.74836e-16, 6.00294e-23, - 4.71420e-02, 3.59971e-09, 4.18726e-16, 6.70583e-23, - 4.91934e-02, 3.75635e-09, 4.36947e-16, 6.99764e-23, - 5.05162e-02, 3.85735e-09, 4.48697e-16, 7.18580e-23, - 5.78201e-02, 4.41508e-09, 5.13572e-16, 8.22477e-23, - 8.84237e-02, 6.75193e-09, 7.85401e-16, 1.25781e-22, - 1.78786e-01, 1.36519e-08, 1.58802e-15, 2.54319e-22, - 4.36405e-01, 3.33234e-08, 3.87627e-15, 6.20781e-22, - 1.63797e+00, 1.25074e-07, 1.45490e-14, 2.33003e-21, - 8.50820e+00, 6.49679e-07, 7.55727e-14, 1.21029e-20, - 3.92752e+01, 2.99901e-06, 3.48854e-13, 5.58686e-20, - 1.41437e+02, 1.08001e-05, 1.25630e-12, 2.01195e-19, - 3.83709e+02, 2.92996e-05, 3.40821e-12, 5.45820e-19, - 7.70412e+02, 5.88278e-05, 6.84300e-12, 1.09590e-18, - 1.16399e+03, 8.88808e-05, 1.03388e-11, 1.65574e-18, - 1.37566e+03, 1.05044e-04, 1.22190e-11, 1.95685e-18, - 1.33070e+03, 1.01611e-04, 1.18196e-11, 1.89289e-18, - 1.09978e+03, 8.39785e-05, 9.76864e-12, 1.56444e-18, - 8.05639e+02, 6.15177e-05, 7.15589e-12, 1.14600e-18, - 5.38690e+02, 4.11337e-05, 4.78477e-12, 7.66273e-19, - 3.36338e+02, 2.56824e-05, 2.98743e-12, 4.78432e-19, - 1.99460e+02, 1.52305e-05, 1.77165e-12, 2.83727e-19, - 1.13787e+02, 8.68865e-06, 1.01068e-12, 1.61859e-19, - 6.30411e+01, 4.81374e-06, 5.59946e-13, 8.96744e-20, - 3.41529e+01, 2.60788e-06, 3.03354e-13, 4.85817e-20, - 1.81893e+01, 1.38891e-06, 1.61561e-13, 2.58738e-20 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab0] = C30_kpSiM [itab]; - my_rates->SN0_kpFeM [itab0] = C30_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = C30_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = C30_kpMgSiO3 [itab]; - my_rates->SN0_kpAC [itab0] = C30_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = C30_kpSiO2D [itab]; - my_rates->SN0_kpMgO [itab0] = C30_kpMgO [itab]; - my_rates->SN0_kpFeS [itab0] = C30_kpFeS [itab]; - my_rates->SN0_kpAl2O3 [itab0] = C30_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_F13.c b/src/clib/calc_rates_dust_F13.c deleted file mode 100644 index e14f5969..00000000 --- a/src/clib/calc_rates_dust_F13.c +++ /dev/null @@ -1,355 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_F13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 6.69235e-01; - my_rates->SN0_XO [iSN] = 3.30556e-01; - my_rates->SN0_XMg[iSN] = 1.86824e-04; - my_rates->SN0_XAl[iSN] = 1.97017e-07; - my_rates->SN0_XSi[iSN] = 1.30184e-05; - my_rates->SN0_XS [iSN] = 0.00000e+00; - my_rates->SN0_XFe[iSN] = 8.90341e-06; - - my_rates->SN0_fC [iSN] = 4.93693e-01; - my_rates->SN0_fO [iSN] = 3.30556e-01; - my_rates->SN0_fMg[iSN] = 1.86824e-04; - my_rates->SN0_fAl[iSN] = 1.97017e-07; - my_rates->SN0_fSi[iSN] = 1.30184e-05; - my_rates->SN0_fS [iSN] = 0.00000e+00; - my_rates->SN0_fFe[iSN] = 8.90341e-06; - - my_rates->SN0_fFeM [iSN] = 6.31648e-26; - my_rates->SN0_fMg2SiO4 [iSN] = 2.06081e-16; - my_rates->SN0_fMgSiO3 [iSN] = 3.19262e-15; - my_rates->SN0_fFe3O4 [iSN] = 4.37192e-15; - my_rates->SN0_fAC [iSN] = 1.75542e-01; - my_rates->SN0_fSiO2D [iSN] = 1.92019e-16; - my_rates->SN0_fAl2O3 [iSN] = 6.23283e-17; - - itab0 = 3 * iSN; - my_rates->SN0_r0FeM [itab0 + 0] = 4.02937e-08; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03307e-08; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 4.03157e-08; - my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03312e-08; - my_rates->SN0_r0AC [itab0 + 0] = 6.60867e-06; - my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - - my_rates->SN0_r0FeM [itab0 + 1] = 1.67044e-15; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67330e-15; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.67182e-15; - my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67336e-15; - my_rates->SN0_r0AC [itab0 + 1] = 5.49310e-11; - my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - - my_rates->SN0_r0FeM [itab0 + 2] = 7.11477e-23; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13316e-23; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 7.12190e-23; - my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13357e-23; - my_rates->SN0_r0AC [itab0 + 2] = 5.25955e-16; - my_rates->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; - - NTd = 35; - Nmom = 4; - - double F13_kpFeM[] = - { 1.23621e-05, 4.98941e-13, 2.07173e-20, 8.83710e-28, - 2.19539e-05, 8.86065e-13, 3.67916e-20, 1.56937e-27, - 3.40291e-05, 1.37342e-12, 5.70280e-20, 2.43256e-27, - 4.92310e-05, 1.98698e-12, 8.25041e-20, 3.51925e-27, - 8.08514e-05, 3.26317e-12, 1.35494e-19, 5.77953e-27, - 1.25020e-04, 5.04574e-12, 2.09508e-19, 8.93651e-27, - 1.96586e-04, 7.93387e-12, 3.29418e-19, 1.40509e-26, - 3.14491e-04, 1.26917e-11, 5.26937e-19, 2.24747e-26, - 5.06850e-04, 2.04532e-11, 8.49130e-19, 3.62146e-26, - 8.07286e-04, 3.25749e-11, 1.35229e-18, 5.76710e-26, - 1.28668e-03, 5.19155e-11, 2.15506e-18, 9.19009e-26, - 2.05241e-03, 8.28056e-11, 3.43709e-18, 1.46562e-25, - 3.27026e-03, 1.31928e-10, 5.47555e-18, 2.33466e-25, - 5.23898e-03, 2.11325e-10, 8.76988e-18, 3.73889e-25, - 8.45023e-03, 3.40811e-10, 1.41417e-17, 6.02834e-25, - 1.37158e-02, 5.53101e-10, 2.29473e-17, 9.78076e-25, - 2.24100e-02, 9.03572e-10, 3.74827e-17, 1.59741e-24, - 3.70042e-02, 1.49181e-09, 6.18765e-17, 2.63669e-24, - 6.21585e-02, 2.50559e-09, 1.03913e-16, 4.42746e-24, - 1.07033e-01, 4.31400e-09, 1.78894e-16, 7.62148e-24, - 1.90089e-01, 7.66095e-09, 3.17659e-16, 1.35323e-23, - 3.49470e-01, 1.40834e-08, 5.83928e-16, 2.48739e-23, - 6.64947e-01, 2.67957e-08, 1.11096e-15, 4.73220e-23, - 1.30413e+00, 5.25515e-08, 2.17873e-15, 9.28021e-23, - 2.61640e+00, 1.05429e-07, 4.37088e-15, 1.86172e-22, - 5.31791e+00, 2.14284e-07, 8.88372e-15, 3.78386e-22, - 1.08366e+01, 4.36654e-07, 1.81025e-14, 7.71039e-22, - 2.19132e+01, 8.82975e-07, 3.66056e-14, 1.55913e-21, - 4.35354e+01, 1.75422e-06, 7.27247e-14, 3.09753e-21, - 8.42362e+01, 3.39422e-06, 1.40714e-13, 5.99335e-21, - 1.57704e+02, 6.35452e-06, 2.63439e-13, 1.12205e-20, - 2.84822e+02, 1.14766e-05, 4.75784e-13, 2.02648e-20, - 4.96653e+02, 2.00121e-05, 8.29639e-13, 3.53363e-20, - 8.39966e+02, 3.38455e-05, 1.40313e-12, 5.97626e-20, - 1.38932e+03, 5.59813e-05, 2.32081e-12, 9.88487e-20 }; - - double F13_kpMg2SiO4[] = - { 1.05240e-01, 4.24440e-09, 1.76098e-16, 7.50693e-24, - 1.32588e-01, 5.34735e-09, 2.21859e-16, 9.45769e-24, - 1.67016e-01, 6.73589e-09, 2.79469e-16, 1.19135e-23, - 2.10360e-01, 8.48395e-09, 3.51995e-16, 1.50053e-23, - 2.71887e-01, 1.09654e-08, 4.54949e-16, 1.93941e-23, - 3.55694e-01, 1.43454e-08, 5.95184e-16, 2.53722e-23, - 4.84932e-01, 1.95577e-08, 8.11439e-16, 3.45910e-23, - 6.99767e-01, 2.82221e-08, 1.17092e-15, 4.99155e-23, - 1.05860e+00, 4.26939e-08, 1.77135e-15, 7.55113e-23, - 1.62902e+00, 6.56994e-08, 2.72584e-15, 1.16200e-22, - 2.54260e+00, 1.02545e-07, 4.25454e-15, 1.81368e-22, - 3.96488e+00, 1.59906e-07, 6.63444e-15, 2.82821e-22, - 6.10630e+00, 2.46271e-07, 1.02177e-14, 4.35572e-22, - 9.28766e+00, 3.74578e-07, 1.55411e-14, 6.62503e-22, - 1.39265e+01, 5.61664e-07, 2.33032e-14, 9.93397e-22, - 2.05382e+01, 8.28321e-07, 3.43667e-14, 1.46502e-21, - 3.00649e+01, 1.21254e-06, 5.03077e-14, 2.14458e-21, - 4.55102e+01, 1.83546e-06, 7.61523e-14, 3.24631e-21, - 7.47839e+01, 3.01609e-06, 1.25136e-13, 5.33445e-21, - 1.29621e+02, 5.22769e-06, 2.16895e-13, 9.24605e-21, - 2.14820e+02, 8.66384e-06, 3.59459e-13, 1.53234e-20, - 3.20002e+02, 1.29059e-05, 5.35460e-13, 2.28262e-20, - 4.29768e+02, 1.73329e-05, 7.19133e-13, 3.06560e-20, - 5.30827e+02, 2.14086e-05, 8.88234e-13, 3.78647e-20, - 5.99694e+02, 2.41861e-05, 1.00347e-12, 4.27771e-20, - 6.06537e+02, 2.44620e-05, 1.01492e-12, 4.32652e-20, - 5.43262e+02, 2.19101e-05, 9.09042e-13, 3.87517e-20, - 4.33545e+02, 1.74852e-05, 7.25453e-13, 3.09255e-20, - 3.13324e+02, 1.26366e-05, 5.24285e-13, 2.23499e-20, - 2.09006e+02, 8.42935e-06, 3.49730e-13, 1.49087e-20, - 1.31150e+02, 5.28937e-06, 2.19454e-13, 9.35513e-21, - 7.90681e+01, 3.18887e-06, 1.32305e-13, 5.64006e-21, - 4.73389e+01, 1.90921e-06, 7.92124e-14, 3.37676e-21, - 2.96409e+01, 1.19544e-06, 4.95982e-14, 2.11433e-21, - 2.04708e+01, 8.25601e-07, 3.42539e-14, 1.46021e-21 }; - - double F13_kpMgSiO3[] = - { 2.19890e-02, 8.86503e-10, 3.67618e-17, 1.56604e-24, - 3.90612e-02, 1.57478e-09, 6.53036e-17, 2.78190e-24, - 6.05539e-02, 2.44128e-09, 1.01236e-16, 4.31259e-24, - 8.76116e-02, 3.53213e-09, 1.46471e-16, 6.23961e-24, - 1.43288e-01, 5.77674e-09, 2.39552e-16, 1.02048e-23, - 2.19266e-01, 8.83988e-09, 3.66575e-16, 1.56159e-23, - 3.36256e-01, 1.35564e-08, 5.62160e-16, 2.39478e-23, - 5.14336e-01, 2.07358e-08, 8.59879e-16, 3.66305e-23, - 7.97216e-01, 3.21404e-08, 1.33281e-15, 5.67770e-23, - 1.25414e+00, 5.05616e-08, 2.09670e-15, 8.93186e-23, - 2.03450e+00, 8.20224e-08, 3.40133e-15, 1.44895e-22, - 3.34648e+00, 1.34916e-07, 5.59472e-15, 2.38333e-22, - 5.45893e+00, 2.20081e-07, 9.12638e-15, 3.88780e-22, - 8.82117e+00, 3.55632e-07, 1.47474e-14, 6.28235e-22, - 1.41825e+01, 5.71778e-07, 2.37106e-14, 1.01006e-21, - 2.28419e+01, 9.20889e-07, 3.81877e-14, 1.62678e-21, - 3.71178e+01, 1.49643e-06, 6.20544e-14, 2.64349e-21, - 6.14272e+01, 2.47648e-06, 1.02696e-13, 4.37479e-21, - 1.03847e+02, 4.18665e-06, 1.73613e-13, 7.39586e-21, - 1.75507e+02, 7.07567e-06, 2.93416e-13, 1.24994e-20, - 2.82060e+02, 1.13715e-05, 4.71555e-13, 2.00880e-20, - 4.14519e+02, 1.67116e-05, 6.93003e-13, 2.95216e-20, - 5.59961e+02, 2.25752e-05, 9.36157e-13, 3.98799e-20, - 7.11024e+02, 2.86655e-05, 1.18871e-12, 5.06385e-20, - 8.40805e+02, 3.38977e-05, 1.40568e-12, 5.98813e-20, - 8.95312e+02, 3.60952e-05, 1.49681e-12, 6.37633e-20, - 8.40415e+02, 3.38819e-05, 1.40503e-12, 5.98535e-20, - 6.96693e+02, 2.80877e-05, 1.16475e-12, 4.96178e-20, - 5.18202e+02, 2.08917e-05, 8.66344e-13, 3.69059e-20, - 3.52864e+02, 1.42260e-05, 5.89927e-13, 2.51306e-20, - 2.24210e+02, 9.03919e-06, 3.74840e-13, 1.59680e-20, - 1.35138e+02, 5.44818e-06, 2.25927e-13, 9.62439e-21, - 7.83119e+01, 3.15720e-06, 1.30924e-13, 5.57730e-21, - 4.41553e+01, 1.78015e-06, 7.38199e-14, 3.14470e-21, - 2.45888e+01, 9.91317e-07, 4.11082e-14, 1.75119e-21 }; - - double F13_kpFe3O4[] = - { 1.47700e-02, 5.95693e-10, 2.47155e-17, 1.05363e-24, - 2.47694e-02, 9.98982e-10, 4.14481e-17, 1.76695e-24, - 3.73580e-02, 1.50669e-09, 6.25133e-17, 2.66496e-24, - 5.32060e-02, 2.14587e-09, 8.90327e-17, 3.79549e-24, - 8.50036e-02, 3.42830e-09, 1.42241e-16, 6.06380e-24, - 1.29213e-01, 5.21132e-09, 2.16220e-16, 9.21750e-24, - 2.00170e-01, 8.07309e-09, 3.34956e-16, 1.42793e-23, - 3.15560e-01, 1.27269e-08, 5.28045e-16, 2.25107e-23, - 5.01384e-01, 2.02214e-08, 8.38995e-16, 3.57666e-23, - 7.88907e-01, 3.18176e-08, 1.32012e-15, 5.62773e-23, - 1.24250e+00, 5.01116e-08, 2.07915e-15, 8.86347e-23, - 1.95225e+00, 7.87365e-08, 3.26681e-15, 1.39265e-22, - 3.04002e+00, 1.22608e-07, 5.08704e-15, 2.16862e-22, - 4.68918e+00, 1.89120e-07, 7.84668e-15, 3.34506e-22, - 7.12599e+00, 2.87400e-07, 1.19243e-14, 5.08338e-22, - 1.05834e+01, 4.26842e-07, 1.77098e-14, 7.54974e-22, - 1.52356e+01, 6.14471e-07, 2.54946e-14, 1.08684e-21, - 2.13345e+01, 8.60449e-07, 3.57003e-14, 1.52192e-21, - 2.98061e+01, 1.20212e-06, 4.98762e-14, 2.12624e-21, - 4.27642e+01, 1.72473e-06, 7.15598e-14, 3.05062e-21, - 6.30370e+01, 2.54236e-06, 1.05483e-13, 4.49679e-21, - 9.29361e+01, 3.74823e-06, 1.55515e-13, 6.62967e-21, - 1.32987e+02, 5.36353e-06, 2.22535e-13, 9.48673e-21, - 1.82150e+02, 7.34635e-06, 3.04803e-13, 1.29938e-20, - 2.40388e+02, 9.69513e-06, 4.02254e-13, 1.71482e-20, - 3.12065e+02, 1.25860e-05, 5.22197e-13, 2.22614e-20, - 4.08414e+02, 1.64718e-05, 6.83423e-13, 2.91345e-20, - 5.49591e+02, 2.21657e-05, 9.19662e-13, 3.92055e-20, - 7.67451e+02, 3.09523e-05, 1.28422e-12, 5.47467e-20, - 1.10725e+03, 4.46570e-05, 1.85283e-12, 7.89869e-20, - 1.62060e+03, 6.53608e-05, 2.71184e-12, 1.15607e-19, - 2.33999e+03, 9.43747e-05, 3.91564e-12, 1.66925e-19, - 3.24367e+03, 1.30821e-04, 5.42783e-12, 2.31390e-19, - 4.25716e+03, 1.71697e-04, 7.12376e-12, 3.03688e-19, - 5.34010e+03, 2.15373e-04, 8.93591e-12, 3.80941e-19 }; - - double F13_kpAC[] = - { 3.27960e-01, 2.16737e-06, 1.80151e-11, 1.72491e-16, - 4.38754e-01, 2.89959e-06, 2.41015e-11, 2.30770e-16, - 5.78235e-01, 3.82140e-06, 3.17638e-11, 3.04139e-16, - 7.53832e-01, 4.98189e-06, 4.14101e-11, 3.96504e-16, - 1.04018e+00, 6.87442e-06, 5.71418e-11, 5.47146e-16, - 1.41746e+00, 9.36786e-06, 7.78688e-11, 7.45623e-16, - 1.95306e+00, 1.29077e-05, 1.07295e-10, 1.02741e-15, - 2.71551e+00, 1.79470e-05, 1.49187e-10, 1.42858e-15, - 3.79717e+00, 2.50964e-05, 2.08623e-10, 1.99781e-15, - 5.29825e+00, 3.50184e-05, 2.91115e-10, 2.78791e-15, - 7.37979e+00, 4.87780e-05, 4.05522e-10, 3.88380e-15, - 1.02197e+01, 6.75525e-05, 5.61646e-10, 5.37953e-15, - 1.40472e+01, 9.28592e-05, 7.72124e-10, 7.39643e-15, - 1.92121e+01, 1.27015e-04, 1.05627e-09, 1.01201e-14, - 2.61803e+01, 1.73108e-04, 1.43985e-09, 1.37985e-14, - 3.55654e+01, 2.35211e-04, 1.95692e-09, 1.87600e-14, - 4.82268e+01, 3.19039e-04, 2.65535e-09, 2.54677e-14, - 6.54410e+01, 4.33093e-04, 3.60654e-09, 3.46142e-14, - 8.90033e+01, 5.89369e-04, 4.91159e-09, 4.71850e-14, - 1.21154e+02, 8.02913e-04, 6.69826e-09, 6.44364e-14, - 1.64484e+02, 1.09135e-03, 9.11847e-09, 8.78899e-14, - 2.22227e+02, 1.47698e-03, 1.23680e-08, 1.19551e-13, - 2.99250e+02, 1.99360e-03, 1.67456e-08, 1.62501e-13, - 4.02841e+02, 2.69134e-03, 2.26888e-08, 2.21192e-13, - 5.41754e+02, 3.62947e-03, 3.07031e-08, 3.00611e-13, - 7.24111e+02, 4.86183e-03, 4.12300e-08, 4.04886e-13, - 9.58822e+02, 6.44664e-03, 5.47294e-08, 5.38055e-13, - 1.26198e+03, 8.49034e-03, 7.20550e-08, 7.07781e-13, - 1.66376e+03, 1.11958e-02, 9.48672e-08, 9.29402e-13, - 2.21388e+03, 1.49013e-02, 1.25959e-07, 1.22898e-12, - 2.99023e+03, 2.01435e-02, 1.69784e-07, 1.64820e-12, - 4.11644e+03, 2.77858e-02, 2.33536e-07, 2.25436e-12, - 5.78855e+03, 3.92074e-02, 3.28708e-07, 3.15462e-12, - 8.29050e+03, 5.63946e-02, 4.71738e-07, 4.50079e-12, - 1.19408e+04, 8.14776e-02, 6.79738e-07, 6.44637e-12 }; - - double F13_kpSiO2D[] = - { 7.60360e-02, 3.06536e-09, 1.27110e-16, 5.41456e-24, - 9.07207e-02, 3.65737e-09, 1.51659e-16, 6.46027e-24, - 1.09208e-01, 4.40266e-09, 1.82564e-16, 7.77673e-24, - 1.32481e-01, 5.34093e-09, 2.21471e-16, 9.43407e-24, - 1.58907e-01, 6.40629e-09, 2.65648e-16, 1.13159e-23, - 1.91565e-01, 7.72285e-09, 3.20241e-16, 1.36414e-23, - 2.30490e-01, 9.29212e-09, 3.85313e-16, 1.64133e-23, - 2.76795e-01, 1.11589e-08, 4.62722e-16, 1.97107e-23, - 3.33074e-01, 1.34277e-08, 5.56804e-16, 2.37184e-23, - 4.05325e-01, 1.63405e-08, 6.77586e-16, 2.88634e-23, - 5.08160e-01, 2.04863e-08, 8.49498e-16, 3.61863e-23, - 6.72472e-01, 2.71105e-08, 1.12418e-15, 4.78871e-23, - 9.48549e-01, 3.82404e-08, 1.58570e-15, 6.75467e-23, - 1.41787e+00, 5.71610e-08, 2.37028e-15, 1.00968e-22, - 2.19502e+00, 8.84912e-08, 3.66944e-15, 1.56308e-22, - 3.46719e+00, 1.39778e-07, 5.79615e-15, 2.46901e-22, - 5.76852e+00, 2.32556e-07, 9.64331e-15, 4.10780e-22, - 1.17194e+01, 4.72463e-07, 1.95915e-14, 8.34544e-22, - 3.16449e+01, 1.27575e-06, 5.29012e-14, 2.25345e-21, - 8.68296e+01, 3.50050e-06, 1.45154e-13, 6.18318e-21, - 1.92300e+02, 7.75250e-06, 3.21470e-13, 1.36938e-20, - 3.36231e+02, 1.35550e-05, 5.62081e-13, 2.39432e-20, - 5.05825e+02, 2.03921e-05, 8.45594e-13, 3.60201e-20, - 7.20624e+02, 2.90517e-05, 1.20468e-12, 5.13160e-20, - 9.77376e+02, 3.94025e-05, 1.63389e-12, 6.95995e-20, - 1.18646e+03, 4.78315e-05, 1.98341e-12, 8.44881e-20, - 1.23845e+03, 4.99275e-05, 2.07033e-12, 8.81904e-20, - 1.11188e+03, 4.48251e-05, 1.85875e-12, 7.91777e-20, - 8.76396e+02, 3.53316e-05, 1.46508e-12, 6.24086e-20, - 6.22207e+02, 2.50840e-05, 1.04015e-12, 4.43077e-20, - 4.07290e+02, 1.64197e-05, 6.80872e-13, 2.90033e-20, - 2.50573e+02, 1.01017e-05, 4.18886e-13, 1.78434e-20, - 1.47073e+02, 5.92921e-06, 2.45865e-13, 1.04732e-20, - 8.33122e+01, 3.35870e-06, 1.39274e-13, 5.93271e-21, - 4.59585e+01, 1.85280e-06, 7.68295e-14, 3.27273e-21 }; - - double F13_kpAl2O3[] = - { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07299e-26, - 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, - 2.84365e-03, 1.14641e-10, 4.75376e-18, 2.02498e-25, - 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, - 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, - 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, - 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, - 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, - 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45979e-24, - 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, - 4.71420e-02, 1.90051e-09, 7.88079e-17, 3.35701e-24, - 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, - 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, - 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11740e-24, - 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29670e-24, - 1.78786e-01, 7.20769e-09, 2.98879e-16, 1.27315e-23, - 4.36404e-01, 1.75935e-08, 7.29542e-16, 3.10766e-23, - 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, - 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, - 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, - 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, - 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, - 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48614e-20, - 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28883e-20, - 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, - 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, - 1.09978e+03, 4.43371e-05, 1.83851e-12, 7.83159e-20, - 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, - 5.38690e+02, 2.17171e-05, 9.00535e-13, 3.83604e-20, - 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, - 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, - 1.13787e+02, 4.58728e-06, 1.90220e-13, 8.10285e-21, - 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48919e-21, - 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, - 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpFeM [itab0] = F13_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = F13_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = F13_kpMgSiO3 [itab]; - my_rates->SN0_kpFe3O4 [itab0] = F13_kpFe3O4 [itab]; - my_rates->SN0_kpAC [itab0] = F13_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = F13_kpSiO2D [itab]; - my_rates->SN0_kpAl2O3 [itab0] = F13_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_F15.c b/src/clib/calc_rates_dust_F15.c deleted file mode 100644 index 9c1c2057..00000000 --- a/src/clib/calc_rates_dust_F15.c +++ /dev/null @@ -1,355 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_F15(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 6.46299e-01; - my_rates->SN0_XO [iSN] = 3.53548e-01; - my_rates->SN0_XMg[iSN] = 1.29204e-04; - my_rates->SN0_XAl[iSN] = 2.22729e-07; - my_rates->SN0_XSi[iSN] = 1.32242e-05; - my_rates->SN0_XS [iSN] = 0.00000e+00; - my_rates->SN0_XFe[iSN] = 9.66658e-06; - - my_rates->SN0_fC [iSN] = 4.57071e-01; - my_rates->SN0_fO [iSN] = 3.53548e-01; - my_rates->SN0_fMg[iSN] = 1.29204e-04; - my_rates->SN0_fAl[iSN] = 2.22729e-07; - my_rates->SN0_fSi[iSN] = 1.32242e-05; - my_rates->SN0_fS [iSN] = 0.00000e+00; - my_rates->SN0_fFe[iSN] = 9.66658e-06; - - my_rates->SN0_fFeM [iSN] = 1.53361e-25; - my_rates->SN0_fMg2SiO4 [iSN] = 1.56864e-15; - my_rates->SN0_fMgSiO3 [iSN] = 2.13810e-14; - my_rates->SN0_fFe3O4 [iSN] = 1.22287e-14; - my_rates->SN0_fAC [iSN] = 1.89229e-01; - my_rates->SN0_fSiO2D [iSN] = 1.47463e-15; - my_rates->SN0_fAl2O3 [iSN] = 2.15191e-16; - - itab0 = 3 * iSN; - my_rates->SN0_r0FeM [itab0 + 0] = 4.02634e-08; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03318e-08; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 4.03159e-08; - my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03301e-08; - my_rates->SN0_r0AC [itab0 + 0] = 1.14540e-05; - my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - - my_rates->SN0_r0FeM [itab0 + 1] = 1.66860e-15; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67341e-15; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.67184e-15; - my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67324e-15; - my_rates->SN0_r0AC [itab0 + 1] = 1.60512e-10; - my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - - my_rates->SN0_r0FeM [itab0 + 2] = 7.10566e-23; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13397e-23; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 7.12201e-23; - my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13269e-23; - my_rates->SN0_r0AC [itab0 + 2] = 2.55303e-15; - my_rates->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; - - NTd = 35; - Nmom = 4; - - double F15_kpFeM[] = - { 1.23614e-05, 4.98551e-13, 2.06942e-20, 8.82572e-28, - 2.19525e-05, 8.85374e-13, 3.67505e-20, 1.56735e-27, - 3.40270e-05, 1.37235e-12, 5.69643e-20, 2.42942e-27, - 4.92280e-05, 1.98543e-12, 8.24119e-20, 3.51472e-27, - 8.08465e-05, 3.26062e-12, 1.35343e-19, 5.77209e-27, - 1.25012e-04, 5.04181e-12, 2.09274e-19, 8.92500e-27, - 1.96574e-04, 7.92769e-12, 3.29050e-19, 1.40328e-26, - 3.14473e-04, 1.26818e-11, 5.26348e-19, 2.24457e-26, - 5.06822e-04, 2.04373e-11, 8.48182e-19, 3.61680e-26, - 8.07243e-04, 3.25496e-11, 1.35079e-18, 5.75968e-26, - 1.28661e-03, 5.18753e-11, 2.15265e-18, 9.17827e-26, - 2.05232e-03, 8.27416e-11, 3.43325e-18, 1.46374e-25, - 3.27011e-03, 1.31826e-10, 5.46945e-18, 2.33165e-25, - 5.23877e-03, 2.11162e-10, 8.76012e-18, 3.73409e-25, - 8.44994e-03, 3.40550e-10, 1.41259e-17, 6.02059e-25, - 1.37154e-02, 5.52677e-10, 2.29218e-17, 9.76820e-25, - 2.24094e-02, 9.02883e-10, 3.74411e-17, 1.59536e-24, - 3.70035e-02, 1.49068e-09, 6.18079e-17, 2.63331e-24, - 6.21576e-02, 2.50369e-09, 1.03798e-16, 4.42178e-24, - 1.07032e-01, 4.31074e-09, 1.78696e-16, 7.61171e-24, - 1.90087e-01, 7.65516e-09, 3.17308e-16, 1.35149e-23, - 3.49468e-01, 1.40728e-08, 5.83283e-16, 2.48420e-23, - 6.64945e-01, 2.67755e-08, 1.10973e-15, 4.72613e-23, - 1.30413e+00, 5.25119e-08, 2.17633e-15, 9.26832e-23, - 2.61639e+00, 1.05349e-07, 4.36605e-15, 1.85933e-22, - 5.31790e+00, 2.14123e-07, 8.87391e-15, 3.77901e-22, - 1.08366e+01, 4.36326e-07, 1.80825e-14, 7.70051e-22, - 2.19131e+01, 8.82310e-07, 3.65652e-14, 1.55714e-21, - 4.35353e+01, 1.75290e-06, 7.26444e-14, 3.09356e-21, - 8.42362e+01, 3.39166e-06, 1.40558e-13, 5.98567e-21, - 1.57704e+02, 6.34974e-06, 2.63148e-13, 1.12061e-20, - 2.84822e+02, 1.14680e-05, 4.75258e-13, 2.02388e-20, - 4.96653e+02, 1.99971e-05, 8.28723e-13, 3.52910e-20, - 8.39966e+02, 3.38201e-05, 1.40158e-12, 5.96860e-20, - 1.38932e+03, 5.59392e-05, 2.31824e-12, 9.87221e-20 }; - - double F15_kpMg2SiO4[] = - { 1.05240e-01, 4.24452e-09, 1.76110e-16, 7.50779e-24, - 1.32588e-01, 5.34750e-09, 2.21874e-16, 9.45877e-24, - 1.67016e-01, 6.73607e-09, 2.79487e-16, 1.19149e-23, - 2.10360e-01, 8.48418e-09, 3.52018e-16, 1.50070e-23, - 2.71887e-01, 1.09657e-08, 4.54979e-16, 1.93963e-23, - 3.55694e-01, 1.43458e-08, 5.95222e-16, 2.53751e-23, - 4.84932e-01, 1.95582e-08, 8.11491e-16, 3.45949e-23, - 6.99767e-01, 2.82229e-08, 1.17100e-15, 4.99212e-23, - 1.05860e+00, 4.26950e-08, 1.77146e-15, 7.55199e-23, - 1.62902e+00, 6.57012e-08, 2.72602e-15, 1.16214e-22, - 2.54260e+00, 1.02548e-07, 4.25481e-15, 1.81388e-22, - 3.96488e+00, 1.59911e-07, 6.63487e-15, 2.82853e-22, - 6.10630e+00, 2.46278e-07, 1.02183e-14, 4.35621e-22, - 9.28766e+00, 3.74588e-07, 1.55421e-14, 6.62579e-22, - 1.39265e+01, 5.61679e-07, 2.33047e-14, 9.93510e-22, - 2.05382e+01, 8.28344e-07, 3.43689e-14, 1.46519e-21, - 3.00649e+01, 1.21257e-06, 5.03110e-14, 2.14482e-21, - 4.55102e+01, 1.83551e-06, 7.61572e-14, 3.24668e-21, - 7.47839e+01, 3.01617e-06, 1.25144e-13, 5.33506e-21, - 1.29621e+02, 5.22783e-06, 2.16909e-13, 9.24710e-21, - 2.14820e+02, 8.66407e-06, 3.59482e-13, 1.53252e-20, - 3.20002e+02, 1.29062e-05, 5.35494e-13, 2.28288e-20, - 4.29768e+02, 1.73333e-05, 7.19179e-13, 3.06596e-20, - 5.30827e+02, 2.14092e-05, 8.88291e-13, 3.78690e-20, - 5.99694e+02, 2.41867e-05, 1.00353e-12, 4.27820e-20, - 6.06537e+02, 2.44627e-05, 1.01498e-12, 4.32701e-20, - 5.43262e+02, 2.19107e-05, 9.09100e-13, 3.87561e-20, - 4.33545e+02, 1.74857e-05, 7.25499e-13, 3.09290e-20, - 3.13324e+02, 1.26369e-05, 5.24319e-13, 2.23524e-20, - 2.09006e+02, 8.42958e-06, 3.49753e-13, 1.49104e-20, - 1.31150e+02, 5.28951e-06, 2.19468e-13, 9.35620e-21, - 7.90681e+01, 3.18896e-06, 1.32313e-13, 5.64070e-21, - 4.73389e+01, 1.90926e-06, 7.92175e-14, 3.37715e-21, - 2.96409e+01, 1.19547e-06, 4.96014e-14, 2.11457e-21, - 2.04708e+01, 8.25623e-07, 3.42560e-14, 1.46038e-21 }; - - double F15_kpMgSiO3[] = - { 2.19890e-02, 8.86506e-10, 3.67621e-17, 1.56606e-24, - 3.90612e-02, 1.57479e-09, 6.53041e-17, 2.78195e-24, - 6.05539e-02, 2.44129e-09, 1.01236e-16, 4.31266e-24, - 8.76116e-02, 3.53214e-09, 1.46473e-16, 6.23971e-24, - 1.43288e-01, 5.77677e-09, 2.39554e-16, 1.02050e-23, - 2.19266e-01, 8.83991e-09, 3.66578e-16, 1.56162e-23, - 3.36256e-01, 1.35564e-08, 5.62165e-16, 2.39482e-23, - 5.14336e-01, 2.07359e-08, 8.59887e-16, 3.66311e-23, - 7.97216e-01, 3.21405e-08, 1.33282e-15, 5.67779e-23, - 1.25414e+00, 5.05618e-08, 2.09672e-15, 8.93200e-23, - 2.03450e+00, 8.20227e-08, 3.40136e-15, 1.44897e-22, - 3.34648e+00, 1.34916e-07, 5.59477e-15, 2.38337e-22, - 5.45893e+00, 2.20082e-07, 9.12646e-15, 3.88786e-22, - 8.82117e+00, 3.55633e-07, 1.47476e-14, 6.28245e-22, - 1.41825e+01, 5.71780e-07, 2.37109e-14, 1.01008e-21, - 2.28419e+01, 9.20892e-07, 3.81880e-14, 1.62680e-21, - 3.71178e+01, 1.49644e-06, 6.20550e-14, 2.64353e-21, - 6.14272e+01, 2.47649e-06, 1.02696e-13, 4.37486e-21, - 1.03847e+02, 4.18667e-06, 1.73615e-13, 7.39597e-21, - 1.75507e+02, 7.07570e-06, 2.93419e-13, 1.24996e-20, - 2.82060e+02, 1.13715e-05, 4.71559e-13, 2.00884e-20, - 4.14519e+02, 1.67117e-05, 6.93009e-13, 2.95221e-20, - 5.59961e+02, 2.25753e-05, 9.36165e-13, 3.98805e-20, - 7.11024e+02, 2.86656e-05, 1.18872e-12, 5.06393e-20, - 8.40805e+02, 3.38978e-05, 1.40569e-12, 5.98823e-20, - 8.95312e+02, 3.60953e-05, 1.49682e-12, 6.37643e-20, - 8.40415e+02, 3.38821e-05, 1.40504e-12, 5.98544e-20, - 6.96693e+02, 2.80878e-05, 1.16476e-12, 4.96186e-20, - 5.18202e+02, 2.08918e-05, 8.66351e-13, 3.69065e-20, - 3.52864e+02, 1.42260e-05, 5.89932e-13, 2.51310e-20, - 2.24210e+02, 9.03922e-06, 3.74843e-13, 1.59683e-20, - 1.35138e+02, 5.44820e-06, 2.25929e-13, 9.62454e-21, - 7.83119e+01, 3.15721e-06, 1.30925e-13, 5.57739e-21, - 4.41553e+01, 1.78016e-06, 7.38206e-14, 3.14475e-21, - 2.45888e+01, 9.91321e-07, 4.11086e-14, 1.75122e-21 }; - - double F15_kpFe3O4[] = - { 1.47700e-02, 5.95675e-10, 2.47138e-17, 1.05350e-24, - 2.47694e-02, 9.98953e-10, 4.14453e-17, 1.76673e-24, - 3.73580e-02, 1.50665e-09, 6.25090e-17, 2.66463e-24, - 5.32060e-02, 2.14580e-09, 8.90266e-17, 3.79502e-24, - 8.50036e-02, 3.42820e-09, 1.42232e-16, 6.06304e-24, - 1.29213e-01, 5.21117e-09, 2.16205e-16, 9.21636e-24, - 2.00170e-01, 8.07286e-09, 3.34932e-16, 1.42775e-23, - 3.15560e-01, 1.27266e-08, 5.28008e-16, 2.25079e-23, - 5.01384e-01, 2.02209e-08, 8.38937e-16, 3.57622e-23, - 7.88907e-01, 3.18167e-08, 1.32003e-15, 5.62703e-23, - 1.24250e+00, 5.01101e-08, 2.07900e-15, 8.86237e-23, - 1.95225e+00, 7.87342e-08, 3.26658e-15, 1.39248e-22, - 3.04002e+00, 1.22604e-07, 5.08669e-15, 2.16835e-22, - 4.68918e+00, 1.89115e-07, 7.84613e-15, 3.34465e-22, - 7.12599e+00, 2.87392e-07, 1.19235e-14, 5.08275e-22, - 1.05834e+01, 4.26829e-07, 1.77086e-14, 7.54881e-22, - 1.52356e+01, 6.14453e-07, 2.54928e-14, 1.08671e-21, - 2.13345e+01, 8.60424e-07, 3.56978e-14, 1.52173e-21, - 2.98061e+01, 1.20208e-06, 4.98728e-14, 2.12597e-21, - 4.27642e+01, 1.72468e-06, 7.15548e-14, 3.05024e-21, - 6.30370e+01, 2.54229e-06, 1.05476e-13, 4.49623e-21, - 9.29361e+01, 3.74812e-06, 1.55505e-13, 6.62884e-21, - 1.32987e+02, 5.36337e-06, 2.22519e-13, 9.48555e-21, - 1.82150e+02, 7.34614e-06, 3.04782e-13, 1.29922e-20, - 2.40388e+02, 9.69485e-06, 4.02226e-13, 1.71461e-20, - 3.12065e+02, 1.25856e-05, 5.22160e-13, 2.22586e-20, - 4.08414e+02, 1.64714e-05, 6.83375e-13, 2.91309e-20, - 5.49591e+02, 2.21650e-05, 9.19598e-13, 3.92006e-20, - 7.67451e+02, 3.09514e-05, 1.28413e-12, 5.47399e-20, - 1.10725e+03, 4.46557e-05, 1.85271e-12, 7.89771e-20, - 1.62060e+03, 6.53589e-05, 2.71166e-12, 1.15592e-19, - 2.33999e+03, 9.43719e-05, 3.91537e-12, 1.66904e-19, - 3.24367e+03, 1.30818e-04, 5.42745e-12, 2.31361e-19, - 4.25716e+03, 1.71692e-04, 7.12327e-12, 3.03651e-19, - 5.34010e+03, 2.15367e-04, 8.93529e-12, 3.80893e-19 }; - - double F15_kpAC[] = - { 3.27956e-01, 3.75639e-06, 5.26403e-11, 8.37270e-16, - 4.38770e-01, 5.02579e-06, 7.04309e-11, 1.12026e-15, - 5.78277e-01, 6.62387e-06, 9.28278e-11, 1.47653e-15, - 7.53906e-01, 8.63573e-06, 1.21024e-10, 1.92505e-15, - 1.04036e+00, 1.19174e-05, 1.67020e-10, 2.65676e-15, - 1.41778e+00, 1.62414e-05, 2.27626e-10, 3.62091e-15, - 1.95366e+00, 2.23811e-05, 3.13688e-10, 4.99012e-15, - 2.71664e+00, 3.11237e-05, 4.36248e-10, 6.94018e-15, - 3.79935e+00, 4.35320e-05, 6.10219e-10, 9.70860e-15, - 5.30234e+00, 6.07596e-05, 8.51798e-10, 1.35534e-14, - 7.38743e+00, 8.46654e-05, 1.18710e-09, 1.88910e-14, - 1.02340e+01, 1.17314e-04, 1.64516e-09, 2.61851e-14, - 1.40739e+01, 1.61376e-04, 2.26365e-09, 3.60378e-14, - 1.92619e+01, 2.20951e-04, 3.10040e-09, 4.93757e-14, - 2.62735e+01, 3.01546e-04, 4.23341e-09, 6.74511e-14, - 3.57407e+01, 4.10519e-04, 5.76727e-09, 9.19507e-14, - 4.85587e+01, 5.58361e-04, 7.85200e-09, 1.25306e-13, - 6.60737e+01, 7.60948e-04, 1.07159e-08, 1.71237e-13, - 9.02145e+01, 1.04125e-03, 1.46920e-08, 2.35213e-13, - 1.23479e+02, 1.42959e-03, 2.02271e-08, 3.24675e-13, - 1.68976e+02, 1.96503e-03, 2.79128e-08, 4.49723e-13, - 2.30962e+02, 2.70317e-03, 3.86182e-08, 6.25581e-13, - 3.16043e+02, 3.73154e-03, 5.37252e-08, 8.76701e-13, - 4.33583e+02, 5.17180e-03, 7.51313e-08, 1.23638e-12, - 5.93567e+02, 7.14700e-03, 1.04677e-07, 1.73582e-12, - 8.03334e+02, 9.73553e-03, 1.43375e-07, 2.38969e-12, - 1.06890e+03, 1.29850e-02, 1.91575e-07, 3.19823e-12, - 1.40232e+03, 1.70036e-02, 2.50333e-07, 4.17041e-12, - 1.82952e+03, 2.20557e-02, 3.22829e-07, 5.34792e-12, - 2.39537e+03, 2.86193e-02, 4.15124e-07, 6.81663e-12, - 3.17137e+03, 3.74648e-02, 5.37088e-07, 8.71845e-12, - 4.27121e+03, 4.98190e-02, 7.04376e-07, 1.12776e-11, - 5.87303e+03, 6.75884e-02, 9.40996e-07, 1.48329e-11, - 8.22455e+03, 9.33574e-02, 1.27863e-06, 1.98186e-11, - 1.15719e+04, 1.29494e-01, 1.74429e-06, 2.65764e-11 }; - - double F15_kpSiO2D[] = - { 7.60360e-02, 3.06536e-09, 1.27110e-16, 5.41456e-24, - 9.07207e-02, 3.65737e-09, 1.51659e-16, 6.46027e-24, - 1.09208e-01, 4.40266e-09, 1.82564e-16, 7.77673e-24, - 1.32481e-01, 5.34093e-09, 2.21471e-16, 9.43407e-24, - 1.58907e-01, 6.40629e-09, 2.65648e-16, 1.13159e-23, - 1.91565e-01, 7.72285e-09, 3.20241e-16, 1.36414e-23, - 2.30490e-01, 9.29212e-09, 3.85313e-16, 1.64133e-23, - 2.76795e-01, 1.11589e-08, 4.62722e-16, 1.97107e-23, - 3.33074e-01, 1.34277e-08, 5.56804e-16, 2.37184e-23, - 4.05325e-01, 1.63405e-08, 6.77586e-16, 2.88634e-23, - 5.08160e-01, 2.04863e-08, 8.49498e-16, 3.61864e-23, - 6.72472e-01, 2.71105e-08, 1.12418e-15, 4.78871e-23, - 9.48549e-01, 3.82404e-08, 1.58570e-15, 6.75467e-23, - 1.41787e+00, 5.71610e-08, 2.37028e-15, 1.00968e-22, - 2.19502e+00, 8.84912e-08, 3.66944e-15, 1.56308e-22, - 3.46719e+00, 1.39778e-07, 5.79615e-15, 2.46901e-22, - 5.76852e+00, 2.32556e-07, 9.64331e-15, 4.10780e-22, - 1.17194e+01, 4.72463e-07, 1.95915e-14, 8.34544e-22, - 3.16449e+01, 1.27575e-06, 5.29013e-14, 2.25345e-21, - 8.68296e+01, 3.50050e-06, 1.45154e-13, 6.18318e-21, - 1.92300e+02, 7.75250e-06, 3.21470e-13, 1.36938e-20, - 3.36231e+02, 1.35550e-05, 5.62081e-13, 2.39432e-20, - 5.05825e+02, 2.03921e-05, 8.45594e-13, 3.60201e-20, - 7.20624e+02, 2.90517e-05, 1.20468e-12, 5.13160e-20, - 9.77376e+02, 3.94025e-05, 1.63389e-12, 6.95995e-20, - 1.18646e+03, 4.78315e-05, 1.98341e-12, 8.44881e-20, - 1.23845e+03, 4.99275e-05, 2.07033e-12, 8.81904e-20, - 1.11188e+03, 4.48251e-05, 1.85875e-12, 7.91777e-20, - 8.76396e+02, 3.53316e-05, 1.46508e-12, 6.24086e-20, - 6.22207e+02, 2.50840e-05, 1.04015e-12, 4.43077e-20, - 4.07290e+02, 1.64197e-05, 6.80872e-13, 2.90033e-20, - 2.50573e+02, 1.01017e-05, 4.18886e-13, 1.78434e-20, - 1.47073e+02, 5.92921e-06, 2.45865e-13, 1.04732e-20, - 8.33122e+01, 3.35870e-06, 1.39274e-13, 5.93271e-21, - 4.59585e+01, 1.85280e-06, 7.68295e-14, 3.27273e-21 }; - - double F15_kpAl2O3[] = - { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07299e-26, - 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, - 2.84365e-03, 1.14641e-10, 4.75376e-18, 2.02498e-25, - 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, - 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, - 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, - 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, - 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, - 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45979e-24, - 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, - 4.71420e-02, 1.90051e-09, 7.88079e-17, 3.35701e-24, - 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, - 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, - 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11741e-24, - 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29670e-24, - 1.78786e-01, 7.20769e-09, 2.98879e-16, 1.27315e-23, - 4.36404e-01, 1.75935e-08, 7.29542e-16, 3.10766e-23, - 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, - 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, - 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, - 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, - 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, - 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48614e-20, - 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28883e-20, - 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, - 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, - 1.09978e+03, 4.43371e-05, 1.83851e-12, 7.83159e-20, - 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, - 5.38690e+02, 2.17171e-05, 9.00535e-13, 3.83604e-20, - 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, - 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, - 1.13787e+02, 4.58728e-06, 1.90220e-13, 8.10285e-21, - 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48919e-21, - 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, - 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpFeM [itab0] = F15_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = F15_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = F15_kpMgSiO3 [itab]; - my_rates->SN0_kpFe3O4 [itab0] = F15_kpFe3O4 [itab]; - my_rates->SN0_kpAC [itab0] = F15_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = F15_kpSiO2D [itab]; - my_rates->SN0_kpAl2O3 [itab0] = F15_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_F50.c b/src/clib/calc_rates_dust_F50.c deleted file mode 100644 index 0fb625a0..00000000 --- a/src/clib/calc_rates_dust_F50.c +++ /dev/null @@ -1,355 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_F50(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 2.79167e-01; - my_rates->SN0_XO [iSN] = 7.20575e-01; - my_rates->SN0_XMg[iSN] = 2.49794e-04; - my_rates->SN0_XAl[iSN] = 1.66468e-08; - my_rates->SN0_XSi[iSN] = 4.01099e-06; - my_rates->SN0_XS [iSN] = 0.00000e+00; - my_rates->SN0_XFe[iSN] = 4.15804e-06; - - my_rates->SN0_fC [iSN] = 2.79057e-01; - my_rates->SN0_fO [iSN] = 7.20575e-01; - my_rates->SN0_fMg[iSN] = 2.49793e-04; - my_rates->SN0_fAl[iSN] = 1.66468e-08; - my_rates->SN0_fSi[iSN] = 4.01058e-06; - my_rates->SN0_fS [iSN] = 0.00000e+00; - my_rates->SN0_fFe[iSN] = 4.15804e-06; - - my_rates->SN0_fFeM [iSN] = 2.33171e-24; - my_rates->SN0_fMg2SiO4 [iSN] = 2.62486e-10; - my_rates->SN0_fMgSiO3 [iSN] = 1.21446e-09; - my_rates->SN0_fFe3O4 [iSN] = 2.41799e-13; - my_rates->SN0_fAC [iSN] = 1.09849e-04; - my_rates->SN0_fSiO2D [iSN] = 3.41863e-11; - my_rates->SN0_fAl2O3 [iSN] = 2.53950e-17; - - itab0 = 3 * iSN; - my_rates->SN0_r0FeM [itab0 + 0] = 4.02891e-08; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.68491e-07; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.33003e-07; - my_rates->SN0_r0Fe3O4 [itab0 + 0] = 5.89806e-08; - my_rates->SN0_r0AC [itab0 + 0] = 6.81790e-07; - my_rates->SN0_r0SiO2D [itab0 + 0] = 9.81613e-08; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - - my_rates->SN0_r0FeM [itab0 + 1] = 1.67016e-15; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.02634e-14; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.84568e-14; - my_rates->SN0_r0Fe3O4 [itab0 + 1] = 3.51732e-15; - my_rates->SN0_r0AC [itab0 + 1] = 6.53175e-13; - my_rates->SN0_r0SiO2D [itab0 + 1] = 9.72845e-15; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67172e-15; - - my_rates->SN0_r0FeM [itab0 + 2] = 7.11339e-23; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 5.60369e-21; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.62630e-21; - my_rates->SN0_r0Fe3O4 [itab0 + 2] = 2.11807e-22; - my_rates->SN0_r0AC [itab0 + 2] = 7.65748e-19; - my_rates->SN0_r0SiO2D [itab0 + 2] = 9.68327e-22; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12107e-23; - - NTd = 35; - Nmom = 4; - - double F50_kpFeM[] = - { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, - 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, - 3.40288e-05, 1.37326e-12, 5.70184e-20, 2.43208e-27, - 4.92305e-05, 1.98674e-12, 8.24901e-20, 3.51856e-27, - 8.08507e-05, 3.26278e-12, 1.35471e-19, 5.77841e-27, - 1.25019e-04, 5.04514e-12, 2.09472e-19, 8.93477e-27, - 1.96584e-04, 7.93293e-12, 3.29363e-19, 1.40481e-26, - 3.14489e-04, 1.26902e-11, 5.26848e-19, 2.24703e-26, - 5.06846e-04, 2.04508e-11, 8.48987e-19, 3.62076e-26, - 8.07280e-04, 3.25711e-11, 1.35207e-18, 5.76597e-26, - 1.28667e-03, 5.19094e-11, 2.15469e-18, 9.18830e-26, - 2.05240e-03, 8.27959e-11, 3.43651e-18, 1.46534e-25, - 3.27023e-03, 1.31912e-10, 5.47463e-18, 2.33420e-25, - 5.23895e-03, 2.11300e-10, 8.76840e-18, 3.73817e-25, - 8.45019e-03, 3.40772e-10, 1.41393e-17, 6.02717e-25, - 1.37157e-02, 5.53037e-10, 2.29434e-17, 9.77885e-25, - 2.24099e-02, 9.03468e-10, 3.74764e-17, 1.59710e-24, - 3.70041e-02, 1.49164e-09, 6.18661e-17, 2.63618e-24, - 6.21584e-02, 2.50530e-09, 1.03896e-16, 4.42660e-24, - 1.07033e-01, 4.31351e-09, 1.78864e-16, 7.62000e-24, - 1.90089e-01, 7.66007e-09, 3.17606e-16, 1.35297e-23, - 3.49470e-01, 1.40818e-08, 5.83831e-16, 2.48691e-23, - 6.64947e-01, 2.67926e-08, 1.11077e-15, 4.73128e-23, - 1.30413e+00, 5.25455e-08, 2.17837e-15, 9.27841e-23, - 2.61640e+00, 1.05417e-07, 4.37015e-15, 1.86136e-22, - 5.31790e+00, 2.14259e-07, 8.88223e-15, 3.78313e-22, - 1.08366e+01, 4.36604e-07, 1.80995e-14, 7.70889e-22, - 2.19132e+01, 8.82874e-07, 3.65995e-14, 1.55883e-21, - 4.35354e+01, 1.75402e-06, 7.27125e-14, 3.09693e-21, - 8.42362e+01, 3.39383e-06, 1.40690e-13, 5.99219e-21, - 1.57704e+02, 6.35380e-06, 2.63395e-13, 1.12183e-20, - 2.84822e+02, 1.14753e-05, 4.75704e-13, 2.02608e-20, - 4.96653e+02, 2.00098e-05, 8.29500e-13, 3.53294e-20, - 8.39966e+02, 3.38417e-05, 1.40289e-12, 5.97510e-20, - 1.38932e+03, 5.59749e-05, 2.32042e-12, 9.88295e-20 }; - - double F50_kpMg2SiO4[] = - { 1.05240e-01, 1.77320e-08, 3.18492e-15, 5.89732e-22, - 1.32588e-01, 2.23399e-08, 4.01256e-15, 7.42980e-22, - 1.67016e-01, 2.81408e-08, 5.05449e-15, 9.35908e-22, - 2.10360e-01, 3.54438e-08, 6.36620e-15, 1.17879e-21, - 2.71887e-01, 4.58106e-08, 8.22824e-15, 1.52357e-21, - 3.55694e-01, 5.99313e-08, 1.07645e-14, 1.99320e-21, - 4.84932e-01, 8.17069e-08, 1.46757e-14, 2.71741e-21, - 6.99767e-01, 1.17905e-07, 2.11774e-14, 3.92128e-21, - 1.05860e+00, 1.78364e-07, 3.20367e-14, 5.93204e-21, - 1.62902e+00, 2.74475e-07, 4.92997e-14, 9.12851e-21, - 2.54260e+00, 4.28406e-07, 7.69478e-14, 1.42479e-20, - 3.96488e+00, 6.68047e-07, 1.19991e-13, 2.22179e-20, - 6.10630e+00, 1.02886e-06, 1.84797e-13, 3.42178e-20, - 9.28766e+00, 1.56489e-06, 2.81076e-13, 5.20451e-20, - 1.39265e+01, 2.34649e-06, 4.21463e-13, 7.80396e-20, - 2.05382e+01, 3.46051e-06, 6.21558e-13, 1.15090e-19, - 3.00649e+01, 5.06568e-06, 9.09868e-13, 1.68475e-19, - 4.55102e+01, 7.66807e-06, 1.37729e-12, 2.55025e-19, - 7.47839e+01, 1.26004e-05, 2.26322e-12, 4.19065e-19, - 1.29621e+02, 2.18400e-05, 3.92277e-12, 7.26354e-19, - 2.14820e+02, 3.61953e-05, 6.50119e-12, 1.20378e-18, - 3.20002e+02, 5.39175e-05, 9.68435e-12, 1.79319e-18, - 4.29768e+02, 7.24122e-05, 1.30063e-11, 2.40829e-18, - 5.30829e+02, 8.94401e-05, 1.60647e-11, 2.97460e-18, - 5.99696e+02, 1.01044e-04, 1.81489e-11, 3.36051e-18, - 6.06539e+02, 1.02197e-04, 1.83560e-11, 3.39886e-18, - 5.43264e+02, 9.15353e-05, 1.64410e-11, 3.04428e-18, - 4.33547e+02, 7.30489e-05, 1.31206e-11, 2.42946e-18, - 3.13324e+02, 5.27923e-05, 9.48225e-12, 1.75577e-18, - 2.09008e+02, 3.52161e-05, 6.32532e-12, 1.17122e-18, - 1.31150e+02, 2.20976e-05, 3.96905e-12, 7.34924e-19, - 7.90692e+01, 1.33225e-05, 2.39291e-12, 4.43080e-19, - 4.73403e+01, 7.97645e-06, 1.43269e-12, 2.65282e-19, - 2.96433e+01, 4.99469e-06, 8.97122e-13, 1.66115e-19, - 2.04754e+01, 3.45001e-06, 6.19680e-13, 1.14743e-19 }; - - double F50_kpMgSiO3[] = - { 2.19890e-02, 2.92460e-09, 4.05846e-16, 5.77498e-23, - 3.90612e-02, 5.19526e-09, 7.20944e-16, 1.02587e-22, - 6.05539e-02, 8.05385e-09, 1.11763e-15, 1.59033e-22, - 8.76116e-02, 1.16526e-08, 1.61703e-15, 2.30095e-22, - 1.43288e-01, 1.90577e-08, 2.64462e-15, 3.76317e-22, - 2.19266e-01, 2.91631e-08, 4.04694e-15, 5.75860e-22, - 3.36256e-01, 4.47230e-08, 6.20619e-15, 8.83109e-22, - 5.14336e-01, 6.84082e-08, 9.49297e-15, 1.35080e-21, - 7.97216e-01, 1.06032e-07, 1.47140e-14, 2.09373e-21, - 1.25414e+00, 1.66804e-07, 2.31474e-14, 3.29375e-21, - 2.03450e+00, 2.70594e-07, 3.75503e-14, 5.34322e-21, - 3.34648e+00, 4.45091e-07, 6.17651e-14, 8.78886e-21, - 5.45893e+00, 7.26054e-07, 1.00754e-13, 1.43368e-20, - 8.82117e+00, 1.17324e-06, 1.62810e-13, 2.31671e-20, - 1.41825e+01, 1.88631e-06, 2.61763e-13, 3.72475e-20, - 2.28419e+01, 3.03804e-06, 4.21588e-13, 5.99898e-20, - 3.71178e+01, 4.93677e-06, 6.85074e-13, 9.74826e-20, - 6.14273e+01, 8.17002e-06, 1.13375e-12, 1.61327e-19, - 1.03847e+02, 1.38119e-05, 1.91667e-12, 2.72733e-19, - 1.75507e+02, 2.33429e-05, 3.23928e-12, 4.60933e-19, - 2.82060e+02, 3.75148e-05, 5.20591e-12, 7.40775e-19, - 4.14519e+02, 5.51322e-05, 7.65067e-12, 1.08865e-18, - 5.59962e+02, 7.44767e-05, 1.03351e-11, 1.47063e-18, - 7.11026e+02, 9.45685e-05, 1.31232e-11, 1.86737e-18, - 8.40809e+02, 1.11830e-04, 1.55186e-11, 2.20822e-18, - 8.95315e+02, 1.19080e-04, 1.65246e-11, 2.35137e-18, - 8.40416e+02, 1.11778e-04, 1.55114e-11, 2.20719e-18, - 6.96694e+02, 9.26624e-05, 1.28587e-11, 1.82973e-18, - 5.18204e+02, 6.89226e-05, 9.56436e-12, 1.36096e-18, - 3.52865e+02, 4.69321e-05, 6.51275e-12, 9.26731e-19, - 2.24211e+02, 2.98208e-05, 4.13822e-12, 5.88848e-19, - 1.35138e+02, 1.79738e-05, 2.49421e-12, 3.54913e-19, - 7.83122e+01, 1.04158e-05, 1.44539e-12, 2.05672e-19, - 4.41556e+01, 5.87282e-06, 8.14969e-13, 1.15966e-19, - 2.45896e+01, 3.27050e-06, 4.53847e-13, 6.45802e-20 }; - - double F50_kpFe3O4[] = - { 1.47700e-02, 8.71144e-10, 5.19508e-17, 3.12839e-24, - 2.47694e-02, 1.46092e-09, 8.71220e-17, 5.24635e-24, - 3.73580e-02, 2.20340e-09, 1.31400e-16, 7.91270e-24, - 5.32060e-02, 3.13813e-09, 1.87143e-16, 1.12694e-23, - 8.50036e-02, 5.01357e-09, 2.98985e-16, 1.80044e-23, - 1.29213e-01, 7.62106e-09, 4.54483e-16, 2.73683e-23, - 2.00170e-01, 1.18061e-08, 7.04061e-16, 4.23974e-23, - 3.15560e-01, 1.86119e-08, 1.10993e-15, 6.68379e-23, - 5.01384e-01, 2.95719e-08, 1.76353e-15, 1.06197e-22, - 7.88907e-01, 4.65303e-08, 2.77484e-15, 1.67096e-22, - 1.24250e+00, 7.32834e-08, 4.37027e-15, 2.63171e-22, - 1.95225e+00, 1.15145e-07, 6.86667e-15, 4.13500e-22, - 3.04002e+00, 1.79302e-07, 1.06927e-14, 6.43899e-22, - 4.68918e+00, 2.76571e-07, 1.64933e-14, 9.93203e-22, - 7.12599e+00, 4.20295e-07, 2.50644e-14, 1.50934e-21, - 1.05834e+01, 6.24215e-07, 3.72252e-14, 2.24164e-21, - 1.52356e+01, 8.98605e-07, 5.35885e-14, 3.22701e-21, - 2.13345e+01, 1.25832e-06, 7.50404e-14, 4.51881e-21, - 2.98061e+01, 1.75798e-06, 1.04837e-13, 6.31314e-21, - 4.27642e+01, 2.52226e-06, 1.50415e-13, 9.05777e-21, - 6.30370e+01, 3.71796e-06, 2.21721e-13, 1.33517e-20, - 9.29361e+01, 5.48143e-06, 3.26886e-13, 1.96845e-20, - 1.32987e+02, 7.84365e-06, 4.67758e-13, 2.81676e-20, - 1.82150e+02, 1.07433e-05, 6.40681e-13, 3.85808e-20, - 2.40388e+02, 1.41782e-05, 8.45520e-13, 5.09158e-20, - 3.12065e+02, 1.84058e-05, 1.09763e-12, 6.60977e-20, - 4.08414e+02, 2.40885e-05, 1.43652e-12, 8.65051e-20, - 5.49591e+02, 3.24152e-05, 1.93309e-12, 1.16407e-19, - 7.67451e+02, 4.52647e-05, 2.69937e-12, 1.62552e-19, - 1.10725e+03, 6.53066e-05, 3.89457e-12, 2.34525e-19, - 1.62060e+03, 9.55840e-05, 5.70017e-12, 3.43255e-19, - 2.33999e+03, 1.38014e-04, 8.23049e-12, 4.95627e-19, - 3.24369e+03, 1.91315e-04, 1.14091e-11, 6.87037e-19, - 4.25718e+03, 2.51091e-04, 1.49739e-11, 9.01702e-19, - 5.34014e+03, 3.14965e-04, 1.87830e-11, 1.13108e-18 }; - - double F50_kpAC[] = - { 3.27960e-01, 2.23600e-07, 2.14215e-13, 2.51135e-19, - 4.38752e-01, 2.99136e-07, 2.86582e-13, 3.35973e-19, - 5.78230e-01, 3.94231e-07, 3.77685e-13, 4.42778e-19, - 7.53823e-01, 5.13949e-07, 4.92378e-13, 5.77238e-19, - 1.04013e+00, 7.09149e-07, 6.79388e-13, 7.96479e-19, - 1.41735e+00, 9.66336e-07, 9.25781e-13, 1.08534e-18, - 1.95292e+00, 1.33148e-06, 1.27560e-12, 1.49545e-18, - 2.71530e+00, 1.85127e-06, 1.77357e-12, 2.07925e-18, - 3.79675e+00, 2.58859e-06, 2.47995e-12, 2.90737e-18, - 5.29742e+00, 3.61173e-06, 3.46016e-12, 4.05652e-18, - 7.37832e+00, 5.03048e-06, 4.81937e-12, 5.65000e-18, - 1.02167e+01, 6.96570e-06, 6.67339e-12, 7.82359e-18, - 1.40420e+01, 9.57377e-06, 9.17203e-12, 1.07529e-17, - 1.92020e+01, 1.30918e-05, 1.25425e-11, 1.47044e-17, - 2.61614e+01, 1.78368e-05, 1.70885e-11, 2.00340e-17, - 3.55303e+01, 2.42246e-05, 2.32084e-11, 2.72089e-17, - 4.81604e+01, 3.28360e-05, 3.14588e-11, 3.68819e-17, - 6.53156e+01, 4.45330e-05, 4.26657e-11, 5.00213e-17, - 8.87641e+01, 6.05213e-05, 5.79846e-11, 6.79824e-17, - 1.20700e+02, 8.22973e-05, 7.88495e-11, 9.24471e-17, - 1.63611e+02, 1.11558e-04, 1.06888e-10, 1.25326e-16, - 2.20556e+02, 1.50393e-04, 1.44104e-10, 1.68969e-16, - 2.96069e+02, 2.01894e-04, 1.93464e-10, 2.26864e-16, - 3.96959e+02, 2.70713e-04, 2.59434e-10, 3.04254e-16, - 5.31398e+02, 3.62437e-04, 3.47381e-10, 4.07456e-16, - 7.06744e+02, 4.82105e-04, 4.62166e-10, 5.42204e-16, - 9.30503e+02, 6.34887e-04, 6.08797e-10, 7.14450e-16, - 1.21574e+03, 8.29802e-04, 7.96038e-10, 9.34622e-16, - 1.58603e+03, 1.08311e-03, 1.03970e-09, 1.22157e-15, - 2.07753e+03, 1.41988e-03, 1.36429e-09, 1.60466e-15, - 2.74067e+03, 1.87531e-03, 1.80443e-09, 2.12568e-15, - 3.64502e+03, 2.49832e-03, 2.40876e-09, 2.84400e-15, - 4.89065e+03, 3.35972e-03, 3.24810e-09, 3.84654e-15, - 6.62881e+03, 4.56615e-03, 4.42856e-09, 5.26292e-15, - 9.09708e+03, 6.28233e-03, 6.11057e-09, 7.28448e-15 }; - - double F50_kpSiO2D[] = - { 7.60360e-02, 7.46380e-09, 7.39712e-16, 7.36277e-23, - 9.07207e-02, 8.90526e-09, 8.82572e-16, 8.78473e-23, - 1.09208e-01, 1.07200e-08, 1.06242e-15, 1.05749e-22, - 1.32481e-01, 1.30045e-08, 1.28884e-15, 1.28285e-22, - 1.58907e-01, 1.55986e-08, 1.54592e-15, 1.53874e-22, - 1.91565e-01, 1.88042e-08, 1.86363e-15, 1.85497e-22, - 2.30490e-01, 2.26252e-08, 2.24231e-15, 2.23190e-22, - 2.76795e-01, 2.71706e-08, 2.69279e-15, 2.68028e-22, - 3.33074e-01, 3.26950e-08, 3.24029e-15, 3.22524e-22, - 4.05325e-01, 3.97872e-08, 3.94318e-15, 3.92487e-22, - 5.08160e-01, 4.98817e-08, 4.94361e-15, 4.92065e-22, - 6.72472e-01, 6.60108e-08, 6.54211e-15, 6.51173e-22, - 9.48549e-01, 9.31109e-08, 9.22792e-15, 9.18506e-22, - 1.41787e+00, 1.39180e-07, 1.37937e-14, 1.37297e-21, - 2.19502e+00, 2.15466e-07, 2.13541e-14, 2.12549e-21, - 3.46719e+00, 3.40344e-07, 3.37304e-14, 3.35738e-21, - 5.76852e+00, 5.66246e-07, 5.61188e-14, 5.58582e-21, - 1.17194e+01, 1.15039e-06, 1.14012e-13, 1.13482e-20, - 3.16449e+01, 3.10631e-06, 3.07856e-13, 3.06426e-20, - 8.68296e+01, 8.52331e-06, 8.44717e-13, 8.40795e-20, - 1.92300e+02, 1.88764e-05, 1.87078e-12, 1.86209e-19, - 3.36231e+02, 3.30049e-05, 3.27100e-12, 3.25581e-19, - 5.05825e+02, 4.96525e-05, 4.92089e-12, 4.89804e-19, - 7.20624e+02, 7.07374e-05, 7.01055e-12, 6.97800e-19, - 9.77376e+02, 9.59406e-05, 9.50836e-12, 9.46420e-19, - 1.18646e+03, 1.16464e-04, 1.15424e-11, 1.14888e-18, - 1.23845e+03, 1.21568e-04, 1.20482e-11, 1.19922e-18, - 1.11188e+03, 1.09144e-04, 1.08169e-11, 1.07667e-18, - 8.76396e+02, 8.60282e-05, 8.52597e-12, 8.48638e-19, - 6.22207e+02, 6.10766e-05, 6.05311e-12, 6.02500e-19, - 4.07290e+02, 3.99801e-05, 3.96230e-12, 3.94390e-19, - 2.50573e+02, 2.45966e-05, 2.43769e-12, 2.42636e-19, - 1.47073e+02, 1.44369e-05, 1.43080e-12, 1.42415e-19, - 8.33122e+01, 8.17804e-06, 8.10499e-13, 8.06735e-20, - 4.59586e+01, 4.51135e-06, 4.47106e-13, 4.45029e-20 }; - - double F50_kpAl2O3[] = - { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07300e-26, - 1.81240e-03, 7.30662e-11, 3.02982e-18, 1.29062e-25, - 2.84365e-03, 1.14641e-10, 4.75377e-18, 2.02498e-25, - 4.14191e-03, 1.66980e-10, 6.92410e-18, 2.94948e-25, - 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11486e-25, - 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07270e-25, - 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, - 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84776e-24, - 3.45425e-02, 1.39257e-09, 5.77453e-17, 2.45980e-24, - 4.22006e-02, 1.70130e-09, 7.05475e-17, 3.00514e-24, - 4.71420e-02, 1.90051e-09, 7.88080e-17, 3.35701e-24, - 4.91934e-02, 1.98321e-09, 8.22374e-17, 3.50310e-24, - 5.05162e-02, 2.03654e-09, 8.44487e-17, 3.59729e-24, - 5.78201e-02, 2.33100e-09, 9.66588e-17, 4.11741e-24, - 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29671e-24, - 1.78786e-01, 7.20770e-09, 2.98880e-16, 1.27315e-23, - 4.36404e-01, 1.75935e-08, 7.29543e-16, 3.10766e-23, - 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, - 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05873e-22, - 3.92751e+01, 1.58336e-06, 6.56568e-14, 2.79681e-21, - 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, - 3.83709e+02, 1.54691e-05, 6.41452e-13, 2.73242e-20, - 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48615e-20, - 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28885e-20, - 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79620e-20, - 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47600e-20, - 1.09978e+03, 4.43372e-05, 1.83852e-12, 7.83160e-20, - 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73701e-20, - 5.38690e+02, 2.17171e-05, 9.00536e-13, 3.83605e-20, - 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39509e-20, - 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, - 1.13787e+02, 4.58729e-06, 1.90220e-13, 8.10286e-21, - 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48920e-21, - 3.41529e+01, 1.37686e-06, 5.70940e-14, 2.43205e-21, - 1.81893e+01, 7.33294e-07, 3.04073e-14, 1.29527e-21 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpFeM [itab0] = F50_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = F50_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = F50_kpMgSiO3 [itab]; - my_rates->SN0_kpFe3O4 [itab0] = F50_kpFe3O4 [itab]; - my_rates->SN0_kpAC [itab0] = F50_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = F50_kpSiO2D [itab]; - my_rates->SN0_kpAl2O3 [itab0] = F50_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_F80.c b/src/clib/calc_rates_dust_F80.c deleted file mode 100644 index 15bf9f46..00000000 --- a/src/clib/calc_rates_dust_F80.c +++ /dev/null @@ -1,355 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_F80(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 2.52563e-01; - my_rates->SN0_XO [iSN] = 7.46061e-01; - my_rates->SN0_XMg[iSN] = 1.36917e-03; - my_rates->SN0_XAl[iSN] = 1.55602e-08; - my_rates->SN0_XSi[iSN] = 3.63906e-06; - my_rates->SN0_XS [iSN] = 0.00000e+00; - my_rates->SN0_XFe[iSN] = 2.43915e-06; - - my_rates->SN0_fC [iSN] = 2.43883e-01; - my_rates->SN0_fO [iSN] = 7.46061e-01; - my_rates->SN0_fMg[iSN] = 1.36917e-03; - my_rates->SN0_fAl[iSN] = 1.55602e-08; - my_rates->SN0_fSi[iSN] = 3.63906e-06; - my_rates->SN0_fS [iSN] = 0.00000e+00; - my_rates->SN0_fFe[iSN] = 2.43915e-06; - - my_rates->SN0_fFeM [iSN] = 3.87590e-26; - my_rates->SN0_fMg2SiO4 [iSN] = 2.36180e-13; - my_rates->SN0_fMgSiO3 [iSN] = 2.48190e-12; - my_rates->SN0_fFe3O4 [iSN] = 3.01120e-15; - my_rates->SN0_fAC [iSN] = 8.68025e-03; - my_rates->SN0_fSiO2D [iSN] = 3.70132e-14; - my_rates->SN0_fAl2O3 [iSN] = 3.77811e-18; - - itab0 = 3 * iSN; - my_rates->SN0_r0FeM [itab0 + 0] = 4.02891e-08; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 5.88698e-08; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 5.87709e-08; - my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03342e-08; - my_rates->SN0_r0AC [itab0 + 0] = 4.22607e-06; - my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03439e-08; - my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; - - my_rates->SN0_r0FeM [itab0 + 1] = 1.67016e-15; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.50624e-15; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 3.49547e-15; - my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67365e-15; - my_rates->SN0_r0AC [itab0 + 1] = 2.30435e-11; - my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67461e-15; - my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; - - my_rates->SN0_r0FeM [itab0 + 2] = 7.11339e-23; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 2.10950e-22; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.10029e-22; - my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13577e-23; - my_rates->SN0_r0AC [itab0 + 2] = 1.46801e-16; - my_rates->SN0_r0SiO2D [itab0 + 2] = 7.14309e-23; - my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; - - NTd = 35; - Nmom = 4; - - double F80_kpFeM[] = - { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, - 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, - 3.40288e-05, 1.37326e-12, 5.70184e-20, 2.43208e-27, - 4.92305e-05, 1.98674e-12, 8.24901e-20, 3.51856e-27, - 8.08507e-05, 3.26278e-12, 1.35471e-19, 5.77841e-27, - 1.25019e-04, 5.04514e-12, 2.09472e-19, 8.93477e-27, - 1.96584e-04, 7.93293e-12, 3.29363e-19, 1.40481e-26, - 3.14489e-04, 1.26902e-11, 5.26848e-19, 2.24703e-26, - 5.06846e-04, 2.04508e-11, 8.48987e-19, 3.62076e-26, - 8.07280e-04, 3.25711e-11, 1.35207e-18, 5.76597e-26, - 1.28667e-03, 5.19094e-11, 2.15469e-18, 9.18830e-26, - 2.05240e-03, 8.27959e-11, 3.43651e-18, 1.46534e-25, - 3.27023e-03, 1.31912e-10, 5.47463e-18, 2.33420e-25, - 5.23895e-03, 2.11300e-10, 8.76840e-18, 3.73817e-25, - 8.45019e-03, 3.40772e-10, 1.41393e-17, 6.02717e-25, - 1.37157e-02, 5.53037e-10, 2.29434e-17, 9.77885e-25, - 2.24099e-02, 9.03468e-10, 3.74764e-17, 1.59710e-24, - 3.70041e-02, 1.49164e-09, 6.18661e-17, 2.63618e-24, - 6.21584e-02, 2.50530e-09, 1.03896e-16, 4.42660e-24, - 1.07033e-01, 4.31351e-09, 1.78864e-16, 7.62000e-24, - 1.90089e-01, 7.66007e-09, 3.17606e-16, 1.35297e-23, - 3.49470e-01, 1.40818e-08, 5.83831e-16, 2.48691e-23, - 6.64947e-01, 2.67926e-08, 1.11077e-15, 4.73128e-23, - 1.30413e+00, 5.25455e-08, 2.17837e-15, 9.27841e-23, - 2.61640e+00, 1.05417e-07, 4.37015e-15, 1.86136e-22, - 5.31790e+00, 2.14259e-07, 8.88223e-15, 3.78313e-22, - 1.08366e+01, 4.36604e-07, 1.80995e-14, 7.70889e-22, - 2.19132e+01, 8.82874e-07, 3.65995e-14, 1.55883e-21, - 4.35354e+01, 1.75402e-06, 7.27125e-14, 3.09693e-21, - 8.42362e+01, 3.39383e-06, 1.40690e-13, 5.99219e-21, - 1.57704e+02, 6.35380e-06, 2.63395e-13, 1.12183e-20, - 2.84822e+02, 1.14753e-05, 4.75704e-13, 2.02608e-20, - 4.96653e+02, 2.00098e-05, 8.29500e-13, 3.53294e-20, - 8.39966e+02, 3.38417e-05, 1.40289e-12, 5.97510e-20, - 1.38932e+03, 5.59749e-05, 2.32042e-12, 9.88295e-20 }; - - double F80_kpMg2SiO4[] = - { 1.05240e-01, 6.19546e-09, 3.68996e-16, 2.22004e-23, - 1.32588e-01, 7.80541e-09, 4.64884e-16, 2.79694e-23, - 1.67016e-01, 9.83223e-09, 5.85599e-16, 3.52321e-23, - 2.10360e-01, 1.23838e-08, 7.37570e-16, 4.43753e-23, - 2.71887e-01, 1.60059e-08, 9.53300e-16, 5.73545e-23, - 3.55694e-01, 2.09396e-08, 1.24715e-15, 7.50336e-23, - 4.84932e-01, 2.85479e-08, 1.70029e-15, 1.02296e-22, - 6.99767e-01, 4.11952e-08, 2.45355e-15, 1.47616e-22, - 1.05860e+00, 6.23193e-08, 3.71169e-15, 2.23311e-22, - 1.62902e+00, 9.59000e-08, 5.71172e-15, 3.43641e-22, - 2.54260e+00, 1.49682e-07, 8.91495e-15, 5.36361e-22, - 3.96488e+00, 2.33412e-07, 1.39018e-14, 8.36390e-22, - 6.10630e+00, 3.59476e-07, 2.14101e-14, 1.28812e-21, - 9.28766e+00, 5.46763e-07, 3.25647e-14, 1.95923e-21, - 1.39265e+01, 8.19849e-07, 4.88295e-14, 2.93779e-21, - 2.05382e+01, 1.20908e-06, 7.20119e-14, 4.33254e-21, - 3.00649e+01, 1.76992e-06, 1.05415e-13, 6.34219e-21, - 4.55102e+01, 2.67918e-06, 1.59569e-13, 9.60036e-21, - 7.47839e+01, 4.40251e-06, 2.62210e-13, 1.57756e-20, - 1.29621e+02, 7.63075e-06, 4.54481e-13, 2.73435e-20, - 2.14820e+02, 1.26464e-05, 7.53210e-13, 4.53162e-20, - 3.20002e+02, 1.88384e-05, 1.12200e-12, 6.75043e-20, - 4.29768e+02, 2.53004e-05, 1.50687e-12, 9.06596e-20, - 5.30827e+02, 3.12497e-05, 1.86120e-12, 1.11978e-19, - 5.99694e+02, 3.53039e-05, 2.10267e-12, 1.26505e-19, - 6.06537e+02, 3.57067e-05, 2.12666e-12, 1.27949e-19, - 5.43262e+02, 3.19817e-05, 1.90480e-12, 1.14601e-19, - 4.33545e+02, 2.55227e-05, 1.52011e-12, 9.14563e-20, - 3.13324e+02, 1.84453e-05, 1.09859e-12, 6.60956e-20, - 2.09006e+02, 1.23041e-05, 7.32824e-13, 4.40898e-20, - 1.31150e+02, 7.72078e-06, 4.59843e-13, 2.76661e-20, - 7.90683e+01, 4.65474e-06, 2.77232e-13, 1.66794e-20, - 4.73389e+01, 2.78683e-06, 1.65981e-13, 9.98614e-21, - 2.96409e+01, 1.74496e-06, 1.03928e-13, 6.25275e-21, - 2.04709e+01, 1.20512e-06, 7.17759e-14, 4.31834e-21 }; - - double F80_kpMgSiO3[] = - { 2.19890e-02, 1.29231e-09, 7.68620e-17, 4.61833e-24, - 3.90612e-02, 2.29567e-09, 1.36538e-16, 8.20401e-24, - 6.05539e-02, 3.55881e-09, 2.11665e-16, 1.27181e-23, - 8.76116e-02, 5.14902e-09, 3.06244e-16, 1.84010e-23, - 1.43288e-01, 8.42115e-09, 5.00858e-16, 3.00946e-23, - 2.19266e-01, 1.28865e-08, 7.66440e-16, 4.60523e-23, - 3.36256e-01, 1.97621e-08, 1.17537e-15, 7.06235e-23, - 5.14336e-01, 3.02280e-08, 1.79785e-15, 1.08026e-22, - 7.97216e-01, 4.68532e-08, 2.78665e-15, 1.67439e-22, - 1.25414e+00, 7.37070e-08, 4.38381e-15, 2.63406e-22, - 2.03450e+00, 1.19569e-07, 7.11154e-15, 4.27305e-22, - 3.34648e+00, 1.96676e-07, 1.16975e-14, 7.02858e-22, - 5.45893e+00, 3.20827e-07, 1.90816e-14, 1.14654e-21, - 8.82117e+00, 5.18428e-07, 3.08342e-14, 1.85270e-21, - 1.41825e+01, 8.33519e-07, 4.95746e-14, 2.97874e-21, - 2.28419e+01, 1.34244e-06, 7.98433e-14, 4.79747e-21, - 3.71178e+01, 2.18145e-06, 1.29744e-13, 7.79582e-21, - 6.14272e+01, 3.61014e-06, 2.14717e-13, 1.29015e-20, - 1.03847e+02, 6.10317e-06, 3.62993e-13, 2.18108e-20, - 1.75507e+02, 1.03147e-05, 6.13479e-13, 3.68615e-20, - 2.82060e+02, 1.65769e-05, 9.85934e-13, 5.92409e-20, - 4.14519e+02, 2.43617e-05, 1.44894e-12, 8.70611e-20, - 5.59961e+02, 3.29094e-05, 1.95733e-12, 1.17608e-19, - 7.11024e+02, 4.17876e-05, 2.48537e-12, 1.49336e-19, - 8.40806e+02, 4.94150e-05, 2.93902e-12, 1.76594e-19, - 8.95312e+02, 5.26183e-05, 3.12954e-12, 1.88042e-19, - 8.40415e+02, 4.93920e-05, 2.93765e-12, 1.76512e-19, - 6.96693e+02, 4.09453e-05, 2.43527e-12, 1.46326e-19, - 5.18202e+02, 3.04552e-05, 1.81136e-12, 1.08838e-19, - 3.52864e+02, 2.07382e-05, 1.23343e-12, 7.41118e-20, - 2.24210e+02, 1.31770e-05, 7.83720e-13, 4.70907e-20, - 1.35138e+02, 7.94218e-06, 4.72371e-13, 2.83829e-20, - 7.83119e+01, 4.60247e-06, 2.73737e-13, 1.64478e-20, - 4.41553e+01, 2.59505e-06, 1.54344e-13, 9.27391e-21, - 2.45888e+01, 1.44511e-06, 8.59497e-14, 5.16438e-21 }; - - double F80_kpFe3O4[] = - { 1.47700e-02, 5.95736e-10, 2.47198e-17, 1.05395e-24, - 2.47694e-02, 9.99055e-10, 4.14553e-17, 1.76749e-24, - 3.73580e-02, 1.50680e-09, 6.25240e-17, 2.66578e-24, - 5.32060e-02, 2.14602e-09, 8.90481e-17, 3.79666e-24, - 8.50036e-02, 3.42855e-09, 1.42266e-16, 6.06566e-24, - 1.29213e-01, 5.21170e-09, 2.16257e-16, 9.22034e-24, - 2.00170e-01, 8.07368e-09, 3.35013e-16, 1.42836e-23, - 3.15560e-01, 1.27279e-08, 5.28136e-16, 2.25176e-23, - 5.01384e-01, 2.02229e-08, 8.39139e-16, 3.57776e-23, - 7.88907e-01, 3.18199e-08, 1.32035e-15, 5.62946e-23, - 1.24250e+00, 5.01152e-08, 2.07951e-15, 8.86619e-23, - 1.95225e+00, 7.87422e-08, 3.26737e-15, 1.39308e-22, - 3.04002e+00, 1.22617e-07, 5.08792e-15, 2.16929e-22, - 4.68918e+00, 1.89134e-07, 7.84803e-15, 3.34609e-22, - 7.12599e+00, 2.87421e-07, 1.19264e-14, 5.08494e-22, - 1.05834e+01, 4.26872e-07, 1.77129e-14, 7.55206e-22, - 1.52356e+01, 6.14515e-07, 2.54990e-14, 1.08718e-21, - 2.13345e+01, 8.60511e-07, 3.57065e-14, 1.52238e-21, - 2.98061e+01, 1.20220e-06, 4.98848e-14, 2.12689e-21, - 4.27642e+01, 1.72486e-06, 7.15721e-14, 3.05155e-21, - 6.30370e+01, 2.54254e-06, 1.05502e-13, 4.49817e-21, - 9.29361e+01, 3.74850e-06, 1.55542e-13, 6.63170e-21, - 1.32987e+02, 5.36392e-06, 2.22573e-13, 9.48964e-21, - 1.82150e+02, 7.34689e-06, 3.04855e-13, 1.29978e-20, - 2.40388e+02, 9.69583e-06, 4.02324e-13, 1.71535e-20, - 3.12065e+02, 1.25869e-05, 5.22286e-13, 2.22682e-20, - 4.08414e+02, 1.64730e-05, 6.83540e-13, 2.91435e-20, - 5.49591e+02, 2.21673e-05, 9.19821e-13, 3.92175e-20, - 7.67451e+02, 3.09545e-05, 1.28444e-12, 5.47635e-20, - 1.10725e+03, 4.46602e-05, 1.85315e-12, 7.90111e-20, - 1.62060e+03, 6.53655e-05, 2.71231e-12, 1.15642e-19, - 2.33999e+03, 9.43815e-05, 3.91631e-12, 1.66976e-19, - 3.24367e+03, 1.30831e-04, 5.42876e-12, 2.31461e-19, - 4.25716e+03, 1.71709e-04, 7.12499e-12, 3.03781e-19, - 5.34010e+03, 2.15389e-04, 8.93744e-12, 3.81058e-19 }; - - double F80_kpAC[] = - { 3.27960e-01, 1.38598e-06, 7.55735e-12, 4.81450e-17, - 4.38752e-01, 1.85420e-06, 1.01104e-11, 6.44096e-17, - 5.78230e-01, 2.44365e-06, 1.33245e-11, 8.48855e-17, - 7.53823e-01, 3.18572e-06, 1.73708e-11, 1.10663e-16, - 1.04016e+00, 4.39581e-06, 2.39692e-11, 1.52700e-16, - 1.41740e+00, 5.99012e-06, 3.26627e-11, 2.08084e-16, - 1.95298e+00, 8.25351e-06, 4.50044e-11, 2.86710e-16, - 2.71536e+00, 1.14754e-05, 6.25729e-11, 3.98636e-16, - 3.79688e+00, 1.60461e-05, 8.74963e-11, 5.57421e-16, - 5.29770e+00, 2.23889e-05, 1.22083e-10, 7.77774e-16, - 7.37879e+00, 3.11841e-05, 1.70043e-10, 1.08333e-15, - 1.02177e+01, 4.31826e-05, 2.35472e-10, 1.50021e-15, - 1.40437e+01, 5.93525e-05, 3.23651e-10, 2.06204e-15, - 1.92054e+01, 8.11692e-05, 4.42628e-10, 2.82017e-15, - 2.61678e+01, 1.10598e-04, 6.03124e-10, 3.84293e-15, - 3.55420e+01, 1.50223e-04, 8.19247e-10, 5.22035e-15, - 4.81826e+01, 2.03661e-04, 1.11074e-09, 7.07845e-15, - 6.53571e+01, 2.76274e-04, 1.50689e-09, 9.60430e-15, - 8.88432e+01, 3.75591e-04, 2.04885e-09, 1.30610e-14, - 1.20848e+02, 5.10965e-04, 2.78778e-09, 1.77762e-14, - 1.63896e+02, 6.93122e-04, 3.78255e-09, 2.41285e-14, - 2.21094e+02, 9.35280e-04, 5.10587e-09, 3.25877e-14, - 2.97091e+02, 1.25728e-03, 6.86710e-09, 4.38623e-14, - 3.98900e+02, 1.68904e-03, 9.23101e-09, 5.90159e-14, - 5.35045e+02, 2.26701e-03, 1.23979e-08, 7.93362e-14, - 7.13531e+02, 3.02568e-03, 1.65576e-08, 1.06036e-13, - 9.43152e+02, 4.00348e-03, 2.19225e-08, 1.40472e-13, - 1.23958e+03, 5.26932e-03, 2.88749e-08, 1.85093e-13, - 1.63174e+03, 6.95105e-03, 3.81274e-08, 2.44493e-13, - 2.16646e+03, 9.25803e-03, 5.08543e-08, 3.26274e-13, - 2.91544e+03, 1.25164e-02, 6.89019e-08, 4.42468e-13, - 3.98965e+03, 1.72412e-02, 9.52155e-08, 6.12399e-13, - 5.56191e+03, 2.42454e-02, 1.34481e-07, 8.66957e-13, - 7.88390e+03, 3.47095e-02, 1.93494e-07, 1.25089e-12, - 1.12585e+04, 4.99889e-02, 2.79860e-07, 1.81329e-12 }; - - double F80_kpSiO2D[] = - { 7.60360e-02, 3.06759e-09, 1.27330e-16, 5.43132e-24, - 9.07207e-02, 3.66003e-09, 1.51922e-16, 6.48026e-24, - 1.09208e-01, 4.40586e-09, 1.82880e-16, 7.80079e-24, - 1.32481e-01, 5.34481e-09, 2.21854e-16, 9.46325e-24, - 1.58907e-01, 6.41094e-09, 2.66108e-16, 1.13509e-23, - 1.91565e-01, 7.72847e-09, 3.20796e-16, 1.36836e-23, - 2.30490e-01, 9.29887e-09, 3.85981e-16, 1.64641e-23, - 2.76795e-01, 1.11670e-08, 4.63523e-16, 1.97717e-23, - 3.33074e-01, 1.34375e-08, 5.57768e-16, 2.37917e-23, - 4.05325e-01, 1.63524e-08, 6.78759e-16, 2.89527e-23, - 5.08160e-01, 2.05012e-08, 8.50969e-16, 3.62983e-23, - 6.72472e-01, 2.71301e-08, 1.12613e-15, 4.80353e-23, - 9.48549e-01, 3.82682e-08, 1.58845e-15, 6.77557e-23, - 1.41787e+00, 5.72025e-08, 2.37438e-15, 1.01280e-22, - 2.19502e+00, 8.85555e-08, 3.67579e-15, 1.56792e-22, - 3.46719e+00, 1.39880e-07, 5.80619e-15, 2.47665e-22, - 5.76852e+00, 2.32725e-07, 9.66001e-15, 4.12050e-22, - 1.17194e+01, 4.72806e-07, 1.96254e-14, 8.37126e-22, - 3.16449e+01, 1.27668e-06, 5.29928e-14, 2.26042e-21, - 8.68296e+01, 3.50304e-06, 1.45406e-13, 6.20231e-21, - 1.92300e+02, 7.75813e-06, 3.22027e-13, 1.37362e-20, - 3.36231e+02, 1.35649e-05, 5.63055e-13, 2.40173e-20, - 5.05825e+02, 2.04070e-05, 8.47058e-13, 3.61315e-20, - 7.20624e+02, 2.90728e-05, 1.20676e-12, 5.14748e-20, - 9.77376e+02, 3.94312e-05, 1.63672e-12, 6.98148e-20, - 1.18646e+03, 4.78662e-05, 1.98685e-12, 8.47495e-20, - 1.23845e+03, 4.99638e-05, 2.07391e-12, 8.84633e-20, - 1.11188e+03, 4.48576e-05, 1.86197e-12, 7.94227e-20, - 8.76396e+02, 3.53572e-05, 1.46762e-12, 6.26017e-20, - 6.22207e+02, 2.51022e-05, 1.04195e-12, 4.44448e-20, - 4.07290e+02, 1.64317e-05, 6.82051e-13, 2.90931e-20, - 2.50573e+02, 1.01091e-05, 4.19611e-13, 1.78986e-20, - 1.47073e+02, 5.93352e-06, 2.46290e-13, 1.05056e-20, - 8.33122e+01, 3.36114e-06, 1.39515e-13, 5.95106e-21, - 4.59585e+01, 1.85415e-06, 7.69625e-14, 3.28286e-21 }; - - double F80_kpAl2O3[] = - { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07300e-26, - 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, - 2.84365e-03, 1.14641e-10, 4.75377e-18, 2.02498e-25, - 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, - 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, - 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, - 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, - 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, - 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45980e-24, - 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, - 4.71420e-02, 1.90051e-09, 7.88080e-17, 3.35701e-24, - 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, - 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, - 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11741e-24, - 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29671e-24, - 1.78786e-01, 7.20770e-09, 2.98879e-16, 1.27315e-23, - 4.36404e-01, 1.75935e-08, 7.29543e-16, 3.10766e-23, - 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, - 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, - 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, - 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, - 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, - 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48615e-20, - 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28884e-20, - 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, - 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, - 1.09978e+03, 4.43371e-05, 1.83852e-12, 7.83159e-20, - 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, - 5.38690e+02, 2.17171e-05, 9.00536e-13, 3.83605e-20, - 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, - 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, - 1.13787e+02, 4.58729e-06, 1.90220e-13, 8.10285e-21, - 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48920e-21, - 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, - 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpFeM [itab0] = F80_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = F80_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = F80_kpMgSiO3 [itab]; - my_rates->SN0_kpFe3O4 [itab0] = F80_kpFe3O4 [itab]; - my_rates->SN0_kpAC [itab0] = F80_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = F80_kpSiO2D [itab]; - my_rates->SN0_kpAl2O3 [itab0] = F80_kpAl2O3 [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_P170.c b/src/clib/calc_rates_dust_P170.c deleted file mode 100644 index 99090507..00000000 --- a/src/clib/calc_rates_dust_P170.c +++ /dev/null @@ -1,355 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 5.29975e-02; - my_rates->SN0_XO [iSN] = 5.60864e-01; - my_rates->SN0_XMg[iSN] = 3.58367e-02; - my_rates->SN0_XAl[iSN] = 3.27680e-04; - my_rates->SN0_XSi[iSN] = 1.52750e-01; - my_rates->SN0_XS [iSN] = 8.06035e-02; - my_rates->SN0_XFe[iSN] = 5.29729e-02; - - my_rates->SN0_fC [iSN] = 5.29528e-02; - my_rates->SN0_fO [iSN] = 5.60799e-01; - my_rates->SN0_fMg[iSN] = 3.58366e-02; - my_rates->SN0_fAl[iSN] = 3.27680e-04; - my_rates->SN0_fSi[iSN] = 1.39585e-01; - my_rates->SN0_fS [iSN] = 8.06035e-02; - my_rates->SN0_fFe[iSN] = 5.29394e-02; - - my_rates->SN0_fSiM [iSN] = 1.31079e-02; - my_rates->SN0_fFeM [iSN] = 3.34688e-05; - my_rates->SN0_fMg2SiO4 [iSN] = 2.84952e-13; - my_rates->SN0_fMgSiO3 [iSN] = 7.72302e-25; - my_rates->SN0_fAC [iSN] = 4.47758e-05; - my_rates->SN0_fSiO2D [iSN] = 1.23405e-04; - my_rates->SN0_fMgO [iSN] = 1.41247e-07; - - itab0 = 3 * iSN; - my_rates->SN0_r0SiM [itab0 + 0] = 2.72050e-06; - my_rates->SN0_r0FeM [itab0 + 0] = 1.08069e-05; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.79010e-05; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 2.51189e-05; - my_rates->SN0_r0AC [itab0 + 0] = 8.32266e-07; - my_rates->SN0_r0SiO2D [itab0 + 0] = 2.12560e-05; - my_rates->SN0_r0MgO [itab0 + 0] = 1.60812e-05; - - my_rates->SN0_r0SiM [itab0 + 1] = 2.87427e-11; - my_rates->SN0_r0FeM [itab0 + 1] = 1.19634e-10; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.24658e-10; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 6.30957e-10; - my_rates->SN0_r0AC [itab0 + 1] = 1.33383e-12; - my_rates->SN0_r0SiO2D [itab0 + 1] = 4.59721e-10; - my_rates->SN0_r0MgO [itab0 + 1] = 2.65603e-10; - - my_rates->SN0_r0SiM [itab0 + 2] = 7.09270e-16; - my_rates->SN0_r0FeM [itab0 + 2] = 1.36724e-15; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 5.96244e-15; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.58489e-14; - my_rates->SN0_r0AC [itab0 + 2] = 4.37739e-18; - my_rates->SN0_r0SiO2D [itab0 + 2] = 1.01590e-14; - my_rates->SN0_r0MgO [itab0 + 2] = 4.50188e-15; - - NTd = 35; - Nmom = 4; - - double P170_kpSiM[] = - { 1.54566e-01, 4.18815e-07, 4.38802e-12, 1.07634e-16, - 1.94597e-01, 5.27516e-07, 5.53200e-12, 1.35785e-16, - 2.44992e-01, 6.64362e-07, 6.97216e-12, 1.71223e-16, - 3.08437e-01, 8.36640e-07, 8.78521e-12, 2.15837e-16, - 3.88320e-01, 1.05373e-06, 1.10736e-11, 2.72217e-16, - 4.88890e-01, 1.32707e-06, 1.39559e-11, 3.43241e-16, - 6.15507e-01, 1.67134e-06, 1.75891e-11, 4.32825e-16, - 7.74906e-01, 2.10492e-06, 2.21686e-11, 5.45804e-16, - 9.75270e-01, 2.65013e-06, 2.79315e-11, 6.88059e-16, - 1.22485e+00, 3.32948e-06, 3.51169e-11, 8.65513e-16, - 1.52110e+00, 4.13615e-06, 4.36560e-11, 1.07652e-15, - 1.83679e+00, 4.99624e-06, 5.27698e-11, 1.30190e-15, - 2.15666e+00, 5.86838e-06, 6.20278e-11, 1.53115e-15, - 2.55518e+00, 6.95661e-06, 7.36137e-11, 1.81866e-15, - 3.22834e+00, 8.79676e-06, 9.32496e-11, 2.30667e-15, - 4.33225e+00, 1.18177e-05, 1.25559e-10, 3.11092e-15, - 5.81697e+00, 1.58892e-05, 1.69288e-10, 4.20258e-15, - 7.48671e+00, 2.04890e-05, 2.19146e-10, 5.45508e-15, - 9.22042e+00, 2.53165e-05, 2.72602e-10, 6.81745e-15, - 1.12094e+01, 3.09883e-05, 3.38326e-10, 8.54226e-15, - 1.40327e+01, 3.92793e-05, 4.39589e-10, 1.12871e-14, - 1.79556e+01, 5.11182e-05, 5.91090e-10, 1.55105e-14, - 2.19076e+01, 6.38759e-05, 7.72200e-10, 2.08556e-14, - 2.40396e+01, 7.32505e-05, 9.56570e-10, 2.71081e-14, - 2.35050e+01, 7.74606e-05, 1.14341e-09, 3.48207e-14, - 2.10698e+01, 7.75334e-05, 1.32500e-09, 4.37333e-14, - 1.81145e+01, 7.52350e-05, 1.46962e-09, 5.20115e-14, - 1.55283e+01, 7.16932e-05, 1.54535e-09, 5.74821e-14, - 1.35973e+01, 6.77513e-05, 1.55041e-09, 5.93660e-14, - 1.28568e+01, 6.72854e-05, 1.57294e-09, 6.05730e-14, - 1.62414e+01, 9.03391e-05, 2.02876e-09, 7.45675e-14, - 3.62078e+01, 2.25165e-04, 4.46960e-09, 1.44123e-13, - 1.13353e+02, 7.52538e-04, 1.29670e-08, 3.61005e-13, - 3.52139e+02, 2.31091e-03, 3.53205e-08, 8.74277e-13, - 9.61671e+02, 5.84143e-03, 8.01724e-08, 1.81153e-12 }; - - double P170_kpFeM[] = - { 1.89038e-02, 2.14190e-07, 2.52372e-12, 3.12761e-17, - 3.29962e-02, 3.72180e-07, 4.35946e-12, 5.36210e-17, - 5.06585e-02, 5.69928e-07, 6.65321e-12, 8.14803e-17, - 7.28477e-02, 8.18206e-07, 9.53077e-12, 1.16395e-16, - 1.17388e-01, 1.31311e-06, 1.52141e-11, 1.84531e-16, - 1.77851e-01, 1.98324e-06, 2.28841e-11, 2.76089e-16, - 2.70459e-01, 3.00576e-06, 3.45287e-11, 4.14188e-16, - 4.11194e-01, 4.55413e-06, 5.20790e-11, 6.21046e-16, - 6.23355e-01, 6.88052e-06, 7.83314e-11, 9.28691e-16, - 9.33206e-01, 1.02680e-05, 1.16407e-10, 1.37259e-15, - 1.38665e+00, 1.52105e-05, 1.71743e-10, 2.01438e-15, - 2.02921e+00, 2.21948e-05, 2.49647e-10, 2.91351e-15, - 2.90114e+00, 3.16481e-05, 3.54739e-10, 4.12109e-15, - 4.04178e+00, 4.39869e-05, 4.91497e-10, 5.68634e-15, - 5.48102e+00, 5.95254e-05, 6.63275e-10, 7.64576e-15, - 7.23953e+00, 7.84801e-05, 8.72371e-10, 1.00241e-14, - 9.32332e+00, 1.00911e-04, 1.11939e-09, 1.28274e-14, - 1.17250e+01, 1.26738e-04, 1.40342e-09, 1.60451e-14, - 1.44493e+01, 1.56015e-04, 1.72511e-09, 1.96853e-14, - 1.75655e+01, 1.89497e-04, 2.09290e-09, 2.38454e-14, - 2.12689e+01, 2.29295e-04, 2.53020e-09, 2.87941e-14, - 2.59441e+01, 2.79574e-04, 3.08321e-09, 3.50603e-14, - 3.22597e+01, 3.47571e-04, 3.83222e-09, 4.35643e-14, - 4.13113e+01, 4.45148e-04, 4.90883e-09, 5.58148e-14, - 5.48617e+01, 5.91330e-04, 6.52336e-09, 7.42101e-14, - 7.57474e+01, 8.16590e-04, 9.01042e-09, 1.02534e-13, - 1.08611e+02, 1.17059e-03, 1.29124e-08, 1.46875e-13, - 1.61171e+02, 1.73570e-03, 1.91260e-08, 2.17252e-13, - 2.46323e+02, 2.64930e-03, 2.91428e-08, 3.30280e-13, - 3.85260e+02, 4.13661e-03, 4.54013e-08, 5.13015e-13, - 6.12075e+02, 6.55899e-03, 7.17997e-08, 8.08495e-13, - 9.79548e+02, 1.04742e-02, 1.14330e-07, 1.28253e-12, - 1.56260e+03, 1.66712e-02, 1.81431e-07, 2.02722e-12, - 2.44258e+03, 2.60024e-02, 2.82158e-07, 3.14054e-12, - 3.65611e+03, 3.88442e-02, 4.20404e-07, 4.66303e-12 }; - - double P170_kpMg2SiO4[] = - { 1.05240e-01, 1.88391e-06, 3.41670e-11, 6.27487e-16, - 1.32588e-01, 2.37346e-06, 4.30456e-11, 7.90546e-16, - 1.67016e-01, 2.98977e-06, 5.42231e-11, 9.95825e-16, - 2.10360e-01, 3.76566e-06, 6.82948e-11, 1.25426e-15, - 2.71891e-01, 4.86713e-06, 8.82715e-11, 1.62113e-15, - 3.55703e-01, 6.36747e-06, 1.15482e-10, 2.12086e-15, - 4.84952e-01, 8.68116e-06, 1.57444e-10, 2.89150e-15, - 6.99815e-01, 1.25274e-05, 2.27201e-10, 4.17262e-15, - 1.05872e+00, 1.89523e-05, 3.43724e-10, 6.31261e-15, - 1.62931e+00, 2.91665e-05, 5.28972e-10, 9.71478e-15, - 2.54332e+00, 4.55285e-05, 8.25720e-10, 1.51647e-14, - 3.96674e+00, 7.10095e-05, 1.28786e-09, 2.36521e-14, - 6.11063e+00, 1.09388e-04, 1.98392e-09, 3.64359e-14, - 9.29771e+00, 1.66443e-04, 3.01871e-09, 5.54408e-14, - 1.39496e+01, 2.49721e-04, 4.52916e-09, 8.31823e-14, - 2.05907e+01, 3.68616e-04, 6.68568e-09, 1.22791e-13, - 3.01907e+01, 5.40495e-04, 9.80342e-09, 1.80058e-13, - 4.58362e+01, 8.20646e-04, 1.48857e-08, 2.73420e-13, - 7.56329e+01, 1.35424e-03, 2.45668e-08, 4.51281e-13, - 1.31563e+02, 2.35588e-03, 4.27405e-08, 7.85179e-13, - 2.18570e+02, 3.91412e-03, 7.10137e-08, 1.30465e-12, - 3.26293e+02, 5.84347e-03, 1.06022e-07, 1.94790e-12, - 4.39310e+02, 7.86786e-03, 1.42760e-07, 2.62299e-12, - 5.43909e+02, 9.74168e-03, 1.76768e-07, 3.24798e-12, - 6.15422e+02, 1.10228e-02, 2.00021e-07, 3.67534e-12, - 6.22866e+02, 1.11563e-02, 2.02446e-07, 3.71993e-12, - 5.58030e+02, 9.99504e-03, 1.81374e-07, 3.33274e-12, - 4.45434e+02, 7.97833e-03, 1.44778e-07, 2.66031e-12, - 3.22068e+02, 5.76874e-03, 1.04683e-07, 1.92357e-12, - 2.15071e+02, 3.85233e-03, 6.99082e-08, 1.28461e-12, - 1.35309e+02, 2.42376e-03, 4.39862e-08, 8.08311e-13, - 8.22952e+01, 1.47437e-03, 2.67608e-08, 4.91842e-13, - 5.06858e+01, 9.08497e-04, 1.64974e-08, 3.03339e-13, - 3.39204e+01, 6.08602e-04, 1.10623e-08, 2.03592e-13, - 2.60778e+01, 4.68473e-04, 8.52552e-09, 1.57083e-13 }; - - double P170_kpMgSiO3[] = - { 2.19890e-02, 5.52339e-07, 1.38741e-11, 3.48502e-16, - 3.90618e-02, 9.81187e-07, 2.46463e-11, 6.19087e-16, - 6.05551e-02, 1.52108e-06, 3.82077e-11, 9.59734e-16, - 8.76136e-02, 2.20075e-06, 5.52805e-11, 1.38858e-15, - 1.43295e-01, 3.59940e-06, 9.04128e-11, 2.27107e-15, - 2.19281e-01, 5.50809e-06, 1.38357e-10, 3.47537e-15, - 3.36283e-01, 8.44705e-06, 2.12180e-10, 5.32973e-15, - 5.14405e-01, 1.29213e-05, 3.24567e-10, 8.15276e-15, - 7.97396e-01, 2.00297e-05, 5.03123e-10, 1.26379e-14, - 1.25461e+00, 3.15143e-05, 7.91604e-10, 1.98842e-14, - 2.03570e+00, 5.11345e-05, 1.28444e-09, 3.22637e-14, - 3.34964e+00, 8.41390e-05, 2.11348e-09, 5.30881e-14, - 5.46697e+00, 1.37324e-04, 3.44942e-09, 8.66456e-14, - 8.84149e+00, 2.22088e-04, 5.57860e-09, 1.40128e-13, - 1.42340e+01, 3.57543e-04, 8.98107e-09, 2.25594e-13, - 2.29730e+01, 5.77056e-04, 1.44950e-08, 3.64097e-13, - 3.74525e+01, 9.40765e-04, 2.36310e-08, 5.93583e-13, - 6.22721e+01, 1.56420e-03, 3.92910e-08, 9.86946e-13, - 1.05860e+02, 2.65909e-03, 6.67934e-08, 1.67777e-12, - 1.79797e+02, 4.51630e-03, 1.13444e-07, 2.84959e-12, - 2.89938e+02, 7.28291e-03, 1.82938e-07, 4.59521e-12, - 4.27133e+02, 1.07291e-02, 2.69503e-07, 6.76961e-12, - 5.77898e+02, 1.45162e-02, 3.64629e-07, 9.15907e-12, - 7.33244e+02, 1.84183e-02, 4.62646e-07, 1.16211e-11, - 8.63989e+02, 2.17024e-02, 5.45140e-07, 1.36933e-11, - 9.15488e+02, 2.29960e-02, 5.77634e-07, 1.45095e-11, - 8.55336e+02, 2.14851e-02, 5.39680e-07, 1.35562e-11, - 7.06445e+02, 1.77451e-02, 4.45737e-07, 1.11964e-11, - 5.24103e+02, 1.31649e-02, 3.30686e-07, 8.30647e-12, - 3.56328e+02, 8.95056e-03, 2.24828e-07, 5.64742e-12, - 2.26296e+02, 5.68431e-03, 1.42783e-07, 3.58656e-12, - 1.36494e+02, 3.42857e-03, 8.61218e-08, 2.16328e-12, - 7.93347e+01, 1.99280e-03, 5.00568e-08, 1.25737e-12, - 4.50672e+01, 1.13204e-03, 2.84355e-08, 7.14267e-13, - 2.56082e+01, 6.43249e-04, 1.61577e-08, 4.05863e-13 }; - - double P170_kpAC[] = - { 3.27960e-01, 2.72950e-07, 4.37442e-13, 1.43560e-18, - 4.38752e-01, 3.65158e-07, 5.85222e-13, 1.92064e-18, - 5.78230e-01, 4.81242e-07, 7.71265e-13, 2.53127e-18, - 7.53823e-01, 6.27382e-07, 1.00548e-12, 3.30001e-18, - 1.04013e+00, 8.65671e-07, 1.38740e-12, 4.55369e-18, - 1.41735e+00, 1.17963e-06, 1.89059e-12, 6.20550e-18, - 1.95292e+00, 1.62537e-06, 2.60499e-12, 8.55074e-18, - 2.71531e+00, 2.25988e-06, 3.62196e-12, 1.18896e-17, - 3.79676e+00, 3.15995e-06, 5.06464e-12, 1.66270e-17, - 5.29743e+00, 4.40895e-06, 7.06667e-12, 2.32024e-17, - 7.37835e+00, 6.14088e-06, 9.84291e-12, 3.23229e-17, - 1.02168e+01, 8.50337e-06, 1.36303e-11, 4.47703e-17, - 1.40421e+01, 1.16873e-05, 1.87349e-11, 6.15552e-17, - 1.92022e+01, 1.59823e-05, 2.56223e-11, 8.42199e-17, - 2.61618e+01, 2.17754e-05, 3.49137e-11, 1.14828e-16, - 3.55310e+01, 2.95745e-05, 4.74267e-11, 1.56111e-16, - 4.81618e+01, 4.00896e-05, 6.43047e-11, 2.11918e-16, - 6.53182e+01, 5.43738e-05, 8.72469e-11, 2.88010e-16, - 8.87691e+01, 7.39018e-05, 1.18639e-10, 3.92576e-16, - 1.20709e+02, 1.00504e-04, 1.61458e-10, 5.36074e-16, - 1.63629e+02, 1.36264e-04, 2.19128e-10, 7.31160e-16, - 2.20590e+02, 1.83746e-04, 2.95924e-10, 9.94659e-16, - 2.96134e+02, 2.46760e-04, 3.98255e-10, 1.35250e-15, - 3.97082e+02, 3.31036e-04, 5.35697e-10, 1.84221e-15, - 5.31629e+02, 4.43468e-04, 7.19648e-10, 2.50526e-15, - 7.07172e+02, 5.90324e-04, 9.60341e-10, 3.37390e-15, - 9.31294e+02, 7.78129e-04, 1.26840e-09, 4.47614e-15, - 1.21722e+03, 1.01834e-03, 1.66280e-09, 5.86569e-15, - 1.58885e+03, 1.33177e-03, 2.17875e-09, 7.65284e-15, - 2.08299e+03, 1.75095e-03, 2.87268e-09, 1.00241e-14, - 2.75132e+03, 2.32265e-03, 3.82862e-09, 1.32680e-14, - 3.66587e+03, 3.11403e-03, 5.17218e-09, 1.78307e-14, - 4.93093e+03, 4.22440e-03, 7.09398e-09, 2.43990e-14, - 6.70346e+03, 5.80132e-03, 9.87242e-09, 3.39492e-14, - 9.22475e+03, 8.05642e-03, 1.38679e-08, 4.76003e-14 }; - - double P170_kpSiO2D[] = - { 7.60055e-02, 1.61556e-06, 3.49407e-11, 7.72118e-16, - 9.06897e-02, 1.92769e-06, 4.16913e-11, 9.21295e-16, - 1.09176e-01, 2.32063e-06, 5.01898e-11, 1.10910e-15, - 1.32449e-01, 2.81532e-06, 6.08888e-11, 1.34553e-15, - 1.58880e-01, 3.37714e-06, 7.30398e-11, 1.61404e-15, - 1.91543e-01, 4.07143e-06, 8.80558e-11, 1.94587e-15, - 2.30474e-01, 4.89894e-06, 1.05953e-10, 2.34138e-15, - 2.76789e-01, 5.88341e-06, 1.27245e-10, 2.81190e-15, - 3.33087e-01, 7.08010e-06, 1.53127e-10, 3.38385e-15, - 4.05372e-01, 8.61660e-06, 1.86359e-10, 4.11822e-15, - 5.08264e-01, 1.08037e-05, 2.33661e-10, 5.16354e-15, - 6.72714e-01, 1.42993e-05, 3.09265e-10, 6.83430e-15, - 9.49132e-01, 2.01750e-05, 4.36348e-10, 9.64271e-15, - 1.41935e+00, 3.01704e-05, 6.52536e-10, 1.44204e-14, - 2.19866e+00, 4.67362e-05, 1.01084e-09, 2.23390e-14, - 3.47731e+00, 7.39180e-05, 1.59880e-09, 3.53339e-14, - 5.80454e+00, 1.23397e-04, 2.66922e-09, 5.89965e-14, - 1.18802e+01, 2.52595e-04, 5.46495e-09, 1.20817e-13, - 3.22814e+01, 6.86446e-04, 1.48537e-08, 3.28442e-13, - 8.86792e+01, 1.88575e-03, 4.08062e-08, 9.02327e-13, - 1.96255e+02, 4.17327e-03, 9.03045e-08, 1.99681e-12, - 3.42549e+02, 7.28388e-03, 1.57607e-07, 3.48479e-12, - 5.11736e+02, 1.08798e-02, 2.35370e-07, 5.20299e-12, - 7.16479e+02, 1.52272e-02, 3.29269e-07, 7.27459e-12, - 9.48899e+02, 2.01568e-02, 4.35598e-07, 9.61645e-12, - 1.12707e+03, 2.39309e-02, 5.16871e-07, 1.14029e-11, - 1.15762e+03, 2.45716e-02, 5.30490e-07, 1.16974e-11, - 1.02786e+03, 2.18125e-02, 4.70793e-07, 1.03775e-11, - 8.04358e+02, 1.70671e-02, 3.68303e-07, 8.11658e-12, - 5.68400e+02, 1.20593e-02, 2.60207e-07, 5.73357e-12, - 3.70952e+02, 7.86976e-03, 1.69795e-07, 3.74103e-12, - 2.27785e+02, 4.83229e-03, 1.04255e-07, 2.29687e-12, - 1.33544e+02, 2.83297e-03, 6.11184e-08, 1.34647e-12, - 7.56194e+01, 1.60416e-03, 3.46077e-08, 7.62416e-13, - 4.17402e+01, 8.85464e-04, 1.91029e-08, 4.20847e-13 }; - - double P170_kpMgO[] = - { 2.25358e-04, 3.62400e-09, 5.98548e-14, 1.01451e-18, - 4.04933e-04, 6.51178e-09, 1.07551e-13, 1.82293e-18, - 6.31005e-04, 1.01473e-08, 1.67596e-13, 2.84068e-18, - 9.15612e-04, 1.47241e-08, 2.43188e-13, 4.12194e-18, - 1.52196e-03, 2.44750e-08, 4.04238e-13, 6.85169e-18, - 2.37413e-03, 3.81788e-08, 6.30577e-13, 1.06881e-17, - 3.77230e-03, 6.06633e-08, 1.00194e-12, 1.69826e-17, - 6.14410e-03, 9.88050e-08, 1.63191e-12, 2.76605e-17, - 1.01925e-02, 1.63910e-07, 2.70723e-12, 4.58870e-17, - 1.68946e-02, 2.71691e-07, 4.48743e-12, 7.60616e-17, - 2.96294e-02, 4.76492e-07, 7.87018e-12, 1.33401e-16, - 6.11307e-02, 9.83118e-07, 1.62386e-11, 2.75255e-16, - 1.43660e-01, 2.31047e-06, 3.81646e-11, 6.46939e-16, - 3.28203e-01, 5.27865e-06, 8.71964e-11, 1.47815e-15, - 6.41613e-01, 1.03199e-05, 1.70479e-10, 2.89009e-15, - 1.05901e+00, 1.70371e-05, 2.81505e-10, 4.77324e-15, - 1.60722e+00, 2.58913e-05, 4.28363e-10, 7.27252e-15, - 3.19739e+00, 5.16560e-05, 8.57040e-10, 1.45895e-14, - 1.40905e+01, 2.27322e-04, 3.76636e-09, 6.40310e-14, - 7.15093e+01, 1.15025e-03, 1.90029e-08, 3.22170e-13, - 2.48952e+02, 3.99764e-03, 6.59323e-08, 1.11600e-12, - 5.77048e+02, 9.25757e-03, 1.52545e-07, 2.57979e-12, - 9.46693e+02, 1.51796e-02, 2.49995e-07, 4.22569e-12, - 1.17600e+03, 1.88501e-02, 3.10343e-07, 5.24410e-12, - 1.17447e+03, 1.88215e-02, 3.09806e-07, 5.23395e-12, - 9.91612e+02, 1.58888e-02, 2.61497e-07, 4.41720e-12, - 7.37095e+02, 1.18095e-02, 1.94341e-07, 3.28252e-12, - 4.97965e+02, 7.97772e-03, 1.31276e-07, 2.21717e-12, - 3.13212e+02, 5.01764e-03, 8.25631e-08, 1.39438e-12, - 1.86742e+02, 2.99150e-03, 4.92223e-08, 8.31277e-13, - 1.06960e+02, 1.71340e-03, 2.81918e-08, 4.76098e-13, - 5.94287e+01, 9.51978e-04, 1.56633e-08, 2.64516e-13, - 3.22675e+01, 5.16881e-04, 8.50437e-09, 1.43617e-13, - 1.72142e+01, 2.75746e-04, 4.53688e-09, 7.66156e-14, - 9.06015e+00, 1.45130e-04, 2.38782e-09, 4.03237e-14 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab0] = P170_kpSiM [itab]; - my_rates->SN0_kpFeM [itab0] = P170_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = P170_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = P170_kpMgSiO3 [itab]; - my_rates->SN0_kpAC [itab0] = P170_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = P170_kpSiO2D [itab]; - my_rates->SN0_kpMgO [itab0] = P170_kpMgO [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_P200.c b/src/clib/calc_rates_dust_P200.c deleted file mode 100644 index fc3aa0cf..00000000 --- a/src/clib/calc_rates_dust_P200.c +++ /dev/null @@ -1,313 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 3.65050e-02; - my_rates->SN0_XO [iSN] = 4.88552e-01; - my_rates->SN0_XMg[iSN] = 2.69665e-02; - my_rates->SN0_XAl[iSN] = 1.36872e-04; - my_rates->SN0_XSi[iSN] = 1.87324e-01; - my_rates->SN0_XS [iSN] = 1.15582e-01; - my_rates->SN0_XFe[iSN] = 6.79294e-02; - - my_rates->SN0_fC [iSN] = 3.64677e-02; - my_rates->SN0_fO [iSN] = 4.88307e-01; - my_rates->SN0_fMg[iSN] = 2.69665e-02; - my_rates->SN0_fAl[iSN] = 1.36872e-04; - my_rates->SN0_fSi[iSN] = 1.87051e-01; - my_rates->SN0_fS [iSN] = 1.15582e-01; - my_rates->SN0_fFe[iSN] = 6.75026e-02; - - my_rates->SN0_fSiM [iSN] = 5.90622e-05; - my_rates->SN0_fFeM [iSN] = 4.26809e-04; - my_rates->SN0_fMg2SiO4 [iSN] = 4.08246e-15; - my_rates->SN0_fAC [iSN] = 3.72287e-05; - my_rates->SN0_fSiO2D [iSN] = 4.59330e-04; - my_rates->SN0_fMgO [iSN] = 5.38389e-09; - - itab0 = 3 * iSN; - my_rates->SN0_r0SiM [itab0 + 0] = 8.86269e-07; - my_rates->SN0_r0FeM [itab0 + 0] = 2.02272e-06; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.42189e-05; - my_rates->SN0_r0AC [itab0 + 0] = 7.46096e-07; - my_rates->SN0_r0SiO2D [itab0 + 0] = 1.73471e-05; - my_rates->SN0_r0MgO [itab0 + 0] = 1.26307e-05; - - my_rates->SN0_r0SiM [itab0 + 1] = 1.71166e-12; - my_rates->SN0_r0FeM [itab0 + 1] = 5.41308e-12; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 2.04834e-10; - my_rates->SN0_r0AC [itab0 + 1] = 9.32091e-13; - my_rates->SN0_r0SiO2D [itab0 + 1] = 3.08556e-10; - my_rates->SN0_r0MgO [itab0 + 1] = 1.59673e-10; - - my_rates->SN0_r0SiM [itab0 + 2] = 5.46663e-18; - my_rates->SN0_r0FeM [itab0 + 2] = 2.06248e-17; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 2.98805e-15; - my_rates->SN0_r0AC [itab0 + 2] = 1.99556e-18; - my_rates->SN0_r0SiO2D [itab0 + 2] = 5.66409e-15; - my_rates->SN0_r0MgO [itab0 + 2] = 2.02075e-15; - - NTd = 35; - Nmom = 4; - - double P200_kpSiM[] = - { 1.54645e-01, 1.37048e-07, 2.64662e-13, 8.45209e-19, - 1.94685e-01, 1.72534e-07, 3.33193e-13, 1.06408e-18, - 2.45092e-01, 2.17207e-07, 4.19469e-13, 1.33961e-18, - 3.08551e-01, 2.73447e-07, 5.28084e-13, 1.68649e-18, - 3.88446e-01, 3.44254e-07, 6.64830e-13, 2.12322e-18, - 4.89028e-01, 4.33396e-07, 8.36986e-13, 2.67303e-18, - 6.15654e-01, 5.45619e-07, 1.05372e-12, 3.36522e-18, - 7.75056e-01, 6.86892e-07, 1.32656e-12, 4.23661e-18, - 9.75414e-01, 8.64464e-07, 1.66951e-12, 5.33191e-18, - 1.22498e+00, 1.08564e-06, 2.09668e-12, 6.69620e-18, - 1.52119e+00, 1.34817e-06, 2.60370e-12, 8.31550e-18, - 1.83682e+00, 1.62792e-06, 3.14401e-12, 1.00412e-17, - 2.15660e+00, 1.91133e-06, 3.69138e-12, 1.17894e-17, - 2.55494e+00, 2.26439e-06, 4.37331e-12, 1.39675e-17, - 3.22768e+00, 2.86067e-06, 5.52501e-12, 1.76460e-17, - 4.33077e+00, 3.83839e-06, 7.41349e-12, 2.36779e-17, - 5.81399e+00, 5.15308e-06, 9.95292e-12, 3.17892e-17, - 7.48107e+00, 6.63084e-06, 1.28076e-11, 4.09082e-17, - 9.20965e+00, 8.16336e-06, 1.57686e-11, 5.03682e-17, - 1.11868e+01, 9.91669e-06, 1.91573e-11, 6.11981e-17, - 1.39824e+01, 1.23969e-05, 2.39531e-11, 7.65315e-17, - 1.78531e+01, 1.58317e-05, 3.05972e-11, 9.77803e-17, - 2.17179e+01, 1.92624e-05, 3.72355e-11, 1.19020e-16, - 2.37018e+01, 2.10255e-05, 4.06526e-11, 1.29977e-16, - 2.29438e+01, 2.03578e-05, 3.93739e-11, 1.25940e-16, - 2.02577e+01, 1.79829e-05, 3.48015e-11, 1.11389e-16, - 1.70972e+01, 1.51927e-05, 2.94374e-11, 9.43240e-17, - 1.43876e+01, 1.28090e-05, 2.48736e-11, 7.98414e-17, - 1.23927e+01, 1.10758e-05, 2.16034e-11, 6.95714e-17, - 1.14807e+01, 1.03984e-05, 2.05890e-11, 6.70125e-17, - 1.34941e+01, 1.30878e-05, 2.78918e-11, 9.54730e-17, - 2.46530e+01, 2.87907e-05, 7.29927e-11, 2.79411e-16, - 6.22628e+01, 8.83029e-05, 2.60128e-10, 1.09021e-15, - 1.73608e+02, 2.73721e-04, 8.65552e-10, 3.78030e-15, - 4.81453e+02, 7.67244e-04, 2.43830e-09, 1.06714e-14 }; - - double P200_kpFeM[] = - { 9.09085e-04, 3.41941e-09, 1.80920e-14, 1.27369e-19, - 1.61039e-03, 6.04845e-09, 3.18823e-14, 2.22622e-19, - 2.49320e-03, 9.35673e-09, 4.92187e-14, 3.42113e-19, - 3.60452e-03, 1.35207e-08, 7.10297e-14, 4.92299e-19, - 5.89215e-03, 2.20677e-08, 1.15535e-13, 7.95087e-19, - 9.02912e-03, 3.37737e-08, 1.76355e-13, 1.20713e-18, - 1.39130e-02, 5.19580e-08, 2.70494e-13, 1.84076e-18, - 2.14719e-02, 8.00206e-08, 4.15192e-13, 2.80850e-18, - 3.30912e-02, 1.23012e-07, 6.35936e-13, 4.27570e-18, - 5.03917e-02, 1.86799e-07, 9.62098e-13, 6.43127e-18, - 7.63291e-02, 2.81960e-07, 1.44615e-12, 9.61004e-18, - 1.14179e-01, 4.19929e-07, 2.14346e-12, 1.41576e-17, - 1.67303e-01, 6.12055e-07, 3.10728e-12, 2.03974e-17, - 2.39689e-01, 8.71248e-07, 4.39580e-12, 2.86715e-17, - 3.35470e-01, 1.21013e-06, 6.06256e-12, 3.92787e-17, - 4.59119e-01, 1.64148e-06, 8.15789e-12, 5.24812e-17, - 6.15407e-01, 2.17768e-06, 1.07246e-11, 6.84719e-17, - 8.10332e-01, 2.83301e-06, 1.38055e-11, 8.74075e-17, - 1.05438e+00, 3.63322e-06, 1.74835e-11, 1.09639e-16, - 1.37021e+00, 4.63773e-06, 2.19726e-11, 1.36212e-16, - 1.80496e+00, 5.97282e-06, 2.77433e-11, 1.69529e-16, - 2.45118e+00, 7.88356e-06, 3.57016e-11, 2.14206e-16, - 3.48432e+00, 1.08228e-05, 4.74799e-11, 2.78412e-16, - 5.23381e+00, 1.56143e-05, 6.59474e-11, 3.76121e-16, - 8.31585e+00, 2.37506e-05, 9.61230e-11, 5.31044e-16, - 1.38802e+01, 3.79407e-05, 1.46823e-10, 7.83600e-16, - 2.40529e+01, 6.30826e-05, 2.33568e-10, 1.20322e-15, - 4.26908e+01, 1.07918e-04, 3.83527e-10, 1.90929e-15, - 7.65687e+01, 1.87651e-04, 6.43418e-10, 3.10502e-15, - 1.37077e+02, 3.27739e-04, 1.09108e-09, 5.12746e-15, - 2.42517e+02, 5.69117e-04, 1.85185e-09, 8.51948e-15, - 4.21112e+02, 9.75067e-04, 3.11997e-09, 1.41236e-14, - 7.14738e+02, 1.63904e-03, 5.18038e-09, 2.31656e-14, - 1.18235e+03, 2.68818e-03, 8.40281e-09, 3.71602e-14, - 1.90342e+03, 4.27908e-03, 1.31829e-08, 5.74720e-14 }; - - double P200_kpMg2SiO4[] = - { 1.05240e-01, 1.49640e-06, 2.15567e-11, 3.14463e-16, - 1.32588e-01, 1.88525e-06, 2.71584e-11, 3.96179e-16, - 1.67016e-01, 2.37479e-06, 3.42106e-11, 4.99054e-16, - 2.10360e-01, 2.99108e-06, 4.30887e-11, 6.28566e-16, - 2.71889e-01, 3.86597e-06, 5.56922e-11, 8.12421e-16, - 3.55700e-01, 5.05766e-06, 7.28594e-11, 1.06285e-15, - 4.84944e-01, 6.89538e-06, 9.93331e-11, 1.44904e-15, - 6.99796e-01, 9.95035e-06, 1.43342e-10, 2.09104e-15, - 1.05867e+00, 1.50532e-05, 2.16853e-10, 3.16340e-15, - 1.62919e+00, 2.31655e-05, 3.33717e-10, 4.86818e-15, - 2.54303e+00, 3.61594e-05, 5.20906e-10, 7.59887e-15, - 3.96603e+00, 5.63932e-05, 8.12393e-10, 1.18511e-14, - 6.10897e+00, 8.68643e-05, 1.25136e-09, 1.82548e-14, - 9.29384e+00, 1.32151e-04, 1.90378e-09, 2.77724e-14, - 1.39407e+01, 1.98229e-04, 2.85574e-09, 4.16600e-14, - 2.05705e+01, 2.92507e-04, 4.21400e-09, 6.14759e-14, - 3.01423e+01, 4.28630e-04, 6.17529e-09, 9.00909e-14, - 4.57104e+01, 6.50055e-04, 9.36595e-09, 1.36648e-13, - 7.53064e+01, 1.07104e-03, 1.54328e-08, 2.25181e-13, - 1.30815e+02, 1.86065e-03, 2.68126e-08, 3.91253e-13, - 2.17127e+02, 3.08849e-03, 4.45083e-08, 6.49502e-13, - 3.23880e+02, 4.60717e-03, 6.63972e-08, 9.68963e-13, - 4.35662e+02, 6.19759e-03, 8.93224e-08, 1.30358e-12, - 5.38932e+02, 7.66706e-03, 1.10506e-07, 1.61282e-12, - 6.09467e+02, 8.67078e-03, 1.24977e-07, 1.82406e-12, - 6.16707e+02, 8.77390e-03, 1.26464e-07, 1.84580e-12, - 5.52479e+02, 7.86016e-03, 1.13294e-07, 1.65358e-12, - 4.40975e+02, 6.27379e-03, 9.04293e-08, 1.31986e-12, - 3.18791e+02, 4.53552e-03, 6.53747e-08, 9.54183e-13, - 2.12803e+02, 3.02766e-03, 4.36414e-08, 6.36986e-13, - 1.33761e+02, 1.90318e-03, 2.74344e-08, 4.00448e-13, - 8.11305e+01, 1.15453e-03, 1.66451e-08, 2.42996e-13, - 4.95598e+01, 7.05594e-04, 1.01773e-08, 1.48640e-13, - 3.25906e+01, 4.64465e-04, 6.70585e-09, 9.80294e-14, - 2.45153e+01, 3.49814e-04, 5.05664e-09, 7.40047e-14 }; - - double P200_kpAC[] = - { 3.27960e-01, 2.44690e-07, 3.05689e-13, 6.54462e-19, - 4.38752e-01, 3.27351e-07, 4.08957e-13, 8.75569e-19, - 5.78230e-01, 4.31415e-07, 5.38965e-13, 1.15393e-18, - 7.53823e-01, 5.62424e-07, 7.02635e-13, 1.50436e-18, - 1.04013e+00, 7.76039e-07, 9.69511e-13, 2.07581e-18, - 1.41735e+00, 1.05749e-06, 1.32113e-12, 2.82873e-18, - 1.95292e+00, 1.45707e-06, 1.82034e-12, 3.89771e-18, - 2.71531e+00, 2.02589e-06, 2.53098e-12, 5.41951e-18, - 3.79675e+00, 2.83276e-06, 3.53905e-12, 7.57851e-18, - 5.29742e+00, 3.95242e-06, 4.93793e-12, 1.05749e-17, - 7.37833e+00, 5.50501e-06, 6.87773e-12, 1.47304e-17, - 1.02168e+01, 7.62282e-06, 9.52385e-12, 2.04006e-17, - 1.40421e+01, 1.04770e-05, 1.30901e-11, 2.80446e-17, - 1.92021e+01, 1.43270e-05, 1.79012e-11, 3.83618e-17, - 2.61616e+01, 1.95199e-05, 2.43907e-11, 5.22874e-17, - 3.55307e+01, 2.65108e-05, 3.31285e-11, 7.10543e-17, - 4.81611e+01, 3.59357e-05, 4.49107e-11, 9.63939e-17, - 6.53170e+01, 4.87382e-05, 6.09196e-11, 1.30888e-16, - 8.87668e+01, 6.62390e-05, 8.28118e-11, 1.78181e-16, - 1.20705e+02, 9.00772e-05, 1.12647e-10, 2.42873e-16, - 1.63621e+02, 1.22115e-04, 1.52778e-10, 3.30388e-16, - 2.20575e+02, 1.64642e-04, 2.06114e-10, 4.47715e-16, - 2.96104e+02, 2.21060e-04, 2.76991e-10, 6.05473e-16, - 3.97026e+02, 2.96479e-04, 3.71917e-10, 8.19263e-16, - 5.31526e+02, 3.97049e-04, 4.98696e-10, 1.10695e-15, - 7.06983e+02, 5.28345e-04, 6.64405e-10, 1.48343e-15, - 9.30949e+02, 6.96139e-04, 8.76417e-10, 1.96294e-15, - 1.21659e+03, 9.10536e-04, 1.14776e-09, 2.57160e-15, - 1.58765e+03, 1.18982e-03, 1.50225e-09, 3.36001e-15, - 2.08069e+03, 1.56242e-03, 1.97748e-09, 4.41103e-15, - 2.74685e+03, 2.06876e-03, 2.62823e-09, 5.84923e-15, - 3.65712e+03, 2.76611e-03, 3.53431e-09, 7.86205e-15, - 4.91402e+03, 3.73838e-03, 4.81486e-09, 1.07337e-14, - 6.67206e+03, 5.11081e-03, 6.64539e-09, 1.48739e-14, - 9.17096e+03, 7.06881e-03, 9.26820e-09, 2.07940e-14 }; - - double P200_kpSiO2D[] = - { 7.60136e-02, 1.31860e-06, 2.34539e-11, 4.30529e-16, - 9.06981e-02, 1.57333e-06, 2.79848e-11, 5.13702e-16, - 1.09185e-01, 1.89402e-06, 3.36890e-11, 6.18411e-16, - 1.32458e-01, 2.29774e-06, 4.08700e-11, 7.50232e-16, - 1.58888e-01, 2.75623e-06, 4.90252e-11, 8.99935e-16, - 1.91549e-01, 3.32281e-06, 5.91032e-11, 1.08494e-15, - 2.30478e-01, 3.99813e-06, 7.11152e-11, 1.30544e-15, - 2.76790e-01, 4.80151e-06, 8.54053e-11, 1.56776e-15, - 3.33085e-01, 5.77806e-06, 1.02776e-10, 1.88663e-15, - 4.05362e-01, 7.03188e-06, 1.25078e-10, 2.29603e-15, - 5.08238e-01, 8.81651e-06, 1.56822e-10, 2.87877e-15, - 6.72650e-01, 1.16686e-05, 2.07555e-10, 3.81010e-15, - 9.48976e-01, 1.64623e-05, 2.92824e-10, 5.37545e-15, - 1.41897e+00, 2.46158e-05, 4.37862e-10, 8.03808e-15, - 2.19768e+00, 3.81252e-05, 6.78181e-10, 1.24501e-14, - 3.47459e+00, 6.02792e-05, 1.07231e-09, 1.96868e-14, - 5.79486e+00, 1.00542e-04, 1.78877e-09, 3.28453e-14, - 1.18370e+01, 2.05418e-04, 3.65563e-09, 6.71473e-14, - 3.21108e+01, 5.57348e-04, 9.92083e-09, 1.82279e-13, - 8.81851e+01, 1.53068e-03, 2.72473e-08, 5.00649e-13, - 1.95201e+02, 3.38815e-03, 6.03099e-08, 1.10811e-12, - 3.40883e+02, 5.91645e-03, 1.05307e-07, 1.93471e-12, - 5.10268e+02, 8.85442e-03, 1.57557e-07, 2.89365e-12, - 7.17917e+02, 1.24511e-02, 2.21410e-07, 4.06297e-12, - 9.57120e+02, 1.65879e-02, 2.94709e-07, 5.40198e-12, - 1.14369e+03, 1.98088e-02, 3.51649e-07, 6.43917e-12, - 1.17995e+03, 2.04271e-02, 3.62410e-07, 6.63127e-12, - 1.05086e+03, 1.81866e-02, 3.22531e-07, 5.89860e-12, - 8.23986e+02, 1.42573e-02, 2.52780e-07, 4.62145e-12, - 5.83014e+02, 1.00864e-02, 1.78801e-07, 3.26825e-12, - 3.80801e+02, 6.58750e-03, 1.16763e-07, 2.13399e-12, - 2.33954e+02, 4.04697e-03, 7.17275e-08, 1.31079e-12, - 1.37203e+02, 2.37328e-03, 4.20617e-08, 7.68622e-13, - 7.77017e+01, 1.34403e-03, 2.38199e-08, 4.35268e-13, - 4.28856e+01, 7.41814e-04, 1.31471e-08, 2.40245e-13 }; - - double P200_kpMgO[] = - { 2.25374e-04, 2.84663e-09, 3.59861e-14, 4.55424e-19, - 4.04950e-04, 5.11481e-09, 6.46597e-14, 8.18303e-19, - 6.31024e-04, 7.97028e-09, 1.00758e-13, 1.27514e-18, - 9.15633e-04, 1.15651e-08, 1.46202e-13, 1.85026e-18, - 1.52197e-03, 1.92235e-08, 2.43017e-13, 3.07552e-18, - 2.37410e-03, 2.99866e-08, 3.79080e-13, 4.79746e-18, - 3.77219e-03, 4.76455e-08, 6.02318e-13, 7.62266e-18, - 6.14378e-03, 7.76004e-08, 9.80998e-13, 1.24151e-17, - 1.01916e-02, 1.28728e-07, 1.62733e-12, 2.05948e-17, - 1.68921e-02, 2.13360e-07, 2.69722e-12, 3.41348e-17, - 2.96213e-02, 3.74139e-07, 4.72974e-12, 5.98574e-17, - 6.10970e-02, 7.71701e-07, 9.75560e-12, 1.23463e-16, - 1.43533e-01, 1.81293e-06, 2.29185e-11, 2.90047e-16, - 3.27806e-01, 4.14044e-06, 5.23423e-11, 6.62424e-16, - 6.40565e-01, 8.09084e-06, 1.02282e-10, 1.29445e-15, - 1.05534e+00, 1.33298e-05, 1.68513e-10, 2.13267e-15, - 1.58348e+00, 2.00015e-05, 2.52868e-10, 3.20044e-15, - 3.07310e+00, 3.88206e-05, 4.90841e-10, 6.21320e-15, - 1.37089e+01, 1.73169e-04, 2.18940e-09, 2.77122e-14, - 7.13521e+01, 9.01235e-04, 1.13932e-08, 1.44189e-13, - 2.52035e+02, 3.18325e-03, 4.02394e-08, 5.09217e-13, - 5.88759e+02, 7.43595e-03, 9.39947e-08, 1.18943e-12, - 9.70270e+02, 1.22542e-02, 1.54897e-07, 1.96005e-12, - 1.20866e+03, 1.52648e-02, 1.92951e-07, 2.44153e-12, - 1.20927e+03, 1.52725e-02, 1.93046e-07, 2.44272e-12, - 1.02223e+03, 1.29102e-02, 1.63185e-07, 2.06485e-12, - 7.60460e+02, 9.60416e-03, 1.21396e-07, 1.53608e-12, - 5.14029e+02, 6.49187e-03, 8.20570e-08, 1.03830e-12, - 3.23438e+02, 4.08481e-03, 5.16318e-08, 6.53316e-13, - 1.92889e+02, 2.43607e-03, 3.07917e-08, 3.89618e-13, - 1.10502e+02, 1.39557e-03, 1.76399e-08, 2.23204e-13, - 6.14046e+01, 7.75500e-04, 9.80225e-09, 1.24031e-13, - 3.33434e+01, 4.21106e-04, 5.32274e-09, 6.73503e-14, - 1.77894e+01, 2.24668e-04, 2.83978e-09, 3.59327e-14, - 9.36317e+00, 1.18251e-04, 1.49468e-09, 1.89126e-14 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpSiM [itab0] = P200_kpSiM [itab]; - my_rates->SN0_kpFeM [itab0] = P200_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = P200_kpMg2SiO4 [itab]; - my_rates->SN0_kpAC [itab0] = P200_kpAC [itab]; - my_rates->SN0_kpSiO2D [itab0] = P200_kpSiO2D [itab]; - my_rates->SN0_kpMgO [itab0] = P200_kpMgO [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_Y19.c b/src/clib/calc_rates_dust_Y19.c deleted file mode 100644 index 931f7cce..00000000 --- a/src/clib/calc_rates_dust_Y19.c +++ /dev/null @@ -1,145 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_Y19(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 2.50000e-01; - my_rates->SN0_XO [iSN] = 2.93867e-01; - my_rates->SN0_XMg[iSN] = 6.00000e-02; - my_rates->SN0_XAl[iSN] = 2.85361e-03; - my_rates->SN0_XSi[iSN] = 7.00000e-02; - my_rates->SN0_XS [iSN] = 1.58191e-02; - my_rates->SN0_XFe[iSN] = 6.64078e-02; - - my_rates->SN0_fC [iSN] = 0.00000e+00; - my_rates->SN0_fO [iSN] = 1.73867e-01; - my_rates->SN0_fMg[iSN] = 0.00000e+00; - my_rates->SN0_fAl[iSN] = 2.85361e-03; - my_rates->SN0_fSi[iSN] = 0.00000e+00; - my_rates->SN0_fS [iSN] = 1.58191e-02; - my_rates->SN0_fFe[iSN] = 6.64078e-02; - - my_rates->SN0_fMgSiO3 [iSN] = 2.50000e-01; - my_rates->SN0_fAC [iSN] = 2.50000e-01; - - itab0 = 3 * iSN; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.00000e-05; - my_rates->SN0_r0AC [itab0 + 0] = 1.00000e-05; - - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.00000e-10; - my_rates->SN0_r0AC [itab0 + 1] = 1.00000e-10; - - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.00000e-15; - my_rates->SN0_r0AC [itab0 + 2] = 1.00000e-15; - - NTd = 35; - Nmom = 4; - - double Y19_kpMgSiO3[] = - { 2.19890e-02, 2.19890e-07, 2.19890e-12, 2.19890e-17, - 3.90612e-02, 3.90612e-07, 3.90612e-12, 3.90612e-17, - 6.05539e-02, 6.05539e-07, 6.05539e-12, 6.05539e-17, - 8.76116e-02, 8.76116e-07, 8.76116e-12, 8.76116e-17, - 1.43288e-01, 1.43288e-06, 1.43288e-11, 1.43288e-16, - 2.19266e-01, 2.19266e-06, 2.19266e-11, 2.19266e-16, - 3.36256e-01, 3.36256e-06, 3.36256e-11, 3.36256e-16, - 5.14336e-01, 5.14336e-06, 5.14336e-11, 5.14336e-16, - 7.97216e-01, 7.97216e-06, 7.97216e-11, 7.97216e-16, - 1.25414e+00, 1.25414e-05, 1.25414e-10, 1.25414e-15, - 2.03450e+00, 2.03450e-05, 2.03450e-10, 2.03450e-15, - 3.34654e+00, 3.34654e-05, 3.34654e-10, 3.34654e-15, - 5.45913e+00, 5.45913e-05, 5.45913e-10, 5.45913e-15, - 8.82166e+00, 8.82166e-05, 8.82166e-10, 8.82166e-15, - 1.41836e+01, 1.41836e-04, 1.41836e-09, 1.41836e-14, - 2.28449e+01, 2.28449e-04, 2.28449e-09, 2.28449e-14, - 3.71258e+01, 3.71258e-04, 3.71258e-09, 3.71258e-14, - 6.14485e+01, 6.14485e-04, 6.14485e-09, 6.14485e-14, - 1.03898e+02, 1.03898e-03, 1.03898e-08, 1.03898e-13, - 1.75627e+02, 1.75627e-03, 1.75627e-08, 1.75627e-13, - 2.82290e+02, 2.82290e-03, 2.82290e-08, 2.82290e-13, - 4.14908e+02, 4.14908e-03, 4.14908e-08, 4.14908e-13, - 5.60606e+02, 5.60606e-03, 5.60606e-08, 5.60606e-13, - 7.12020e+02, 7.12020e-03, 7.12020e-08, 7.12020e-13, - 8.42130e+02, 8.42130e-03, 8.42130e-08, 8.42130e-13, - 8.96812e+02, 8.96812e-03, 8.96812e-08, 8.96812e-13, - 8.41845e+02, 8.41845e-03, 8.41845e-08, 8.41845e-13, - 6.97883e+02, 6.97883e-03, 6.97883e-08, 6.97883e-13, - 5.19082e+02, 5.19082e-03, 5.19082e-08, 5.19082e-13, - 3.53464e+02, 3.53464e-03, 3.53464e-08, 3.53464e-13, - 2.24610e+02, 2.24610e-03, 2.24610e-08, 2.24610e-13, - 1.35389e+02, 1.35389e-03, 1.35389e-08, 1.35389e-13, - 7.84898e+01, 7.84898e-04, 7.84898e-09, 7.84898e-14, - 4.43113e+01, 4.43113e-04, 4.43113e-09, 4.43113e-14, - 2.49396e+01, 2.49396e-04, 2.49396e-09, 2.49396e-14 }; - - double Y19_kpAC[] = - { 6.76020e-02, 6.76020e-07, 6.76020e-12, 6.76020e-17, - 1.20181e-01, 1.20181e-06, 1.20181e-11, 1.20181e-16, - 1.86375e-01, 1.86375e-06, 1.86375e-11, 1.86375e-16, - 2.69708e-01, 2.69708e-06, 2.69708e-11, 2.69708e-16, - 4.44368e-01, 4.44368e-06, 4.44368e-11, 4.44368e-16, - 6.87406e-01, 6.87406e-06, 6.87406e-11, 6.87406e-16, - 1.07797e+00, 1.07797e-05, 1.07797e-10, 1.07797e-15, - 1.71241e+00, 1.71241e-05, 1.71241e-10, 1.71241e-15, - 2.74163e+00, 2.74163e-05, 2.74163e-10, 2.74163e-15, - 4.35812e+00, 4.35812e-05, 4.35812e-10, 4.35812e-15, - 6.98720e+00, 6.98720e-05, 6.98720e-10, 6.98720e-15, - 1.13206e+01, 1.13206e-04, 1.13206e-09, 1.13206e-14, - 1.85159e+01, 1.85159e-04, 1.85159e-09, 1.85159e-14, - 3.09414e+01, 3.09414e-04, 3.09414e-09, 3.09414e-14, - 5.34575e+01, 5.34575e-04, 5.34575e-09, 5.34575e-14, - 9.60912e+01, 9.60912e-04, 9.60912e-09, 9.60912e-14, - 1.76000e+02, 1.76000e-03, 1.76000e-08, 1.76000e-13, - 3.10598e+02, 3.10598e-03, 3.10598e-08, 3.10598e-13, - 4.95502e+02, 4.95502e-03, 4.95502e-08, 4.95502e-13, - 6.87389e+02, 6.87389e-03, 6.87389e-08, 6.87389e-13, - 8.21760e+02, 8.21760e-03, 8.21760e-08, 8.21760e-13, - 8.55209e+02, 8.55209e-03, 8.55209e-08, 8.55209e-13, - 7.90315e+02, 7.90315e-03, 7.90315e-08, 7.90315e-13, - 6.63814e+02, 6.63814e-03, 6.63814e-08, 6.63814e-13, - 5.19410e+02, 5.19410e-03, 5.19410e-08, 5.19410e-13, - 3.88956e+02, 3.88956e-03, 3.88956e-08, 3.88956e-13, - 2.88141e+02, 2.88141e-03, 2.88141e-08, 2.88141e-13, - 2.20698e+02, 2.20698e-03, 2.20698e-08, 2.20698e-13, - 1.84716e+02, 1.84716e-03, 1.84716e-08, 1.84716e-13, - 1.78316e+02, 1.78316e-03, 1.78316e-08, 1.78316e-13, - 2.05010e+02, 2.05010e-03, 2.05010e-08, 2.05010e-13, - 2.82760e+02, 2.82760e-03, 2.82760e-08, 2.82760e-13, - 4.70437e+02, 4.70437e-03, 4.70437e-08, 4.70437e-13, - 9.49808e+02, 9.49808e-03, 9.49808e-08, 9.49808e-13, - 2.18634e+03, 2.18634e-02, 2.18634e-07, 2.18634e-12 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpMgSiO3 [itab0] = Y19_kpMgSiO3 [itab]; - my_rates->SN0_kpAC [itab0] = Y19_kpAC [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/calc_rates_dust_loc.c b/src/clib/calc_rates_dust_loc.c deleted file mode 100644 index a7dd356b..00000000 --- a/src/clib/calc_rates_dust_loc.c +++ /dev/null @@ -1,355 +0,0 @@ -#include -#include -#include -#include -#include -#include "grackle_macros.h" -#include "grackle_types.h" -#include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif - -#define tiny 1.0e-20 -#define huge 1.0e+20 -#define tevk 1.1605e+4 - -extern int grackle_verbose; - -int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) -{ - - int NTd, Nmom; - int iTd, imom, itab0, itab; - - my_rates->SN0_XC [iSN] = 1.79042e-01; - my_rates->SN0_XO [iSN] = 5.11524e-01; - my_rates->SN0_XMg[iSN] = 3.46246e-02; - my_rates->SN0_XAl[iSN] = 3.07922e-03; - my_rates->SN0_XSi[iSN] = 3.76121e-02; - my_rates->SN0_XS [iSN] = 2.21374e-02; - my_rates->SN0_XFe[iSN] = 6.77017e-02; - - my_rates->SN0_fC [iSN] = 5.01317e-02; - my_rates->SN0_fO [iSN] = 2.78491e-01; - my_rates->SN0_fMg[iSN] = 0.00000e+00; - my_rates->SN0_fAl[iSN] = 3.07922e-03; - my_rates->SN0_fSi[iSN] = 3.50813e-03; - my_rates->SN0_fS [iSN] = 0.00000e+00; - my_rates->SN0_fFe[iSN] = 1.66568e-04; - - my_rates->SN0_fFeM [iSN] = 1.35403e-02; - my_rates->SN0_fMg2SiO4 [iSN] = 1.36165e-01; - my_rates->SN0_fMgSiO3 [iSN] = 3.84003e-02; - my_rates->SN0_fFeS [iSN] = 3.04389e-02; - my_rates->SN0_freforg [iSN] = 1.86114e-01; - my_rates->SN0_fvolorg [iSN] = 3.81956e-02; - my_rates->SN0_fH2Oice [iSN] = 6.33011e-02; - - itab0 = 3 * iSN; - my_rates->SN0_r0FeM [itab0 + 0] = 8.33039e-07; - my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 8.33039e-07; - my_rates->SN0_r0MgSiO3 [itab0 + 0] = 8.33039e-07; - my_rates->SN0_r0FeS [itab0 + 0] = 8.33039e-07; - my_rates->SN0_r0reforg [itab0 + 0] = 8.33039e-07; - my_rates->SN0_r0volorg [itab0 + 0] = 8.33039e-07; - my_rates->SN0_r0H2Oice [itab0 + 0] = 8.33039e-07; - - my_rates->SN0_r0FeM [itab0 + 1] = 1.16161e-12; - my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.16161e-12; - my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.16161e-12; - my_rates->SN0_r0FeS [itab0 + 1] = 1.16161e-12; - my_rates->SN0_r0reforg [itab0 + 1] = 1.16161e-12; - my_rates->SN0_r0volorg [itab0 + 1] = 1.16161e-12; - my_rates->SN0_r0H2Oice [itab0 + 1] = 1.16161e-12; - - my_rates->SN0_r0FeM [itab0 + 2] = 8.21384e-18; - my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 8.21384e-18; - my_rates->SN0_r0MgSiO3 [itab0 + 2] = 8.21384e-18; - my_rates->SN0_r0FeS [itab0 + 2] = 8.21384e-18; - my_rates->SN0_r0reforg [itab0 + 2] = 8.21384e-18; - my_rates->SN0_r0volorg [itab0 + 2] = 8.21384e-18; - my_rates->SN0_r0H2Oice [itab0 + 2] = 8.21384e-18; - - NTd = 35; - Nmom = 4; - - double loc_kpFeM[] = - { 3.03937e-04, 1.23816e-09, 4.62094e-14, 3.72497e-18, - 5.33931e-04, 1.94666e-09, 6.42306e-14, 4.92267e-18, - 8.23085e-04, 2.82715e-09, 8.64655e-14, 6.40508e-18, - 1.18689e-03, 3.92926e-09, 1.14201e-13, 8.25547e-18, - 1.93090e-03, 5.86828e-09, 1.50433e-13, 1.02764e-17, - 2.95251e-03, 8.43657e-09, 1.95467e-13, 1.27089e-17, - 4.55033e-03, 1.22013e-08, 2.52591e-13, 1.54880e-17, - 7.04895e-03, 1.77533e-08, 3.26595e-13, 1.87358e-17, - 1.09337e-02, 2.59554e-08, 4.24054e-13, 2.26060e-17, - 1.67787e-02, 3.77909e-08, 5.51941e-13, 2.72576e-17, - 2.56790e-02, 5.50228e-08, 7.20688e-13, 3.28090e-17, - 3.89780e-02, 7.95600e-08, 9.39516e-13, 3.93285e-17, - 5.82741e-02, 1.13372e-07, 1.21633e-12, 4.68721e-17, - 8.58228e-02, 1.58873e-07, 1.55917e-12, 5.54857e-17, - 1.24511e-01, 2.18724e-07, 1.97549e-12, 6.52470e-17, - 1.78164e-01, 2.96038e-07, 2.47229e-12, 7.62244e-17, - 2.51965e-01, 3.94501e-07, 3.05495e-12, 8.84292e-17, - 3.53706e-01, 5.19228e-07, 3.72904e-12, 1.01872e-16, - 4.96690e-01, 6.79268e-07, 4.51008e-12, 1.16807e-16, - 7.06391e-01, 8.93298e-07, 5.44240e-12, 1.34078e-16, - 1.03345e+00, 1.19958e-06, 6.62440e-12, 1.55520e-16, - 1.58058e+00, 1.67481e-06, 8.24715e-12, 1.84604e-16, - 2.55750e+00, 2.47088e-06, 1.06606e-11, 2.27517e-16, - 4.39505e+00, 3.88891e-06, 1.44836e-11, 2.94492e-16, - 7.97338e+00, 6.52370e-06, 2.07697e-11, 4.00081e-16, - 1.50676e+01, 1.15419e-05, 3.12837e-11, 5.61771e-16, - 2.91750e+01, 2.11959e-05, 4.90431e-11, 7.99872e-16, - 5.69546e+01, 3.97177e-05, 7.93362e-11, 1.14279e-15, - 1.10473e+02, 7.47151e-05, 1.31340e-10, 1.63629e-15, - 2.10337e+02, 1.39130e-04, 2.20345e-10, 2.35251e-15, - 3.89661e+02, 2.53753e-04, 3.70677e-10, 3.39830e-15, - 6.99152e+02, 4.50456e-04, 6.19407e-10, 4.92457e-15, - 1.21457e+03, 7.76739e-04, 1.02057e-09, 7.13090e-15, - 2.05022e+03, 1.30302e-03, 1.64745e-09, 1.02322e-14, - 3.38793e+03, 2.13731e-03, 2.59306e-09, 1.43690e-14 }; - - double loc_kpMg2SiO4[] = - { 2.45237e-01, 1.46287e-07, 1.48927e-13, 1.14540e-18, - 3.08964e-01, 1.84301e-07, 1.87627e-13, 1.44311e-18, - 3.89192e-01, 2.32158e-07, 2.36348e-13, 1.81790e-18, - 4.90193e-01, 2.92406e-07, 2.97684e-13, 2.28974e-18, - 6.33568e-01, 3.77932e-07, 3.84757e-13, 2.95995e-18, - 8.28859e-01, 4.94426e-07, 5.03359e-13, 3.87306e-18, - 1.13002e+00, 6.74071e-07, 6.86261e-13, 5.28188e-18, - 1.63064e+00, 9.72699e-07, 9.90315e-13, 7.62608e-18, - 2.46680e+00, 1.47148e-06, 1.49820e-12, 1.15475e-17, - 3.79604e+00, 2.26439e-06, 2.30565e-12, 1.77932e-17, - 5.92492e+00, 3.53430e-06, 3.59906e-12, 2.78297e-17, - 9.23920e+00, 5.51134e-06, 5.61323e-12, 4.35401e-17, - 1.42293e+01, 8.48802e-06, 8.64701e-12, 6.73899e-17, - 2.16427e+01, 1.29103e-05, 1.31570e-11, 1.03293e-16, - 3.24523e+01, 1.93586e-05, 1.97391e-11, 1.56579e-16, - 4.78595e+01, 2.85497e-05, 2.91302e-11, 2.33879e-16, - 7.00593e+01, 4.17932e-05, 4.26757e-11, 3.46486e-16, - 1.06051e+02, 6.32653e-05, 6.46560e-11, 5.28640e-16, - 1.74267e+02, 1.03964e-04, 1.06329e-10, 8.68729e-16, - 3.02053e+02, 1.80203e-04, 1.84359e-10, 1.49313e-15, - 5.00593e+02, 2.98655e-04, 3.05537e-10, 2.44653e-15, - 7.45698e+02, 4.44894e-04, 4.55158e-10, 3.61190e-15, - 1.00149e+03, 5.97517e-04, 6.11446e-10, 4.82507e-15, - 1.23701e+03, 7.38051e-04, 7.55475e-10, 5.93849e-15, - 1.39749e+03, 8.33819e-04, 8.53626e-10, 6.68589e-15, - 1.41344e+03, 8.43342e-04, 8.63374e-10, 6.74095e-15, - 1.26599e+03, 7.55370e-04, 7.73283e-10, 6.02512e-15, - 1.01032e+03, 6.02819e-04, 6.17127e-10, 4.80541e-15, - 7.30148e+02, 4.35656e-04, 4.46054e-10, 3.47626e-15, - 4.87070e+02, 2.90623e-04, 2.97653e-10, 2.32554e-15, - 3.05625e+02, 1.82365e-04, 1.86919e-10, 1.46881e-15, - 1.84266e+02, 1.09966e-04, 1.12993e-10, 9.02608e-16, - 1.10340e+02, 6.58826e-05, 6.82482e-11, 5.72358e-16, - 6.91207e+01, 4.13300e-05, 4.36913e-11, 4.08010e-16, - 4.77899e+01, 2.86629e-05, 3.13943e-11, 3.40524e-16 }; - - double loc_kpMgSiO3[] = - { 5.12401e-02, 3.05654e-08, 3.11170e-14, 2.39327e-19, - 9.10229e-02, 5.42964e-08, 5.52765e-14, 4.25193e-19, - 1.41106e-01, 8.41719e-08, 8.56916e-14, 6.59185e-19, - 2.04158e-01, 1.21783e-07, 1.23982e-13, 9.53762e-19, - 3.33897e-01, 1.99174e-07, 2.02773e-13, 1.56024e-18, - 5.10947e-01, 3.04787e-07, 3.10298e-13, 2.38807e-18, - 7.83563e-01, 4.67406e-07, 4.75863e-13, 3.66337e-18, - 1.19854e+00, 7.14943e-07, 7.27902e-13, 5.60698e-18, - 1.85772e+00, 1.10816e-06, 1.12831e-12, 8.70099e-18, - 2.92247e+00, 1.74330e-06, 1.77515e-12, 1.37124e-17, - 4.74091e+00, 2.82803e-06, 2.88010e-12, 2.23096e-17, - 7.79816e+00, 4.65174e-06, 4.73847e-12, 3.68720e-17, - 1.27207e+01, 7.58818e-06, 7.73243e-12, 6.06033e-17, - 2.05556e+01, 1.22619e-05, 1.25020e-11, 9.90816e-17, - 3.30490e+01, 1.97147e-05, 2.01153e-11, 1.61650e-16, - 5.32277e+01, 3.17524e-05, 3.24225e-11, 2.63830e-16, - 8.64944e+01, 5.15982e-05, 5.27236e-11, 4.32162e-16, - 1.43144e+02, 8.53944e-05, 8.73076e-11, 7.16006e-16, - 2.41992e+02, 1.44367e-04, 1.47663e-10, 1.20379e-15, - 4.08980e+02, 2.43996e-04, 2.49602e-10, 2.01287e-15, - 6.57282e+02, 3.92138e-04, 4.01100e-10, 3.19447e-15, - 9.65951e+02, 5.76298e-04, 5.89371e-10, 4.64306e-15, - 1.30489e+03, 7.78527e-04, 7.96032e-10, 6.21292e-15, - 1.65692e+03, 9.88559e-04, 1.01028e-09, 7.80402e-15, - 1.95936e+03, 1.16899e-03, 1.19360e-09, 9.11030e-15, - 2.08639e+03, 1.24475e-03, 1.26965e-09, 9.58003e-15, - 1.95845e+03, 1.16840e-03, 1.19068e-09, 8.90255e-15, - 1.62353e+03, 9.68572e-04, 9.86379e-10, 7.32855e-15, - 1.20759e+03, 7.20421e-04, 7.33336e-10, 5.42763e-15, - 8.22295e+02, 4.90559e-04, 4.99228e-10, 3.68795e-15, - 5.22496e+02, 3.11708e-04, 3.17198e-10, 2.34267e-15, - 3.14915e+02, 1.87872e-04, 1.91211e-10, 1.41447e-15, - 1.82496e+02, 1.08876e-04, 1.10875e-10, 8.23864e-16, - 1.02901e+02, 6.13959e-05, 6.26109e-11, 4.69856e-16, - 5.73186e+01, 3.42174e-05, 3.50508e-11, 2.68356e-16 }; - - double loc_kpFeS[] = - { 1.20726e-01, 7.20182e-08, 7.35280e-14, 5.95267e-19, - 2.32766e-01, 1.38854e-07, 1.41735e-13, 1.14369e-18, - 3.73816e-01, 2.22995e-07, 2.27602e-13, 1.83408e-18, - 5.51388e-01, 3.28923e-07, 3.35702e-13, 2.70320e-18, - 8.55868e-01, 5.10557e-07, 5.21179e-13, 4.21168e-18, - 1.24954e+00, 7.45400e-07, 7.61051e-13, 6.17189e-18, - 1.78078e+00, 1.06231e-06, 1.08497e-12, 8.85200e-18, - 2.44607e+00, 1.45920e-06, 1.49119e-12, 1.23029e-17, - 3.21763e+00, 1.91949e-06, 1.96357e-12, 1.65254e-17, - 4.06334e+00, 2.42404e-06, 2.48333e-12, 2.14914e-17, - 4.90080e+00, 2.92371e-06, 3.00112e-12, 2.69365e-17, - 5.64261e+00, 3.36638e-06, 3.46359e-12, 3.23217e-17, - 6.21740e+00, 3.70948e-06, 3.82669e-12, 3.70749e-17, - 6.56246e+00, 3.91565e-06, 4.05361e-12, 4.08425e-17, - 6.75396e+00, 4.03063e-06, 4.20072e-12, 4.47151e-17, - 7.17709e+00, 4.28498e-06, 4.53461e-12, 5.31551e-17, - 8.60795e+00, 5.14313e-06, 5.58433e-12, 7.44632e-17, - 1.17764e+01, 7.04212e-06, 7.86423e-12, 1.17214e-16, - 1.64787e+01, 9.86444e-06, 1.14471e-11, 1.95038e-16, - 2.14143e+01, 1.28476e-05, 1.62848e-11, 3.61550e-16, - 2.51760e+01, 1.51720e-05, 2.28477e-11, 7.25431e-16, - 2.71833e+01, 1.64950e-05, 3.14267e-11, 1.35273e-15, - 2.77234e+01, 1.69657e-05, 4.09753e-11, 2.14916e-15, - 2.74221e+01, 1.69259e-05, 4.94400e-11, 2.89997e-15, - 2.68227e+01, 1.66816e-05, 5.53227e-11, 3.43309e-15, - 2.62247e+01, 1.64266e-05, 5.86985e-11, 3.72279e-15, - 2.58704e+01, 1.64543e-05, 6.22578e-11, 3.90038e-15, - 2.71342e+01, 1.84130e-05, 7.74409e-11, 4.33089e-15, - 3.69065e+01, 2.84578e-05, 1.28908e-10, 5.42457e-15, - 7.78838e+01, 6.43091e-05, 2.58063e-10, 7.39401e-15, - 1.96086e+02, 1.59699e-04, 5.23332e-10, 1.03910e-14, - 4.47749e+02, 3.52292e-04, 9.69286e-10, 1.44002e-14, - 8.75250e+02, 6.66973e-04, 1.60576e-09, 1.92445e-14, - 1.50099e+03, 1.11385e-03, 2.41814e-09, 2.47015e-14, - 2.33693e+03, 1.69566e-03, 3.38124e-09, 3.05222e-14 }; - - double loc_kpreforg[] = - { 4.68555e-02, 2.79499e-08, 2.84543e-14, 2.18837e-19, - 6.66016e-02, 3.97287e-08, 4.04457e-14, 3.11065e-19, - 9.14604e-02, 5.45574e-08, 5.55420e-14, 4.27173e-19, - 1.22756e-01, 7.32255e-08, 7.45471e-14, 5.73344e-19, - 2.39395e-01, 1.42802e-07, 1.45382e-13, 1.11857e-18, - 4.33638e-01, 2.58671e-07, 2.63349e-13, 2.02683e-18, - 8.54269e-01, 5.09583e-07, 5.18807e-13, 3.99441e-18, - 1.71749e+00, 1.02450e-06, 1.04308e-12, 8.03545e-18, - 3.29447e+00, 1.96520e-06, 2.00091e-12, 1.54275e-17, - 5.86107e+00, 3.49621e-06, 3.55997e-12, 2.74796e-17, - 9.98591e+00, 5.95675e-06, 6.06595e-12, 4.69112e-17, - 1.64428e+01, 9.80839e-06, 9.98976e-12, 7.74960e-17, - 2.63091e+01, 1.56939e-05, 1.59880e-11, 1.24634e-16, - 4.13343e+01, 2.46568e-05, 2.51287e-11, 1.97408e-16, - 6.41346e+01, 3.82579e-05, 3.90120e-11, 3.09791e-16, - 9.87636e+01, 5.89156e-05, 6.01167e-11, 4.83037e-16, - 1.51958e+02, 9.06488e-05, 9.25564e-11, 7.50644e-16, - 2.34417e+02, 1.39841e-04, 1.42858e-10, 1.16365e-15, - 3.57697e+02, 2.13387e-04, 2.18076e-10, 1.77561e-15, - 5.28819e+02, 3.15479e-04, 3.22528e-10, 2.61825e-15, - 7.52235e+02, 4.48774e-04, 4.59023e-10, 3.71332e-15, - 1.02632e+03, 6.12308e-04, 6.26695e-10, 5.05587e-15, - 1.32111e+03, 7.88218e-04, 8.07423e-10, 6.50989e-15, - 1.57574e+03, 9.40185e-04, 9.64291e-10, 7.80218e-15, - 1.73868e+03, 1.03748e-03, 1.06621e-09, 8.71453e-15, - 1.80162e+03, 1.07516e-03, 1.10855e-09, 9.23861e-15, - 1.79360e+03, 1.07058e-03, 1.10965e-09, 9.55041e-15, - 1.76388e+03, 1.05316e-03, 1.10040e-09, 9.92949e-15, - 1.76147e+03, 1.05218e-03, 1.11104e-09, 1.06225e-14, - 1.80062e+03, 1.07614e-03, 1.14939e-09, 1.16303e-14, - 1.85114e+03, 1.10702e-03, 1.19518e-09, 1.26854e-14, - 1.87614e+03, 1.12283e-03, 1.22470e-09, 1.35171e-14, - 1.86911e+03, 1.11985e-03, 1.23456e-09, 1.40796e-14, - 1.85783e+03, 1.11511e-03, 1.24487e-09, 1.45610e-14, - 1.90737e+03, 1.14893e-03, 1.30468e-09, 1.53873e-14 }; - - double loc_kpvolorg[] = - { 7.02832e-02, 4.19249e-08, 4.26814e-14, 3.28255e-19, - 9.99024e-02, 5.95931e-08, 6.06685e-14, 4.66597e-19, - 1.37191e-01, 8.18361e-08, 8.33130e-14, 6.40759e-19, - 1.84134e-01, 1.09838e-07, 1.11821e-13, 8.60016e-19, - 3.59093e-01, 2.14204e-07, 2.18074e-13, 1.67786e-18, - 6.50459e-01, 3.88007e-07, 3.95023e-13, 3.04025e-18, - 1.28140e+00, 7.64376e-07, 7.78212e-13, 5.99162e-18, - 2.57622e+00, 1.53675e-06, 1.56462e-12, 1.20532e-17, - 4.94170e+00, 2.94779e-06, 3.00137e-12, 2.31413e-17, - 8.79162e+00, 5.24433e-06, 5.33996e-12, 4.12194e-17, - 1.49789e+01, 8.93514e-06, 9.09893e-12, 7.03669e-17, - 2.46641e+01, 1.47126e-05, 1.49846e-11, 1.16244e-16, - 3.94637e+01, 2.35409e-05, 2.39820e-11, 1.86951e-16, - 6.20013e+01, 3.69851e-05, 3.76930e-11, 2.96113e-16, - 9.62020e+01, 5.73870e-05, 5.85180e-11, 4.64688e-16, - 1.48145e+02, 8.83735e-05, 9.01751e-11, 7.24557e-16, - 2.27937e+02, 1.35973e-04, 1.38835e-10, 1.12597e-15, - 3.51626e+02, 2.09762e-04, 2.14288e-10, 1.74548e-15, - 5.36545e+02, 3.20081e-04, 3.27114e-10, 2.66341e-15, - 7.93228e+02, 4.73218e-04, 4.83793e-10, 3.92738e-15, - 1.12835e+03, 6.73161e-04, 6.88534e-10, 5.56999e-15, - 1.53947e+03, 9.18463e-04, 9.40042e-10, 7.58380e-15, - 1.98167e+03, 1.18233e-03, 1.21114e-09, 9.76484e-15, - 2.36362e+03, 1.41028e-03, 1.44644e-09, 1.17033e-14, - 2.60802e+03, 1.55622e-03, 1.59931e-09, 1.30718e-14, - 2.70242e+03, 1.61274e-03, 1.66283e-09, 1.38579e-14, - 2.69039e+03, 1.60586e-03, 1.66448e-09, 1.43256e-14, - 2.64583e+03, 1.57974e-03, 1.65060e-09, 1.48942e-14, - 2.64222e+03, 1.57827e-03, 1.66657e-09, 1.59338e-14, - 2.70093e+03, 1.61421e-03, 1.72408e-09, 1.74454e-14, - 2.77670e+03, 1.66053e-03, 1.79277e-09, 1.90281e-14, - 2.81420e+03, 1.68424e-03, 1.83704e-09, 2.02756e-14, - 2.80366e+03, 1.67977e-03, 1.85184e-09, 2.11194e-14, - 2.78675e+03, 1.67267e-03, 1.86731e-09, 2.18416e-14, - 2.86105e+03, 1.72339e-03, 1.95702e-09, 2.30809e-14 }; - - double loc_kpH2Oice[] = - { 6.30862e-02, 3.76318e-08, 3.83108e-14, 2.94648e-19, - 1.09691e-01, 6.54321e-08, 6.66131e-14, 5.12363e-19, - 1.68363e-01, 1.00431e-07, 1.02243e-13, 7.86449e-19, - 2.42226e-01, 1.44491e-07, 1.47099e-13, 1.13150e-18, - 3.92991e-01, 2.34424e-07, 2.38657e-13, 1.83595e-18, - 6.03026e-01, 3.59713e-07, 3.66210e-13, 2.81745e-18, - 9.41509e-01, 5.61623e-07, 5.71771e-13, 4.39959e-18, - 1.54206e+00, 9.19862e-07, 9.36500e-13, 7.20849e-18, - 2.75198e+00, 1.64160e-06, 1.67135e-12, 1.28735e-17, - 5.12965e+00, 3.05991e-06, 3.11550e-12, 2.40170e-17, - 9.67703e+00, 5.77249e-06, 5.87767e-12, 4.53565e-17, - 1.70842e+01, 1.01910e-05, 1.03775e-11, 8.02010e-17, - 2.87858e+01, 1.71712e-05, 1.74882e-11, 1.35552e-16, - 5.22985e+01, 3.11971e-05, 3.17818e-11, 2.47506e-16, - 1.08421e+02, 6.46756e-05, 6.59042e-11, 5.15083e-16, - 2.29694e+02, 1.37018e-04, 1.39634e-10, 1.09171e-15, - 4.35888e+02, 2.60019e-04, 2.64976e-10, 2.06803e-15, - 6.94501e+02, 4.14288e-04, 4.22159e-10, 3.28761e-15, - 9.21763e+02, 5.49857e-04, 5.60297e-10, 4.35726e-15, - 1.06208e+03, 6.33565e-04, 6.45702e-10, 5.02330e-15, - 1.17460e+03, 7.00699e-04, 7.14492e-10, 5.57174e-15, - 1.41297e+03, 8.42922e-04, 8.60130e-10, 6.71698e-15, - 1.86068e+03, 1.11004e-03, 1.13311e-09, 8.82123e-15, - 2.38031e+03, 1.42005e-03, 1.44954e-09, 1.12234e-14, - 2.71131e+03, 1.61753e-03, 1.65107e-09, 1.27373e-14, - 2.72120e+03, 1.62346e-03, 1.65757e-09, 1.27900e-14, - 2.53189e+03, 1.51058e-03, 1.54284e-09, 1.19191e-14, - 2.48249e+03, 1.48118e-03, 1.51103e-09, 1.15227e-14, - 2.89111e+03, 1.72503e-03, 1.75260e-09, 1.28501e-14, - 3.66301e+03, 2.18553e-03, 2.21015e-09, 1.55022e-14, - 4.27842e+03, 2.55260e-03, 2.57302e-09, 1.74959e-14, - 4.29745e+03, 2.56387e-03, 2.57944e-09, 1.72213e-14, - 3.71668e+03, 2.21732e-03, 2.22839e-09, 1.47266e-14, - 2.83563e+03, 1.69168e-03, 1.69914e-09, 1.11685e-14, - 1.96048e+03, 1.16958e-03, 1.17438e-09, 7.69912e-15 }; - - - itab0 = Nmom * NTd * iSN; - itab = 0; - for(imom = 0; imom < Nmom; imom++) { - for(iTd = 0; iTd < NTd; iTd++) { - my_rates->SN0_kpFeM [itab0] = loc_kpFeM [itab]; - my_rates->SN0_kpMg2SiO4 [itab0] = loc_kpMg2SiO4 [itab]; - my_rates->SN0_kpMgSiO3 [itab0] = loc_kpMgSiO3 [itab]; - my_rates->SN0_kpFeS [itab0] = loc_kpFeS [itab]; - my_rates->SN0_kpreforg [itab0] = loc_kpreforg [itab]; - my_rates->SN0_kpvolorg [itab0] = loc_kpvolorg [itab]; - my_rates->SN0_kpH2Oice [itab0] = loc_kpH2Oice [itab]; - itab0++; - itab ++; - } - } - - return SUCCESS; -} diff --git a/src/clib/initialize_dust_yields.c b/src/clib/initialize_dust_yields.c new file mode 100644 index 00000000..5044c932 --- /dev/null +++ b/src/clib/initialize_dust_yields.c @@ -0,0 +1,4419 @@ +#include +#include +#include +#include +#include +#include "grackle_macros.h" +#include "grackle_types.h" +#include "grackle_chemistry_data.h" +#include "phys_constants.h" +#ifdef _OPENMP +#include +#endif + +int initialize_dust_yields(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units) +{ + +//-------kdMgSiO3 : Mg + SiO + 2H2O -> MgSiO3 + 2H2I +//-------kdAC : C -> AC + +//-------kdSiM : Si -> SiM +//-------kdFeM : Fe -> FeM +//-------kdMg2SiO4 : 2Mg + SiO + 3H2O -> Mg2SiO4 + 3H2I +//-------kdFe3O4 : 3Fe + 4H2O -> Fe3O4 + 4H2I +//-------kdSiO2D : SiO2 -> SiO2D +//-------kdMgO : Mg + H2O -> MgO + H2I +//-------kdFeS : Fe + S -> FeS +//-------kdAl2O3 : 2Al + 3H2O -> Al2O3 + 3H2I + +//-------kdreforg : 0.5CO + 0.5CH2 + 1.2N -> reforg (C:H:O:N = 1:1:0.5:1.2) +//-------kdvolorg : CO + 2H2I -> volorg (CH3OH) +//-------kdH2Oice : H2O -> H2Oice + + + double co_length_units, co_density_units; + if (my_units->comoving_coordinates == TRUE) { + co_length_units = my_units->length_units; + co_density_units = my_units->density_units; + } + else { + co_length_units = my_units->length_units * + my_units->a_value * my_units->a_units; + co_density_units = my_units->density_units / + POW(my_units->a_value * my_units->a_units, 3); + } + + int ispecies = my_chemistry->primordial_chemistry; + int igammah = my_chemistry->photoelectric_heating; + int idust = my_chemistry->h2_on_dust; + int idustall = my_chemistry->dust_chemistry; + int nratec = my_chemistry->NumberOfTemperatureBins; + double aye = my_units->a_value; + double temstart = my_chemistry->TemperatureStart; + double temend = my_chemistry->TemperatureEnd; + int casebrates = my_chemistry->CaseBRecombination; + int threebody = my_chemistry->three_body_rate; + double uxyz = co_length_units; + double uaye = my_units->a_units; + double urho = co_density_units; + double utim = my_units->time_units; + + int i,j,idt; + double logttt, ttt, tev, logtev, + xx, dum, tbase1, xbase1, kunit, coolunit, + dbase1, dlogtem, kunit_3bdy, cierate, + grain_coef, fgr, d_ttt, d_logttt, d_dlogtem, + ttt2, ttt300, d_ttt2, tk9, lambdaHI, lambdaHeII, + lambdaHeIII, grbeta; + double tm, HDLR, HDLV, lt, t3, lt3; + int anydust; +// +// Set flag for dust-related options +// + anydust = (idust > 0) || (idustall > 0); +// +// +// Get conversion units +// +// t/x/dbase1 is the number (z dependant) that converts from the +// dimensionless code units to physical units. Also, in the +// code aye = 1 at z=zinit, so to convert the usual a (=1 at z=0) +// to a~ (written in the code as aye), we use a = a~*[a] +// + tbase1 = utim; + xbase1 = uxyz/(aye*uaye); // uxyz is [x]*a + dbase1 = urho*pow(aye*uaye, 3);// urho is [dens]/a^3 +// +// 1) Set the dimensions of the (non-radiative) rate coefficients. +// Note that we have included the units that convert density to +// number density, so the rate equations should look like +// (in dimensionless units, hence the primes): +// +// d(d0~)/dt~ = k~ * d1~ * d2~ / a~^3 +// +// where k~ is the dimenionless rate coefficients and d0-2~ are three +// dimensionless densities (i.e. d = [dens]*d~) and a~ is the +// dimensionless expansion coefficient (see above). +// +// rate eqn : delta(n0) = k * n1 * n2 * dt / a^3 +// rate eqn units : [dens]/mh = k * [dens]/mh * [dens]/mh * [time] / [a]^3 +// rate eqn dimless: delta(n0~) = k~ * n1~ * n2~ * dt~ / a~^3 +// so: k = [k] * k~ where [k] = ( [a]^3 * mh ) / ( [dens] * [time] ) (~) +// reminder: the number densities here are normalized with [dens] which +// is not a constant (it has a factor a^3), so the number +// densities must be converted from comoving to proper. +// + kunit = (pow(uaye, 3) * mh) / (dbase1 * tbase1); + kunit_3bdy = kunit * (pow(uaye, 3) * mh) / dbase1; +// +// 2) Set the dimension of the cooling coefficients (including constants) +// (this equation has a rho because e is the specifi//energy, not +// energy/unit volume). +// delta(e) = L * n1 * n2 * dt / dens / a^3 +// [e] = L * [dens]/mh * [dens]/mh * [time] / [dens] / [a]^3 +// delta(e~) = L~ * n1~ * n2~ * dt~ / dens~ / a~^3 [~] +// so L = [L] * L~ where [L] = [e] * mh**2 * [a]^3 / ([dens] * [time]) [~] +// but [e] = ([a]*[x])**2 / [time]**2 and ([a] = 1 / (1 + zri) ) +// [L] = ([a]**5 * [x]**2 * mh**2) / ([dens] * [time]**3) +// + coolunit = (pow(uaye, 5) * pow(xbase1, 2) * pow(mh, 2)) / (pow(tbase1, 3) * dbase1); +// +// Note: some of the coffiecients have only one power of n. These +// do not have the /a^3 factor, also they have units +// [L1] = ([a]**2 * [x]**2 * mh) / [time]**3 +// = [L] * [dens] * [a]**3 / mh +// This is done through the dom variable in cool.src +// (some have three powers of n and they are different by the +// reciprocal of the above factor multiplying [L]). +// +// 3) the units for the radiative rate coefficients is just 1/[time] +// +// 4) Energy transfer from gas to dust grains, following equation 2.15 +// of Hollenbach & McKee (1989). +// Normalize to the HM89 dust to gas ratio. + fgr = 0.009387; + grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; +// +// Compute log spacing in temperature +// + ttt = temstart; + logttt = log(ttt); + dlogtem= (log(temend) - log(temstart))/(double)(nratec-1); +// +// Compute log spacing in dust temperature +// +// d_ttt = dtemstart; +// d_logttt = log(d_ttt); +// d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); + + my_rates->gr_N = calloc(2, sizeof(int)); + + if (ispecies == 0) + return SUCCESS; + +// printf("%13.5e %13.5e %13.5e\n" +// , tbase1 +// , xbase1 +// , dbase1 +// ); +// +// Initialize constants to tiny +// + int ifunc; + int NSN, NTd, Nfd, Nmom; + double Td0, fd0; + double dTd; + int iSN, iTd, imom, itab; + + NSN = 12; + my_rates->SN0_N = NSN; + + my_rates->SN0_XC = malloc(NSN * sizeof(double)); + my_rates->SN0_XO = malloc(NSN * sizeof(double)); + my_rates->SN0_XMg = malloc(NSN * sizeof(double)); + my_rates->SN0_XAl = malloc(NSN * sizeof(double)); + my_rates->SN0_XSi = malloc(NSN * sizeof(double)); + my_rates->SN0_XS = malloc(NSN * sizeof(double)); + my_rates->SN0_XFe = malloc(NSN * sizeof(double)); + + my_rates->SN0_fC = malloc(NSN * sizeof(double)); + my_rates->SN0_fO = malloc(NSN * sizeof(double)); + my_rates->SN0_fMg = malloc(NSN * sizeof(double)); + my_rates->SN0_fAl = malloc(NSN * sizeof(double)); + my_rates->SN0_fSi = malloc(NSN * sizeof(double)); + my_rates->SN0_fS = malloc(NSN * sizeof(double)); + my_rates->SN0_fFe = malloc(NSN * sizeof(double)); + + my_rates->SN0_fSiM = malloc(NSN * sizeof(double)); + my_rates->SN0_fFeM = malloc(NSN * sizeof(double)); + my_rates->SN0_fMg2SiO4 = malloc(NSN * sizeof(double)); + my_rates->SN0_fMgSiO3 = malloc(NSN * sizeof(double)); + my_rates->SN0_fFe3O4 = malloc(NSN * sizeof(double)); + my_rates->SN0_fAC = malloc(NSN * sizeof(double)); + my_rates->SN0_fSiO2D = malloc(NSN * sizeof(double)); + my_rates->SN0_fMgO = malloc(NSN * sizeof(double)); + my_rates->SN0_fFeS = malloc(NSN * sizeof(double)); + my_rates->SN0_fAl2O3 = malloc(NSN * sizeof(double)); + my_rates->SN0_freforg = malloc(NSN * sizeof(double)); + my_rates->SN0_fvolorg = malloc(NSN * sizeof(double)); + my_rates->SN0_fH2Oice = malloc(NSN * sizeof(double)); + + for(iSN = 0; iSN < NSN; iSN++) { + my_rates->SN0_XC [iSN] = 0.0; + my_rates->SN0_XO [iSN] = 0.0; + my_rates->SN0_XMg[iSN] = 0.0; + my_rates->SN0_XAl[iSN] = 0.0; + my_rates->SN0_XSi[iSN] = 0.0; + my_rates->SN0_XS [iSN] = 0.0; + my_rates->SN0_XFe[iSN] = 0.0; + + my_rates->SN0_fC [iSN] = 0.0; + my_rates->SN0_fO [iSN] = 0.0; + my_rates->SN0_fMg[iSN] = 0.0; + my_rates->SN0_fAl[iSN] = 0.0; + my_rates->SN0_fSi[iSN] = 0.0; + my_rates->SN0_fS [iSN] = 0.0; + my_rates->SN0_fFe[iSN] = 0.0; + + my_rates->SN0_fSiM [iSN] = 0.0; + my_rates->SN0_fFeM [iSN] = 0.0; + my_rates->SN0_fMg2SiO4 [iSN] = 0.0; + my_rates->SN0_fMgSiO3 [iSN] = 0.0; + my_rates->SN0_fFe3O4 [iSN] = 0.0; + my_rates->SN0_fAC [iSN] = 0.0; + my_rates->SN0_fSiO2D [iSN] = 0.0; + my_rates->SN0_fMgO [iSN] = 0.0; + my_rates->SN0_fFeS [iSN] = 0.0; + my_rates->SN0_fAl2O3 [iSN] = 0.0; + my_rates->SN0_freforg [iSN] = 0.0; + my_rates->SN0_fvolorg [iSN] = 0.0; + my_rates->SN0_fH2Oice [iSN] = 0.0; + } + + my_rates->SN0_r0SiM = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0FeM = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0Mg2SiO4 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0MgSiO3 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0Fe3O4 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0AC = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0SiO2D = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0MgO = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0FeS = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0Al2O3 = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0reforg = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0volorg = malloc(NSN * 3 * sizeof(double)); + my_rates->SN0_r0H2Oice = malloc(NSN * 3 * sizeof(double)); + + itab = 0; + for(iSN = 0; iSN < NSN; iSN++) { + for(imom = 0; imom < 3; imom++) { + my_rates->SN0_r0SiM [itab] = 0.0; + my_rates->SN0_r0FeM [itab] = 0.0; + my_rates->SN0_r0Mg2SiO4 [itab] = 0.0; + my_rates->SN0_r0MgSiO3 [itab] = 0.0; + my_rates->SN0_r0Fe3O4 [itab] = 0.0; + my_rates->SN0_r0AC [itab] = 0.0; + my_rates->SN0_r0SiO2D [itab] = 0.0; + my_rates->SN0_r0MgO [itab] = 0.0; + my_rates->SN0_r0FeS [itab] = 0.0; + my_rates->SN0_r0Al2O3 [itab] = 0.0; + my_rates->SN0_r0reforg [itab] = 0.0; + my_rates->SN0_r0volorg [itab] = 0.0; + my_rates->SN0_r0H2Oice [itab] = 0.0; + itab++; + } + } + + NTd = 35; + Td0 = 0.0000000; + dTd = 0.1000000; + Nmom = 4; + + my_rates->gr_Td = malloc(NTd * Nmom * sizeof(double)); + + my_rates->gr_Size = NTd * Nmom; + my_rates->gr_N[0] = Nmom; + my_rates->gr_N[1] = NTd; + my_rates->gr_dT = dTd; + for(iTd = 0; iTd < NTd; iTd++) + my_rates->gr_Td[iTd] = Td0 + (double)iTd * dTd; + + my_rates->SN0_kpSiM = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpFeM = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpMg2SiO4 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpMgSiO3 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpFe3O4 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpAC = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpSiO2D = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpMgO = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpFeS = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpAl2O3 = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpreforg = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpvolorg = malloc(NSN * Nmom * NTd * sizeof(double)); + my_rates->SN0_kpH2Oice = malloc(NSN * Nmom * NTd * sizeof(double)); + + itab = 0; + for(iSN = 0; iSN < NSN; iSN++) { + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab] = 0.0; + my_rates->SN0_kpFeM [itab] = 0.0; + my_rates->SN0_kpMg2SiO4 [itab] = 0.0; + my_rates->SN0_kpMgSiO3 [itab] = 0.0; + my_rates->SN0_kpFe3O4 [itab] = 0.0; + my_rates->SN0_kpAC [itab] = 0.0; + my_rates->SN0_kpSiO2D [itab] = 0.0; + my_rates->SN0_kpMgO [itab] = 0.0; + my_rates->SN0_kpFeS [itab] = 0.0; + my_rates->SN0_kpAl2O3 [itab] = 0.0; + my_rates->SN0_kpreforg [itab] = 0.0; + my_rates->SN0_kpvolorg [itab] = 0.0; + my_rates->SN0_kpH2Oice [itab] = 0.0; + itab++; + } + } + } + + ifunc = calc_rates_dust_loc ( 0, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C13 ( 1, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C20 ( 2, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C25 ( 3, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_C30 ( 4, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F13 ( 5, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F15 ( 6, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F50 ( 7, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_F80 ( 8, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_P170( 9, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_P200(10, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_Y19 (11, my_chemistry, my_rates, kunit, coolunit); + + return SUCCESS; +} + +int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 1.79042e-01; + my_rates->SN0_XO [iSN] = 5.11524e-01; + my_rates->SN0_XMg[iSN] = 3.46246e-02; + my_rates->SN0_XAl[iSN] = 3.07922e-03; + my_rates->SN0_XSi[iSN] = 3.76121e-02; + my_rates->SN0_XS [iSN] = 2.21374e-02; + my_rates->SN0_XFe[iSN] = 6.77017e-02; + + my_rates->SN0_fC [iSN] = 5.01317e-02; + my_rates->SN0_fO [iSN] = 2.78491e-01; + my_rates->SN0_fMg[iSN] = 0.00000e+00; + my_rates->SN0_fAl[iSN] = 3.07922e-03; + my_rates->SN0_fSi[iSN] = 3.50813e-03; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 1.66568e-04; + + my_rates->SN0_fFeM [iSN] = 1.35403e-02; + my_rates->SN0_fMg2SiO4 [iSN] = 1.36165e-01; + my_rates->SN0_fMgSiO3 [iSN] = 3.84003e-02; + my_rates->SN0_fFeS [iSN] = 3.04389e-02; + my_rates->SN0_freforg [iSN] = 1.86114e-01; + my_rates->SN0_fvolorg [iSN] = 3.81956e-02; + my_rates->SN0_fH2Oice [iSN] = 6.33011e-02; + + itab0 = 3 * iSN; + my_rates->SN0_r0FeM [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0FeS [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0reforg [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0volorg [itab0 + 0] = 8.33039e-07; + my_rates->SN0_r0H2Oice [itab0 + 0] = 8.33039e-07; + + my_rates->SN0_r0FeM [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0FeS [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0reforg [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0volorg [itab0 + 1] = 1.16161e-12; + my_rates->SN0_r0H2Oice [itab0 + 1] = 1.16161e-12; + + my_rates->SN0_r0FeM [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0FeS [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0reforg [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0volorg [itab0 + 2] = 8.21384e-18; + my_rates->SN0_r0H2Oice [itab0 + 2] = 8.21384e-18; + + NTd = 35; + Nmom = 4; + + double loc_kpFeM[] = + { 3.03937e-04, 1.23816e-09, 4.62094e-14, 3.72497e-18, + 5.33931e-04, 1.94666e-09, 6.42306e-14, 4.92267e-18, + 8.23085e-04, 2.82715e-09, 8.64655e-14, 6.40508e-18, + 1.18689e-03, 3.92926e-09, 1.14201e-13, 8.25547e-18, + 1.93090e-03, 5.86828e-09, 1.50433e-13, 1.02764e-17, + 2.95251e-03, 8.43657e-09, 1.95467e-13, 1.27089e-17, + 4.55033e-03, 1.22013e-08, 2.52591e-13, 1.54880e-17, + 7.04895e-03, 1.77533e-08, 3.26595e-13, 1.87358e-17, + 1.09337e-02, 2.59554e-08, 4.24054e-13, 2.26060e-17, + 1.67787e-02, 3.77909e-08, 5.51941e-13, 2.72576e-17, + 2.56790e-02, 5.50228e-08, 7.20688e-13, 3.28090e-17, + 3.89780e-02, 7.95600e-08, 9.39516e-13, 3.93285e-17, + 5.82741e-02, 1.13372e-07, 1.21633e-12, 4.68721e-17, + 8.58228e-02, 1.58873e-07, 1.55917e-12, 5.54857e-17, + 1.24511e-01, 2.18724e-07, 1.97549e-12, 6.52470e-17, + 1.78164e-01, 2.96038e-07, 2.47229e-12, 7.62244e-17, + 2.51965e-01, 3.94501e-07, 3.05495e-12, 8.84292e-17, + 3.53706e-01, 5.19228e-07, 3.72904e-12, 1.01872e-16, + 4.96690e-01, 6.79268e-07, 4.51008e-12, 1.16807e-16, + 7.06391e-01, 8.93298e-07, 5.44240e-12, 1.34078e-16, + 1.03345e+00, 1.19958e-06, 6.62440e-12, 1.55520e-16, + 1.58058e+00, 1.67481e-06, 8.24715e-12, 1.84604e-16, + 2.55750e+00, 2.47088e-06, 1.06606e-11, 2.27517e-16, + 4.39505e+00, 3.88891e-06, 1.44836e-11, 2.94492e-16, + 7.97338e+00, 6.52370e-06, 2.07697e-11, 4.00081e-16, + 1.50676e+01, 1.15419e-05, 3.12837e-11, 5.61771e-16, + 2.91750e+01, 2.11959e-05, 4.90431e-11, 7.99872e-16, + 5.69546e+01, 3.97177e-05, 7.93362e-11, 1.14279e-15, + 1.10473e+02, 7.47151e-05, 1.31340e-10, 1.63629e-15, + 2.10337e+02, 1.39130e-04, 2.20345e-10, 2.35251e-15, + 3.89661e+02, 2.53753e-04, 3.70677e-10, 3.39830e-15, + 6.99152e+02, 4.50456e-04, 6.19407e-10, 4.92457e-15, + 1.21457e+03, 7.76739e-04, 1.02057e-09, 7.13090e-15, + 2.05022e+03, 1.30302e-03, 1.64745e-09, 1.02322e-14, + 3.38793e+03, 2.13731e-03, 2.59306e-09, 1.43690e-14 }; + + double loc_kpMg2SiO4[] = + { 2.45237e-01, 1.46287e-07, 1.48927e-13, 1.14540e-18, + 3.08964e-01, 1.84301e-07, 1.87627e-13, 1.44311e-18, + 3.89192e-01, 2.32158e-07, 2.36348e-13, 1.81790e-18, + 4.90193e-01, 2.92406e-07, 2.97684e-13, 2.28974e-18, + 6.33568e-01, 3.77932e-07, 3.84757e-13, 2.95995e-18, + 8.28859e-01, 4.94426e-07, 5.03359e-13, 3.87306e-18, + 1.13002e+00, 6.74071e-07, 6.86261e-13, 5.28188e-18, + 1.63064e+00, 9.72699e-07, 9.90315e-13, 7.62608e-18, + 2.46680e+00, 1.47148e-06, 1.49820e-12, 1.15475e-17, + 3.79604e+00, 2.26439e-06, 2.30565e-12, 1.77932e-17, + 5.92492e+00, 3.53430e-06, 3.59906e-12, 2.78297e-17, + 9.23920e+00, 5.51134e-06, 5.61323e-12, 4.35401e-17, + 1.42293e+01, 8.48802e-06, 8.64701e-12, 6.73899e-17, + 2.16427e+01, 1.29103e-05, 1.31570e-11, 1.03293e-16, + 3.24523e+01, 1.93586e-05, 1.97391e-11, 1.56579e-16, + 4.78595e+01, 2.85497e-05, 2.91302e-11, 2.33879e-16, + 7.00593e+01, 4.17932e-05, 4.26757e-11, 3.46486e-16, + 1.06051e+02, 6.32653e-05, 6.46560e-11, 5.28640e-16, + 1.74267e+02, 1.03964e-04, 1.06329e-10, 8.68729e-16, + 3.02053e+02, 1.80203e-04, 1.84359e-10, 1.49313e-15, + 5.00593e+02, 2.98655e-04, 3.05537e-10, 2.44653e-15, + 7.45698e+02, 4.44894e-04, 4.55158e-10, 3.61190e-15, + 1.00149e+03, 5.97517e-04, 6.11446e-10, 4.82507e-15, + 1.23701e+03, 7.38051e-04, 7.55475e-10, 5.93849e-15, + 1.39749e+03, 8.33819e-04, 8.53626e-10, 6.68589e-15, + 1.41344e+03, 8.43342e-04, 8.63374e-10, 6.74095e-15, + 1.26599e+03, 7.55370e-04, 7.73283e-10, 6.02512e-15, + 1.01032e+03, 6.02819e-04, 6.17127e-10, 4.80541e-15, + 7.30148e+02, 4.35656e-04, 4.46054e-10, 3.47626e-15, + 4.87070e+02, 2.90623e-04, 2.97653e-10, 2.32554e-15, + 3.05625e+02, 1.82365e-04, 1.86919e-10, 1.46881e-15, + 1.84266e+02, 1.09966e-04, 1.12993e-10, 9.02608e-16, + 1.10340e+02, 6.58826e-05, 6.82482e-11, 5.72358e-16, + 6.91207e+01, 4.13300e-05, 4.36913e-11, 4.08010e-16, + 4.77899e+01, 2.86629e-05, 3.13943e-11, 3.40524e-16 }; + + double loc_kpMgSiO3[] = + { 5.12401e-02, 3.05654e-08, 3.11170e-14, 2.39327e-19, + 9.10229e-02, 5.42964e-08, 5.52765e-14, 4.25193e-19, + 1.41106e-01, 8.41719e-08, 8.56916e-14, 6.59185e-19, + 2.04158e-01, 1.21783e-07, 1.23982e-13, 9.53762e-19, + 3.33897e-01, 1.99174e-07, 2.02773e-13, 1.56024e-18, + 5.10947e-01, 3.04787e-07, 3.10298e-13, 2.38807e-18, + 7.83563e-01, 4.67406e-07, 4.75863e-13, 3.66337e-18, + 1.19854e+00, 7.14943e-07, 7.27902e-13, 5.60698e-18, + 1.85772e+00, 1.10816e-06, 1.12831e-12, 8.70099e-18, + 2.92247e+00, 1.74330e-06, 1.77515e-12, 1.37124e-17, + 4.74091e+00, 2.82803e-06, 2.88010e-12, 2.23096e-17, + 7.79816e+00, 4.65174e-06, 4.73847e-12, 3.68720e-17, + 1.27207e+01, 7.58818e-06, 7.73243e-12, 6.06033e-17, + 2.05556e+01, 1.22619e-05, 1.25020e-11, 9.90816e-17, + 3.30490e+01, 1.97147e-05, 2.01153e-11, 1.61650e-16, + 5.32277e+01, 3.17524e-05, 3.24225e-11, 2.63830e-16, + 8.64944e+01, 5.15982e-05, 5.27236e-11, 4.32162e-16, + 1.43144e+02, 8.53944e-05, 8.73076e-11, 7.16006e-16, + 2.41992e+02, 1.44367e-04, 1.47663e-10, 1.20379e-15, + 4.08980e+02, 2.43996e-04, 2.49602e-10, 2.01287e-15, + 6.57282e+02, 3.92138e-04, 4.01100e-10, 3.19447e-15, + 9.65951e+02, 5.76298e-04, 5.89371e-10, 4.64306e-15, + 1.30489e+03, 7.78527e-04, 7.96032e-10, 6.21292e-15, + 1.65692e+03, 9.88559e-04, 1.01028e-09, 7.80402e-15, + 1.95936e+03, 1.16899e-03, 1.19360e-09, 9.11030e-15, + 2.08639e+03, 1.24475e-03, 1.26965e-09, 9.58003e-15, + 1.95845e+03, 1.16840e-03, 1.19068e-09, 8.90255e-15, + 1.62353e+03, 9.68572e-04, 9.86379e-10, 7.32855e-15, + 1.20759e+03, 7.20421e-04, 7.33336e-10, 5.42763e-15, + 8.22295e+02, 4.90559e-04, 4.99228e-10, 3.68795e-15, + 5.22496e+02, 3.11708e-04, 3.17198e-10, 2.34267e-15, + 3.14915e+02, 1.87872e-04, 1.91211e-10, 1.41447e-15, + 1.82496e+02, 1.08876e-04, 1.10875e-10, 8.23864e-16, + 1.02901e+02, 6.13959e-05, 6.26109e-11, 4.69856e-16, + 5.73186e+01, 3.42174e-05, 3.50508e-11, 2.68356e-16 }; + + double loc_kpFeS[] = + { 1.20726e-01, 7.20182e-08, 7.35280e-14, 5.95267e-19, + 2.32766e-01, 1.38854e-07, 1.41735e-13, 1.14369e-18, + 3.73816e-01, 2.22995e-07, 2.27602e-13, 1.83408e-18, + 5.51388e-01, 3.28923e-07, 3.35702e-13, 2.70320e-18, + 8.55868e-01, 5.10557e-07, 5.21179e-13, 4.21168e-18, + 1.24954e+00, 7.45400e-07, 7.61051e-13, 6.17189e-18, + 1.78078e+00, 1.06231e-06, 1.08497e-12, 8.85200e-18, + 2.44607e+00, 1.45920e-06, 1.49119e-12, 1.23029e-17, + 3.21763e+00, 1.91949e-06, 1.96357e-12, 1.65254e-17, + 4.06334e+00, 2.42404e-06, 2.48333e-12, 2.14914e-17, + 4.90080e+00, 2.92371e-06, 3.00112e-12, 2.69365e-17, + 5.64261e+00, 3.36638e-06, 3.46359e-12, 3.23217e-17, + 6.21740e+00, 3.70948e-06, 3.82669e-12, 3.70749e-17, + 6.56246e+00, 3.91565e-06, 4.05361e-12, 4.08425e-17, + 6.75396e+00, 4.03063e-06, 4.20072e-12, 4.47151e-17, + 7.17709e+00, 4.28498e-06, 4.53461e-12, 5.31551e-17, + 8.60795e+00, 5.14313e-06, 5.58433e-12, 7.44632e-17, + 1.17764e+01, 7.04212e-06, 7.86423e-12, 1.17214e-16, + 1.64787e+01, 9.86444e-06, 1.14471e-11, 1.95038e-16, + 2.14143e+01, 1.28476e-05, 1.62848e-11, 3.61550e-16, + 2.51760e+01, 1.51720e-05, 2.28477e-11, 7.25431e-16, + 2.71833e+01, 1.64950e-05, 3.14267e-11, 1.35273e-15, + 2.77234e+01, 1.69657e-05, 4.09753e-11, 2.14916e-15, + 2.74221e+01, 1.69259e-05, 4.94400e-11, 2.89997e-15, + 2.68227e+01, 1.66816e-05, 5.53227e-11, 3.43309e-15, + 2.62247e+01, 1.64266e-05, 5.86985e-11, 3.72279e-15, + 2.58704e+01, 1.64543e-05, 6.22578e-11, 3.90038e-15, + 2.71342e+01, 1.84130e-05, 7.74409e-11, 4.33089e-15, + 3.69065e+01, 2.84578e-05, 1.28908e-10, 5.42457e-15, + 7.78838e+01, 6.43091e-05, 2.58063e-10, 7.39401e-15, + 1.96086e+02, 1.59699e-04, 5.23332e-10, 1.03910e-14, + 4.47749e+02, 3.52292e-04, 9.69286e-10, 1.44002e-14, + 8.75250e+02, 6.66973e-04, 1.60576e-09, 1.92445e-14, + 1.50099e+03, 1.11385e-03, 2.41814e-09, 2.47015e-14, + 2.33693e+03, 1.69566e-03, 3.38124e-09, 3.05222e-14 }; + + double loc_kpreforg[] = + { 4.68555e-02, 2.79499e-08, 2.84543e-14, 2.18837e-19, + 6.66016e-02, 3.97287e-08, 4.04457e-14, 3.11065e-19, + 9.14604e-02, 5.45574e-08, 5.55420e-14, 4.27173e-19, + 1.22756e-01, 7.32255e-08, 7.45471e-14, 5.73344e-19, + 2.39395e-01, 1.42802e-07, 1.45382e-13, 1.11857e-18, + 4.33638e-01, 2.58671e-07, 2.63349e-13, 2.02683e-18, + 8.54269e-01, 5.09583e-07, 5.18807e-13, 3.99441e-18, + 1.71749e+00, 1.02450e-06, 1.04308e-12, 8.03545e-18, + 3.29447e+00, 1.96520e-06, 2.00091e-12, 1.54275e-17, + 5.86107e+00, 3.49621e-06, 3.55997e-12, 2.74796e-17, + 9.98591e+00, 5.95675e-06, 6.06595e-12, 4.69112e-17, + 1.64428e+01, 9.80839e-06, 9.98976e-12, 7.74960e-17, + 2.63091e+01, 1.56939e-05, 1.59880e-11, 1.24634e-16, + 4.13343e+01, 2.46568e-05, 2.51287e-11, 1.97408e-16, + 6.41346e+01, 3.82579e-05, 3.90120e-11, 3.09791e-16, + 9.87636e+01, 5.89156e-05, 6.01167e-11, 4.83037e-16, + 1.51958e+02, 9.06488e-05, 9.25564e-11, 7.50644e-16, + 2.34417e+02, 1.39841e-04, 1.42858e-10, 1.16365e-15, + 3.57697e+02, 2.13387e-04, 2.18076e-10, 1.77561e-15, + 5.28819e+02, 3.15479e-04, 3.22528e-10, 2.61825e-15, + 7.52235e+02, 4.48774e-04, 4.59023e-10, 3.71332e-15, + 1.02632e+03, 6.12308e-04, 6.26695e-10, 5.05587e-15, + 1.32111e+03, 7.88218e-04, 8.07423e-10, 6.50989e-15, + 1.57574e+03, 9.40185e-04, 9.64291e-10, 7.80218e-15, + 1.73868e+03, 1.03748e-03, 1.06621e-09, 8.71453e-15, + 1.80162e+03, 1.07516e-03, 1.10855e-09, 9.23861e-15, + 1.79360e+03, 1.07058e-03, 1.10965e-09, 9.55041e-15, + 1.76388e+03, 1.05316e-03, 1.10040e-09, 9.92949e-15, + 1.76147e+03, 1.05218e-03, 1.11104e-09, 1.06225e-14, + 1.80062e+03, 1.07614e-03, 1.14939e-09, 1.16303e-14, + 1.85114e+03, 1.10702e-03, 1.19518e-09, 1.26854e-14, + 1.87614e+03, 1.12283e-03, 1.22470e-09, 1.35171e-14, + 1.86911e+03, 1.11985e-03, 1.23456e-09, 1.40796e-14, + 1.85783e+03, 1.11511e-03, 1.24487e-09, 1.45610e-14, + 1.90737e+03, 1.14893e-03, 1.30468e-09, 1.53873e-14 }; + + double loc_kpvolorg[] = + { 7.02832e-02, 4.19249e-08, 4.26814e-14, 3.28255e-19, + 9.99024e-02, 5.95931e-08, 6.06685e-14, 4.66597e-19, + 1.37191e-01, 8.18361e-08, 8.33130e-14, 6.40759e-19, + 1.84134e-01, 1.09838e-07, 1.11821e-13, 8.60016e-19, + 3.59093e-01, 2.14204e-07, 2.18074e-13, 1.67786e-18, + 6.50459e-01, 3.88007e-07, 3.95023e-13, 3.04025e-18, + 1.28140e+00, 7.64376e-07, 7.78212e-13, 5.99162e-18, + 2.57622e+00, 1.53675e-06, 1.56462e-12, 1.20532e-17, + 4.94170e+00, 2.94779e-06, 3.00137e-12, 2.31413e-17, + 8.79162e+00, 5.24433e-06, 5.33996e-12, 4.12194e-17, + 1.49789e+01, 8.93514e-06, 9.09893e-12, 7.03669e-17, + 2.46641e+01, 1.47126e-05, 1.49846e-11, 1.16244e-16, + 3.94637e+01, 2.35409e-05, 2.39820e-11, 1.86951e-16, + 6.20013e+01, 3.69851e-05, 3.76930e-11, 2.96113e-16, + 9.62020e+01, 5.73870e-05, 5.85180e-11, 4.64688e-16, + 1.48145e+02, 8.83735e-05, 9.01751e-11, 7.24557e-16, + 2.27937e+02, 1.35973e-04, 1.38835e-10, 1.12597e-15, + 3.51626e+02, 2.09762e-04, 2.14288e-10, 1.74548e-15, + 5.36545e+02, 3.20081e-04, 3.27114e-10, 2.66341e-15, + 7.93228e+02, 4.73218e-04, 4.83793e-10, 3.92738e-15, + 1.12835e+03, 6.73161e-04, 6.88534e-10, 5.56999e-15, + 1.53947e+03, 9.18463e-04, 9.40042e-10, 7.58380e-15, + 1.98167e+03, 1.18233e-03, 1.21114e-09, 9.76484e-15, + 2.36362e+03, 1.41028e-03, 1.44644e-09, 1.17033e-14, + 2.60802e+03, 1.55622e-03, 1.59931e-09, 1.30718e-14, + 2.70242e+03, 1.61274e-03, 1.66283e-09, 1.38579e-14, + 2.69039e+03, 1.60586e-03, 1.66448e-09, 1.43256e-14, + 2.64583e+03, 1.57974e-03, 1.65060e-09, 1.48942e-14, + 2.64222e+03, 1.57827e-03, 1.66657e-09, 1.59338e-14, + 2.70093e+03, 1.61421e-03, 1.72408e-09, 1.74454e-14, + 2.77670e+03, 1.66053e-03, 1.79277e-09, 1.90281e-14, + 2.81420e+03, 1.68424e-03, 1.83704e-09, 2.02756e-14, + 2.80366e+03, 1.67977e-03, 1.85184e-09, 2.11194e-14, + 2.78675e+03, 1.67267e-03, 1.86731e-09, 2.18416e-14, + 2.86105e+03, 1.72339e-03, 1.95702e-09, 2.30809e-14 }; + + double loc_kpH2Oice[] = + { 6.30862e-02, 3.76318e-08, 3.83108e-14, 2.94648e-19, + 1.09691e-01, 6.54321e-08, 6.66131e-14, 5.12363e-19, + 1.68363e-01, 1.00431e-07, 1.02243e-13, 7.86449e-19, + 2.42226e-01, 1.44491e-07, 1.47099e-13, 1.13150e-18, + 3.92991e-01, 2.34424e-07, 2.38657e-13, 1.83595e-18, + 6.03026e-01, 3.59713e-07, 3.66210e-13, 2.81745e-18, + 9.41509e-01, 5.61623e-07, 5.71771e-13, 4.39959e-18, + 1.54206e+00, 9.19862e-07, 9.36500e-13, 7.20849e-18, + 2.75198e+00, 1.64160e-06, 1.67135e-12, 1.28735e-17, + 5.12965e+00, 3.05991e-06, 3.11550e-12, 2.40170e-17, + 9.67703e+00, 5.77249e-06, 5.87767e-12, 4.53565e-17, + 1.70842e+01, 1.01910e-05, 1.03775e-11, 8.02010e-17, + 2.87858e+01, 1.71712e-05, 1.74882e-11, 1.35552e-16, + 5.22985e+01, 3.11971e-05, 3.17818e-11, 2.47506e-16, + 1.08421e+02, 6.46756e-05, 6.59042e-11, 5.15083e-16, + 2.29694e+02, 1.37018e-04, 1.39634e-10, 1.09171e-15, + 4.35888e+02, 2.60019e-04, 2.64976e-10, 2.06803e-15, + 6.94501e+02, 4.14288e-04, 4.22159e-10, 3.28761e-15, + 9.21763e+02, 5.49857e-04, 5.60297e-10, 4.35726e-15, + 1.06208e+03, 6.33565e-04, 6.45702e-10, 5.02330e-15, + 1.17460e+03, 7.00699e-04, 7.14492e-10, 5.57174e-15, + 1.41297e+03, 8.42922e-04, 8.60130e-10, 6.71698e-15, + 1.86068e+03, 1.11004e-03, 1.13311e-09, 8.82123e-15, + 2.38031e+03, 1.42005e-03, 1.44954e-09, 1.12234e-14, + 2.71131e+03, 1.61753e-03, 1.65107e-09, 1.27373e-14, + 2.72120e+03, 1.62346e-03, 1.65757e-09, 1.27900e-14, + 2.53189e+03, 1.51058e-03, 1.54284e-09, 1.19191e-14, + 2.48249e+03, 1.48118e-03, 1.51103e-09, 1.15227e-14, + 2.89111e+03, 1.72503e-03, 1.75260e-09, 1.28501e-14, + 3.66301e+03, 2.18553e-03, 2.21015e-09, 1.55022e-14, + 4.27842e+03, 2.55260e-03, 2.57302e-09, 1.74959e-14, + 4.29745e+03, 2.56387e-03, 2.57944e-09, 1.72213e-14, + 3.71668e+03, 2.21732e-03, 2.22839e-09, 1.47266e-14, + 2.83563e+03, 1.69168e-03, 1.69914e-09, 1.11685e-14, + 1.96048e+03, 1.16958e-03, 1.17438e-09, 7.69912e-15 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpFeM [itab0] = loc_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = loc_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = loc_kpMgSiO3 [itab]; + my_rates->SN0_kpFeS [itab0] = loc_kpFeS [itab]; + my_rates->SN0_kpreforg [itab0] = loc_kpreforg [itab]; + my_rates->SN0_kpvolorg [itab0] = loc_kpvolorg [itab]; + my_rates->SN0_kpH2Oice [itab0] = loc_kpH2Oice [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_C13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 2.65314e-01; + my_rates->SN0_XO [iSN] = 3.00982e-01; + my_rates->SN0_XMg[iSN] = 3.06651e-02; + my_rates->SN0_XAl[iSN] = 2.47296e-04; + my_rates->SN0_XSi[iSN] = 6.38319e-02; + my_rates->SN0_XS [iSN] = 3.40910e-02; + my_rates->SN0_XFe[iSN] = 9.62448e-02; + + my_rates->SN0_fC [iSN] = 2.16731e-01; + my_rates->SN0_fO [iSN] = 2.99231e-01; + my_rates->SN0_fMg[iSN] = 3.03586e-02; + my_rates->SN0_fAl[iSN] = 2.47296e-04; + my_rates->SN0_fSi[iSN] = 4.59041e-02; + my_rates->SN0_fS [iSN] = 3.40903e-02; + my_rates->SN0_fFe[iSN] = 7.22586e-02; + + my_rates->SN0_fSiM [iSN] = 1.65746e-02; + my_rates->SN0_fFeM [iSN] = 2.39849e-02; + my_rates->SN0_fMg2SiO4 [iSN] = 8.69522e-04; + my_rates->SN0_fMgSiO3 [iSN] = 2.87802e-06; + my_rates->SN0_fAC [iSN] = 4.85826e-02; + my_rates->SN0_fSiO2D [iSN] = 2.52534e-03; + my_rates->SN0_fMgO [iSN] = 1.28672e-05; + my_rates->SN0_fFeS [iSN] = 2.09730e-06; + + itab0 = 3 * iSN; + my_rates->SN0_r0SiM [itab0 + 0] = 1.68557e-06; + my_rates->SN0_r0FeM [itab0 + 0] = 4.62542e-06; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.82163e-06; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 7.26303e-07; + my_rates->SN0_r0AC [itab0 + 0] = 4.82296e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.33530e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 1.59029e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 6.16010e-07; + + my_rates->SN0_r0SiM [itab0 + 1] = 9.75226e-12; + my_rates->SN0_r0FeM [itab0 + 1] = 3.82292e-11; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 5.83823e-12; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 7.49856e-13; + my_rates->SN0_r0AC [itab0 + 1] = 3.91353e-11; + my_rates->SN0_r0SiO2D [itab0 + 1] = 5.91862e-12; + my_rates->SN0_r0MgO [itab0 + 1] = 7.21459e-12; + my_rates->SN0_r0FeS [itab0 + 1] = 4.56500e-13; + + my_rates->SN0_r0SiM [itab0 + 2] = 1.74046e-16; + my_rates->SN0_r0FeM [itab0 + 2] = 4.68445e-16; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 3.61356e-17; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.57511e-18; + my_rates->SN0_r0AC [itab0 + 2] = 5.15140e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 5.31739e-17; + my_rates->SN0_r0MgO [itab0 + 2] = 4.84120e-17; + my_rates->SN0_r0FeS [itab0 + 2] = 4.16699e-19; + + NTd = 35; + Nmom = 4; + + double C13_kpSiM[] = + { 1.54619e-01, 2.60128e-07, 1.49475e-12, 2.65148e-17, + 1.94656e-01, 3.27554e-07, 1.88361e-12, 3.34351e-17, + 2.45059e-01, 4.12439e-07, 2.37316e-12, 4.21472e-17, + 3.08513e-01, 5.19301e-07, 2.98947e-12, 5.31150e-17, + 3.88404e-01, 6.53894e-07, 3.76675e-12, 6.69643e-17, + 4.88982e-01, 8.23350e-07, 4.74559e-12, 8.44087e-17, + 6.15605e-01, 1.03673e-06, 5.97899e-12, 1.06403e-16, + 7.75006e-01, 1.30539e-06, 7.53301e-12, 1.34131e-16, + 9.75366e-01, 1.64315e-06, 9.48791e-12, 1.69031e-16, + 1.22493e+00, 2.06392e-06, 1.19246e-11, 2.12553e-16, + 1.52116e+00, 2.56344e-06, 1.48192e-11, 2.64285e-16, + 1.83681e+00, 3.09586e-06, 1.79072e-11, 3.19511e-16, + 2.15662e+00, 3.63549e-06, 2.10413e-11, 3.75635e-16, + 2.55502e+00, 4.30820e-06, 2.49580e-11, 4.45921e-16, + 3.22790e+00, 5.44497e-06, 3.15890e-11, 5.65115e-16, + 4.33126e+00, 7.30995e-06, 4.24882e-11, 7.61352e-16, + 5.81498e+00, 9.82030e-06, 5.72103e-11, 1.02723e-15, + 7.48294e+00, 1.26484e-05, 7.39233e-11, 1.33106e-15, + 9.21324e+00, 1.55973e-05, 9.16644e-11, 1.65851e-15, + 1.11943e+01, 1.90119e-05, 1.13021e-10, 2.06536e-15, + 1.39990e+01, 2.39150e-05, 1.45136e-10, 2.69938e-15, + 1.78867e+01, 3.08010e-05, 1.92146e-10, 3.65687e-15, + 2.17798e+01, 3.79266e-05, 2.45744e-10, 4.82338e-15, + 2.38104e+01, 4.23268e-05, 2.93339e-10, 6.06677e-15, + 2.31200e+01, 4.26489e-05, 3.30423e-10, 7.40538e-15, + 2.05061e+01, 3.98990e-05, 3.56330e-10, 8.76054e-15, + 1.74011e+01, 3.59849e-05, 3.69684e-10, 9.86673e-15, + 1.47227e+01, 3.22080e-05, 3.69774e-10, 1.04731e-14, + 1.27456e+01, 2.91368e-05, 3.59951e-10, 1.05598e-14, + 1.18944e+01, 2.82426e-05, 3.62521e-10, 1.07315e-14, + 1.43878e+01, 3.74123e-05, 4.87177e-10, 1.37994e-14, + 2.85377e+01, 9.23385e-05, 1.20077e-09, 3.00478e-14, + 7.93256e+01, 3.11569e-04, 3.91124e-09, 8.56317e-14, + 2.33021e+02, 9.78251e-04, 1.15601e-08, 2.28453e-13, + 6.42052e+02, 2.55294e-03, 2.77058e-08, 5.06000e-13 }; + + double C13_kpFeM[] = + { 5.88921e-03, 6.87770e-08, 1.06227e-12, 2.02349e-17, + 1.01153e-02, 1.15444e-07, 1.74157e-12, 3.24501e-17, + 1.53919e-02, 1.73359e-07, 2.57952e-12, 4.74426e-17, + 2.20096e-02, 2.45791e-07, 3.62468e-12, 6.61001e-17, + 3.50047e-02, 3.82752e-07, 5.51942e-12, 9.85221e-17, + 5.25286e-02, 5.65069e-07, 8.00632e-12, 1.40508e-16, + 7.91090e-02, 8.36026e-07, 1.16179e-11, 2.00078e-16, + 1.19191e-01, 1.23677e-06, 1.68430e-11, 2.84365e-16, + 1.79251e-01, 1.82633e-06, 2.43704e-11, 4.03226e-16, + 2.66584e-01, 2.66955e-06, 3.49349e-11, 5.66851e-16, + 3.94058e-01, 3.87941e-06, 4.97989e-11, 7.92464e-16, + 5.74681e-01, 5.56462e-06, 7.01108e-11, 1.09474e-15, + 8.20409e-01, 7.81996e-06, 9.68130e-11, 1.48491e-15, + 1.14378e+00, 1.07400e-05, 1.30804e-10, 1.97313e-15, + 1.55566e+00, 1.44006e-05, 1.72756e-10, 2.56649e-15, + 2.06561e+00, 1.88620e-05, 2.23158e-10, 3.26978e-15, + 2.68069e+00, 2.41572e-05, 2.82187e-10, 4.08370e-15, + 3.40683e+00, 3.03006e-05, 3.49792e-10, 5.00618e-15, + 4.25797e+00, 3.73606e-05, 4.26499e-10, 6.04358e-15, + 5.27551e+00, 4.56092e-05, 5.14976e-10, 7.23179e-15, + 6.55438e+00, 5.57066e-05, 6.21908e-10, 8.66078e-15, + 8.27812e+00, 6.89310e-05, 7.60263e-10, 1.05052e-14, + 1.07753e+01, 8.75306e-05, 9.52770e-10, 1.30714e-14, + 1.46156e+01, 1.15279e-04, 1.23703e-09, 1.68635e-14, + 2.07765e+01, 1.58349e-04, 1.67242e-09, 2.26556e-14, + 3.09403e+01, 2.26776e-04, 2.35074e-09, 3.15878e-14, + 4.80249e+01, 3.37152e-04, 3.41710e-09, 4.53799e-14, + 7.70965e+01, 5.17359e-04, 5.10858e-09, 6.67630e-14, + 1.26831e+02, 8.14201e-04, 7.81618e-09, 1.00160e-13, + 2.11638e+02, 1.30438e-03, 1.21704e-08, 1.52564e-13, + 3.54644e+02, 2.11006e-03, 1.91598e-08, 2.34688e-13, + 5.91556e+02, 3.41851e-03, 3.02724e-08, 3.62228e-13, + 9.74370e+02, 5.49677e-03, 4.75739e-08, 5.56235e-13, + 1.56930e+03, 8.65788e-03, 7.33192e-08, 8.38100e-13, + 2.44406e+03, 1.31389e-02, 1.08763e-07, 1.21599e-12 }; + + double C13_kpMg2SiO4[] = + { 1.05240e-01, 1.91709e-07, 6.14415e-13, 3.80291e-18, + 1.32588e-01, 2.41526e-07, 7.74078e-13, 4.79114e-18, + 1.67016e-01, 3.04243e-07, 9.75080e-13, 6.03524e-18, + 2.10360e-01, 3.83198e-07, 1.22813e-12, 7.60148e-18, + 2.71887e-01, 4.95279e-07, 1.58734e-12, 9.82485e-18, + 3.55694e-01, 6.47944e-07, 2.07663e-12, 1.28533e-17, + 4.84932e-01, 8.83369e-07, 2.83116e-12, 1.75235e-17, + 6.99767e-01, 1.27472e-06, 4.08543e-12, 2.52870e-17, + 1.05860e+00, 1.92838e-06, 6.18042e-12, 3.82543e-17, + 1.62902e+00, 2.96748e-06, 9.51075e-12, 5.88683e-17, + 2.54260e+00, 4.63171e-06, 1.48447e-11, 9.18851e-17, + 3.96490e+00, 7.22268e-06, 2.31492e-11, 1.43293e-16, + 6.10635e+00, 1.11237e-05, 3.56530e-11, 2.20699e-16, + 9.28776e+00, 1.69193e-05, 5.42303e-11, 3.35716e-16, + 1.39267e+01, 2.53704e-05, 8.13220e-11, 5.03475e-16, + 2.05388e+01, 3.74163e-05, 1.19943e-10, 7.42685e-16, + 3.00662e+01, 5.47749e-05, 1.75612e-10, 1.08767e-15, + 4.55134e+01, 8.29222e-05, 2.65919e-10, 1.64778e-15, + 7.47928e+01, 1.36281e-04, 4.37190e-10, 2.71088e-15, + 1.29641e+02, 2.36241e-04, 7.58090e-10, 4.70339e-15, + 2.14861e+02, 3.91558e-04, 1.25676e-09, 7.80036e-15, + 3.20074e+02, 5.83333e-04, 1.87266e-09, 1.16272e-14, + 4.29885e+02, 7.83522e-04, 2.51590e-09, 1.56273e-14, + 5.31008e+02, 9.67906e-04, 3.10866e-09, 1.93168e-14, + 5.99926e+02, 1.09359e-03, 3.51289e-09, 2.18342e-14, + 6.06790e+02, 1.10614e-03, 3.55349e-09, 2.20891e-14, + 5.43501e+02, 9.90793e-04, 3.18304e-09, 1.97873e-14, + 4.33743e+02, 7.90717e-04, 2.54035e-09, 1.57927e-14, + 3.13466e+02, 5.71463e-04, 1.83604e-09, 1.14151e-14, + 2.09115e+02, 3.81238e-04, 1.22500e-09, 7.61738e-15, + 1.31224e+02, 2.39260e-04, 7.69004e-10, 4.78403e-15, + 7.91470e+01, 1.44373e-04, 4.64502e-10, 2.89404e-15, + 4.74663e+01, 8.67304e-05, 2.80053e-10, 1.75354e-15, + 2.98668e+01, 5.48299e-05, 1.78713e-10, 1.13252e-15, + 2.08636e+01, 3.86952e-05, 1.28439e-10, 8.30592e-16 }; + + double C13_kpMgSiO3[] = + { 2.19890e-02, 1.59707e-08, 1.64886e-14, 3.46350e-20, + 3.90612e-02, 2.83703e-08, 2.92903e-14, 6.15261e-20, + 6.05539e-02, 4.39805e-08, 4.54068e-14, 9.53799e-20, + 8.76116e-02, 6.36326e-08, 6.56961e-14, 1.37999e-19, + 1.43288e-01, 1.04070e-07, 1.07445e-13, 2.25699e-19, + 2.19266e-01, 1.59254e-07, 1.64418e-13, 3.45380e-19, + 3.36256e-01, 2.44223e-07, 2.52144e-13, 5.29662e-19, + 5.14336e-01, 3.73564e-07, 3.85679e-13, 8.10191e-19, + 7.97216e-01, 5.79021e-07, 5.97800e-13, 1.25585e-18, + 1.25414e+00, 9.10886e-07, 9.40430e-13, 1.97579e-18, + 2.03450e+00, 1.47766e-06, 1.52560e-12, 3.20555e-18, + 3.34648e+00, 2.43056e-06, 2.50942e-12, 5.27367e-18, + 5.45894e+00, 3.96485e-06, 4.09354e-12, 8.60504e-18, + 8.82118e+00, 6.40687e-06, 6.61493e-12, 1.39111e-17, + 1.41825e+01, 1.03009e-05, 1.06356e-11, 2.23816e-17, + 2.28420e+01, 1.65903e-05, 1.71302e-11, 3.60870e-17, + 3.71180e+01, 2.69593e-05, 2.78383e-11, 5.87421e-17, + 6.14285e+01, 4.46166e-05, 4.60756e-11, 9.74574e-17, + 1.03848e+02, 7.54274e-05, 7.79023e-11, 1.65248e-16, + 1.75510e+02, 1.27478e-04, 1.31675e-10, 2.80026e-16, + 2.82066e+02, 2.04875e-04, 2.11635e-10, 4.50867e-16, + 4.14529e+02, 3.01090e-04, 3.11041e-10, 6.63478e-16, + 5.59986e+02, 4.06746e-04, 4.20208e-10, 8.97036e-16, + 7.11059e+02, 5.16484e-04, 5.33582e-10, 1.13854e-15, + 8.40851e+02, 6.10764e-04, 6.30953e-10, 1.34372e-15, + 8.95368e+02, 6.50365e-04, 6.71811e-10, 1.42700e-15, + 8.40461e+02, 6.10482e-04, 6.30563e-10, 1.33611e-15, + 6.96732e+02, 5.06082e-04, 5.22696e-10, 1.10542e-15, + 5.18234e+02, 3.76427e-04, 3.88766e-10, 8.21088e-16, + 3.52885e+02, 2.56323e-04, 2.64719e-10, 5.58648e-16, + 2.24228e+02, 1.62872e-04, 1.68207e-10, 3.54873e-16, + 1.35145e+02, 9.81654e-05, 1.01382e-10, 2.13970e-16, + 7.83182e+01, 5.68892e-05, 5.87587e-11, 1.24192e-16, + 4.41610e+01, 3.20799e-05, 3.31421e-11, 7.03026e-17, + 2.46026e+01, 1.78814e-05, 1.84973e-11, 3.95672e-17 }; + + double C13_kpAC[] = + { 3.27960e-01, 1.58173e-06, 1.28346e-11, 1.68940e-16, + 4.38754e-01, 2.11613e-06, 1.71717e-11, 2.26045e-16, + 5.78236e-01, 2.78890e-06, 2.26319e-11, 2.97935e-16, + 7.53833e-01, 3.63586e-06, 2.95057e-11, 3.88440e-16, + 1.04018e+00, 5.01714e-06, 4.07179e-11, 5.36095e-16, + 1.41744e+00, 6.83702e-06, 5.54910e-11, 7.30661e-16, + 1.95305e+00, 9.42082e-06, 7.64677e-11, 1.00698e-15, + 2.71551e+00, 1.30993e-05, 1.06337e-10, 1.40054e-15, + 3.79716e+00, 1.83183e-05, 1.48729e-10, 1.95931e-15, + 5.29823e+00, 2.55621e-05, 2.07584e-10, 2.73540e-15, + 7.37977e+00, 3.56090e-05, 2.89250e-10, 3.81296e-15, + 1.02196e+01, 4.93202e-05, 4.00773e-10, 5.28580e-15, + 1.40471e+01, 6.78071e-05, 5.51275e-10, 7.27585e-15, + 1.92118e+01, 9.27674e-05, 7.54736e-10, 9.97084e-15, + 2.61798e+01, 1.26469e-04, 1.02994e-09, 1.36251e-14, + 3.55647e+01, 1.71912e-04, 1.40197e-09, 1.85822e-14, + 4.82256e+01, 2.33320e-04, 1.90655e-09, 2.53388e-14, + 6.54391e+01, 3.17003e-04, 2.59771e-09, 3.46585e-14, + 8.90003e+01, 4.31918e-04, 3.55359e-09, 4.76706e-14, + 1.21150e+02, 5.89447e-04, 4.87725e-09, 6.59296e-14, + 1.64482e+02, 8.03274e-04, 6.70152e-09, 9.15912e-14, + 2.22238e+02, 1.09138e-03, 9.21653e-09, 1.27994e-13, + 2.99304e+02, 1.48143e-03, 1.27247e-08, 1.80612e-13, + 4.02975e+02, 2.01378e-03, 1.76517e-08, 2.56967e-13, + 5.41945e+02, 2.73383e-03, 2.44284e-08, 3.63965e-13, + 7.24087e+02, 3.67841e-03, 3.33149e-08, 5.04207e-13, + 9.57733e+02, 4.88178e-03, 4.44353e-08, 6.76055e-13, + 1.25789e+03, 6.40887e-03, 5.80974e-08, 8.78814e-13, + 1.65268e+03, 8.39077e-03, 7.51368e-08, 1.11835e-12, + 2.18798e+03, 1.10499e-02, 9.71231e-08, 1.40975e-12, + 2.93400e+03, 1.47364e-02, 1.26617e-07, 1.77953e-12, + 3.99924e+03, 2.00041e-02, 1.67709e-07, 2.27029e-12, + 5.55224e+03, 2.77223e-02, 2.26777e-07, 2.94699e-12, + 7.83754e+03, 3.91330e-02, 3.12657e-07, 3.89444e-12, + 1.11477e+04, 5.56050e-02, 4.34205e-07, 5.18557e-12 }; + + double C13_kpSiO2D[] = + { 7.60358e-02, 1.01529e-07, 4.49989e-13, 4.04236e-18, + 9.07205e-02, 1.21137e-07, 5.36902e-13, 4.82320e-18, + 1.09207e-01, 1.45823e-07, 6.46320e-13, 5.80621e-18, + 1.32481e-01, 1.76900e-07, 7.84068e-13, 7.04376e-18, + 1.58907e-01, 2.12188e-07, 9.40480e-13, 8.44905e-18, + 1.91565e-01, 2.55795e-07, 1.13377e-12, 1.01857e-17, + 2.30490e-01, 3.07773e-07, 1.36416e-12, 1.22557e-17, + 2.76795e-01, 3.69605e-07, 1.63824e-12, 1.47181e-17, + 3.33074e-01, 4.44757e-07, 1.97136e-12, 1.77112e-17, + 4.05326e-01, 5.41239e-07, 2.39905e-12, 2.15541e-17, + 5.08162e-01, 6.78559e-07, 3.00776e-12, 2.70236e-17, + 6.72474e-01, 8.97974e-07, 3.98043e-12, 3.57640e-17, + 9.48554e-01, 1.26665e-06, 5.61486e-12, 5.04526e-17, + 1.41789e+00, 1.89344e-06, 8.39396e-12, 7.54321e-17, + 2.19504e+00, 2.93130e-06, 1.29962e-11, 1.16808e-16, + 3.46727e+00, 4.63056e-06, 2.05341e-11, 1.84616e-16, + 5.76879e+00, 7.70562e-06, 3.41883e-11, 3.07633e-16, + 1.17206e+01, 1.56620e-05, 6.95719e-11, 6.27184e-16, + 3.16503e+01, 4.23092e-05, 1.88132e-10, 1.69866e-15, + 8.68466e+01, 1.16104e-04, 5.16371e-10, 4.66366e-15, + 1.92342e+02, 2.57132e-04, 1.14345e-09, 1.03252e-14, + 3.36302e+02, 4.49562e-04, 1.99868e-09, 1.80397e-14, + 5.05933e+02, 6.76162e-04, 3.00294e-09, 2.70549e-14, + 7.20757e+02, 9.62603e-04, 4.26374e-09, 3.82441e-14, + 9.77487e+02, 1.30417e-03, 5.75586e-09, 5.13190e-14, + 1.18647e+03, 1.58150e-03, 6.95698e-09, 6.16931e-14, + 1.23844e+03, 1.64960e-03, 7.23901e-09, 6.39380e-14, + 1.11176e+03, 1.48010e-03, 6.48454e-09, 5.71201e-14, + 8.76276e+02, 1.16622e-03, 5.10394e-09, 4.48799e-14, + 6.22103e+02, 8.27770e-04, 3.62020e-09, 3.17970e-14, + 4.07211e+02, 5.41759e-04, 2.36830e-09, 2.07862e-14, + 2.50522e+02, 3.33268e-04, 1.45648e-09, 1.27774e-14, + 1.47042e+02, 1.95598e-04, 8.54671e-10, 7.49580e-15, + 8.32958e+01, 1.10803e-04, 4.84133e-10, 4.24560e-15, + 4.59515e+01, 6.11325e-05, 2.67142e-10, 2.34298e-15 }; + + double C13_kpMgO[] = + { 2.25390e-04, 3.58434e-10, 1.62608e-15, 1.09114e-20, + 4.04968e-04, 6.44015e-10, 2.92166e-15, 1.96051e-20, + 6.31043e-04, 1.00354e-09, 4.55270e-15, 3.05498e-20, + 9.15654e-04, 1.45615e-09, 6.60605e-15, 4.43284e-20, + 1.52197e-03, 2.42038e-09, 1.09804e-14, 7.36816e-20, + 2.37407e-03, 3.77546e-09, 1.71280e-14, 1.14934e-19, + 3.77208e-03, 5.99871e-09, 2.72141e-14, 1.82615e-19, + 6.14347e-03, 9.76990e-09, 4.43228e-14, 2.97421e-19, + 1.01907e-02, 1.62062e-08, 7.35223e-14, 4.93362e-19, + 1.68896e-02, 2.68594e-08, 1.21853e-13, 8.17686e-19, + 2.96122e-02, 4.70930e-08, 2.13650e-13, 1.43371e-18, + 6.10599e-02, 9.71067e-08, 4.40563e-13, 2.95653e-18, + 1.43395e-01, 2.28052e-07, 1.03468e-12, 6.94381e-18, + 3.27370e-01, 5.20656e-07, 2.36231e-12, 1.58544e-17, + 6.39417e-01, 1.01697e-06, 4.61437e-12, 3.09706e-17, + 1.05137e+00, 1.67234e-06, 7.58927e-12, 5.09499e-17, + 1.55802e+00, 2.48015e-06, 1.12675e-11, 7.57604e-17, + 2.94085e+00, 4.69147e-06, 2.13703e-11, 1.44197e-16, + 1.32769e+01, 2.11739e-05, 9.63657e-11, 6.49212e-16, + 7.10101e+01, 1.13066e-04, 5.13371e-10, 3.44675e-15, + 2.54818e+02, 4.05363e-04, 1.83807e-09, 1.23170e-14, + 6.00377e+02, 9.54596e-04, 4.32539e-09, 2.89547e-14, + 9.94365e+02, 1.58056e-03, 7.15868e-09, 4.78926e-14, + 1.24259e+03, 1.97471e-03, 8.94139e-09, 5.97968e-14, + 1.24573e+03, 1.97945e-03, 8.96134e-09, 5.99160e-14, + 1.05442e+03, 1.67534e-03, 7.58381e-09, 5.06979e-14, + 7.85160e+02, 1.24742e-03, 5.64619e-09, 3.77407e-14, + 5.31062e+02, 8.43677e-04, 3.81852e-09, 2.55222e-14, + 3.34296e+02, 5.31069e-04, 2.40355e-09, 1.60640e-14, + 1.99427e+02, 3.16805e-04, 1.43378e-09, 9.58224e-15, + 1.14271e+02, 1.81526e-04, 8.21530e-10, 5.49033e-15, + 6.35097e+01, 1.00887e-04, 4.56573e-10, 3.05124e-15, + 3.44902e+01, 5.47882e-05, 2.47947e-10, 1.65699e-15, + 1.84022e+01, 2.92323e-05, 1.32292e-10, 8.84081e-16, + 9.68612e+00, 1.53865e-05, 6.96321e-11, 4.65335e-16 }; + + double C13_kpFeS[] = + { 5.18081e-02, 3.19144e-08, 2.36505e-14, 2.15886e-20, + 9.98885e-02, 6.15325e-08, 4.55993e-14, 4.16239e-20, + 1.60418e-01, 9.88194e-08, 7.32312e-14, 6.68467e-20, + 2.36621e-01, 1.45761e-07, 1.08018e-13, 9.86004e-20, + 3.67284e-01, 2.26251e-07, 1.67666e-13, 1.53048e-19, + 5.36223e-01, 3.30320e-07, 2.44787e-13, 2.23446e-19, + 7.64198e-01, 4.70755e-07, 3.48859e-13, 3.18445e-19, + 1.04970e+00, 6.46627e-07, 4.79190e-13, 4.37414e-19, + 1.38080e+00, 8.50591e-07, 6.30340e-13, 5.75387e-19, + 1.74373e+00, 1.07416e-06, 7.96018e-13, 7.26623e-19, + 2.10311e+00, 1.29554e-06, 9.60079e-13, 8.76383e-19, + 2.42144e+00, 1.49164e-06, 1.10541e-12, 1.00905e-18, + 2.66810e+00, 1.64360e-06, 1.21802e-12, 1.11185e-18, + 2.81617e+00, 1.73481e-06, 1.28563e-12, 1.17358e-18, + 2.89834e+00, 1.78545e-06, 1.32317e-12, 1.20789e-18, + 3.07987e+00, 1.89732e-06, 1.40614e-12, 1.28370e-18, + 3.69380e+00, 2.27562e-06, 1.68664e-12, 1.53995e-18, + 5.05331e+00, 3.11331e-06, 2.30770e-12, 2.10726e-18, + 7.07089e+00, 4.35648e-06, 3.22940e-12, 2.94918e-18, + 9.18826e+00, 5.66121e-06, 4.19684e-12, 3.83303e-18, + 1.08014e+01, 6.65544e-06, 4.93433e-12, 4.50719e-18, + 1.16611e+01, 7.18584e-06, 5.32843e-12, 4.86833e-18, + 1.18910e+01, 7.32863e-06, 5.43584e-12, 4.96854e-18, + 1.17598e+01, 7.24978e-06, 5.38006e-12, 4.92122e-18, + 1.15004e+01, 7.09317e-06, 5.26837e-12, 4.82521e-18, + 1.12405e+01, 6.93914e-06, 5.16238e-12, 4.73954e-18, + 1.10769e+01, 6.85905e-06, 5.13138e-12, 4.75017e-18, + 1.15509e+01, 7.24181e-06, 5.54113e-12, 5.30090e-18, + 1.54818e+01, 9.90289e-06, 7.85008e-12, 7.89232e-18, + 3.23248e+01, 2.09189e-05, 1.69099e-11, 1.74499e-17, + 8.13876e+01, 5.27406e-05, 4.27128e-11, 4.41701e-17, + 1.86528e+02, 1.20594e-04, 9.72543e-11, 9.99819e-17, + 3.66028e+02, 2.35977e-04, 1.89337e-10, 1.93263e-16, + 6.29868e+02, 4.05043e-04, 3.23450e-10, 3.27929e-16, + 9.83739e+02, 6.31245e-04, 5.01948e-10, 5.05703e-16 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab0] = C13_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C13_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C13_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C13_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C13_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C13_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C13_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C13_kpFeS [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_C20(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 1.00183e-01; + my_rates->SN0_XO [iSN] = 6.06515e-01; + my_rates->SN0_XMg[iSN] = 2.75968e-02; + my_rates->SN0_XAl[iSN] = 1.87118e-04; + my_rates->SN0_XSi[iSN] = 1.00051e-01; + my_rates->SN0_XS [iSN] = 6.02208e-02; + my_rates->SN0_XFe[iSN] = 3.07560e-02; + + my_rates->SN0_fC [iSN] = 8.74563e-02; + my_rates->SN0_fO [iSN] = 6.04383e-01; + my_rates->SN0_fMg[iSN] = 2.63753e-02; + my_rates->SN0_fAl[iSN] = 1.87118e-04; + my_rates->SN0_fSi[iSN] = 6.44592e-02; + my_rates->SN0_fS [iSN] = 6.02018e-02; + my_rates->SN0_fFe[iSN] = 2.69505e-02; + + my_rates->SN0_fSiM [iSN] = 3.44388e-02; + my_rates->SN0_fFeM [iSN] = 3.77223e-03; + my_rates->SN0_fMg2SiO4 [iSN] = 1.90086e-03; + my_rates->SN0_fMgSiO3 [iSN] = 2.57266e-06; + my_rates->SN0_fAC [iSN] = 1.27270e-02; + my_rates->SN0_fSiO2D [iSN] = 1.65484e-03; + my_rates->SN0_fMgO [iSN] = 9.48713e-04; + my_rates->SN0_fFeS [iSN] = 5.23050e-05; + my_rates->SN0_fAl2O3 [iSN] = 1.31693e-29; + + itab0 = 3 * iSN; + my_rates->SN0_r0SiM [itab0 + 0] = 1.24861e-05; + my_rates->SN0_r0FeM [itab0 + 0] = 6.67024e-06; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.41253e-06; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.01138e-06; + my_rates->SN0_r0AC [itab0 + 0] = 7.95099e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.40285e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 1.29303e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 1.68897e-06; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 9.21063e-08; + + my_rates->SN0_r0SiM [itab0 + 1] = 2.86508e-10; + my_rates->SN0_r0FeM [itab0 + 1] = 7.50596e-11; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 4.77566e-12; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.31688e-12; + my_rates->SN0_r0AC [itab0 + 1] = 2.51133e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 3.98828e-12; + my_rates->SN0_r0MgO [itab0 + 1] = 1.06240e-11; + my_rates->SN0_r0FeS [itab0 + 1] = 3.16618e-12; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 9.03508e-15; + + my_rates->SN0_r0SiM [itab0 + 2] = 1.01028e-14; + my_rates->SN0_r0FeM [itab0 + 2] = 1.22752e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 3.08016e-17; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.89696e-18; + my_rates->SN0_r0AC [itab0 + 2] = 4.21640e-17; + my_rates->SN0_r0SiO2D [itab0 + 2] = 1.93974e-17; + my_rates->SN0_r0MgO [itab0 + 2] = 1.57687e-16; + my_rates->SN0_r0FeS [itab0 + 2] = 6.72598e-18; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 9.36936e-22; + + NTd = 35; + Nmom = 4; + + double C20_kpSiM[] = + { 1.53894e-01, 1.90916e-06, 4.34900e-11, 1.52207e-15, + 1.93844e-01, 2.40648e-06, 5.48634e-11, 1.92178e-15, + 2.44138e-01, 3.03256e-06, 6.91797e-11, 2.42474e-15, + 3.07454e-01, 3.82073e-06, 8.72020e-11, 3.05783e-15, + 3.87243e-01, 4.81526e-06, 1.09978e-10, 3.85936e-15, + 4.87709e-01, 6.06778e-06, 1.38669e-10, 4.86916e-15, + 6.14251e-01, 7.64642e-06, 1.74856e-10, 6.14383e-15, + 7.73625e-01, 9.63590e-06, 2.20495e-10, 7.75268e-15, + 9.74036e-01, 1.21392e-05, 2.77959e-10, 9.78002e-15, + 1.22376e+00, 1.52600e-05, 3.49642e-10, 1.23105e-14, + 1.52029e+00, 1.89682e-05, 4.34881e-10, 1.53223e-14, + 1.83650e+00, 2.29254e-05, 5.25941e-10, 1.85447e-14, + 2.15714e+00, 2.69443e-05, 6.18616e-10, 2.18354e-14, + 2.55729e+00, 3.19712e-05, 7.34846e-10, 2.59753e-14, + 3.23398e+00, 4.04866e-05, 9.32032e-10, 3.30022e-14, + 4.34499e+00, 5.44911e-05, 1.25683e-09, 4.45846e-14, + 5.84259e+00, 7.34292e-05, 1.69748e-09, 6.03345e-14, + 7.53509e+00, 9.49825e-05, 2.20255e-09, 7.84868e-14, + 9.31292e+00, 1.17996e-04, 2.75076e-09, 9.84428e-14, + 1.14053e+01, 1.46050e-04, 3.44207e-09, 1.24265e-13, + 1.44699e+01, 1.88865e-04, 4.53802e-09, 1.66375e-13, + 1.88525e+01, 2.52409e-04, 6.22006e-09, 2.32633e-13, + 2.35897e+01, 3.27106e-04, 8.33967e-09, 3.20293e-13, + 2.71065e+01, 3.99935e-04, 1.08043e-08, 4.33797e-13, + 2.87408e+01, 4.69399e-04, 1.38602e-08, 5.94648e-13, + 2.88428e+01, 5.34587e-04, 1.74785e-08, 8.07129e-13, + 2.80514e+01, 5.86377e-04, 2.09655e-08, 1.03092e-12, + 2.67893e+01, 6.13530e-04, 2.33810e-08, 1.20137e-12, + 2.53851e+01, 6.14601e-04, 2.43011e-08, 1.28034e-12, + 2.53848e+01, 6.23633e-04, 2.48207e-08, 1.31287e-12, + 3.52560e+01, 8.08661e-04, 3.01974e-08, 1.52398e-12, + 9.64731e+01, 1.84326e-03, 5.73265e-08, 2.51143e-12, + 3.56496e+02, 5.70937e-03, 1.44867e-07, 5.33930e-12, + 1.16716e+03, 1.65654e-02, 3.60906e-07, 1.15456e-11, + 3.02792e+03, 3.93985e-02, 7.71226e-07, 2.22345e-11 }; + + double C20_kpFeM[] = + { 1.10506e-02, 1.69983e-07, 3.50089e-12, 9.16404e-17, + 1.85837e-02, 2.76971e-07, 5.53036e-12, 1.40642e-16, + 2.79449e-02, 4.08949e-07, 8.01809e-12, 2.00458e-16, + 3.96605e-02, 5.73574e-07, 1.11125e-11, 2.74730e-16, + 6.19392e-02, 8.69904e-07, 1.63567e-11, 3.93140e-16, + 9.16817e-02, 1.25867e-06, 2.31128e-11, 5.43193e-16, + 1.36080e-01, 1.82251e-06, 3.26005e-11, 7.47226e-16, + 2.02056e-01, 2.63811e-06, 4.59129e-11, 1.02492e-15, + 2.99593e-01, 3.81390e-06, 6.45602e-11, 1.40281e-15, + 4.39758e-01, 5.46636e-06, 9.01024e-11, 1.90718e-15, + 6.41903e-01, 7.79581e-06, 1.25163e-10, 2.58082e-15, + 9.24985e-01, 1.09870e-05, 1.71974e-10, 3.45658e-15, + 1.30585e+00, 1.51941e-05, 2.32250e-10, 4.55695e-15, + 1.80164e+00, 2.05666e-05, 3.07564e-10, 5.90101e-15, + 2.42648e+00, 2.72192e-05, 3.99035e-10, 7.50126e-15, + 3.19207e+00, 3.52384e-05, 5.07449e-10, 9.36601e-15, + 4.10565e+00, 4.46618e-05, 6.32978e-10, 1.14947e-14, + 5.17172e+00, 5.54917e-05, 7.75385e-10, 1.38820e-14, + 6.40478e+00, 6.78244e-05, 9.35760e-10, 1.65481e-14, + 7.85614e+00, 8.21045e-05, 1.11980e-09, 1.95943e-14, + 9.64785e+00, 9.94326e-05, 1.34166e-09, 2.32660e-14, + 1.20159e+01, 1.21941e-04, 1.62875e-09, 2.80374e-14, + 1.53778e+01, 1.53371e-04, 2.02922e-09, 3.47445e-14, + 2.04423e+01, 1.99938e-04, 2.62238e-09, 4.47607e-14, + 2.83887e+01, 2.71546e-04, 3.53030e-09, 6.01372e-14, + 4.11773e+01, 3.83718e-04, 4.93303e-09, 8.37180e-14, + 6.21107e+01, 5.61284e-04, 7.10254e-09, 1.19520e-13, + 9.68132e+01, 8.45164e-04, 1.04719e-08, 1.73689e-13, + 1.54804e+02, 1.30324e-03, 1.57446e-08, 2.55980e-13, + 2.51780e+02, 2.04562e-03, 2.40381e-08, 3.81486e-13, + 4.12838e+02, 3.24595e-03, 3.70714e-08, 5.72650e-13, + 6.76592e+02, 5.16747e-03, 5.73792e-08, 8.61246e-13, + 1.09863e+03, 8.17937e-03, 8.83910e-08, 1.28821e-12, + 1.74646e+03, 1.26954e-02, 1.33666e-07, 1.89228e-12, + 2.67882e+03, 1.89754e-02, 1.94753e-07, 2.68226e-12 }; + + double C20_kpMg2SiO4[] = + { 1.05240e-01, 1.48654e-07, 5.02591e-13, 3.24156e-18, + 1.32588e-01, 1.87284e-07, 6.33194e-13, 4.08391e-18, + 1.67016e-01, 2.35915e-07, 7.97614e-13, 5.14437e-18, + 2.10360e-01, 2.97139e-07, 1.00461e-12, 6.47941e-18, + 2.71887e-01, 3.84048e-07, 1.29844e-12, 8.37459e-18, + 3.55694e-01, 5.02428e-07, 1.69868e-12, 1.09560e-17, + 4.84932e-01, 6.84981e-07, 2.31589e-12, 1.49369e-17, + 6.99767e-01, 9.88442e-07, 3.34188e-12, 2.15544e-17, + 1.05860e+00, 1.49530e-06, 5.05559e-12, 3.26077e-17, + 1.62902e+00, 2.30104e-06, 7.77981e-12, 5.01791e-17, + 2.54260e+00, 3.59152e-06, 1.21430e-11, 7.83229e-17, + 3.96490e+00, 5.60062e-06, 1.89363e-11, 1.22144e-16, + 6.10634e+00, 8.62558e-06, 2.91646e-11, 1.88128e-16, + 9.28774e+00, 1.31196e-05, 4.43615e-11, 2.86175e-16, + 1.39267e+01, 1.96729e-05, 6.65240e-11, 4.29191e-16, + 2.05387e+01, 2.90138e-05, 9.81191e-11, 6.33137e-16, + 3.00660e+01, 4.24748e-05, 1.43665e-10, 9.27312e-16, + 4.55128e+01, 6.43028e-05, 2.17560e-10, 1.40505e-15, + 7.47912e+01, 1.05684e-04, 3.57721e-10, 2.31202e-15, + 1.29637e+02, 1.83206e-04, 6.20346e-10, 4.01209e-15, + 2.14853e+02, 3.03661e-04, 1.02847e-09, 6.65466e-15, + 3.20060e+02, 4.52395e-04, 1.53258e-09, 9.92043e-15, + 4.29862e+02, 6.07661e-04, 2.05913e-09, 1.33350e-14, + 5.30972e+02, 7.50675e-04, 2.54443e-09, 1.64851e-14, + 5.99878e+02, 8.48166e-04, 2.87540e-09, 1.86348e-14, + 6.06737e+02, 8.57905e-04, 2.90867e-09, 1.88528e-14, + 5.43451e+02, 7.68444e-04, 2.60547e-09, 1.68884e-14, + 4.33701e+02, 6.13270e-04, 2.07941e-09, 1.34791e-14, + 3.13436e+02, 4.43222e-04, 1.50292e-09, 9.74306e-15, + 2.09092e+02, 2.95687e-04, 1.00276e-09, 6.50192e-15, + 1.31208e+02, 1.85574e-04, 6.29536e-10, 4.08396e-15, + 7.91293e+01, 1.11988e-04, 3.80343e-10, 2.47142e-15, + 4.74361e+01, 6.72978e-05, 2.29477e-10, 1.49906e-15, + 2.98121e+01, 4.25812e-05, 1.46690e-10, 9.70392e-16, + 2.07674e+01, 3.01013e-05, 1.05718e-10, 7.13724e-16 }; + + double C20_kpMgSiO3[] = + { 2.19890e-02, 2.22393e-08, 2.89570e-14, 6.37012e-20, + 3.90612e-02, 3.95059e-08, 5.14391e-14, 1.13159e-19, + 6.05539e-02, 6.12433e-08, 7.97425e-14, 1.75423e-19, + 8.76116e-02, 8.86090e-08, 1.15374e-13, 2.53808e-19, + 1.43288e-01, 1.44919e-07, 1.88693e-13, 4.15103e-19, + 2.19266e-01, 2.21762e-07, 2.88749e-13, 6.35214e-19, + 3.36256e-01, 3.40084e-07, 4.42810e-13, 9.74136e-19, + 5.14336e-01, 5.20191e-07, 6.77322e-13, 1.49005e-18, + 7.97217e-01, 8.06292e-07, 1.04985e-12, 2.30962e-18, + 1.25414e+00, 1.26842e-06, 1.65157e-12, 3.63350e-18, + 2.03450e+00, 2.05766e-06, 2.67923e-12, 5.89467e-18, + 3.34648e+00, 3.38458e-06, 4.40703e-12, 9.69677e-18, + 5.45894e+00, 5.52111e-06, 7.18906e-12, 1.58199e-17, + 8.82120e+00, 8.92167e-06, 1.16172e-11, 2.55686e-17, + 1.41826e+01, 1.43441e-05, 1.86785e-11, 4.11217e-17, + 2.28421e+01, 2.31025e-05, 3.00847e-11, 6.62628e-17, + 3.71183e+01, 3.75417e-05, 4.88915e-11, 1.07761e-16, + 6.14292e+01, 6.21307e-05, 8.09232e-11, 1.78540e-16, + 1.03850e+02, 1.05037e-04, 1.36825e-10, 3.02237e-16, + 1.75513e+02, 1.77524e-04, 2.31276e-10, 5.11420e-16, + 2.82073e+02, 2.85307e-04, 3.71726e-10, 8.22603e-16, + 4.14541e+02, 4.19298e-04, 5.46336e-10, 1.20964e-15, + 5.60007e+02, 5.66440e-04, 7.38095e-10, 1.63478e-15, + 7.11090e+02, 7.19267e-04, 9.37240e-10, 2.07555e-15, + 8.40892e+02, 8.50566e-04, 1.10826e-09, 2.45241e-15, + 8.95414e+02, 9.05715e-04, 1.18001e-09, 2.60842e-15, + 8.40504e+02, 8.50170e-04, 1.10753e-09, 2.44576e-15, + 6.96768e+02, 7.04778e-04, 9.18057e-10, 2.02574e-15, + 5.18260e+02, 5.24216e-04, 6.82816e-10, 1.50584e-15, + 3.52903e+02, 3.56958e-04, 4.64940e-10, 1.02501e-15, + 2.24241e+02, 2.26818e-04, 2.95430e-10, 6.51237e-16, + 1.35153e+02, 1.36707e-04, 1.78065e-10, 3.92585e-16, + 7.83236e+01, 7.92263e-05, 1.03204e-10, 2.27687e-16, + 4.41657e+01, 4.46783e-05, 5.82153e-11, 1.28647e-16, + 2.46133e+01, 2.49140e-05, 3.25047e-11, 7.21799e-17 }; + + double C20_kpAC[] = + { 3.27960e-01, 2.60760e-07, 8.23594e-13, 1.38274e-17, + 4.38752e-01, 3.48855e-07, 1.10197e-12, 1.85031e-17, + 5.78230e-01, 4.59761e-07, 1.45242e-12, 2.43895e-17, + 7.53824e-01, 5.99382e-07, 1.89361e-12, 3.18000e-17, + 1.04013e+00, 8.27053e-07, 2.61333e-12, 4.38935e-17, + 1.41735e+00, 1.12702e-06, 3.56171e-12, 5.98308e-17, + 1.95293e+00, 1.55292e-06, 4.90855e-12, 8.24705e-17, + 2.71532e+00, 2.15922e-06, 6.82677e-12, 1.14729e-16, + 3.79677e+00, 3.01935e-06, 9.54991e-12, 1.60553e-16, + 5.29747e+00, 4.21303e-06, 1.33318e-11, 2.24238e-16, + 7.37841e+00, 5.86846e-06, 1.85820e-11, 3.12737e-16, + 1.02169e+01, 8.12703e-06, 2.57565e-11, 4.33854e-16, + 1.40423e+01, 1.11717e-05, 3.54480e-11, 5.97791e-16, + 1.92026e+01, 1.52804e-05, 4.85668e-11, 8.20344e-16, + 2.61626e+01, 2.08251e-05, 6.63455e-11, 1.12316e-15, + 3.55324e+01, 2.82955e-05, 9.04435e-11, 1.53595e-15, + 4.81644e+01, 3.83784e-05, 1.23253e-10, 2.10252e-15, + 6.53233e+01, 5.20969e-05, 1.68441e-10, 2.89162e-15, + 8.87789e+01, 7.08925e-05, 2.31406e-10, 4.00785e-15, + 1.20729e+02, 9.65780e-05, 3.19528e-10, 5.60280e-15, + 1.63666e+02, 1.31274e-04, 4.42922e-10, 7.90380e-15, + 2.20664e+02, 1.77696e-04, 6.17150e-10, 1.12922e-14, + 2.96276e+02, 2.39957e-04, 8.67756e-10, 1.64168e-14, + 3.97347e+02, 3.24130e-04, 1.23022e-09, 2.41672e-14, + 5.32072e+02, 4.37186e-04, 1.73755e-09, 3.52998e-14, + 7.07827e+02, 5.84876e-04, 2.40229e-09, 4.99094e-14, + 9.32126e+02, 7.72477e-04, 3.21611e-09, 6.73490e-14, + 1.21808e+03, 1.00957e-03, 4.17439e-09, 8.68091e-14, + 1.58941e+03, 1.31461e-03, 5.30260e-09, 1.07984e-13, + 2.08259e+03, 1.71725e-03, 6.66833e-09, 1.31338e-13, + 2.74876e+03, 2.26047e-03, 8.38813e-09, 1.58137e-13, + 3.65886e+03, 3.00609e-03, 1.06436e-08, 1.90525e-13, + 4.91536e+03, 4.04510e-03, 1.37047e-08, 2.31589e-13, + 6.67260e+03, 5.51150e-03, 1.79301e-08, 2.84849e-13, + 9.16963e+03, 7.59478e-03, 2.36873e-08, 3.52355e-13 }; + + double C20_kpSiO2D[] = + { 7.60358e-02, 1.06666e-07, 3.03247e-13, 1.47482e-18, + 9.07206e-02, 1.27267e-07, 3.61815e-13, 1.75967e-18, + 1.09208e-01, 1.53201e-07, 4.35546e-13, 2.11827e-18, + 1.32481e-01, 1.85851e-07, 5.28369e-13, 2.56972e-18, + 1.58907e-01, 2.22922e-07, 6.33765e-13, 3.08233e-18, + 1.91565e-01, 2.68735e-07, 7.64012e-13, 3.71581e-18, + 2.30490e-01, 3.23342e-07, 9.19258e-13, 4.47087e-18, + 2.76795e-01, 3.88301e-07, 1.10394e-12, 5.36908e-18, + 3.33074e-01, 4.67253e-07, 1.32840e-12, 6.46082e-18, + 4.05326e-01, 5.68613e-07, 1.61658e-12, 7.86245e-18, + 5.08161e-01, 7.12876e-07, 2.02672e-12, 9.85731e-18, + 6.72474e-01, 9.43381e-07, 2.68206e-12, 1.30448e-17, + 9.48552e-01, 1.33068e-06, 3.78319e-12, 1.84008e-17, + 1.41789e+00, 1.98912e-06, 5.65528e-12, 2.75074e-17, + 2.19503e+00, 3.07934e-06, 8.75500e-12, 4.25864e-17, + 3.46724e+00, 4.86415e-06, 1.38300e-11, 6.72794e-17, + 5.76869e+00, 8.09313e-06, 2.30131e-11, 1.11983e-16, + 1.17202e+01, 1.64442e-05, 4.67706e-11, 2.27727e-16, + 3.16486e+01, 4.44090e-05, 1.26336e-10, 6.15454e-16, + 8.68419e+01, 1.21859e-04, 3.46686e-10, 1.68908e-15, + 1.92333e+02, 2.69887e-04, 7.67805e-10, 3.74058e-15, + 3.36287e+02, 4.71894e-04, 1.34247e-09, 6.53939e-15, + 5.05924e+02, 7.09951e-04, 2.01945e-09, 9.83185e-15, + 7.20787e+02, 1.01144e-03, 2.87594e-09, 1.39829e-14, + 9.77602e+02, 1.37169e-03, 3.89813e-09, 1.89179e-14, + 1.18669e+03, 1.66488e-03, 4.72879e-09, 2.29108e-14, + 1.23874e+03, 1.73774e-03, 4.93372e-09, 2.38742e-14, + 1.11204e+03, 1.55988e-03, 4.42750e-09, 2.14067e-14, + 8.76525e+02, 1.22945e-03, 3.48896e-09, 1.68597e-14, + 6.22287e+02, 8.72816e-04, 2.47658e-09, 1.19634e-14, + 4.07334e+02, 5.71310e-04, 1.62094e-09, 7.82836e-15, + 2.50598e+02, 3.51474e-04, 9.97166e-10, 4.81513e-15, + 1.47088e+02, 2.06293e-04, 5.85254e-10, 2.82583e-15, + 8.33219e+01, 1.16862e-04, 3.31541e-10, 1.60077e-15, + 4.59660e+01, 6.44731e-05, 1.82924e-10, 8.83269e-16 }; + + double C20_kpMgO[] = + { 2.25389e-04, 2.91423e-10, 2.39426e-15, 3.55346e-20, + 4.04967e-04, 5.23622e-10, 4.30206e-15, 6.38511e-20, + 6.31042e-04, 8.15942e-10, 6.70384e-15, 9.94996e-20, + 9.15653e-04, 1.18395e-09, 9.72751e-15, 1.44378e-19, + 1.52197e-03, 1.96795e-09, 1.61693e-14, 2.39993e-19, + 2.37407e-03, 3.06977e-09, 2.52225e-14, 3.74371e-19, + 3.77209e-03, 4.87751e-09, 4.00763e-14, 5.94853e-19, + 6.14348e-03, 7.94395e-09, 6.52733e-14, 9.68874e-19, + 1.01907e-02, 1.31776e-08, 1.08281e-13, 1.60732e-18, + 1.68897e-02, 2.18408e-08, 1.79477e-13, 2.66430e-18, + 2.96125e-02, 3.82967e-08, 3.14746e-13, 4.67293e-18, + 6.10610e-02, 7.89818e-08, 6.49304e-13, 9.64262e-18, + 1.43400e-01, 1.85524e-07, 1.52569e-12, 2.26652e-17, + 3.27383e-01, 4.23645e-07, 3.48510e-12, 5.17901e-17, + 6.39452e-01, 8.27698e-07, 6.81196e-12, 1.01271e-16, + 1.05149e+00, 1.36261e-06, 1.12352e-11, 1.67335e-16, + 1.55882e+00, 2.03505e-06, 1.69775e-11, 2.55740e-16, + 2.94474e+00, 3.91135e-06, 3.34978e-11, 5.17225e-16, + 1.32877e+01, 1.75173e-05, 1.48167e-10, 2.26035e-15, + 7.10035e+01, 9.20831e-05, 7.58876e-10, 1.12902e-14, + 2.54672e+02, 3.27285e-04, 2.65806e-09, 3.89823e-14, + 5.99878e+02, 7.67225e-04, 6.18279e-09, 8.99815e-14, + 9.93398e+02, 1.26701e-03, 1.01648e-08, 1.47279e-13, + 1.24125e+03, 1.58042e-03, 1.26439e-08, 1.82695e-13, + 1.24435e+03, 1.58257e-03, 1.26385e-08, 1.82292e-13, + 1.05321e+03, 1.33853e-03, 1.06770e-08, 1.53820e-13, + 7.84243e+02, 9.96171e-04, 7.93973e-09, 1.14294e-13, + 5.30434e+02, 6.73540e-04, 5.36536e-09, 7.71941e-14, + 3.33897e+02, 4.23882e-04, 3.37536e-09, 4.85451e-14, + 1.99187e+02, 2.52825e-04, 2.01271e-09, 2.89397e-14, + 1.14133e+02, 1.44851e-04, 1.15293e-09, 1.65742e-14, + 6.34329e+01, 8.04978e-05, 6.40626e-10, 9.20833e-15, + 3.44484e+01, 4.37133e-05, 3.47851e-10, 4.99954e-15, + 1.83799e+01, 2.33224e-05, 1.85579e-10, 2.66709e-15, + 9.67434e+00, 1.22756e-05, 9.76752e-11, 1.40372e-15 }; + + double C20_kpFeS[] = + { 5.18099e-02, 8.75057e-08, 1.64042e-13, 3.48481e-19, + 9.98914e-02, 1.68714e-07, 3.16278e-13, 6.71882e-19, + 1.60422e-01, 2.70949e-07, 5.07932e-13, 1.07902e-18, + 2.36626e-01, 3.99656e-07, 7.49210e-13, 1.59157e-18, + 3.67294e-01, 6.20351e-07, 1.16293e-12, 2.47046e-18, + 5.36239e-01, 9.05695e-07, 1.69785e-12, 3.60681e-18, + 7.64225e-01, 1.29076e-06, 2.41970e-12, 5.14028e-18, + 1.04974e+00, 1.77298e-06, 3.32371e-12, 7.06072e-18, + 1.38085e+00, 2.33223e-06, 4.37210e-12, 9.28786e-18, + 1.74382e+00, 2.94529e-06, 5.52140e-12, 1.17294e-17, + 2.10325e+00, 3.55236e-06, 6.65945e-12, 1.41471e-17, + 2.42167e+00, 4.09020e-06, 7.66778e-12, 1.62893e-17, + 2.66848e+00, 4.50708e-06, 8.44938e-12, 1.79499e-17, + 2.81672e+00, 4.75754e-06, 8.91905e-12, 1.89480e-17, + 2.89933e+00, 4.89720e-06, 9.18118e-12, 1.95057e-17, + 3.08200e+00, 5.20610e-06, 9.76116e-12, 2.07399e-17, + 3.69875e+00, 6.24871e-06, 1.17179e-11, 2.49020e-17, + 5.06356e+00, 8.55561e-06, 1.60466e-11, 3.41079e-17, + 7.08905e+00, 1.19792e-05, 2.24709e-11, 4.77704e-17, + 9.21663e+00, 1.55761e-05, 2.92218e-11, 6.21311e-17, + 1.08429e+01, 1.83272e-05, 3.43894e-11, 7.31341e-17, + 1.17217e+01, 1.98178e-05, 3.71989e-11, 7.91392e-17, + 1.19809e+01, 2.02656e-05, 3.80618e-11, 8.10292e-17, + 1.18982e+01, 2.01424e-05, 3.78698e-11, 8.07160e-17, + 1.17194e+01, 1.98680e-05, 3.74208e-11, 7.99219e-17, + 1.16101e+01, 1.97358e-05, 3.72971e-11, 7.99631e-17, + 1.19784e+01, 2.05514e-05, 3.92888e-11, 8.53362e-17, + 1.49136e+01, 2.65380e-05, 5.30405e-11, 1.20988e-16, + 2.57980e+01, 4.84122e-05, 1.02966e-10, 2.50769e-16, + 6.12919e+01, 1.18083e-04, 2.58706e-10, 6.49359e-16, + 1.55902e+02, 3.00837e-04, 6.60279e-10, 1.66030e-15, + 3.47036e+02, 6.65409e-04, 1.45009e-09, 3.62025e-15, + 6.57260e+02, 1.25056e-03, 2.70176e-09, 6.68619e-15, + 1.09327e+03, 2.06455e-03, 4.42254e-09, 1.08501e-14, + 1.65394e+03, 3.10062e-03, 6.58692e-09, 1.60229e-14 }; + + double C20_kpAl2O3[] = + { 9.93250e-04, 9.14846e-11, 8.97410e-18, 9.30612e-25, + 1.81240e-03, 1.66933e-10, 1.63752e-17, 1.69810e-24, + 2.84365e-03, 2.61918e-10, 2.56926e-17, 2.66432e-24, + 4.14191e-03, 3.81496e-10, 3.74225e-17, 3.88071e-24, + 7.18271e-03, 6.61573e-10, 6.48964e-17, 6.72974e-24, + 1.13364e-02, 1.04415e-09, 1.02425e-16, 1.06215e-23, + 1.77361e-02, 1.63360e-09, 1.60247e-16, 1.66176e-23, + 2.59477e-02, 2.38995e-09, 2.34440e-16, 2.43114e-23, + 3.45425e-02, 3.18159e-09, 3.12095e-16, 3.23642e-23, + 4.22006e-02, 3.88695e-09, 3.81286e-16, 3.95393e-23, + 4.71420e-02, 4.34208e-09, 4.25932e-16, 4.41691e-23, + 4.91934e-02, 4.53102e-09, 4.44466e-16, 4.60911e-23, + 5.05162e-02, 4.65286e-09, 4.56418e-16, 4.73304e-23, + 5.78201e-02, 5.32560e-09, 5.22410e-16, 5.41738e-23, + 8.84237e-02, 8.14438e-09, 7.98916e-16, 8.28474e-23, + 1.78786e-01, 1.64673e-08, 1.61535e-15, 1.67511e-22, + 4.36404e-01, 4.01956e-08, 3.94295e-15, 4.08884e-22, + 1.63796e+00, 1.50867e-07, 1.47992e-14, 1.53467e-21, + 8.50819e+00, 7.83659e-07, 7.68723e-14, 7.97165e-21, + 3.92751e+01, 3.61749e-06, 3.54854e-13, 3.67984e-20, + 1.41439e+02, 1.30275e-05, 1.27792e-12, 1.32520e-19, + 3.83709e+02, 3.53420e-05, 3.46684e-12, 3.59511e-19, + 7.70411e+02, 7.09598e-05, 6.96073e-12, 7.21827e-19, + 1.16399e+03, 1.07211e-04, 1.05167e-11, 1.09058e-18, + 1.37566e+03, 1.26707e-04, 1.24292e-11, 1.28891e-18, + 1.33070e+03, 1.22566e-04, 1.20230e-11, 1.24678e-18, + 1.09978e+03, 1.01297e-04, 9.93663e-12, 1.03043e-18, + 8.05638e+02, 7.42044e-05, 7.27901e-12, 7.54832e-19, + 5.38690e+02, 4.96167e-05, 4.86711e-12, 5.04718e-19, + 3.36338e+02, 3.09789e-05, 3.03884e-12, 3.15127e-19, + 1.99460e+02, 1.83715e-05, 1.80214e-12, 1.86881e-19, + 1.13787e+02, 1.04805e-05, 1.02808e-12, 1.06611e-19, + 6.30411e+01, 5.80648e-06, 5.69582e-13, 5.90655e-20, + 3.41529e+01, 3.14570e-06, 3.08575e-13, 3.19991e-20, + 1.81893e+01, 1.67535e-06, 1.64342e-13, 1.70422e-20 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab0] = C20_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C20_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C20_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C20_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C20_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C20_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C20_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C20_kpFeS [itab]; + my_rates->SN0_kpAl2O3 [itab0] = C20_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_C25(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 1.75488e-01; + my_rates->SN0_XO [iSN] = 5.69674e-01; + my_rates->SN0_XMg[iSN] = 3.12340e-02; + my_rates->SN0_XAl[iSN] = 2.98415e-04; + my_rates->SN0_XSi[iSN] = 8.33205e-02; + my_rates->SN0_XS [iSN] = 4.73930e-02; + my_rates->SN0_XFe[iSN] = 1.98197e-02; + + my_rates->SN0_fC [iSN] = 1.34092e-01; + my_rates->SN0_fO [iSN] = 5.53726e-01; + my_rates->SN0_fMg[iSN] = 2.48100e-02; + my_rates->SN0_fAl[iSN] = 2.98415e-04; + my_rates->SN0_fSi[iSN] = 3.47760e-02; + my_rates->SN0_fS [iSN] = 4.72556e-02; + my_rates->SN0_fFe[iSN] = 1.46955e-02; + + my_rates->SN0_fSiM [iSN] = 3.83373e-02; + my_rates->SN0_fFeM [iSN] = 4.88366e-03; + my_rates->SN0_fMg2SiO4 [iSN] = 1.68068e-02; + my_rates->SN0_fMgSiO3 [iSN] = 2.49736e-05; + my_rates->SN0_fAC [iSN] = 4.13961e-02; + my_rates->SN0_fSiO2D [iSN] = 1.46546e-02; + my_rates->SN0_fMgO [iSN] = 1.09289e-03; + my_rates->SN0_fFeS [iSN] = 3.77935e-04; + my_rates->SN0_fAl2O3 [iSN] = 1.65550e-31; + + itab0 = 3 * iSN; + my_rates->SN0_r0SiM [itab0 + 0] = 1.72153e-05; + my_rates->SN0_r0FeM [itab0 + 0] = 1.96666e-05; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 2.33213e-06; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.55439e-06; + my_rates->SN0_r0AC [itab0 + 0] = 7.93494e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 2.56804e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 3.58420e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 9.61035e-07; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 1.99526e-08; + + my_rates->SN0_r0SiM [itab0 + 1] = 6.33208e-10; + my_rates->SN0_r0FeM [itab0 + 1] = 5.88305e-10; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 2.48648e-11; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 4.30058e-12; + my_rates->SN0_r0AC [itab0 + 1] = 3.53402e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 4.82971e-11; + my_rates->SN0_r0MgO [itab0 + 1] = 3.09713e-11; + my_rates->SN0_r0FeS [itab0 + 1] = 2.46507e-12; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 3.98107e-16; + + my_rates->SN0_r0SiM [itab0 + 2] = 4.04318e-14; + my_rates->SN0_r0FeM [itab0 + 2] = 2.42323e-14; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 4.29427e-16; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.92568e-17; + my_rates->SN0_r0AC [itab0 + 2] = 1.04050e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 2.53766e-15; + my_rates->SN0_r0MgO [itab0 + 2] = 4.03929e-16; + my_rates->SN0_r0FeS [itab0 + 2] = 1.42549e-17; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.94328e-24; + + NTd = 35; + Nmom = 4; + + double C25_kpSiM[] = + { 1.53307e-01, 2.58151e-06, 8.97185e-11, 5.13410e-15, + 1.93187e-01, 3.26103e-06, 1.14053e-10, 6.60852e-15, + 2.43381e-01, 4.11484e-06, 1.44443e-10, 8.42753e-15, + 3.06566e-01, 5.18903e-06, 1.82603e-10, 1.07022e-14, + 3.86268e-01, 6.55217e-06, 2.31853e-10, 1.37374e-14, + 4.86630e-01, 8.26891e-06, 2.93869e-10, 1.75576e-14, + 6.13093e-01, 1.04376e-05, 3.72751e-10, 2.24815e-14, + 7.72441e-01, 1.31779e-05, 4.73205e-10, 2.88483e-14, + 9.72908e-01, 1.66348e-05, 6.00927e-10, 3.70670e-14, + 1.22279e+00, 2.09532e-05, 7.61455e-10, 4.75186e-14, + 1.51967e+00, 2.61010e-05, 9.54694e-10, 6.03376e-14, + 1.83660e+00, 3.16418e-05, 1.16836e-09, 7.52509e-14, + 2.15883e+00, 3.73832e-05, 1.40366e-09, 9.34936e-14, + 2.56188e+00, 4.46730e-05, 1.71564e-09, 1.19386e-13, + 3.24331e+00, 5.69556e-05, 2.23297e-09, 1.61351e-13, + 4.36192e+00, 7.70449e-05, 3.06366e-09, 2.26659e-13, + 5.87089e+00, 1.04185e-04, 4.17746e-09, 3.12654e-13, + 7.58000e+00, 1.35161e-04, 5.44737e-09, 4.09330e-13, + 9.38530e+00, 1.68565e-04, 6.82760e-09, 5.12932e-13, + 1.15371e+01, 2.10285e-04, 8.59830e-09, 6.44799e-13, + 1.47388e+01, 2.75860e-04, 1.14755e-08, 8.58985e-13, + 1.93877e+01, 3.75887e-04, 1.59953e-08, 1.19600e-12, + 2.46008e+01, 5.00971e-04, 2.20360e-08, 1.65571e-12, + 2.90408e+01, 6.45456e-04, 3.01610e-08, 2.31085e-12, + 3.23701e+01, 8.27330e-04, 4.23216e-08, 3.35508e-12, + 3.49305e+01, 1.05238e-03, 5.92405e-08, 4.87268e-12, + 3.68020e+01, 1.28200e-03, 7.79075e-08, 6.59988e-12, + 3.76194e+01, 1.45174e-03, 9.27975e-08, 8.01634e-12, + 3.72617e+01, 1.52446e-03, 1.00177e-07, 8.74632e-12, + 3.76576e+01, 1.55784e-03, 1.02687e-07, 8.96074e-12, + 4.91245e+01, 1.84545e-03, 1.14505e-07, 9.64022e-12, + 1.17100e+02, 3.32870e-03, 1.70057e-07, 1.27411e-11, + 3.93519e+02, 8.31574e-03, 3.27938e-07, 2.07522e-11, + 1.23314e+03, 2.12665e-02, 6.72506e-07, 3.61691e-11, + 3.12736e+03, 4.71942e-02, 1.26825e-06, 5.97225e-11 }; + + double C25_kpFeM[] = + { 7.05387e-02, 2.70513e-06, 1.33741e-10, 7.96280e-15, + 1.06564e-01, 3.93018e-06, 1.88633e-10, 1.09924e-14, + 1.50619e-01, 5.42584e-06, 2.55756e-10, 1.47090e-14, + 2.05371e-01, 7.28371e-06, 3.39206e-10, 1.93364e-14, + 2.90528e-01, 9.90213e-06, 4.47050e-10, 2.49139e-14, + 3.98319e-01, 1.31460e-05, 5.78557e-10, 3.16454e-14, + 5.44029e-01, 1.73143e-05, 7.40062e-10, 3.96165e-14, + 7.41852e-01, 2.27123e-05, 9.40496e-10, 4.91736e-14, + 1.01111e+00, 2.97427e-05, 1.19128e-09, 6.07485e-14, + 1.37135e+00, 3.87934e-05, 1.50307e-09, 7.47433e-14, + 1.85427e+00, 5.04362e-05, 1.88890e-09, 9.15116e-14, + 2.48538e+00, 6.50566e-05, 2.35529e-09, 1.11141e-13, + 3.28338e+00, 8.28882e-05, 2.90473e-09, 1.33599e-13, + 4.26495e+00, 1.04109e-04, 3.53805e-09, 1.58791e-13, + 5.44209e+00, 1.28847e-04, 4.25649e-09, 1.86722e-13, + 6.82357e+00, 1.57201e-04, 5.06195e-09, 2.17471e-13, + 8.41130e+00, 1.89169e-04, 5.95453e-09, 2.51081e-13, + 1.02033e+01, 2.24714e-04, 6.93482e-09, 2.87663e-13, + 1.22164e+01, 2.64256e-04, 8.01879e-09, 3.27999e-13, + 1.45282e+01, 3.09507e-04, 9.26157e-09, 3.74467e-13, + 1.73262e+01, 3.64447e-04, 1.07851e-08, 4.32120e-13, + 2.09720e+01, 4.36715e-04, 1.28220e-08, 5.10543e-13, + 2.61035e+01, 5.39852e-04, 1.57872e-08, 6.26923e-13, + 3.37725e+01, 6.96147e-04, 2.03646e-08, 8.09666e-13, + 4.55764e+01, 9.38083e-04, 2.75201e-08, 1.09797e-12, + 6.37992e+01, 1.30793e-03, 3.84014e-08, 1.53493e-12, + 9.17796e+01, 1.86084e-03, 5.43135e-08, 2.16276e-12, + 1.34749e+02, 2.67751e-03, 7.69998e-08, 3.03160e-12, + 2.01156e+02, 3.88432e-03, 1.09109e-07, 4.21570e-12, + 3.04328e+02, 5.67395e-03, 1.54550e-07, 5.82179e-12, + 4.64551e+02, 8.32593e-03, 2.18657e-07, 7.98599e-12, + 7.11390e+02, 1.22244e-02, 3.08194e-07, 1.08633e-11, + 1.08442e+03, 1.78487e-02, 4.30797e-07, 1.46043e-11, + 1.62442e+03, 2.56300e-02, 5.92006e-07, 1.92777e-11, + 2.34943e+03, 3.56242e-02, 7.89629e-07, 2.47479e-11 }; + + double C25_kpMg2SiO4[] = + { 1.05240e-01, 2.45433e-07, 2.61677e-12, 4.51929e-17, + 1.32588e-01, 3.09211e-07, 3.29676e-12, 5.69367e-17, + 1.67016e-01, 3.89504e-07, 4.15283e-12, 7.17213e-17, + 2.10360e-01, 4.90585e-07, 5.23055e-12, 9.03341e-17, + 2.71887e-01, 6.34079e-07, 6.76050e-12, 1.16758e-16, + 3.55694e-01, 8.29533e-07, 8.84446e-12, 1.52750e-16, + 4.84933e-01, 1.13094e-06, 1.20582e-11, 2.08253e-16, + 6.99770e-01, 1.63200e-06, 1.74006e-11, 3.00524e-16, + 1.05860e+00, 2.46891e-06, 2.63246e-11, 4.54655e-16, + 1.62903e+00, 3.79938e-06, 4.05116e-11, 6.99697e-16, + 2.54264e+00, 5.93041e-06, 6.32372e-11, 1.09224e-15, + 3.96499e+00, 9.24857e-06, 9.86269e-11, 1.70359e-15, + 6.10655e+00, 1.42452e-05, 1.51927e-10, 2.62446e-15, + 9.28824e+00, 2.16706e-05, 2.31158e-10, 3.99359e-15, + 1.39278e+01, 3.25027e-05, 3.46790e-10, 5.99240e-15, + 2.05413e+01, 4.79530e-05, 5.11839e-10, 8.84697e-15, + 3.00722e+01, 7.02477e-05, 7.50339e-10, 1.29761e-14, + 4.55290e+01, 1.06478e-04, 1.13881e-09, 1.97131e-14, + 7.48333e+01, 1.75301e-04, 1.87829e-09, 3.25565e-14, + 1.29734e+02, 3.04341e-04, 3.26603e-09, 5.66753e-14, + 2.15039e+02, 5.04949e-04, 5.42460e-09, 9.42056e-14, + 3.20373e+02, 7.52945e-04, 8.09632e-09, 1.40698e-13, + 4.30336e+02, 1.01240e-03, 1.08979e-08, 1.89530e-13, + 5.31620e+02, 1.25190e-03, 1.34895e-08, 2.34771e-13, + 6.00659e+02, 1.41538e-03, 1.52608e-08, 2.65718e-13, + 6.07548e+02, 1.43203e-03, 1.54444e-08, 2.68965e-13, + 5.44184e+02, 1.28282e-03, 1.38365e-08, 2.40975e-13, + 4.34292e+02, 1.02387e-03, 1.10444e-08, 1.92359e-13, + 3.13872e+02, 7.40120e-04, 7.98523e-09, 1.39097e-13, + 2.09392e+02, 4.93970e-04, 5.33184e-09, 9.29066e-14, + 1.31415e+02, 3.10355e-04, 3.35361e-09, 5.84810e-14, + 7.92901e+01, 1.87957e-04, 2.03808e-09, 3.56245e-14, + 4.76038e+01, 1.14252e-04, 1.25235e-09, 2.20472e-14, + 3.00283e+01, 7.42825e-05, 8.34278e-10, 1.49154e-14, + 2.10539e+01, 5.48540e-05, 6.37875e-10, 1.16338e-14 }; + + double C25_kpMgSiO3[] = + { 2.19890e-02, 3.41795e-08, 9.45655e-14, 4.23439e-19, + 3.90612e-02, 6.07164e-08, 1.67986e-13, 7.52197e-19, + 6.05539e-02, 9.41245e-08, 2.60417e-13, 1.16608e-18, + 8.76116e-02, 1.36183e-07, 3.76781e-13, 1.68713e-18, + 1.43288e-01, 2.22725e-07, 6.16221e-13, 2.75928e-18, + 2.19266e-01, 3.40825e-07, 9.42974e-13, 4.22240e-18, + 3.36256e-01, 5.22673e-07, 1.44610e-12, 6.47526e-18, + 5.14336e-01, 7.99479e-07, 2.21195e-12, 9.90458e-18, + 7.97217e-01, 1.23919e-06, 3.42851e-12, 1.53521e-17, + 1.25414e+00, 1.94943e-06, 5.39358e-12, 2.41515e-17, + 2.03450e+00, 3.16241e-06, 8.74964e-12, 3.91798e-17, + 3.34649e+00, 5.20178e-06, 1.43922e-11, 6.44481e-17, + 5.45897e+00, 8.48547e-06, 2.34778e-11, 1.05137e-16, + 8.82126e+00, 1.37119e-05, 3.79391e-11, 1.69905e-16, + 1.41827e+01, 2.20461e-05, 6.10001e-11, 2.73202e-16, + 2.28425e+01, 3.55077e-05, 9.82519e-11, 4.40095e-16, + 3.71193e+01, 5.77019e-05, 1.59676e-10, 7.15351e-16, + 6.14319e+01, 9.54994e-05, 2.64297e-10, 1.18434e-15, + 1.03856e+02, 1.61458e-04, 4.46893e-10, 2.00314e-15, + 1.75529e+02, 2.72897e-04, 7.55426e-10, 3.38696e-15, + 2.82103e+02, 4.38604e-04, 1.21423e-09, 5.44494e-15, + 4.14591e+02, 6.44612e-04, 1.78465e-09, 8.00387e-15, + 5.60087e+02, 8.70868e-04, 2.41120e-09, 1.08148e-14, + 7.11212e+02, 1.10590e-03, 3.06203e-09, 1.37338e-14, + 8.41053e+02, 1.30782e-03, 3.62100e-09, 1.62382e-14, + 8.95593e+02, 1.39263e-03, 3.85557e-09, 1.72860e-14, + 8.40674e+02, 1.30722e-03, 3.61884e-09, 1.62210e-14, + 6.96909e+02, 1.08365e-03, 2.99976e-09, 1.34436e-14, + 5.18364e+02, 8.06018e-04, 2.23111e-09, 9.99751e-15, + 3.52974e+02, 5.48846e-04, 1.51920e-09, 6.80696e-15, + 2.24287e+02, 3.48752e-04, 9.65345e-10, 4.32526e-15, + 1.35182e+02, 2.10204e-04, 5.81862e-10, 2.60719e-15, + 7.83444e+01, 1.21833e-04, 3.37284e-10, 1.51159e-15, + 4.41840e+01, 6.87277e-05, 1.90332e-10, 8.53442e-16, + 2.46537e+01, 3.84248e-05, 1.06643e-10, 4.79266e-16 }; + + double C25_kpAC[] = + { 3.27960e-01, 2.60233e-07, 1.15896e-12, 3.41207e-17, + 4.38752e-01, 3.48153e-07, 1.55085e-12, 4.56711e-17, + 5.78230e-01, 4.58837e-07, 2.04421e-12, 6.02121e-17, + 7.53824e-01, 5.98180e-07, 2.66530e-12, 7.85179e-17, + 1.04013e+00, 8.25404e-07, 3.67884e-12, 1.08416e-16, + 1.41735e+00, 1.12479e-06, 5.01451e-12, 1.47828e-16, + 1.95293e+00, 1.54986e-06, 6.91189e-12, 2.03855e-16, + 2.71532e+00, 2.15499e-06, 9.61533e-12, 2.83773e-16, + 3.79678e+00, 3.01350e-06, 1.34554e-11, 3.97470e-16, + 5.29747e+00, 4.20498e-06, 1.87919e-11, 5.55745e-16, + 7.37842e+00, 5.85746e-06, 2.62073e-11, 7.76231e-16, + 1.02169e+01, 8.11222e-06, 3.63532e-11, 1.07888e-15, + 1.40424e+01, 1.11520e-05, 5.00793e-11, 1.48986e-15, + 1.92027e+01, 1.52549e-05, 6.86959e-11, 2.04983e-15, + 2.61627e+01, 2.07929e-05, 9.39920e-11, 2.81528e-15, + 3.55327e+01, 2.82565e-05, 1.28407e-10, 3.86530e-15, + 4.81650e+01, 3.83349e-05, 1.75518e-10, 5.31971e-15, + 6.53244e+01, 5.20561e-05, 2.40904e-10, 7.37173e-15, + 8.87808e+01, 7.08733e-05, 3.33003e-10, 1.03268e-14, + 1.20733e+02, 9.66248e-05, 4.63924e-10, 1.46567e-14, + 1.63674e+02, 1.31491e-04, 6.51645e-10, 2.11366e-14, + 2.20677e+02, 1.78321e-04, 9.26445e-10, 3.11929e-14, + 2.96305e+02, 2.41503e-04, 1.34108e-09, 4.74137e-14, + 3.97405e+02, 3.27522e-04, 1.97072e-09, 7.35006e-14, + 5.32189e+02, 4.43695e-04, 2.88200e-09, 1.12542e-13, + 7.08046e+02, 5.95675e-04, 4.08283e-09, 1.64175e-13, + 9.32526e+02, 7.88039e-04, 5.50980e-09, 2.23600e-13, + 1.21879e+03, 1.02941e-03, 7.08050e-09, 2.84124e-13, + 1.59074e+03, 1.33766e-03, 8.76094e-09, 3.40697e-13, + 2.08510e+03, 1.74270e-03, 1.05986e-08, 3.91613e-13, + 2.75362e+03, 2.28917e-03, 1.27282e-08, 4.38283e-13, + 3.66839e+03, 3.04259e-03, 1.53805e-08, 4.84412e-13, + 4.93379e+03, 4.10065e-03, 1.89004e-08, 5.35144e-13, + 6.70658e+03, 5.60645e-03, 2.37440e-08, 5.95776e-13, + 9.22668e+03, 7.75494e-03, 3.03854e-08, 6.69355e-13 }; + + double C25_kpSiO2D[] = + { 7.60344e-02, 1.95196e-07, 3.66716e-12, 1.92423e-16, + 9.07191e-02, 2.32906e-07, 4.37632e-12, 2.29682e-16, + 1.09206e-01, 2.80380e-07, 5.26909e-12, 2.76586e-16, + 1.32480e-01, 3.40146e-07, 6.39301e-12, 3.35635e-16, + 1.58906e-01, 4.08019e-07, 7.66999e-12, 4.02759e-16, + 1.91564e-01, 4.91897e-07, 9.24810e-12, 4.85715e-16, + 2.30489e-01, 5.91872e-07, 1.11292e-11, 5.84611e-16, + 2.76795e-01, 7.10808e-07, 1.33674e-11, 7.02310e-16, + 3.33075e-01, 8.55378e-07, 1.60886e-11, 8.45443e-16, + 4.05328e-01, 1.04100e-06, 1.95833e-11, 1.02932e-15, + 5.08167e-01, 1.30521e-06, 2.45600e-11, 1.29133e-15, + 6.72485e-01, 1.72749e-06, 3.25210e-11, 1.71095e-15, + 9.48580e-01, 2.43730e-06, 4.59219e-11, 2.41877e-15, + 1.41796e+00, 3.64482e-06, 6.87751e-11, 3.63027e-15, + 2.19521e+00, 5.64613e-06, 1.06783e-10, 5.65494e-15, + 3.46773e+00, 8.92808e-06, 1.69393e-10, 9.00627e-15, + 5.77034e+00, 1.48887e-05, 2.83967e-10, 1.51653e-14, + 1.17273e+01, 3.03917e-05, 5.84644e-10, 3.13500e-14, + 3.16762e+01, 8.23694e-05, 1.59258e-09, 8.53491e-14, + 8.69213e+01, 2.26080e-04, 4.36458e-09, 2.32841e-13, + 1.92500e+02, 5.00291e-04, 9.62913e-09, 5.11437e-13, + 3.36556e+02, 8.73556e-04, 1.67531e-08, 8.86507e-13, + 5.06180e+02, 1.30807e-03, 2.48422e-08, 1.30609e-12, + 7.20631e+02, 1.84289e-03, 3.42245e-08, 1.77586e-12, + 9.76452e+02, 2.46285e-03, 4.43878e-08, 2.26306e-12, + 1.18428e+03, 2.95079e-03, 5.17620e-08, 2.59653e-12, + 1.23545e+03, 3.05120e-03, 5.24657e-08, 2.59989e-12, + 1.10864e+03, 2.72192e-03, 4.61791e-08, 2.26949e-12, + 8.73605e+02, 2.13674e-03, 3.59368e-08, 1.75670e-12, + 6.20107e+02, 1.51303e-03, 2.53058e-08, 1.23288e-12, + 4.05864e+02, 9.88756e-04, 1.64791e-08, 8.01183e-13, + 2.49677e+02, 6.07668e-04, 1.01055e-08, 4.90701e-13, + 1.46540e+02, 3.56444e-04, 5.92003e-09, 2.87265e-13, + 8.30108e+01, 2.01877e-04, 3.35130e-09, 1.62587e-13, + 4.57957e+01, 1.11407e-04, 1.85045e-09, 8.98118e-14 }; + + double C25_kpMgO[] = + { 2.25388e-04, 8.07807e-10, 6.97998e-15, 9.10286e-20, + 4.04965e-04, 1.45145e-09, 1.25417e-14, 1.63564e-19, + 6.31040e-04, 2.26174e-09, 1.95435e-14, 2.54881e-19, + 9.15651e-04, 3.28184e-09, 2.83582e-14, 3.69842e-19, + 1.52197e-03, 5.45504e-09, 4.71373e-14, 6.14765e-19, + 2.37408e-03, 8.50921e-09, 7.35292e-14, 9.58978e-19, + 3.77210e-03, 1.35201e-08, 1.16831e-13, 1.52374e-18, + 6.14351e-03, 2.20201e-08, 1.90284e-13, 2.48178e-18, + 1.01908e-02, 3.65275e-08, 3.15657e-13, 4.11707e-18, + 1.68899e-02, 6.05411e-08, 5.23195e-13, 6.82425e-18, + 2.96134e-02, 1.06156e-07, 9.17483e-13, 1.19682e-17, + 6.10648e-02, 2.18932e-07, 1.89256e-12, 2.46925e-17, + 1.43413e-01, 5.14257e-07, 4.44656e-12, 5.80289e-17, + 3.27427e-01, 1.17431e-06, 1.01561e-11, 1.32572e-16, + 6.39567e-01, 2.29431e-06, 1.98486e-11, 2.59169e-16, + 1.05188e+00, 3.77698e-06, 3.27186e-11, 4.27780e-16, + 1.56137e+00, 5.64036e-06, 4.92651e-11, 6.49403e-16, + 2.95878e+00, 1.08379e-05, 9.64135e-11, 1.29373e-15, + 1.33369e+01, 4.85546e-05, 4.28194e-10, 5.69626e-15, + 7.10715e+01, 2.55311e-04, 2.21076e-09, 2.88829e-14, + 2.54519e+02, 9.07495e-04, 7.77715e-09, 1.00557e-13, + 5.99024e+02, 2.12736e-03, 1.81309e-08, 2.33128e-13, + 9.91502e+02, 3.51313e-03, 2.98462e-08, 3.82528e-13, + 1.23853e+03, 4.38206e-03, 3.71546e-08, 4.75243e-13, + 1.24134e+03, 4.38799e-03, 3.71575e-08, 4.74666e-13, + 1.05053e+03, 3.71132e-03, 3.14012e-08, 4.00789e-13, + 7.82169e+02, 2.76204e-03, 2.33559e-08, 2.97932e-13, + 5.28995e+02, 1.86748e-03, 1.57854e-08, 2.01282e-13, + 3.32978e+02, 1.17527e-03, 9.93166e-09, 1.26606e-13, + 1.98632e+02, 7.00988e-04, 5.92262e-09, 7.54858e-14, + 1.13813e+02, 4.01617e-04, 3.39280e-09, 4.32365e-14, + 6.32536e+01, 2.23189e-04, 1.88528e-09, 2.40230e-14, + 3.43507e+01, 1.21200e-04, 1.02371e-09, 1.30436e-14, + 1.83277e+01, 6.46641e-05, 5.46160e-10, 6.95860e-15, + 9.64683e+00, 3.40355e-05, 2.87461e-10, 3.66245e-15 }; + + double C25_kpFeS[] = + { 5.18089e-02, 4.97944e-08, 1.27767e-13, 7.39409e-19, + 9.98898e-02, 9.60047e-08, 2.46329e-13, 1.42543e-18, + 1.60420e-01, 1.54180e-07, 3.95589e-13, 2.28909e-18, + 2.36623e-01, 2.27418e-07, 5.83496e-13, 3.37637e-18, + 3.67289e-01, 3.53003e-07, 9.05730e-13, 5.24118e-18, + 5.36230e-01, 5.15376e-07, 1.32237e-12, 7.65247e-18, + 7.64209e-01, 7.34494e-07, 1.88465e-12, 1.09071e-17, + 1.04972e+00, 1.00891e-06, 2.58893e-12, 1.49849e-17, + 1.38083e+00, 1.32717e-06, 3.40583e-12, 1.97167e-17, + 1.74377e+00, 1.67607e-06, 4.30174e-12, 2.49099e-17, + 2.10317e+00, 2.02159e-06, 5.18938e-12, 3.00615e-17, + 2.42155e+00, 2.32777e-06, 5.97696e-12, 3.46445e-17, + 2.66826e+00, 2.56519e-06, 6.58920e-12, 3.82277e-17, + 2.81642e+00, 2.70807e-06, 6.96112e-12, 4.04503e-17, + 2.89877e+00, 2.78835e-06, 7.17920e-12, 4.18739e-17, + 3.08081e+00, 2.96627e-06, 7.66777e-12, 4.51307e-17, + 3.69596e+00, 3.56434e-06, 9.27486e-12, 5.54010e-17, + 5.05776e+00, 4.88601e-06, 1.28025e-11, 7.76522e-17, + 7.07898e+00, 6.85096e-06, 1.80991e-11, 1.11855e-16, + 9.20178e+00, 8.93168e-06, 2.39573e-11, 1.53397e-16, + 1.08226e+01, 1.05533e-05, 2.89938e-11, 1.96013e-16, + 1.16924e+01, 1.14675e-05, 3.24020e-11, 2.32497e-16, + 1.19355e+01, 1.17825e-05, 3.42098e-11, 2.58640e-16, + 1.18230e+01, 1.17613e-05, 3.49907e-11, 2.75275e-16, + 1.15929e+01, 1.16487e-05, 3.54453e-11, 2.86649e-16, + 1.13868e+01, 1.16310e-05, 3.63433e-11, 2.99851e-16, + 1.14199e+01, 1.23167e-05, 4.12834e-11, 3.50696e-16, + 1.29371e+01, 1.75436e-05, 7.43145e-11, 6.75730e-16, + 2.05440e+01, 3.98903e-05, 2.16132e-10, 2.04334e-15, + 4.78755e+01, 1.10160e-04, 6.39249e-10, 5.90057e-15, + 1.21252e+02, 2.78758e-04, 1.57840e-09, 1.39121e-14, + 2.69644e+02, 5.88705e-04, 3.18490e-09, 2.68674e-14, + 5.11453e+02, 1.05406e-03, 5.44914e-09, 4.43131e-14, + 8.53209e+02, 1.66585e-03, 8.25940e-09, 6.51454e-14, + 1.29539e+03, 2.40455e-03, 1.14623e-08, 8.80401e-14 }; + + double C25_kpAl2O3[] = + { 9.93250e-04, 1.98179e-11, 3.95420e-19, 7.88967e-27, + 1.81240e-03, 3.61621e-11, 7.21529e-19, 1.43964e-26, + 2.84365e-03, 5.67382e-11, 1.13208e-18, 2.25879e-26, + 4.14191e-03, 8.26420e-11, 1.64892e-18, 3.29004e-26, + 7.18271e-03, 1.43314e-10, 2.85949e-18, 5.70543e-26, + 1.13364e-02, 2.26190e-10, 4.51309e-18, 9.00479e-26, + 1.77361e-02, 3.53881e-10, 7.06085e-18, 1.40883e-25, + 2.59477e-02, 5.17725e-10, 1.03300e-17, 2.06110e-25, + 3.45425e-02, 6.89214e-10, 1.37516e-17, 2.74381e-25, + 4.22006e-02, 8.42014e-10, 1.68004e-17, 3.35212e-25, + 4.71420e-02, 9.40607e-10, 1.87676e-17, 3.74462e-25, + 4.91934e-02, 9.81537e-10, 1.95842e-17, 3.90757e-25, + 5.05162e-02, 1.00793e-09, 2.01109e-17, 4.01264e-25, + 5.78201e-02, 1.15366e-09, 2.30186e-17, 4.59282e-25, + 8.84237e-02, 1.76428e-09, 3.52021e-17, 7.02374e-25, + 1.78786e-01, 3.56725e-09, 7.11761e-17, 1.42015e-24, + 4.36404e-01, 8.70740e-09, 1.73736e-16, 3.46648e-24, + 1.63796e+00, 3.26816e-08, 6.52083e-16, 1.30108e-23, + 8.50817e+00, 1.69760e-07, 3.38716e-15, 6.75828e-23, + 3.92751e+01, 7.83641e-07, 1.56357e-14, 3.11973e-22, + 1.41433e+02, 2.82196e-06, 5.63055e-14, 1.12344e-21, + 3.83709e+02, 7.65599e-06, 1.52757e-13, 3.04791e-21, + 7.70411e+02, 1.53717e-05, 3.06706e-13, 6.11959e-21, + 1.16399e+03, 2.32246e-05, 4.63392e-13, 9.24589e-21, + 1.37566e+03, 2.74481e-05, 5.47662e-13, 1.09273e-20, + 1.33070e+03, 2.65509e-05, 5.29761e-13, 1.05701e-20, + 1.09978e+03, 2.19435e-05, 4.37830e-13, 8.73585e-21, + 8.05638e+02, 1.60746e-05, 3.20730e-13, 6.39941e-21, + 5.38690e+02, 1.07483e-05, 2.14456e-13, 4.27897e-21, + 3.36338e+02, 6.71083e-06, 1.33899e-13, 2.67163e-21, + 1.99460e+02, 3.97975e-06, 7.94065e-14, 1.58437e-21, + 1.13787e+02, 2.27035e-06, 4.52995e-14, 9.03844e-22, + 6.30411e+01, 1.25784e-06, 2.50971e-14, 5.00753e-22, + 3.41529e+01, 6.81441e-07, 1.35965e-14, 2.71286e-22, + 1.81893e+01, 3.62924e-07, 7.24128e-15, 1.44483e-22 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab0] = C25_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C25_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C25_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C25_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C25_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C25_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C25_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C25_kpFeS [itab]; + my_rates->SN0_kpAl2O3 [itab0] = C25_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_C30(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 4.99965e-02; + my_rates->SN0_XO [iSN] = 7.32832e-01; + my_rates->SN0_XMg[iSN] = 3.87430e-02; + my_rates->SN0_XAl[iSN] = 8.61678e-04; + my_rates->SN0_XSi[iSN] = 7.18810e-02; + my_rates->SN0_XS [iSN] = 3.70455e-02; + my_rates->SN0_XFe[iSN] = 1.45822e-02; + + my_rates->SN0_fC [iSN] = 4.93773e-02; + my_rates->SN0_fO [iSN] = 7.29130e-01; + my_rates->SN0_fMg[iSN] = 3.76731e-02; + my_rates->SN0_fAl[iSN] = 8.61678e-04; + my_rates->SN0_fSi[iSN] = 4.01269e-02; + my_rates->SN0_fS [iSN] = 3.68812e-02; + my_rates->SN0_fFe[iSN] = 1.23641e-02; + + my_rates->SN0_fSiM [iSN] = 2.91389e-02; + my_rates->SN0_fFeM [iSN] = 1.93065e-03; + my_rates->SN0_fMg2SiO4 [iSN] = 7.73041e-04; + my_rates->SN0_fMgSiO3 [iSN] = 4.17376e-06; + my_rates->SN0_fAC [iSN] = 6.19235e-04; + my_rates->SN0_fSiO2D [iSN] = 5.27016e-03; + my_rates->SN0_fMgO [iSN] = 1.33978e-03; + my_rates->SN0_fFeS [iSN] = 4.51744e-04; + my_rates->SN0_fAl2O3 [iSN] = 5.79251e-12; + + itab0 = 3 * iSN; + my_rates->SN0_r0SiM [itab0 + 0] = 2.56305e-05; + my_rates->SN0_r0FeM [itab0 + 0] = 2.05800e-05; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.70227e-07; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.02156e-06; + my_rates->SN0_r0AC [itab0 + 0] = 1.17005e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.62875e-06; + my_rates->SN0_r0MgO [itab0 + 0] = 2.32229e-06; + my_rates->SN0_r0FeS [itab0 + 0] = 1.69769e-06; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 7.63588e-08; + + my_rates->SN0_r0SiM [itab0 + 1] = 1.02092e-09; + my_rates->SN0_r0FeM [itab0 + 1] = 5.92424e-10; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 6.29420e-13; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.31765e-12; + my_rates->SN0_r0AC [itab0 + 1] = 2.37154e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.12314e-11; + my_rates->SN0_r0MgO [itab0 + 1] = 1.39783e-11; + my_rates->SN0_r0FeS [itab0 + 1] = 6.40794e-12; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 8.88224e-15; + + my_rates->SN0_r0SiM [itab0 + 2] = 5.78476e-14; + my_rates->SN0_r0FeM [itab0 + 2] = 2.26690e-14; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 1.71079e-18; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.63083e-18; + my_rates->SN0_r0AC [itab0 + 2] = 7.59875e-18; + my_rates->SN0_r0SiO2D [itab0 + 2] = 1.91031e-16; + my_rates->SN0_r0MgO [itab0 + 2] = 1.49800e-16; + my_rates->SN0_r0FeS [itab0 + 2] = 4.40126e-17; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 1.42247e-21; + + NTd = 35; + Nmom = 4; + + double C30_kpSiM[] = + { 1.52613e-01, 3.87036e-06, 1.51475e-10, 8.34686e-15, + 1.92410e-01, 4.88554e-06, 1.91604e-10, 1.05937e-14, + 2.42503e-01, 6.16264e-06, 2.42001e-10, 1.34057e-14, + 3.05564e-01, 7.77004e-06, 3.05397e-10, 1.69392e-14, + 3.85174e-01, 9.80462e-06, 3.86046e-10, 2.14732e-14, + 4.85438e-01, 1.23675e-05, 4.87634e-10, 2.71828e-14, + 6.11833e-01, 1.56019e-05, 6.16102e-10, 3.44270e-14, + 7.71157e-01, 1.96838e-05, 7.78585e-10, 4.36231e-14, + 9.71669e-01, 2.48269e-05, 9.83743e-10, 5.52763e-14, + 1.22169e+00, 3.12457e-05, 1.24021e-09, 6.98829e-14, + 1.51883e+00, 3.88844e-05, 1.54619e-09, 8.73862e-14, + 1.83610e+00, 4.70620e-05, 1.87584e-09, 1.06471e-13, + 2.15867e+00, 5.54249e-05, 2.21779e-09, 1.26800e-13, + 2.56252e+00, 6.59468e-05, 2.65228e-09, 1.53070e-13, + 3.24657e+00, 8.37697e-05, 3.38561e-09, 1.97020e-13, + 4.37158e+00, 1.13090e-04, 4.58835e-09, 2.68525e-13, + 5.89356e+00, 1.52861e-04, 6.22099e-09, 3.65325e-13, + 7.62770e+00, 1.98484e-04, 8.10272e-09, 4.76950e-13, + 9.48448e+00, 2.48132e-04, 1.01763e-08, 6.00571e-13, + 1.17614e+01, 3.11117e-04, 1.28785e-08, 7.63878e-13, + 1.52604e+01, 4.11692e-04, 1.73236e-08, 1.03683e-12, + 2.04857e+01, 5.67120e-04, 2.43755e-08, 1.47603e-12, + 2.67121e+01, 7.65926e-04, 3.38756e-08, 2.08532e-12, + 3.30214e+01, 1.00600e-03, 4.67023e-08, 2.95970e-12, + 3.94796e+01, 1.32148e-03, 6.59032e-08, 4.35947e-12, + 4.60630e+01, 1.71870e-03, 9.26057e-08, 6.41018e-12, + 5.17888e+01, 2.12529e-03, 1.22060e-07, 8.76593e-12, + 5.52863e+01, 2.42692e-03, 1.45553e-07, 1.07154e-11, + 5.60930e+01, 2.55895e-03, 1.57221e-07, 1.17347e-11, + 5.70683e+01, 2.61927e-03, 1.61476e-07, 1.20713e-11, + 7.25749e+01, 3.09971e-03, 1.82166e-07, 1.32162e-11, + 1.59194e+02, 5.49929e-03, 2.77545e-07, 1.82852e-11, + 4.83739e+02, 1.31658e-02, 5.43977e-07, 3.13196e-11, + 1.39550e+03, 3.19882e-02, 1.11499e-06, 5.65773e-11, + 3.29912e+03, 6.76125e-02, 2.08154e-06, 9.54501e-11 }; + + double C30_kpFeM[] = + { 7.21495e-02, 2.58300e-06, 1.19134e-10, 6.77090e-15, + 1.09797e-01, 3.79107e-06, 1.69411e-10, 9.39020e-15, + 1.55805e-01, 5.26522e-06, 2.30859e-10, 1.26025e-14, + 2.12966e-01, 7.09577e-06, 3.07229e-10, 1.66015e-14, + 3.02975e-01, 9.74053e-06, 4.08459e-10, 2.15040e-14, + 4.17015e-01, 1.30295e-05, 5.32431e-10, 2.74392e-14, + 5.71703e-01, 1.73021e-05, 6.86687e-10, 3.45374e-14, + 7.82114e-01, 2.28860e-05, 8.80449e-10, 4.31318e-14, + 1.06869e+00, 3.02137e-05, 1.12556e-09, 5.36402e-14, + 1.45194e+00, 3.97008e-05, 1.43310e-09, 6.64513e-14, + 1.96519e+00, 5.19736e-05, 1.81745e-09, 8.19495e-14, + 2.63479e+00, 6.74573e-05, 2.28640e-09, 1.00267e-13, + 3.47952e+00, 8.64064e-05, 2.84327e-09, 1.21406e-13, + 4.51582e+00, 1.09014e-04, 3.48958e-09, 1.45307e-13, + 5.75506e+00, 1.35409e-04, 4.22673e-09, 1.71980e-13, + 7.20522e+00, 1.65686e-04, 5.05643e-09, 2.01492e-13, + 8.86719e+00, 1.99826e-04, 5.97834e-09, 2.33868e-13, + 1.07378e+01, 2.37775e-04, 6.99239e-09, 2.69183e-13, + 1.28337e+01, 2.79956e-04, 8.11382e-09, 3.08137e-13, + 1.52347e+01, 3.28163e-04, 9.39756e-09, 3.52929e-13, + 1.81342e+01, 3.86588e-04, 1.09665e-08, 4.08289e-13, + 2.19061e+01, 4.63288e-04, 1.30553e-08, 4.83202e-13, + 2.72090e+01, 5.72531e-04, 1.60822e-08, 5.93756e-13, + 3.51270e+01, 7.37785e-04, 2.07358e-08, 7.66520e-13, + 4.72945e+01, 9.93265e-04, 2.79935e-08, 1.03837e-12, + 6.60183e+01, 1.38363e-03, 3.90367e-08, 1.45073e-12, + 9.46224e+01, 1.96740e-03, 5.52478e-08, 2.04604e-12, + 1.38263e+02, 2.83025e-03, 7.85071e-08, 2.87658e-12, + 2.05210e+02, 4.10585e-03, 1.11674e-07, 4.02015e-12, + 3.08399e+02, 5.99700e-03, 1.58965e-07, 5.58896e-12, + 4.67338e+02, 8.79616e-03, 2.26155e-07, 7.72827e-12, + 7.10129e+02, 1.29022e-02, 3.20597e-07, 1.06077e-11, + 1.07381e+03, 1.88070e-02, 4.50609e-07, 1.43975e-11, + 1.59524e+03, 2.69407e-02, 6.22216e-07, 1.91854e-11, + 2.28747e+03, 3.73289e-02, 8.32996e-07, 2.48404e-11 }; + + double C30_kpMg2SiO4[] = + { 1.05240e-01, 4.94867e-08, 6.62401e-14, 1.80043e-19, + 1.32588e-01, 6.23464e-08, 8.34533e-14, 2.26830e-19, + 1.67016e-01, 7.85357e-08, 1.05123e-13, 2.85730e-19, + 2.10360e-01, 9.89168e-08, 1.32405e-13, 3.59881e-19, + 2.71887e-01, 1.27849e-07, 1.71131e-13, 4.65142e-19, + 3.55694e-01, 1.67257e-07, 2.23881e-13, 6.08518e-19, + 4.84932e-01, 2.28028e-07, 3.05226e-13, 8.29619e-19, + 6.99767e-01, 3.29050e-07, 4.40448e-13, 1.19716e-18, + 1.05860e+00, 4.97781e-07, 6.66304e-13, 1.81105e-18, + 1.62902e+00, 7.66009e-07, 1.02534e-12, 2.78694e-18, + 2.54260e+00, 1.19560e-06, 1.60037e-12, 4.34992e-18, + 3.96488e+00, 1.86440e-06, 2.49561e-12, 6.78334e-18, + 6.10630e+00, 2.87136e-06, 3.84349e-12, 1.04472e-17, + 9.28767e+00, 4.36734e-06, 5.84598e-12, 1.58906e-17, + 1.39265e+01, 6.54868e-06, 8.76595e-12, 2.38284e-17, + 2.05383e+01, 9.65780e-06, 1.29279e-11, 3.51435e-17, + 3.00651e+01, 1.41377e-05, 1.89253e-11, 5.14515e-17, + 4.55105e+01, 2.14011e-05, 2.86497e-11, 7.79011e-17, + 7.47848e+01, 3.51681e-05, 4.70833e-11, 1.28054e-16, + 1.29623e+02, 6.09573e-05, 8.16150e-11, 2.22014e-16, + 2.14824e+02, 1.01026e-04, 1.35269e-10, 3.68020e-16, + 3.20010e+02, 1.50495e-04, 2.01516e-10, 5.48326e-16, + 4.29781e+02, 2.02124e-04, 2.70665e-10, 7.36593e-16, + 5.30850e+02, 2.49665e-04, 3.34350e-10, 9.10050e-16, + 5.99723e+02, 2.82064e-04, 3.77759e-10, 1.02832e-15, + 6.06569e+02, 2.85288e-04, 3.82090e-10, 1.04017e-15, + 5.43292e+02, 2.55531e-04, 3.42243e-10, 9.31723e-16, + 4.33571e+02, 2.03926e-04, 2.73131e-10, 7.43589e-16, + 3.13340e+02, 1.47377e-04, 1.97394e-10, 5.37419e-16, + 2.09022e+02, 9.83146e-05, 1.31685e-10, 3.58547e-16, + 1.31159e+02, 6.16930e-05, 8.26409e-11, 2.25056e-16, + 7.90789e+01, 3.72049e-05, 4.98596e-11, 1.35886e-16, + 4.73566e+01, 2.23007e-05, 2.99370e-11, 8.18168e-17, + 2.96727e+01, 1.40105e-05, 1.88993e-11, 5.20353e-17, + 2.05268e+01, 9.75253e-06, 1.32995e-11, 3.71721e-17 }; + + double C30_kpMgSiO3[] = + { 2.19890e-02, 2.24631e-08, 2.89738e-14, 5.78493e-20, + 3.90612e-02, 3.99034e-08, 5.14691e-14, 1.02764e-19, + 6.05539e-02, 6.18594e-08, 7.97889e-14, 1.59308e-19, + 8.76116e-02, 8.95004e-08, 1.15442e-13, 2.30492e-19, + 1.43288e-01, 1.46377e-07, 1.88803e-13, 3.76970e-19, + 2.19266e-01, 2.23993e-07, 2.88916e-13, 5.76861e-19, + 3.36256e-01, 3.43505e-07, 4.43068e-13, 8.84648e-19, + 5.14336e-01, 5.25424e-07, 6.77716e-13, 1.35317e-18, + 7.97217e-01, 8.14404e-07, 1.05046e-12, 2.09745e-18, + 1.25414e+00, 1.28118e-06, 1.65253e-12, 3.29971e-18, + 2.03450e+00, 2.07836e-06, 2.68078e-12, 5.35315e-18, + 3.34648e+00, 3.41863e-06, 4.40956e-12, 8.80595e-18, + 5.45894e+00, 5.57665e-06, 7.19317e-12, 1.43665e-17, + 8.82120e+00, 9.01141e-06, 1.16237e-11, 2.32195e-17, + 1.41826e+01, 1.44884e-05, 1.86888e-11, 3.73434e-17, + 2.28421e+01, 2.33348e-05, 3.01009e-11, 6.01739e-17, + 3.71183e+01, 3.79191e-05, 4.89167e-11, 9.78570e-17, + 6.14292e+01, 6.27552e-05, 8.09620e-11, 1.62128e-16, + 1.03850e+02, 1.06093e-04, 1.36885e-10, 2.74448e-16, + 1.75514e+02, 1.79307e-04, 2.31368e-10, 4.64387e-16, + 2.82073e+02, 2.88172e-04, 3.71865e-10, 7.46941e-16, + 4.14542e+02, 4.23507e-04, 5.46530e-10, 1.09837e-15, + 5.60007e+02, 5.72126e-04, 7.38347e-10, 1.48437e-15, + 7.11091e+02, 7.26489e-04, 9.37565e-10, 1.88456e-15, + 8.40894e+02, 8.59108e-04, 1.10867e-09, 2.22674e-15, + 8.95416e+02, 9.14814e-04, 1.18049e-09, 2.36840e-15, + 8.40506e+02, 8.58713e-04, 1.10802e-09, 2.22074e-15, + 6.96770e+02, 7.11863e-04, 9.18488e-10, 1.83938e-15, + 5.18262e+02, 5.29487e-04, 6.83149e-10, 1.36732e-15, + 3.52905e+02, 3.60548e-04, 4.65172e-10, 9.30726e-16, + 2.24242e+02, 2.29099e-04, 2.95579e-10, 5.91332e-16, + 1.35153e+02, 1.38081e-04, 1.78153e-10, 3.56469e-16, + 7.83239e+01, 8.00228e-05, 1.03253e-10, 2.06735e-16, + 4.41660e+01, 4.51272e-05, 5.82391e-11, 1.16797e-16, + 2.46140e+01, 2.51643e-05, 3.25109e-11, 6.54871e-17 }; + + double C30_kpAC[] = + { 3.27960e-01, 3.83729e-07, 7.77768e-13, 2.49208e-18, + 4.38752e-01, 5.13360e-07, 1.04052e-12, 3.33400e-18, + 5.78230e-01, 6.76557e-07, 1.37130e-12, 4.39392e-18, + 7.53823e-01, 8.82009e-07, 1.78773e-12, 5.72828e-18, + 1.04013e+00, 1.21701e-06, 2.46677e-12, 7.90427e-18, + 1.41736e+00, 1.65839e-06, 3.36142e-12, 1.07712e-17, + 1.95293e+00, 2.28504e-06, 4.63158e-12, 1.48415e-17, + 2.71531e+00, 3.17707e-06, 6.43967e-12, 2.06359e-17, + 3.79677e+00, 4.44245e-06, 9.00459e-12, 2.88564e-17, + 5.29746e+00, 6.19839e-06, 1.25639e-11, 4.02650e-17, + 7.37839e+00, 8.63325e-06, 1.74996e-11, 5.60866e-17, + 1.02169e+01, 1.19546e-05, 2.42326e-11, 7.76741e-17, + 1.40423e+01, 1.64308e-05, 3.33069e-11, 1.06774e-16, + 1.92025e+01, 2.24692e-05, 4.55495e-11, 1.46048e-16, + 2.61625e+01, 3.06137e-05, 6.20638e-11, 1.99051e-16, + 3.55322e+01, 4.15788e-05, 8.43006e-11, 2.70467e-16, + 4.81640e+01, 5.63626e-05, 1.14288e-10, 3.66871e-16, + 6.53224e+01, 7.64461e-05, 1.55039e-10, 4.98051e-16, + 8.87770e+01, 1.03904e-04, 2.10775e-10, 6.77818e-16, + 1.20724e+02, 1.41310e-04, 2.86753e-10, 9.23530e-16, + 1.63658e+02, 1.91596e-04, 3.88991e-10, 1.25555e-15, + 2.20645e+02, 2.58372e-04, 5.24942e-10, 1.69987e-15, + 2.96236e+02, 3.47007e-04, 7.05751e-10, 2.29590e-15, + 3.97277e+02, 4.65581e-04, 9.48153e-10, 3.10191e-15, + 5.32000e+02, 6.23846e-04, 1.27229e-09, 4.18567e-15, + 7.07873e+02, 8.30738e-04, 1.69662e-09, 5.60591e-15, + 9.32623e+02, 1.09569e-03, 2.24083e-09, 7.42175e-15, + 1.21977e+03, 1.43532e-03, 2.93992e-09, 9.74128e-15, + 1.59377e+03, 1.87988e-03, 3.85840e-09, 1.27719e-14, + 2.09261e+03, 2.47712e-03, 5.09977e-09, 1.68549e-14, + 2.77023e+03, 3.29669e-03, 6.81899e-09, 2.25141e-14, + 3.70299e+03, 4.44048e-03, 9.24971e-09, 3.05579e-14, + 5.00261e+03, 6.06097e-03, 1.27486e-08, 4.22365e-14, + 6.83605e+03, 8.38300e-03, 1.78358e-08, 5.93501e-14, + 9.45120e+03, 1.17154e-02, 2.51744e-08, 8.40301e-14 }; + + double C30_kpSiO2D[] = + { 7.60354e-02, 1.23833e-07, 8.53754e-13, 1.45191e-17, + 9.07201e-02, 1.47751e-07, 1.01868e-12, 1.73242e-17, + 1.09207e-01, 1.77861e-07, 1.22631e-12, 2.08557e-17, + 1.32481e-01, 2.15768e-07, 1.48770e-12, 2.53015e-17, + 1.58907e-01, 2.58811e-07, 1.78454e-12, 3.03507e-17, + 1.91564e-01, 3.12003e-07, 2.15137e-12, 3.65904e-17, + 2.30490e-01, 3.75405e-07, 2.58860e-12, 4.40274e-17, + 2.76795e-01, 4.50827e-07, 3.10875e-12, 5.28751e-17, + 3.33074e-01, 5.42499e-07, 3.74099e-12, 6.36301e-17, + 4.05326e-01, 6.60191e-07, 4.55275e-12, 7.74389e-17, + 5.08163e-01, 8.27703e-07, 5.70817e-12, 9.70950e-17, + 6.72477e-01, 1.09537e-06, 7.55468e-12, 1.28511e-16, + 9.48561e-01, 1.54515e-06, 1.06581e-11, 1.81319e-16, + 1.41791e+00, 2.30989e-06, 1.59363e-11, 2.71154e-16, + 2.19508e+00, 3.57636e-06, 2.46813e-11, 4.20045e-16, + 3.46738e+00, 5.65063e-06, 3.90198e-11, 6.64369e-16, + 5.76921e+00, 9.40776e-06, 6.50678e-11, 1.10919e-15, + 1.17225e+01, 1.91430e-05, 1.32874e-10, 2.27105e-15, + 3.16576e+01, 5.17610e-05, 3.60367e-10, 6.17301e-15, + 8.68678e+01, 1.42065e-04, 9.89621e-10, 1.69586e-14, + 1.92388e+02, 3.14591e-04, 2.19062e-09, 3.75294e-14, + 3.36374e+02, 5.49866e-04, 3.82570e-09, 6.54980e-14, + 5.05999e+02, 8.26100e-04, 5.72796e-09, 9.78085e-14, + 7.20701e+02, 1.17289e-03, 8.06418e-09, 1.36816e-13, + 9.77142e+02, 1.58336e-03, 1.07627e-08, 1.81003e-13, + 1.18576e+03, 1.91391e-03, 1.28756e-08, 2.14810e-13, + 1.23749e+03, 1.99168e-03, 1.32966e-08, 2.20518e-13, + 1.11076e+03, 1.78423e-03, 1.18503e-08, 1.95740e-13, + 8.75424e+02, 1.40444e-03, 9.29642e-09, 1.53150e-13, + 6.21466e+02, 9.96201e-04, 6.57984e-09, 1.08212e-13, + 4.06780e+02, 6.51722e-04, 4.29860e-09, 7.06171e-14, + 2.50252e+02, 4.00808e-04, 2.64130e-09, 4.33611e-14, + 1.46882e+02, 2.35201e-04, 1.54913e-09, 2.54207e-14, + 8.32048e+01, 1.33228e-04, 8.77332e-10, 1.43944e-14, + 4.59015e+01, 7.35091e-05, 4.84195e-10, 7.94538e-15 }; + + double C30_kpMgO[] = + { 2.25389e-04, 5.23412e-10, 3.15038e-15, 3.37599e-20, + 4.04967e-04, 9.40443e-10, 5.66055e-15, 6.06603e-20, + 6.31042e-04, 1.46545e-09, 8.82067e-15, 9.45260e-20, + 9.15653e-04, 2.12641e-09, 1.27990e-14, 1.37160e-19, + 1.52197e-03, 3.53447e-09, 2.12745e-14, 2.27991e-19, + 2.37407e-03, 5.51331e-09, 3.31857e-14, 3.55642e-19, + 3.77209e-03, 8.75995e-09, 5.27284e-14, 5.65083e-19, + 6.14348e-03, 1.42671e-08, 8.58786e-14, 9.20363e-19, + 1.01907e-02, 2.36663e-08, 1.42459e-13, 1.52677e-18, + 1.68897e-02, 3.92242e-08, 2.36116e-13, 2.53063e-18, + 2.96125e-02, 6.87744e-08, 4.14030e-13, 4.43787e-18, + 6.10613e-02, 1.41824e-07, 8.53932e-13, 9.15481e-18, + 1.43400e-01, 3.33097e-07, 2.00598e-12, 2.15106e-17, + 3.27386e-01, 7.60540e-07, 4.58100e-12, 4.91345e-17, + 6.39460e-01, 1.48568e-06, 8.95096e-12, 9.60338e-17, + 1.05151e+00, 2.44421e-06, 1.47414e-11, 1.58361e-16, + 1.55897e+00, 3.63523e-06, 2.20702e-11, 2.39002e-16, + 2.94595e+00, 6.92078e-06, 4.26541e-11, 4.70201e-16, + 1.32939e+01, 3.11374e-05, 1.90589e-10, 2.08296e-15, + 7.10280e+01, 1.65213e-04, 9.96517e-10, 1.06988e-14, + 2.54734e+02, 5.90224e-04, 3.53091e-09, 3.75292e-14, + 5.99997e+02, 1.38734e-03, 8.26333e-09, 8.73603e-14, + 9.93558e+02, 2.29460e-03, 1.36329e-08, 1.43684e-13, + 1.24146e+03, 2.86493e-03, 1.69946e-08, 1.78772e-13, + 1.24450e+03, 2.87058e-03, 1.70110e-08, 1.78725e-13, + 1.05332e+03, 2.42888e-03, 1.43842e-08, 1.51004e-13, + 7.84315e+02, 1.80814e-03, 1.07031e-08, 1.12298e-13, + 5.30478e+02, 1.22276e-03, 7.23576e-09, 7.58903e-14, + 3.33924e+02, 7.69623e-04, 4.55334e-09, 4.77443e-14, + 1.99202e+02, 4.59084e-04, 2.71568e-09, 2.84703e-14, + 1.14141e+02, 2.63040e-04, 1.55583e-09, 1.63087e-14, + 6.34373e+01, 1.46185e-04, 8.64588e-10, 9.06207e-15, + 3.44508e+01, 7.93863e-05, 4.69493e-10, 4.92062e-15, + 1.83812e+01, 4.23560e-05, 2.50488e-10, 2.62517e-15, + 9.67501e+00, 2.22941e-05, 1.31841e-10, 1.38170e-15 }; + + double C30_kpFeS[] = + { 5.18102e-02, 8.79700e-08, 3.32172e-13, 2.28308e-18, + 9.98920e-02, 1.69607e-07, 6.40403e-13, 4.40131e-18, + 1.60423e-01, 2.72381e-07, 1.02844e-12, 7.06800e-18, + 2.36628e-01, 4.01766e-07, 1.51696e-12, 1.04252e-17, + 3.67296e-01, 6.23631e-07, 2.35471e-12, 1.61832e-17, + 5.36243e-01, 9.10491e-07, 3.43791e-12, 2.36285e-17, + 7.64229e-01, 1.29761e-06, 4.89979e-12, 3.36782e-17, + 1.04975e+00, 1.78244e-06, 6.73094e-12, 4.62695e-17, + 1.38087e+00, 2.34473e-06, 8.85504e-12, 6.08809e-17, + 1.74385e+00, 2.96123e-06, 1.11849e-11, 7.69178e-17, + 2.10328e+00, 3.57180e-06, 1.34937e-11, 9.28279e-17, + 2.42172e+00, 4.11304e-06, 1.55431e-11, 1.06984e-16, + 2.66854e+00, 4.53297e-06, 1.71379e-11, 1.18057e-16, + 2.81685e+00, 4.78622e-06, 1.81100e-11, 1.24934e-16, + 2.89955e+00, 4.92990e-06, 1.86888e-11, 1.29362e-16, + 3.08249e+00, 5.24916e-06, 1.99900e-11, 1.39496e-16, + 3.69977e+00, 6.31698e-06, 2.42367e-11, 1.71353e-16, + 5.06558e+00, 8.67290e-06, 3.35347e-11, 2.40280e-16, + 7.09332e+00, 1.21816e-05, 4.75377e-11, 3.46171e-16, + 9.22649e+00, 1.59270e-05, 6.32195e-11, 4.74390e-16, + 1.08624e+01, 1.89007e-05, 7.70051e-11, 6.04198e-16, + 1.17514e+01, 2.06434e-05, 8.66021e-11, 7.12327e-16, + 1.20172e+01, 2.13237e-05, 9.19108e-11, 7.86989e-16, + 1.19350e+01, 2.14078e-05, 9.44200e-11, 8.32977e-16, + 1.17499e+01, 2.13514e-05, 9.60658e-11, 8.64823e-16, + 1.16255e+01, 2.15518e-05, 9.90976e-11, 9.04821e-16, + 1.19573e+01, 2.36139e-05, 1.14559e-10, 1.06630e-15, + 1.51193e+01, 3.80077e-05, 2.17630e-10, 2.11441e-15, + 2.88990e+01, 9.93223e-05, 6.64795e-10, 6.60023e-15, + 7.41785e+01, 2.87865e-04, 1.99265e-09, 1.93332e-14, + 1.88656e+02, 7.26466e-04, 4.90072e-09, 4.57065e-14, + 4.09136e+02, 1.50900e-03, 9.80616e-09, 8.81118e-14, + 7.53739e+02, 2.65184e-03, 1.66314e-08, 1.44869e-13, + 1.22335e+03, 4.11549e-03, 2.50007e-08, 2.12244e-13, + 1.81062e+03, 5.83587e-03, 3.44214e-08, 2.85851e-13 }; + + double C30_kpAl2O3[] = + { 9.93250e-04, 7.58434e-11, 8.82228e-18, 1.41287e-24, + 1.81240e-03, 1.38393e-10, 1.60982e-17, 2.57809e-24, + 2.84365e-03, 2.17138e-10, 2.52580e-17, 4.04502e-24, + 4.14191e-03, 3.16271e-10, 3.67894e-17, 5.89176e-24, + 7.18271e-03, 5.48463e-10, 6.37986e-17, 1.02172e-23, + 1.13364e-02, 8.65631e-10, 1.00692e-16, 1.61257e-23, + 1.77361e-02, 1.35430e-09, 1.57536e-16, 2.52291e-23, + 2.59477e-02, 1.98134e-09, 2.30474e-16, 3.69100e-23, + 3.45425e-02, 2.63763e-09, 3.06815e-16, 4.91359e-23, + 4.22006e-02, 3.22239e-09, 3.74836e-16, 6.00294e-23, + 4.71420e-02, 3.59971e-09, 4.18726e-16, 6.70583e-23, + 4.91934e-02, 3.75635e-09, 4.36947e-16, 6.99764e-23, + 5.05162e-02, 3.85735e-09, 4.48697e-16, 7.18580e-23, + 5.78201e-02, 4.41508e-09, 5.13572e-16, 8.22477e-23, + 8.84237e-02, 6.75193e-09, 7.85401e-16, 1.25781e-22, + 1.78786e-01, 1.36519e-08, 1.58802e-15, 2.54319e-22, + 4.36405e-01, 3.33234e-08, 3.87627e-15, 6.20781e-22, + 1.63797e+00, 1.25074e-07, 1.45490e-14, 2.33003e-21, + 8.50820e+00, 6.49679e-07, 7.55727e-14, 1.21029e-20, + 3.92752e+01, 2.99901e-06, 3.48854e-13, 5.58686e-20, + 1.41437e+02, 1.08001e-05, 1.25630e-12, 2.01195e-19, + 3.83709e+02, 2.92996e-05, 3.40821e-12, 5.45820e-19, + 7.70412e+02, 5.88278e-05, 6.84300e-12, 1.09590e-18, + 1.16399e+03, 8.88808e-05, 1.03388e-11, 1.65574e-18, + 1.37566e+03, 1.05044e-04, 1.22190e-11, 1.95685e-18, + 1.33070e+03, 1.01611e-04, 1.18196e-11, 1.89289e-18, + 1.09978e+03, 8.39785e-05, 9.76864e-12, 1.56444e-18, + 8.05639e+02, 6.15177e-05, 7.15589e-12, 1.14600e-18, + 5.38690e+02, 4.11337e-05, 4.78477e-12, 7.66273e-19, + 3.36338e+02, 2.56824e-05, 2.98743e-12, 4.78432e-19, + 1.99460e+02, 1.52305e-05, 1.77165e-12, 2.83727e-19, + 1.13787e+02, 8.68865e-06, 1.01068e-12, 1.61859e-19, + 6.30411e+01, 4.81374e-06, 5.59946e-13, 8.96744e-20, + 3.41529e+01, 2.60788e-06, 3.03354e-13, 4.85817e-20, + 1.81893e+01, 1.38891e-06, 1.61561e-13, 2.58738e-20 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab0] = C30_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = C30_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = C30_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = C30_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = C30_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = C30_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = C30_kpMgO [itab]; + my_rates->SN0_kpFeS [itab0] = C30_kpFeS [itab]; + my_rates->SN0_kpAl2O3 [itab0] = C30_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_F13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 6.69235e-01; + my_rates->SN0_XO [iSN] = 3.30556e-01; + my_rates->SN0_XMg[iSN] = 1.86824e-04; + my_rates->SN0_XAl[iSN] = 1.97017e-07; + my_rates->SN0_XSi[iSN] = 1.30184e-05; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 8.90341e-06; + + my_rates->SN0_fC [iSN] = 4.93693e-01; + my_rates->SN0_fO [iSN] = 3.30556e-01; + my_rates->SN0_fMg[iSN] = 1.86824e-04; + my_rates->SN0_fAl[iSN] = 1.97017e-07; + my_rates->SN0_fSi[iSN] = 1.30184e-05; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 8.90341e-06; + + my_rates->SN0_fFeM [iSN] = 6.31648e-26; + my_rates->SN0_fMg2SiO4 [iSN] = 2.06081e-16; + my_rates->SN0_fMgSiO3 [iSN] = 3.19262e-15; + my_rates->SN0_fFe3O4 [iSN] = 4.37192e-15; + my_rates->SN0_fAC [iSN] = 1.75542e-01; + my_rates->SN0_fSiO2D [iSN] = 1.92019e-16; + my_rates->SN0_fAl2O3 [iSN] = 6.23283e-17; + + itab0 = 3 * iSN; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02937e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03307e-08; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 4.03157e-08; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03312e-08; + my_rates->SN0_r0AC [itab0 + 0] = 6.60867e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + + my_rates->SN0_r0FeM [itab0 + 1] = 1.67044e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67330e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.67182e-15; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67336e-15; + my_rates->SN0_r0AC [itab0 + 1] = 5.49310e-11; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; + + my_rates->SN0_r0FeM [itab0 + 2] = 7.11477e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13316e-23; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 7.12190e-23; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13357e-23; + my_rates->SN0_r0AC [itab0 + 2] = 5.25955e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; + + NTd = 35; + Nmom = 4; + + double F13_kpFeM[] = + { 1.23621e-05, 4.98941e-13, 2.07173e-20, 8.83710e-28, + 2.19539e-05, 8.86065e-13, 3.67916e-20, 1.56937e-27, + 3.40291e-05, 1.37342e-12, 5.70280e-20, 2.43256e-27, + 4.92310e-05, 1.98698e-12, 8.25041e-20, 3.51925e-27, + 8.08514e-05, 3.26317e-12, 1.35494e-19, 5.77953e-27, + 1.25020e-04, 5.04574e-12, 2.09508e-19, 8.93651e-27, + 1.96586e-04, 7.93387e-12, 3.29418e-19, 1.40509e-26, + 3.14491e-04, 1.26917e-11, 5.26937e-19, 2.24747e-26, + 5.06850e-04, 2.04532e-11, 8.49130e-19, 3.62146e-26, + 8.07286e-04, 3.25749e-11, 1.35229e-18, 5.76710e-26, + 1.28668e-03, 5.19155e-11, 2.15506e-18, 9.19009e-26, + 2.05241e-03, 8.28056e-11, 3.43709e-18, 1.46562e-25, + 3.27026e-03, 1.31928e-10, 5.47555e-18, 2.33466e-25, + 5.23898e-03, 2.11325e-10, 8.76988e-18, 3.73889e-25, + 8.45023e-03, 3.40811e-10, 1.41417e-17, 6.02834e-25, + 1.37158e-02, 5.53101e-10, 2.29473e-17, 9.78076e-25, + 2.24100e-02, 9.03572e-10, 3.74827e-17, 1.59741e-24, + 3.70042e-02, 1.49181e-09, 6.18765e-17, 2.63669e-24, + 6.21585e-02, 2.50559e-09, 1.03913e-16, 4.42746e-24, + 1.07033e-01, 4.31400e-09, 1.78894e-16, 7.62148e-24, + 1.90089e-01, 7.66095e-09, 3.17659e-16, 1.35323e-23, + 3.49470e-01, 1.40834e-08, 5.83928e-16, 2.48739e-23, + 6.64947e-01, 2.67957e-08, 1.11096e-15, 4.73220e-23, + 1.30413e+00, 5.25515e-08, 2.17873e-15, 9.28021e-23, + 2.61640e+00, 1.05429e-07, 4.37088e-15, 1.86172e-22, + 5.31791e+00, 2.14284e-07, 8.88372e-15, 3.78386e-22, + 1.08366e+01, 4.36654e-07, 1.81025e-14, 7.71039e-22, + 2.19132e+01, 8.82975e-07, 3.66056e-14, 1.55913e-21, + 4.35354e+01, 1.75422e-06, 7.27247e-14, 3.09753e-21, + 8.42362e+01, 3.39422e-06, 1.40714e-13, 5.99335e-21, + 1.57704e+02, 6.35452e-06, 2.63439e-13, 1.12205e-20, + 2.84822e+02, 1.14766e-05, 4.75784e-13, 2.02648e-20, + 4.96653e+02, 2.00121e-05, 8.29639e-13, 3.53363e-20, + 8.39966e+02, 3.38455e-05, 1.40313e-12, 5.97626e-20, + 1.38932e+03, 5.59813e-05, 2.32081e-12, 9.88487e-20 }; + + double F13_kpMg2SiO4[] = + { 1.05240e-01, 4.24440e-09, 1.76098e-16, 7.50693e-24, + 1.32588e-01, 5.34735e-09, 2.21859e-16, 9.45769e-24, + 1.67016e-01, 6.73589e-09, 2.79469e-16, 1.19135e-23, + 2.10360e-01, 8.48395e-09, 3.51995e-16, 1.50053e-23, + 2.71887e-01, 1.09654e-08, 4.54949e-16, 1.93941e-23, + 3.55694e-01, 1.43454e-08, 5.95184e-16, 2.53722e-23, + 4.84932e-01, 1.95577e-08, 8.11439e-16, 3.45910e-23, + 6.99767e-01, 2.82221e-08, 1.17092e-15, 4.99155e-23, + 1.05860e+00, 4.26939e-08, 1.77135e-15, 7.55113e-23, + 1.62902e+00, 6.56994e-08, 2.72584e-15, 1.16200e-22, + 2.54260e+00, 1.02545e-07, 4.25454e-15, 1.81368e-22, + 3.96488e+00, 1.59906e-07, 6.63444e-15, 2.82821e-22, + 6.10630e+00, 2.46271e-07, 1.02177e-14, 4.35572e-22, + 9.28766e+00, 3.74578e-07, 1.55411e-14, 6.62503e-22, + 1.39265e+01, 5.61664e-07, 2.33032e-14, 9.93397e-22, + 2.05382e+01, 8.28321e-07, 3.43667e-14, 1.46502e-21, + 3.00649e+01, 1.21254e-06, 5.03077e-14, 2.14458e-21, + 4.55102e+01, 1.83546e-06, 7.61523e-14, 3.24631e-21, + 7.47839e+01, 3.01609e-06, 1.25136e-13, 5.33445e-21, + 1.29621e+02, 5.22769e-06, 2.16895e-13, 9.24605e-21, + 2.14820e+02, 8.66384e-06, 3.59459e-13, 1.53234e-20, + 3.20002e+02, 1.29059e-05, 5.35460e-13, 2.28262e-20, + 4.29768e+02, 1.73329e-05, 7.19133e-13, 3.06560e-20, + 5.30827e+02, 2.14086e-05, 8.88234e-13, 3.78647e-20, + 5.99694e+02, 2.41861e-05, 1.00347e-12, 4.27771e-20, + 6.06537e+02, 2.44620e-05, 1.01492e-12, 4.32652e-20, + 5.43262e+02, 2.19101e-05, 9.09042e-13, 3.87517e-20, + 4.33545e+02, 1.74852e-05, 7.25453e-13, 3.09255e-20, + 3.13324e+02, 1.26366e-05, 5.24285e-13, 2.23499e-20, + 2.09006e+02, 8.42935e-06, 3.49730e-13, 1.49087e-20, + 1.31150e+02, 5.28937e-06, 2.19454e-13, 9.35513e-21, + 7.90681e+01, 3.18887e-06, 1.32305e-13, 5.64006e-21, + 4.73389e+01, 1.90921e-06, 7.92124e-14, 3.37676e-21, + 2.96409e+01, 1.19544e-06, 4.95982e-14, 2.11433e-21, + 2.04708e+01, 8.25601e-07, 3.42539e-14, 1.46021e-21 }; + + double F13_kpMgSiO3[] = + { 2.19890e-02, 8.86503e-10, 3.67618e-17, 1.56604e-24, + 3.90612e-02, 1.57478e-09, 6.53036e-17, 2.78190e-24, + 6.05539e-02, 2.44128e-09, 1.01236e-16, 4.31259e-24, + 8.76116e-02, 3.53213e-09, 1.46471e-16, 6.23961e-24, + 1.43288e-01, 5.77674e-09, 2.39552e-16, 1.02048e-23, + 2.19266e-01, 8.83988e-09, 3.66575e-16, 1.56159e-23, + 3.36256e-01, 1.35564e-08, 5.62160e-16, 2.39478e-23, + 5.14336e-01, 2.07358e-08, 8.59879e-16, 3.66305e-23, + 7.97216e-01, 3.21404e-08, 1.33281e-15, 5.67770e-23, + 1.25414e+00, 5.05616e-08, 2.09670e-15, 8.93186e-23, + 2.03450e+00, 8.20224e-08, 3.40133e-15, 1.44895e-22, + 3.34648e+00, 1.34916e-07, 5.59472e-15, 2.38333e-22, + 5.45893e+00, 2.20081e-07, 9.12638e-15, 3.88780e-22, + 8.82117e+00, 3.55632e-07, 1.47474e-14, 6.28235e-22, + 1.41825e+01, 5.71778e-07, 2.37106e-14, 1.01006e-21, + 2.28419e+01, 9.20889e-07, 3.81877e-14, 1.62678e-21, + 3.71178e+01, 1.49643e-06, 6.20544e-14, 2.64349e-21, + 6.14272e+01, 2.47648e-06, 1.02696e-13, 4.37479e-21, + 1.03847e+02, 4.18665e-06, 1.73613e-13, 7.39586e-21, + 1.75507e+02, 7.07567e-06, 2.93416e-13, 1.24994e-20, + 2.82060e+02, 1.13715e-05, 4.71555e-13, 2.00880e-20, + 4.14519e+02, 1.67116e-05, 6.93003e-13, 2.95216e-20, + 5.59961e+02, 2.25752e-05, 9.36157e-13, 3.98799e-20, + 7.11024e+02, 2.86655e-05, 1.18871e-12, 5.06385e-20, + 8.40805e+02, 3.38977e-05, 1.40568e-12, 5.98813e-20, + 8.95312e+02, 3.60952e-05, 1.49681e-12, 6.37633e-20, + 8.40415e+02, 3.38819e-05, 1.40503e-12, 5.98535e-20, + 6.96693e+02, 2.80877e-05, 1.16475e-12, 4.96178e-20, + 5.18202e+02, 2.08917e-05, 8.66344e-13, 3.69059e-20, + 3.52864e+02, 1.42260e-05, 5.89927e-13, 2.51306e-20, + 2.24210e+02, 9.03919e-06, 3.74840e-13, 1.59680e-20, + 1.35138e+02, 5.44818e-06, 2.25927e-13, 9.62439e-21, + 7.83119e+01, 3.15720e-06, 1.30924e-13, 5.57730e-21, + 4.41553e+01, 1.78015e-06, 7.38199e-14, 3.14470e-21, + 2.45888e+01, 9.91317e-07, 4.11082e-14, 1.75119e-21 }; + + double F13_kpFe3O4[] = + { 1.47700e-02, 5.95693e-10, 2.47155e-17, 1.05363e-24, + 2.47694e-02, 9.98982e-10, 4.14481e-17, 1.76695e-24, + 3.73580e-02, 1.50669e-09, 6.25133e-17, 2.66496e-24, + 5.32060e-02, 2.14587e-09, 8.90327e-17, 3.79549e-24, + 8.50036e-02, 3.42830e-09, 1.42241e-16, 6.06380e-24, + 1.29213e-01, 5.21132e-09, 2.16220e-16, 9.21750e-24, + 2.00170e-01, 8.07309e-09, 3.34956e-16, 1.42793e-23, + 3.15560e-01, 1.27269e-08, 5.28045e-16, 2.25107e-23, + 5.01384e-01, 2.02214e-08, 8.38995e-16, 3.57666e-23, + 7.88907e-01, 3.18176e-08, 1.32012e-15, 5.62773e-23, + 1.24250e+00, 5.01116e-08, 2.07915e-15, 8.86347e-23, + 1.95225e+00, 7.87365e-08, 3.26681e-15, 1.39265e-22, + 3.04002e+00, 1.22608e-07, 5.08704e-15, 2.16862e-22, + 4.68918e+00, 1.89120e-07, 7.84668e-15, 3.34506e-22, + 7.12599e+00, 2.87400e-07, 1.19243e-14, 5.08338e-22, + 1.05834e+01, 4.26842e-07, 1.77098e-14, 7.54974e-22, + 1.52356e+01, 6.14471e-07, 2.54946e-14, 1.08684e-21, + 2.13345e+01, 8.60449e-07, 3.57003e-14, 1.52192e-21, + 2.98061e+01, 1.20212e-06, 4.98762e-14, 2.12624e-21, + 4.27642e+01, 1.72473e-06, 7.15598e-14, 3.05062e-21, + 6.30370e+01, 2.54236e-06, 1.05483e-13, 4.49679e-21, + 9.29361e+01, 3.74823e-06, 1.55515e-13, 6.62967e-21, + 1.32987e+02, 5.36353e-06, 2.22535e-13, 9.48673e-21, + 1.82150e+02, 7.34635e-06, 3.04803e-13, 1.29938e-20, + 2.40388e+02, 9.69513e-06, 4.02254e-13, 1.71482e-20, + 3.12065e+02, 1.25860e-05, 5.22197e-13, 2.22614e-20, + 4.08414e+02, 1.64718e-05, 6.83423e-13, 2.91345e-20, + 5.49591e+02, 2.21657e-05, 9.19662e-13, 3.92055e-20, + 7.67451e+02, 3.09523e-05, 1.28422e-12, 5.47467e-20, + 1.10725e+03, 4.46570e-05, 1.85283e-12, 7.89869e-20, + 1.62060e+03, 6.53608e-05, 2.71184e-12, 1.15607e-19, + 2.33999e+03, 9.43747e-05, 3.91564e-12, 1.66925e-19, + 3.24367e+03, 1.30821e-04, 5.42783e-12, 2.31390e-19, + 4.25716e+03, 1.71697e-04, 7.12376e-12, 3.03688e-19, + 5.34010e+03, 2.15373e-04, 8.93591e-12, 3.80941e-19 }; + + double F13_kpAC[] = + { 3.27960e-01, 2.16737e-06, 1.80151e-11, 1.72491e-16, + 4.38754e-01, 2.89959e-06, 2.41015e-11, 2.30770e-16, + 5.78235e-01, 3.82140e-06, 3.17638e-11, 3.04139e-16, + 7.53832e-01, 4.98189e-06, 4.14101e-11, 3.96504e-16, + 1.04018e+00, 6.87442e-06, 5.71418e-11, 5.47146e-16, + 1.41746e+00, 9.36786e-06, 7.78688e-11, 7.45623e-16, + 1.95306e+00, 1.29077e-05, 1.07295e-10, 1.02741e-15, + 2.71551e+00, 1.79470e-05, 1.49187e-10, 1.42858e-15, + 3.79717e+00, 2.50964e-05, 2.08623e-10, 1.99781e-15, + 5.29825e+00, 3.50184e-05, 2.91115e-10, 2.78791e-15, + 7.37979e+00, 4.87780e-05, 4.05522e-10, 3.88380e-15, + 1.02197e+01, 6.75525e-05, 5.61646e-10, 5.37953e-15, + 1.40472e+01, 9.28592e-05, 7.72124e-10, 7.39643e-15, + 1.92121e+01, 1.27015e-04, 1.05627e-09, 1.01201e-14, + 2.61803e+01, 1.73108e-04, 1.43985e-09, 1.37985e-14, + 3.55654e+01, 2.35211e-04, 1.95692e-09, 1.87600e-14, + 4.82268e+01, 3.19039e-04, 2.65535e-09, 2.54677e-14, + 6.54410e+01, 4.33093e-04, 3.60654e-09, 3.46142e-14, + 8.90033e+01, 5.89369e-04, 4.91159e-09, 4.71850e-14, + 1.21154e+02, 8.02913e-04, 6.69826e-09, 6.44364e-14, + 1.64484e+02, 1.09135e-03, 9.11847e-09, 8.78899e-14, + 2.22227e+02, 1.47698e-03, 1.23680e-08, 1.19551e-13, + 2.99250e+02, 1.99360e-03, 1.67456e-08, 1.62501e-13, + 4.02841e+02, 2.69134e-03, 2.26888e-08, 2.21192e-13, + 5.41754e+02, 3.62947e-03, 3.07031e-08, 3.00611e-13, + 7.24111e+02, 4.86183e-03, 4.12300e-08, 4.04886e-13, + 9.58822e+02, 6.44664e-03, 5.47294e-08, 5.38055e-13, + 1.26198e+03, 8.49034e-03, 7.20550e-08, 7.07781e-13, + 1.66376e+03, 1.11958e-02, 9.48672e-08, 9.29402e-13, + 2.21388e+03, 1.49013e-02, 1.25959e-07, 1.22898e-12, + 2.99023e+03, 2.01435e-02, 1.69784e-07, 1.64820e-12, + 4.11644e+03, 2.77858e-02, 2.33536e-07, 2.25436e-12, + 5.78855e+03, 3.92074e-02, 3.28708e-07, 3.15462e-12, + 8.29050e+03, 5.63946e-02, 4.71738e-07, 4.50079e-12, + 1.19408e+04, 8.14776e-02, 6.79738e-07, 6.44637e-12 }; + + double F13_kpSiO2D[] = + { 7.60360e-02, 3.06536e-09, 1.27110e-16, 5.41456e-24, + 9.07207e-02, 3.65737e-09, 1.51659e-16, 6.46027e-24, + 1.09208e-01, 4.40266e-09, 1.82564e-16, 7.77673e-24, + 1.32481e-01, 5.34093e-09, 2.21471e-16, 9.43407e-24, + 1.58907e-01, 6.40629e-09, 2.65648e-16, 1.13159e-23, + 1.91565e-01, 7.72285e-09, 3.20241e-16, 1.36414e-23, + 2.30490e-01, 9.29212e-09, 3.85313e-16, 1.64133e-23, + 2.76795e-01, 1.11589e-08, 4.62722e-16, 1.97107e-23, + 3.33074e-01, 1.34277e-08, 5.56804e-16, 2.37184e-23, + 4.05325e-01, 1.63405e-08, 6.77586e-16, 2.88634e-23, + 5.08160e-01, 2.04863e-08, 8.49498e-16, 3.61863e-23, + 6.72472e-01, 2.71105e-08, 1.12418e-15, 4.78871e-23, + 9.48549e-01, 3.82404e-08, 1.58570e-15, 6.75467e-23, + 1.41787e+00, 5.71610e-08, 2.37028e-15, 1.00968e-22, + 2.19502e+00, 8.84912e-08, 3.66944e-15, 1.56308e-22, + 3.46719e+00, 1.39778e-07, 5.79615e-15, 2.46901e-22, + 5.76852e+00, 2.32556e-07, 9.64331e-15, 4.10780e-22, + 1.17194e+01, 4.72463e-07, 1.95915e-14, 8.34544e-22, + 3.16449e+01, 1.27575e-06, 5.29012e-14, 2.25345e-21, + 8.68296e+01, 3.50050e-06, 1.45154e-13, 6.18318e-21, + 1.92300e+02, 7.75250e-06, 3.21470e-13, 1.36938e-20, + 3.36231e+02, 1.35550e-05, 5.62081e-13, 2.39432e-20, + 5.05825e+02, 2.03921e-05, 8.45594e-13, 3.60201e-20, + 7.20624e+02, 2.90517e-05, 1.20468e-12, 5.13160e-20, + 9.77376e+02, 3.94025e-05, 1.63389e-12, 6.95995e-20, + 1.18646e+03, 4.78315e-05, 1.98341e-12, 8.44881e-20, + 1.23845e+03, 4.99275e-05, 2.07033e-12, 8.81904e-20, + 1.11188e+03, 4.48251e-05, 1.85875e-12, 7.91777e-20, + 8.76396e+02, 3.53316e-05, 1.46508e-12, 6.24086e-20, + 6.22207e+02, 2.50840e-05, 1.04015e-12, 4.43077e-20, + 4.07290e+02, 1.64197e-05, 6.80872e-13, 2.90033e-20, + 2.50573e+02, 1.01017e-05, 4.18886e-13, 1.78434e-20, + 1.47073e+02, 5.92921e-06, 2.45865e-13, 1.04732e-20, + 8.33122e+01, 3.35870e-06, 1.39274e-13, 5.93271e-21, + 4.59585e+01, 1.85280e-06, 7.68295e-14, 3.27273e-21 }; + + double F13_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07299e-26, + 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75376e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, + 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45979e-24, + 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, + 4.71420e-02, 1.90051e-09, 7.88079e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, + 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11740e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29670e-24, + 1.78786e-01, 7.20769e-09, 2.98879e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29542e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, + 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48614e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28883e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, + 1.09978e+03, 4.43371e-05, 1.83851e-12, 7.83159e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, + 5.38690e+02, 2.17171e-05, 9.00535e-13, 3.83604e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58728e-06, 1.90220e-13, 8.10285e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48919e-21, + 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, + 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpFeM [itab0] = F13_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F13_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F13_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F13_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F13_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F13_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F13_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_F15(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 6.46299e-01; + my_rates->SN0_XO [iSN] = 3.53548e-01; + my_rates->SN0_XMg[iSN] = 1.29204e-04; + my_rates->SN0_XAl[iSN] = 2.22729e-07; + my_rates->SN0_XSi[iSN] = 1.32242e-05; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 9.66658e-06; + + my_rates->SN0_fC [iSN] = 4.57071e-01; + my_rates->SN0_fO [iSN] = 3.53548e-01; + my_rates->SN0_fMg[iSN] = 1.29204e-04; + my_rates->SN0_fAl[iSN] = 2.22729e-07; + my_rates->SN0_fSi[iSN] = 1.32242e-05; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 9.66658e-06; + + my_rates->SN0_fFeM [iSN] = 1.53361e-25; + my_rates->SN0_fMg2SiO4 [iSN] = 1.56864e-15; + my_rates->SN0_fMgSiO3 [iSN] = 2.13810e-14; + my_rates->SN0_fFe3O4 [iSN] = 1.22287e-14; + my_rates->SN0_fAC [iSN] = 1.89229e-01; + my_rates->SN0_fSiO2D [iSN] = 1.47463e-15; + my_rates->SN0_fAl2O3 [iSN] = 2.15191e-16; + + itab0 = 3 * iSN; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02634e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 4.03318e-08; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 4.03159e-08; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03301e-08; + my_rates->SN0_r0AC [itab0 + 0] = 1.14540e-05; + my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03146e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + + my_rates->SN0_r0FeM [itab0 + 1] = 1.66860e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 1.67341e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.67184e-15; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67324e-15; + my_rates->SN0_r0AC [itab0 + 1] = 1.60512e-10; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67171e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; + + my_rates->SN0_r0FeM [itab0 + 2] = 7.10566e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 7.13397e-23; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 7.12201e-23; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13269e-23; + my_rates->SN0_r0AC [itab0 + 2] = 2.55303e-15; + my_rates->SN0_r0SiO2D [itab0 + 2] = 7.12105e-23; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; + + NTd = 35; + Nmom = 4; + + double F15_kpFeM[] = + { 1.23614e-05, 4.98551e-13, 2.06942e-20, 8.82572e-28, + 2.19525e-05, 8.85374e-13, 3.67505e-20, 1.56735e-27, + 3.40270e-05, 1.37235e-12, 5.69643e-20, 2.42942e-27, + 4.92280e-05, 1.98543e-12, 8.24119e-20, 3.51472e-27, + 8.08465e-05, 3.26062e-12, 1.35343e-19, 5.77209e-27, + 1.25012e-04, 5.04181e-12, 2.09274e-19, 8.92500e-27, + 1.96574e-04, 7.92769e-12, 3.29050e-19, 1.40328e-26, + 3.14473e-04, 1.26818e-11, 5.26348e-19, 2.24457e-26, + 5.06822e-04, 2.04373e-11, 8.48182e-19, 3.61680e-26, + 8.07243e-04, 3.25496e-11, 1.35079e-18, 5.75968e-26, + 1.28661e-03, 5.18753e-11, 2.15265e-18, 9.17827e-26, + 2.05232e-03, 8.27416e-11, 3.43325e-18, 1.46374e-25, + 3.27011e-03, 1.31826e-10, 5.46945e-18, 2.33165e-25, + 5.23877e-03, 2.11162e-10, 8.76012e-18, 3.73409e-25, + 8.44994e-03, 3.40550e-10, 1.41259e-17, 6.02059e-25, + 1.37154e-02, 5.52677e-10, 2.29218e-17, 9.76820e-25, + 2.24094e-02, 9.02883e-10, 3.74411e-17, 1.59536e-24, + 3.70035e-02, 1.49068e-09, 6.18079e-17, 2.63331e-24, + 6.21576e-02, 2.50369e-09, 1.03798e-16, 4.42178e-24, + 1.07032e-01, 4.31074e-09, 1.78696e-16, 7.61171e-24, + 1.90087e-01, 7.65516e-09, 3.17308e-16, 1.35149e-23, + 3.49468e-01, 1.40728e-08, 5.83283e-16, 2.48420e-23, + 6.64945e-01, 2.67755e-08, 1.10973e-15, 4.72613e-23, + 1.30413e+00, 5.25119e-08, 2.17633e-15, 9.26832e-23, + 2.61639e+00, 1.05349e-07, 4.36605e-15, 1.85933e-22, + 5.31790e+00, 2.14123e-07, 8.87391e-15, 3.77901e-22, + 1.08366e+01, 4.36326e-07, 1.80825e-14, 7.70051e-22, + 2.19131e+01, 8.82310e-07, 3.65652e-14, 1.55714e-21, + 4.35353e+01, 1.75290e-06, 7.26444e-14, 3.09356e-21, + 8.42362e+01, 3.39166e-06, 1.40558e-13, 5.98567e-21, + 1.57704e+02, 6.34974e-06, 2.63148e-13, 1.12061e-20, + 2.84822e+02, 1.14680e-05, 4.75258e-13, 2.02388e-20, + 4.96653e+02, 1.99971e-05, 8.28723e-13, 3.52910e-20, + 8.39966e+02, 3.38201e-05, 1.40158e-12, 5.96860e-20, + 1.38932e+03, 5.59392e-05, 2.31824e-12, 9.87221e-20 }; + + double F15_kpMg2SiO4[] = + { 1.05240e-01, 4.24452e-09, 1.76110e-16, 7.50779e-24, + 1.32588e-01, 5.34750e-09, 2.21874e-16, 9.45877e-24, + 1.67016e-01, 6.73607e-09, 2.79487e-16, 1.19149e-23, + 2.10360e-01, 8.48418e-09, 3.52018e-16, 1.50070e-23, + 2.71887e-01, 1.09657e-08, 4.54979e-16, 1.93963e-23, + 3.55694e-01, 1.43458e-08, 5.95222e-16, 2.53751e-23, + 4.84932e-01, 1.95582e-08, 8.11491e-16, 3.45949e-23, + 6.99767e-01, 2.82229e-08, 1.17100e-15, 4.99212e-23, + 1.05860e+00, 4.26950e-08, 1.77146e-15, 7.55199e-23, + 1.62902e+00, 6.57012e-08, 2.72602e-15, 1.16214e-22, + 2.54260e+00, 1.02548e-07, 4.25481e-15, 1.81388e-22, + 3.96488e+00, 1.59911e-07, 6.63487e-15, 2.82853e-22, + 6.10630e+00, 2.46278e-07, 1.02183e-14, 4.35621e-22, + 9.28766e+00, 3.74588e-07, 1.55421e-14, 6.62579e-22, + 1.39265e+01, 5.61679e-07, 2.33047e-14, 9.93510e-22, + 2.05382e+01, 8.28344e-07, 3.43689e-14, 1.46519e-21, + 3.00649e+01, 1.21257e-06, 5.03110e-14, 2.14482e-21, + 4.55102e+01, 1.83551e-06, 7.61572e-14, 3.24668e-21, + 7.47839e+01, 3.01617e-06, 1.25144e-13, 5.33506e-21, + 1.29621e+02, 5.22783e-06, 2.16909e-13, 9.24710e-21, + 2.14820e+02, 8.66407e-06, 3.59482e-13, 1.53252e-20, + 3.20002e+02, 1.29062e-05, 5.35494e-13, 2.28288e-20, + 4.29768e+02, 1.73333e-05, 7.19179e-13, 3.06596e-20, + 5.30827e+02, 2.14092e-05, 8.88291e-13, 3.78690e-20, + 5.99694e+02, 2.41867e-05, 1.00353e-12, 4.27820e-20, + 6.06537e+02, 2.44627e-05, 1.01498e-12, 4.32701e-20, + 5.43262e+02, 2.19107e-05, 9.09100e-13, 3.87561e-20, + 4.33545e+02, 1.74857e-05, 7.25499e-13, 3.09290e-20, + 3.13324e+02, 1.26369e-05, 5.24319e-13, 2.23524e-20, + 2.09006e+02, 8.42958e-06, 3.49753e-13, 1.49104e-20, + 1.31150e+02, 5.28951e-06, 2.19468e-13, 9.35620e-21, + 7.90681e+01, 3.18896e-06, 1.32313e-13, 5.64070e-21, + 4.73389e+01, 1.90926e-06, 7.92175e-14, 3.37715e-21, + 2.96409e+01, 1.19547e-06, 4.96014e-14, 2.11457e-21, + 2.04708e+01, 8.25623e-07, 3.42560e-14, 1.46038e-21 }; + + double F15_kpMgSiO3[] = + { 2.19890e-02, 8.86506e-10, 3.67621e-17, 1.56606e-24, + 3.90612e-02, 1.57479e-09, 6.53041e-17, 2.78195e-24, + 6.05539e-02, 2.44129e-09, 1.01236e-16, 4.31266e-24, + 8.76116e-02, 3.53214e-09, 1.46473e-16, 6.23971e-24, + 1.43288e-01, 5.77677e-09, 2.39554e-16, 1.02050e-23, + 2.19266e-01, 8.83991e-09, 3.66578e-16, 1.56162e-23, + 3.36256e-01, 1.35564e-08, 5.62165e-16, 2.39482e-23, + 5.14336e-01, 2.07359e-08, 8.59887e-16, 3.66311e-23, + 7.97216e-01, 3.21405e-08, 1.33282e-15, 5.67779e-23, + 1.25414e+00, 5.05618e-08, 2.09672e-15, 8.93200e-23, + 2.03450e+00, 8.20227e-08, 3.40136e-15, 1.44897e-22, + 3.34648e+00, 1.34916e-07, 5.59477e-15, 2.38337e-22, + 5.45893e+00, 2.20082e-07, 9.12646e-15, 3.88786e-22, + 8.82117e+00, 3.55633e-07, 1.47476e-14, 6.28245e-22, + 1.41825e+01, 5.71780e-07, 2.37109e-14, 1.01008e-21, + 2.28419e+01, 9.20892e-07, 3.81880e-14, 1.62680e-21, + 3.71178e+01, 1.49644e-06, 6.20550e-14, 2.64353e-21, + 6.14272e+01, 2.47649e-06, 1.02696e-13, 4.37486e-21, + 1.03847e+02, 4.18667e-06, 1.73615e-13, 7.39597e-21, + 1.75507e+02, 7.07570e-06, 2.93419e-13, 1.24996e-20, + 2.82060e+02, 1.13715e-05, 4.71559e-13, 2.00884e-20, + 4.14519e+02, 1.67117e-05, 6.93009e-13, 2.95221e-20, + 5.59961e+02, 2.25753e-05, 9.36165e-13, 3.98805e-20, + 7.11024e+02, 2.86656e-05, 1.18872e-12, 5.06393e-20, + 8.40805e+02, 3.38978e-05, 1.40569e-12, 5.98823e-20, + 8.95312e+02, 3.60953e-05, 1.49682e-12, 6.37643e-20, + 8.40415e+02, 3.38821e-05, 1.40504e-12, 5.98544e-20, + 6.96693e+02, 2.80878e-05, 1.16476e-12, 4.96186e-20, + 5.18202e+02, 2.08918e-05, 8.66351e-13, 3.69065e-20, + 3.52864e+02, 1.42260e-05, 5.89932e-13, 2.51310e-20, + 2.24210e+02, 9.03922e-06, 3.74843e-13, 1.59683e-20, + 1.35138e+02, 5.44820e-06, 2.25929e-13, 9.62454e-21, + 7.83119e+01, 3.15721e-06, 1.30925e-13, 5.57739e-21, + 4.41553e+01, 1.78016e-06, 7.38206e-14, 3.14475e-21, + 2.45888e+01, 9.91321e-07, 4.11086e-14, 1.75122e-21 }; + + double F15_kpFe3O4[] = + { 1.47700e-02, 5.95675e-10, 2.47138e-17, 1.05350e-24, + 2.47694e-02, 9.98953e-10, 4.14453e-17, 1.76673e-24, + 3.73580e-02, 1.50665e-09, 6.25090e-17, 2.66463e-24, + 5.32060e-02, 2.14580e-09, 8.90266e-17, 3.79502e-24, + 8.50036e-02, 3.42820e-09, 1.42232e-16, 6.06304e-24, + 1.29213e-01, 5.21117e-09, 2.16205e-16, 9.21636e-24, + 2.00170e-01, 8.07286e-09, 3.34932e-16, 1.42775e-23, + 3.15560e-01, 1.27266e-08, 5.28008e-16, 2.25079e-23, + 5.01384e-01, 2.02209e-08, 8.38937e-16, 3.57622e-23, + 7.88907e-01, 3.18167e-08, 1.32003e-15, 5.62703e-23, + 1.24250e+00, 5.01101e-08, 2.07900e-15, 8.86237e-23, + 1.95225e+00, 7.87342e-08, 3.26658e-15, 1.39248e-22, + 3.04002e+00, 1.22604e-07, 5.08669e-15, 2.16835e-22, + 4.68918e+00, 1.89115e-07, 7.84613e-15, 3.34465e-22, + 7.12599e+00, 2.87392e-07, 1.19235e-14, 5.08275e-22, + 1.05834e+01, 4.26829e-07, 1.77086e-14, 7.54881e-22, + 1.52356e+01, 6.14453e-07, 2.54928e-14, 1.08671e-21, + 2.13345e+01, 8.60424e-07, 3.56978e-14, 1.52173e-21, + 2.98061e+01, 1.20208e-06, 4.98728e-14, 2.12597e-21, + 4.27642e+01, 1.72468e-06, 7.15548e-14, 3.05024e-21, + 6.30370e+01, 2.54229e-06, 1.05476e-13, 4.49623e-21, + 9.29361e+01, 3.74812e-06, 1.55505e-13, 6.62884e-21, + 1.32987e+02, 5.36337e-06, 2.22519e-13, 9.48555e-21, + 1.82150e+02, 7.34614e-06, 3.04782e-13, 1.29922e-20, + 2.40388e+02, 9.69485e-06, 4.02226e-13, 1.71461e-20, + 3.12065e+02, 1.25856e-05, 5.22160e-13, 2.22586e-20, + 4.08414e+02, 1.64714e-05, 6.83375e-13, 2.91309e-20, + 5.49591e+02, 2.21650e-05, 9.19598e-13, 3.92006e-20, + 7.67451e+02, 3.09514e-05, 1.28413e-12, 5.47399e-20, + 1.10725e+03, 4.46557e-05, 1.85271e-12, 7.89771e-20, + 1.62060e+03, 6.53589e-05, 2.71166e-12, 1.15592e-19, + 2.33999e+03, 9.43719e-05, 3.91537e-12, 1.66904e-19, + 3.24367e+03, 1.30818e-04, 5.42745e-12, 2.31361e-19, + 4.25716e+03, 1.71692e-04, 7.12327e-12, 3.03651e-19, + 5.34010e+03, 2.15367e-04, 8.93529e-12, 3.80893e-19 }; + + double F15_kpAC[] = + { 3.27956e-01, 3.75639e-06, 5.26403e-11, 8.37270e-16, + 4.38770e-01, 5.02579e-06, 7.04309e-11, 1.12026e-15, + 5.78277e-01, 6.62387e-06, 9.28278e-11, 1.47653e-15, + 7.53906e-01, 8.63573e-06, 1.21024e-10, 1.92505e-15, + 1.04036e+00, 1.19174e-05, 1.67020e-10, 2.65676e-15, + 1.41778e+00, 1.62414e-05, 2.27626e-10, 3.62091e-15, + 1.95366e+00, 2.23811e-05, 3.13688e-10, 4.99012e-15, + 2.71664e+00, 3.11237e-05, 4.36248e-10, 6.94018e-15, + 3.79935e+00, 4.35320e-05, 6.10219e-10, 9.70860e-15, + 5.30234e+00, 6.07596e-05, 8.51798e-10, 1.35534e-14, + 7.38743e+00, 8.46654e-05, 1.18710e-09, 1.88910e-14, + 1.02340e+01, 1.17314e-04, 1.64516e-09, 2.61851e-14, + 1.40739e+01, 1.61376e-04, 2.26365e-09, 3.60378e-14, + 1.92619e+01, 2.20951e-04, 3.10040e-09, 4.93757e-14, + 2.62735e+01, 3.01546e-04, 4.23341e-09, 6.74511e-14, + 3.57407e+01, 4.10519e-04, 5.76727e-09, 9.19507e-14, + 4.85587e+01, 5.58361e-04, 7.85200e-09, 1.25306e-13, + 6.60737e+01, 7.60948e-04, 1.07159e-08, 1.71237e-13, + 9.02145e+01, 1.04125e-03, 1.46920e-08, 2.35213e-13, + 1.23479e+02, 1.42959e-03, 2.02271e-08, 3.24675e-13, + 1.68976e+02, 1.96503e-03, 2.79128e-08, 4.49723e-13, + 2.30962e+02, 2.70317e-03, 3.86182e-08, 6.25581e-13, + 3.16043e+02, 3.73154e-03, 5.37252e-08, 8.76701e-13, + 4.33583e+02, 5.17180e-03, 7.51313e-08, 1.23638e-12, + 5.93567e+02, 7.14700e-03, 1.04677e-07, 1.73582e-12, + 8.03334e+02, 9.73553e-03, 1.43375e-07, 2.38969e-12, + 1.06890e+03, 1.29850e-02, 1.91575e-07, 3.19823e-12, + 1.40232e+03, 1.70036e-02, 2.50333e-07, 4.17041e-12, + 1.82952e+03, 2.20557e-02, 3.22829e-07, 5.34792e-12, + 2.39537e+03, 2.86193e-02, 4.15124e-07, 6.81663e-12, + 3.17137e+03, 3.74648e-02, 5.37088e-07, 8.71845e-12, + 4.27121e+03, 4.98190e-02, 7.04376e-07, 1.12776e-11, + 5.87303e+03, 6.75884e-02, 9.40996e-07, 1.48329e-11, + 8.22455e+03, 9.33574e-02, 1.27863e-06, 1.98186e-11, + 1.15719e+04, 1.29494e-01, 1.74429e-06, 2.65764e-11 }; + + double F15_kpSiO2D[] = + { 7.60360e-02, 3.06536e-09, 1.27110e-16, 5.41456e-24, + 9.07207e-02, 3.65737e-09, 1.51659e-16, 6.46027e-24, + 1.09208e-01, 4.40266e-09, 1.82564e-16, 7.77673e-24, + 1.32481e-01, 5.34093e-09, 2.21471e-16, 9.43407e-24, + 1.58907e-01, 6.40629e-09, 2.65648e-16, 1.13159e-23, + 1.91565e-01, 7.72285e-09, 3.20241e-16, 1.36414e-23, + 2.30490e-01, 9.29212e-09, 3.85313e-16, 1.64133e-23, + 2.76795e-01, 1.11589e-08, 4.62722e-16, 1.97107e-23, + 3.33074e-01, 1.34277e-08, 5.56804e-16, 2.37184e-23, + 4.05325e-01, 1.63405e-08, 6.77586e-16, 2.88634e-23, + 5.08160e-01, 2.04863e-08, 8.49498e-16, 3.61864e-23, + 6.72472e-01, 2.71105e-08, 1.12418e-15, 4.78871e-23, + 9.48549e-01, 3.82404e-08, 1.58570e-15, 6.75467e-23, + 1.41787e+00, 5.71610e-08, 2.37028e-15, 1.00968e-22, + 2.19502e+00, 8.84912e-08, 3.66944e-15, 1.56308e-22, + 3.46719e+00, 1.39778e-07, 5.79615e-15, 2.46901e-22, + 5.76852e+00, 2.32556e-07, 9.64331e-15, 4.10780e-22, + 1.17194e+01, 4.72463e-07, 1.95915e-14, 8.34544e-22, + 3.16449e+01, 1.27575e-06, 5.29013e-14, 2.25345e-21, + 8.68296e+01, 3.50050e-06, 1.45154e-13, 6.18318e-21, + 1.92300e+02, 7.75250e-06, 3.21470e-13, 1.36938e-20, + 3.36231e+02, 1.35550e-05, 5.62081e-13, 2.39432e-20, + 5.05825e+02, 2.03921e-05, 8.45594e-13, 3.60201e-20, + 7.20624e+02, 2.90517e-05, 1.20468e-12, 5.13160e-20, + 9.77376e+02, 3.94025e-05, 1.63389e-12, 6.95995e-20, + 1.18646e+03, 4.78315e-05, 1.98341e-12, 8.44881e-20, + 1.23845e+03, 4.99275e-05, 2.07033e-12, 8.81904e-20, + 1.11188e+03, 4.48251e-05, 1.85875e-12, 7.91777e-20, + 8.76396e+02, 3.53316e-05, 1.46508e-12, 6.24086e-20, + 6.22207e+02, 2.50840e-05, 1.04015e-12, 4.43077e-20, + 4.07290e+02, 1.64197e-05, 6.80872e-13, 2.90033e-20, + 2.50573e+02, 1.01017e-05, 4.18886e-13, 1.78434e-20, + 1.47073e+02, 5.92921e-06, 2.45865e-13, 1.04732e-20, + 8.33122e+01, 3.35870e-06, 1.39274e-13, 5.93271e-21, + 4.59585e+01, 1.85280e-06, 7.68295e-14, 3.27273e-21 }; + + double F15_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07299e-26, + 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75376e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, + 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45979e-24, + 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, + 4.71420e-02, 1.90051e-09, 7.88079e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, + 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11741e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29670e-24, + 1.78786e-01, 7.20769e-09, 2.98879e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29542e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, + 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48614e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28883e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, + 1.09978e+03, 4.43371e-05, 1.83851e-12, 7.83159e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, + 5.38690e+02, 2.17171e-05, 9.00535e-13, 3.83604e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58728e-06, 1.90220e-13, 8.10285e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48919e-21, + 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, + 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpFeM [itab0] = F15_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F15_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F15_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F15_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F15_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F15_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F15_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_F50(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 2.79167e-01; + my_rates->SN0_XO [iSN] = 7.20575e-01; + my_rates->SN0_XMg[iSN] = 2.49794e-04; + my_rates->SN0_XAl[iSN] = 1.66468e-08; + my_rates->SN0_XSi[iSN] = 4.01099e-06; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 4.15804e-06; + + my_rates->SN0_fC [iSN] = 2.79057e-01; + my_rates->SN0_fO [iSN] = 7.20575e-01; + my_rates->SN0_fMg[iSN] = 2.49793e-04; + my_rates->SN0_fAl[iSN] = 1.66468e-08; + my_rates->SN0_fSi[iSN] = 4.01058e-06; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 4.15804e-06; + + my_rates->SN0_fFeM [iSN] = 2.33171e-24; + my_rates->SN0_fMg2SiO4 [iSN] = 2.62486e-10; + my_rates->SN0_fMgSiO3 [iSN] = 1.21446e-09; + my_rates->SN0_fFe3O4 [iSN] = 2.41799e-13; + my_rates->SN0_fAC [iSN] = 1.09849e-04; + my_rates->SN0_fSiO2D [iSN] = 3.41863e-11; + my_rates->SN0_fAl2O3 [iSN] = 2.53950e-17; + + itab0 = 3 * iSN; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02891e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.68491e-07; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.33003e-07; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 5.89806e-08; + my_rates->SN0_r0AC [itab0 + 0] = 6.81790e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 9.81613e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + + my_rates->SN0_r0FeM [itab0 + 1] = 1.67016e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.02634e-14; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.84568e-14; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 3.51732e-15; + my_rates->SN0_r0AC [itab0 + 1] = 6.53175e-13; + my_rates->SN0_r0SiO2D [itab0 + 1] = 9.72845e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67172e-15; + + my_rates->SN0_r0FeM [itab0 + 2] = 7.11339e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 5.60369e-21; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.62630e-21; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 2.11807e-22; + my_rates->SN0_r0AC [itab0 + 2] = 7.65748e-19; + my_rates->SN0_r0SiO2D [itab0 + 2] = 9.68327e-22; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12107e-23; + + NTd = 35; + Nmom = 4; + + double F50_kpFeM[] = + { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, + 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, + 3.40288e-05, 1.37326e-12, 5.70184e-20, 2.43208e-27, + 4.92305e-05, 1.98674e-12, 8.24901e-20, 3.51856e-27, + 8.08507e-05, 3.26278e-12, 1.35471e-19, 5.77841e-27, + 1.25019e-04, 5.04514e-12, 2.09472e-19, 8.93477e-27, + 1.96584e-04, 7.93293e-12, 3.29363e-19, 1.40481e-26, + 3.14489e-04, 1.26902e-11, 5.26848e-19, 2.24703e-26, + 5.06846e-04, 2.04508e-11, 8.48987e-19, 3.62076e-26, + 8.07280e-04, 3.25711e-11, 1.35207e-18, 5.76597e-26, + 1.28667e-03, 5.19094e-11, 2.15469e-18, 9.18830e-26, + 2.05240e-03, 8.27959e-11, 3.43651e-18, 1.46534e-25, + 3.27023e-03, 1.31912e-10, 5.47463e-18, 2.33420e-25, + 5.23895e-03, 2.11300e-10, 8.76840e-18, 3.73817e-25, + 8.45019e-03, 3.40772e-10, 1.41393e-17, 6.02717e-25, + 1.37157e-02, 5.53037e-10, 2.29434e-17, 9.77885e-25, + 2.24099e-02, 9.03468e-10, 3.74764e-17, 1.59710e-24, + 3.70041e-02, 1.49164e-09, 6.18661e-17, 2.63618e-24, + 6.21584e-02, 2.50530e-09, 1.03896e-16, 4.42660e-24, + 1.07033e-01, 4.31351e-09, 1.78864e-16, 7.62000e-24, + 1.90089e-01, 7.66007e-09, 3.17606e-16, 1.35297e-23, + 3.49470e-01, 1.40818e-08, 5.83831e-16, 2.48691e-23, + 6.64947e-01, 2.67926e-08, 1.11077e-15, 4.73128e-23, + 1.30413e+00, 5.25455e-08, 2.17837e-15, 9.27841e-23, + 2.61640e+00, 1.05417e-07, 4.37015e-15, 1.86136e-22, + 5.31790e+00, 2.14259e-07, 8.88223e-15, 3.78313e-22, + 1.08366e+01, 4.36604e-07, 1.80995e-14, 7.70889e-22, + 2.19132e+01, 8.82874e-07, 3.65995e-14, 1.55883e-21, + 4.35354e+01, 1.75402e-06, 7.27125e-14, 3.09693e-21, + 8.42362e+01, 3.39383e-06, 1.40690e-13, 5.99219e-21, + 1.57704e+02, 6.35380e-06, 2.63395e-13, 1.12183e-20, + 2.84822e+02, 1.14753e-05, 4.75704e-13, 2.02608e-20, + 4.96653e+02, 2.00098e-05, 8.29500e-13, 3.53294e-20, + 8.39966e+02, 3.38417e-05, 1.40289e-12, 5.97510e-20, + 1.38932e+03, 5.59749e-05, 2.32042e-12, 9.88295e-20 }; + + double F50_kpMg2SiO4[] = + { 1.05240e-01, 1.77320e-08, 3.18492e-15, 5.89732e-22, + 1.32588e-01, 2.23399e-08, 4.01256e-15, 7.42980e-22, + 1.67016e-01, 2.81408e-08, 5.05449e-15, 9.35908e-22, + 2.10360e-01, 3.54438e-08, 6.36620e-15, 1.17879e-21, + 2.71887e-01, 4.58106e-08, 8.22824e-15, 1.52357e-21, + 3.55694e-01, 5.99313e-08, 1.07645e-14, 1.99320e-21, + 4.84932e-01, 8.17069e-08, 1.46757e-14, 2.71741e-21, + 6.99767e-01, 1.17905e-07, 2.11774e-14, 3.92128e-21, + 1.05860e+00, 1.78364e-07, 3.20367e-14, 5.93204e-21, + 1.62902e+00, 2.74475e-07, 4.92997e-14, 9.12851e-21, + 2.54260e+00, 4.28406e-07, 7.69478e-14, 1.42479e-20, + 3.96488e+00, 6.68047e-07, 1.19991e-13, 2.22179e-20, + 6.10630e+00, 1.02886e-06, 1.84797e-13, 3.42178e-20, + 9.28766e+00, 1.56489e-06, 2.81076e-13, 5.20451e-20, + 1.39265e+01, 2.34649e-06, 4.21463e-13, 7.80396e-20, + 2.05382e+01, 3.46051e-06, 6.21558e-13, 1.15090e-19, + 3.00649e+01, 5.06568e-06, 9.09868e-13, 1.68475e-19, + 4.55102e+01, 7.66807e-06, 1.37729e-12, 2.55025e-19, + 7.47839e+01, 1.26004e-05, 2.26322e-12, 4.19065e-19, + 1.29621e+02, 2.18400e-05, 3.92277e-12, 7.26354e-19, + 2.14820e+02, 3.61953e-05, 6.50119e-12, 1.20378e-18, + 3.20002e+02, 5.39175e-05, 9.68435e-12, 1.79319e-18, + 4.29768e+02, 7.24122e-05, 1.30063e-11, 2.40829e-18, + 5.30829e+02, 8.94401e-05, 1.60647e-11, 2.97460e-18, + 5.99696e+02, 1.01044e-04, 1.81489e-11, 3.36051e-18, + 6.06539e+02, 1.02197e-04, 1.83560e-11, 3.39886e-18, + 5.43264e+02, 9.15353e-05, 1.64410e-11, 3.04428e-18, + 4.33547e+02, 7.30489e-05, 1.31206e-11, 2.42946e-18, + 3.13324e+02, 5.27923e-05, 9.48225e-12, 1.75577e-18, + 2.09008e+02, 3.52161e-05, 6.32532e-12, 1.17122e-18, + 1.31150e+02, 2.20976e-05, 3.96905e-12, 7.34924e-19, + 7.90692e+01, 1.33225e-05, 2.39291e-12, 4.43080e-19, + 4.73403e+01, 7.97645e-06, 1.43269e-12, 2.65282e-19, + 2.96433e+01, 4.99469e-06, 8.97122e-13, 1.66115e-19, + 2.04754e+01, 3.45001e-06, 6.19680e-13, 1.14743e-19 }; + + double F50_kpMgSiO3[] = + { 2.19890e-02, 2.92460e-09, 4.05846e-16, 5.77498e-23, + 3.90612e-02, 5.19526e-09, 7.20944e-16, 1.02587e-22, + 6.05539e-02, 8.05385e-09, 1.11763e-15, 1.59033e-22, + 8.76116e-02, 1.16526e-08, 1.61703e-15, 2.30095e-22, + 1.43288e-01, 1.90577e-08, 2.64462e-15, 3.76317e-22, + 2.19266e-01, 2.91631e-08, 4.04694e-15, 5.75860e-22, + 3.36256e-01, 4.47230e-08, 6.20619e-15, 8.83109e-22, + 5.14336e-01, 6.84082e-08, 9.49297e-15, 1.35080e-21, + 7.97216e-01, 1.06032e-07, 1.47140e-14, 2.09373e-21, + 1.25414e+00, 1.66804e-07, 2.31474e-14, 3.29375e-21, + 2.03450e+00, 2.70594e-07, 3.75503e-14, 5.34322e-21, + 3.34648e+00, 4.45091e-07, 6.17651e-14, 8.78886e-21, + 5.45893e+00, 7.26054e-07, 1.00754e-13, 1.43368e-20, + 8.82117e+00, 1.17324e-06, 1.62810e-13, 2.31671e-20, + 1.41825e+01, 1.88631e-06, 2.61763e-13, 3.72475e-20, + 2.28419e+01, 3.03804e-06, 4.21588e-13, 5.99898e-20, + 3.71178e+01, 4.93677e-06, 6.85074e-13, 9.74826e-20, + 6.14273e+01, 8.17002e-06, 1.13375e-12, 1.61327e-19, + 1.03847e+02, 1.38119e-05, 1.91667e-12, 2.72733e-19, + 1.75507e+02, 2.33429e-05, 3.23928e-12, 4.60933e-19, + 2.82060e+02, 3.75148e-05, 5.20591e-12, 7.40775e-19, + 4.14519e+02, 5.51322e-05, 7.65067e-12, 1.08865e-18, + 5.59962e+02, 7.44767e-05, 1.03351e-11, 1.47063e-18, + 7.11026e+02, 9.45685e-05, 1.31232e-11, 1.86737e-18, + 8.40809e+02, 1.11830e-04, 1.55186e-11, 2.20822e-18, + 8.95315e+02, 1.19080e-04, 1.65246e-11, 2.35137e-18, + 8.40416e+02, 1.11778e-04, 1.55114e-11, 2.20719e-18, + 6.96694e+02, 9.26624e-05, 1.28587e-11, 1.82973e-18, + 5.18204e+02, 6.89226e-05, 9.56436e-12, 1.36096e-18, + 3.52865e+02, 4.69321e-05, 6.51275e-12, 9.26731e-19, + 2.24211e+02, 2.98208e-05, 4.13822e-12, 5.88848e-19, + 1.35138e+02, 1.79738e-05, 2.49421e-12, 3.54913e-19, + 7.83122e+01, 1.04158e-05, 1.44539e-12, 2.05672e-19, + 4.41556e+01, 5.87282e-06, 8.14969e-13, 1.15966e-19, + 2.45896e+01, 3.27050e-06, 4.53847e-13, 6.45802e-20 }; + + double F50_kpFe3O4[] = + { 1.47700e-02, 8.71144e-10, 5.19508e-17, 3.12839e-24, + 2.47694e-02, 1.46092e-09, 8.71220e-17, 5.24635e-24, + 3.73580e-02, 2.20340e-09, 1.31400e-16, 7.91270e-24, + 5.32060e-02, 3.13813e-09, 1.87143e-16, 1.12694e-23, + 8.50036e-02, 5.01357e-09, 2.98985e-16, 1.80044e-23, + 1.29213e-01, 7.62106e-09, 4.54483e-16, 2.73683e-23, + 2.00170e-01, 1.18061e-08, 7.04061e-16, 4.23974e-23, + 3.15560e-01, 1.86119e-08, 1.10993e-15, 6.68379e-23, + 5.01384e-01, 2.95719e-08, 1.76353e-15, 1.06197e-22, + 7.88907e-01, 4.65303e-08, 2.77484e-15, 1.67096e-22, + 1.24250e+00, 7.32834e-08, 4.37027e-15, 2.63171e-22, + 1.95225e+00, 1.15145e-07, 6.86667e-15, 4.13500e-22, + 3.04002e+00, 1.79302e-07, 1.06927e-14, 6.43899e-22, + 4.68918e+00, 2.76571e-07, 1.64933e-14, 9.93203e-22, + 7.12599e+00, 4.20295e-07, 2.50644e-14, 1.50934e-21, + 1.05834e+01, 6.24215e-07, 3.72252e-14, 2.24164e-21, + 1.52356e+01, 8.98605e-07, 5.35885e-14, 3.22701e-21, + 2.13345e+01, 1.25832e-06, 7.50404e-14, 4.51881e-21, + 2.98061e+01, 1.75798e-06, 1.04837e-13, 6.31314e-21, + 4.27642e+01, 2.52226e-06, 1.50415e-13, 9.05777e-21, + 6.30370e+01, 3.71796e-06, 2.21721e-13, 1.33517e-20, + 9.29361e+01, 5.48143e-06, 3.26886e-13, 1.96845e-20, + 1.32987e+02, 7.84365e-06, 4.67758e-13, 2.81676e-20, + 1.82150e+02, 1.07433e-05, 6.40681e-13, 3.85808e-20, + 2.40388e+02, 1.41782e-05, 8.45520e-13, 5.09158e-20, + 3.12065e+02, 1.84058e-05, 1.09763e-12, 6.60977e-20, + 4.08414e+02, 2.40885e-05, 1.43652e-12, 8.65051e-20, + 5.49591e+02, 3.24152e-05, 1.93309e-12, 1.16407e-19, + 7.67451e+02, 4.52647e-05, 2.69937e-12, 1.62552e-19, + 1.10725e+03, 6.53066e-05, 3.89457e-12, 2.34525e-19, + 1.62060e+03, 9.55840e-05, 5.70017e-12, 3.43255e-19, + 2.33999e+03, 1.38014e-04, 8.23049e-12, 4.95627e-19, + 3.24369e+03, 1.91315e-04, 1.14091e-11, 6.87037e-19, + 4.25718e+03, 2.51091e-04, 1.49739e-11, 9.01702e-19, + 5.34014e+03, 3.14965e-04, 1.87830e-11, 1.13108e-18 }; + + double F50_kpAC[] = + { 3.27960e-01, 2.23600e-07, 2.14215e-13, 2.51135e-19, + 4.38752e-01, 2.99136e-07, 2.86582e-13, 3.35973e-19, + 5.78230e-01, 3.94231e-07, 3.77685e-13, 4.42778e-19, + 7.53823e-01, 5.13949e-07, 4.92378e-13, 5.77238e-19, + 1.04013e+00, 7.09149e-07, 6.79388e-13, 7.96479e-19, + 1.41735e+00, 9.66336e-07, 9.25781e-13, 1.08534e-18, + 1.95292e+00, 1.33148e-06, 1.27560e-12, 1.49545e-18, + 2.71530e+00, 1.85127e-06, 1.77357e-12, 2.07925e-18, + 3.79675e+00, 2.58859e-06, 2.47995e-12, 2.90737e-18, + 5.29742e+00, 3.61173e-06, 3.46016e-12, 4.05652e-18, + 7.37832e+00, 5.03048e-06, 4.81937e-12, 5.65000e-18, + 1.02167e+01, 6.96570e-06, 6.67339e-12, 7.82359e-18, + 1.40420e+01, 9.57377e-06, 9.17203e-12, 1.07529e-17, + 1.92020e+01, 1.30918e-05, 1.25425e-11, 1.47044e-17, + 2.61614e+01, 1.78368e-05, 1.70885e-11, 2.00340e-17, + 3.55303e+01, 2.42246e-05, 2.32084e-11, 2.72089e-17, + 4.81604e+01, 3.28360e-05, 3.14588e-11, 3.68819e-17, + 6.53156e+01, 4.45330e-05, 4.26657e-11, 5.00213e-17, + 8.87641e+01, 6.05213e-05, 5.79846e-11, 6.79824e-17, + 1.20700e+02, 8.22973e-05, 7.88495e-11, 9.24471e-17, + 1.63611e+02, 1.11558e-04, 1.06888e-10, 1.25326e-16, + 2.20556e+02, 1.50393e-04, 1.44104e-10, 1.68969e-16, + 2.96069e+02, 2.01894e-04, 1.93464e-10, 2.26864e-16, + 3.96959e+02, 2.70713e-04, 2.59434e-10, 3.04254e-16, + 5.31398e+02, 3.62437e-04, 3.47381e-10, 4.07456e-16, + 7.06744e+02, 4.82105e-04, 4.62166e-10, 5.42204e-16, + 9.30503e+02, 6.34887e-04, 6.08797e-10, 7.14450e-16, + 1.21574e+03, 8.29802e-04, 7.96038e-10, 9.34622e-16, + 1.58603e+03, 1.08311e-03, 1.03970e-09, 1.22157e-15, + 2.07753e+03, 1.41988e-03, 1.36429e-09, 1.60466e-15, + 2.74067e+03, 1.87531e-03, 1.80443e-09, 2.12568e-15, + 3.64502e+03, 2.49832e-03, 2.40876e-09, 2.84400e-15, + 4.89065e+03, 3.35972e-03, 3.24810e-09, 3.84654e-15, + 6.62881e+03, 4.56615e-03, 4.42856e-09, 5.26292e-15, + 9.09708e+03, 6.28233e-03, 6.11057e-09, 7.28448e-15 }; + + double F50_kpSiO2D[] = + { 7.60360e-02, 7.46380e-09, 7.39712e-16, 7.36277e-23, + 9.07207e-02, 8.90526e-09, 8.82572e-16, 8.78473e-23, + 1.09208e-01, 1.07200e-08, 1.06242e-15, 1.05749e-22, + 1.32481e-01, 1.30045e-08, 1.28884e-15, 1.28285e-22, + 1.58907e-01, 1.55986e-08, 1.54592e-15, 1.53874e-22, + 1.91565e-01, 1.88042e-08, 1.86363e-15, 1.85497e-22, + 2.30490e-01, 2.26252e-08, 2.24231e-15, 2.23190e-22, + 2.76795e-01, 2.71706e-08, 2.69279e-15, 2.68028e-22, + 3.33074e-01, 3.26950e-08, 3.24029e-15, 3.22524e-22, + 4.05325e-01, 3.97872e-08, 3.94318e-15, 3.92487e-22, + 5.08160e-01, 4.98817e-08, 4.94361e-15, 4.92065e-22, + 6.72472e-01, 6.60108e-08, 6.54211e-15, 6.51173e-22, + 9.48549e-01, 9.31109e-08, 9.22792e-15, 9.18506e-22, + 1.41787e+00, 1.39180e-07, 1.37937e-14, 1.37297e-21, + 2.19502e+00, 2.15466e-07, 2.13541e-14, 2.12549e-21, + 3.46719e+00, 3.40344e-07, 3.37304e-14, 3.35738e-21, + 5.76852e+00, 5.66246e-07, 5.61188e-14, 5.58582e-21, + 1.17194e+01, 1.15039e-06, 1.14012e-13, 1.13482e-20, + 3.16449e+01, 3.10631e-06, 3.07856e-13, 3.06426e-20, + 8.68296e+01, 8.52331e-06, 8.44717e-13, 8.40795e-20, + 1.92300e+02, 1.88764e-05, 1.87078e-12, 1.86209e-19, + 3.36231e+02, 3.30049e-05, 3.27100e-12, 3.25581e-19, + 5.05825e+02, 4.96525e-05, 4.92089e-12, 4.89804e-19, + 7.20624e+02, 7.07374e-05, 7.01055e-12, 6.97800e-19, + 9.77376e+02, 9.59406e-05, 9.50836e-12, 9.46420e-19, + 1.18646e+03, 1.16464e-04, 1.15424e-11, 1.14888e-18, + 1.23845e+03, 1.21568e-04, 1.20482e-11, 1.19922e-18, + 1.11188e+03, 1.09144e-04, 1.08169e-11, 1.07667e-18, + 8.76396e+02, 8.60282e-05, 8.52597e-12, 8.48638e-19, + 6.22207e+02, 6.10766e-05, 6.05311e-12, 6.02500e-19, + 4.07290e+02, 3.99801e-05, 3.96230e-12, 3.94390e-19, + 2.50573e+02, 2.45966e-05, 2.43769e-12, 2.42636e-19, + 1.47073e+02, 1.44369e-05, 1.43080e-12, 1.42415e-19, + 8.33122e+01, 8.17804e-06, 8.10499e-13, 8.06735e-20, + 4.59586e+01, 4.51135e-06, 4.47106e-13, 4.45029e-20 }; + + double F50_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07300e-26, + 1.81240e-03, 7.30662e-11, 3.02982e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75377e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92410e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11486e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07270e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84776e-24, + 3.45425e-02, 1.39257e-09, 5.77453e-17, 2.45980e-24, + 4.22006e-02, 1.70130e-09, 7.05475e-17, 3.00514e-24, + 4.71420e-02, 1.90051e-09, 7.88080e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22374e-17, 3.50310e-24, + 5.05162e-02, 2.03654e-09, 8.44487e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66588e-17, 4.11741e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29671e-24, + 1.78786e-01, 7.20770e-09, 2.98880e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29543e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05873e-22, + 3.92751e+01, 1.58336e-06, 6.56568e-14, 2.79681e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41452e-13, 2.73242e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48615e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28885e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79620e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47600e-20, + 1.09978e+03, 4.43372e-05, 1.83852e-12, 7.83160e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73701e-20, + 5.38690e+02, 2.17171e-05, 9.00536e-13, 3.83605e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39509e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58729e-06, 1.90220e-13, 8.10286e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48920e-21, + 3.41529e+01, 1.37686e-06, 5.70940e-14, 2.43205e-21, + 1.81893e+01, 7.33294e-07, 3.04073e-14, 1.29527e-21 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpFeM [itab0] = F50_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F50_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F50_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F50_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F50_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F50_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F50_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_F80(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 2.52563e-01; + my_rates->SN0_XO [iSN] = 7.46061e-01; + my_rates->SN0_XMg[iSN] = 1.36917e-03; + my_rates->SN0_XAl[iSN] = 1.55602e-08; + my_rates->SN0_XSi[iSN] = 3.63906e-06; + my_rates->SN0_XS [iSN] = 0.00000e+00; + my_rates->SN0_XFe[iSN] = 2.43915e-06; + + my_rates->SN0_fC [iSN] = 2.43883e-01; + my_rates->SN0_fO [iSN] = 7.46061e-01; + my_rates->SN0_fMg[iSN] = 1.36917e-03; + my_rates->SN0_fAl[iSN] = 1.55602e-08; + my_rates->SN0_fSi[iSN] = 3.63906e-06; + my_rates->SN0_fS [iSN] = 0.00000e+00; + my_rates->SN0_fFe[iSN] = 2.43915e-06; + + my_rates->SN0_fFeM [iSN] = 3.87590e-26; + my_rates->SN0_fMg2SiO4 [iSN] = 2.36180e-13; + my_rates->SN0_fMgSiO3 [iSN] = 2.48190e-12; + my_rates->SN0_fFe3O4 [iSN] = 3.01120e-15; + my_rates->SN0_fAC [iSN] = 8.68025e-03; + my_rates->SN0_fSiO2D [iSN] = 3.70132e-14; + my_rates->SN0_fAl2O3 [iSN] = 3.77811e-18; + + itab0 = 3 * iSN; + my_rates->SN0_r0FeM [itab0 + 0] = 4.02891e-08; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 5.88698e-08; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 5.87709e-08; + my_rates->SN0_r0Fe3O4 [itab0 + 0] = 4.03342e-08; + my_rates->SN0_r0AC [itab0 + 0] = 4.22607e-06; + my_rates->SN0_r0SiO2D [itab0 + 0] = 4.03439e-08; + my_rates->SN0_r0Al2O3 [itab0 + 0] = 4.03146e-08; + + my_rates->SN0_r0FeM [itab0 + 1] = 1.67016e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.50624e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 3.49547e-15; + my_rates->SN0_r0Fe3O4 [itab0 + 1] = 1.67365e-15; + my_rates->SN0_r0AC [itab0 + 1] = 2.30435e-11; + my_rates->SN0_r0SiO2D [itab0 + 1] = 1.67461e-15; + my_rates->SN0_r0Al2O3 [itab0 + 1] = 1.67171e-15; + + my_rates->SN0_r0FeM [itab0 + 2] = 7.11339e-23; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 2.10950e-22; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 2.10029e-22; + my_rates->SN0_r0Fe3O4 [itab0 + 2] = 7.13577e-23; + my_rates->SN0_r0AC [itab0 + 2] = 1.46801e-16; + my_rates->SN0_r0SiO2D [itab0 + 2] = 7.14309e-23; + my_rates->SN0_r0Al2O3 [itab0 + 2] = 7.12106e-23; + + NTd = 35; + Nmom = 4; + + double F80_kpFeM[] = + { 1.23620e-05, 4.98882e-13, 2.07138e-20, 8.83538e-28, + 2.19537e-05, 8.85960e-13, 3.67854e-20, 1.56906e-27, + 3.40288e-05, 1.37326e-12, 5.70184e-20, 2.43208e-27, + 4.92305e-05, 1.98674e-12, 8.24901e-20, 3.51856e-27, + 8.08507e-05, 3.26278e-12, 1.35471e-19, 5.77841e-27, + 1.25019e-04, 5.04514e-12, 2.09472e-19, 8.93477e-27, + 1.96584e-04, 7.93293e-12, 3.29363e-19, 1.40481e-26, + 3.14489e-04, 1.26902e-11, 5.26848e-19, 2.24703e-26, + 5.06846e-04, 2.04508e-11, 8.48987e-19, 3.62076e-26, + 8.07280e-04, 3.25711e-11, 1.35207e-18, 5.76597e-26, + 1.28667e-03, 5.19094e-11, 2.15469e-18, 9.18830e-26, + 2.05240e-03, 8.27959e-11, 3.43651e-18, 1.46534e-25, + 3.27023e-03, 1.31912e-10, 5.47463e-18, 2.33420e-25, + 5.23895e-03, 2.11300e-10, 8.76840e-18, 3.73817e-25, + 8.45019e-03, 3.40772e-10, 1.41393e-17, 6.02717e-25, + 1.37157e-02, 5.53037e-10, 2.29434e-17, 9.77885e-25, + 2.24099e-02, 9.03468e-10, 3.74764e-17, 1.59710e-24, + 3.70041e-02, 1.49164e-09, 6.18661e-17, 2.63618e-24, + 6.21584e-02, 2.50530e-09, 1.03896e-16, 4.42660e-24, + 1.07033e-01, 4.31351e-09, 1.78864e-16, 7.62000e-24, + 1.90089e-01, 7.66007e-09, 3.17606e-16, 1.35297e-23, + 3.49470e-01, 1.40818e-08, 5.83831e-16, 2.48691e-23, + 6.64947e-01, 2.67926e-08, 1.11077e-15, 4.73128e-23, + 1.30413e+00, 5.25455e-08, 2.17837e-15, 9.27841e-23, + 2.61640e+00, 1.05417e-07, 4.37015e-15, 1.86136e-22, + 5.31790e+00, 2.14259e-07, 8.88223e-15, 3.78313e-22, + 1.08366e+01, 4.36604e-07, 1.80995e-14, 7.70889e-22, + 2.19132e+01, 8.82874e-07, 3.65995e-14, 1.55883e-21, + 4.35354e+01, 1.75402e-06, 7.27125e-14, 3.09693e-21, + 8.42362e+01, 3.39383e-06, 1.40690e-13, 5.99219e-21, + 1.57704e+02, 6.35380e-06, 2.63395e-13, 1.12183e-20, + 2.84822e+02, 1.14753e-05, 4.75704e-13, 2.02608e-20, + 4.96653e+02, 2.00098e-05, 8.29500e-13, 3.53294e-20, + 8.39966e+02, 3.38417e-05, 1.40289e-12, 5.97510e-20, + 1.38932e+03, 5.59749e-05, 2.32042e-12, 9.88295e-20 }; + + double F80_kpMg2SiO4[] = + { 1.05240e-01, 6.19546e-09, 3.68996e-16, 2.22004e-23, + 1.32588e-01, 7.80541e-09, 4.64884e-16, 2.79694e-23, + 1.67016e-01, 9.83223e-09, 5.85599e-16, 3.52321e-23, + 2.10360e-01, 1.23838e-08, 7.37570e-16, 4.43753e-23, + 2.71887e-01, 1.60059e-08, 9.53300e-16, 5.73545e-23, + 3.55694e-01, 2.09396e-08, 1.24715e-15, 7.50336e-23, + 4.84932e-01, 2.85479e-08, 1.70029e-15, 1.02296e-22, + 6.99767e-01, 4.11952e-08, 2.45355e-15, 1.47616e-22, + 1.05860e+00, 6.23193e-08, 3.71169e-15, 2.23311e-22, + 1.62902e+00, 9.59000e-08, 5.71172e-15, 3.43641e-22, + 2.54260e+00, 1.49682e-07, 8.91495e-15, 5.36361e-22, + 3.96488e+00, 2.33412e-07, 1.39018e-14, 8.36390e-22, + 6.10630e+00, 3.59476e-07, 2.14101e-14, 1.28812e-21, + 9.28766e+00, 5.46763e-07, 3.25647e-14, 1.95923e-21, + 1.39265e+01, 8.19849e-07, 4.88295e-14, 2.93779e-21, + 2.05382e+01, 1.20908e-06, 7.20119e-14, 4.33254e-21, + 3.00649e+01, 1.76992e-06, 1.05415e-13, 6.34219e-21, + 4.55102e+01, 2.67918e-06, 1.59569e-13, 9.60036e-21, + 7.47839e+01, 4.40251e-06, 2.62210e-13, 1.57756e-20, + 1.29621e+02, 7.63075e-06, 4.54481e-13, 2.73435e-20, + 2.14820e+02, 1.26464e-05, 7.53210e-13, 4.53162e-20, + 3.20002e+02, 1.88384e-05, 1.12200e-12, 6.75043e-20, + 4.29768e+02, 2.53004e-05, 1.50687e-12, 9.06596e-20, + 5.30827e+02, 3.12497e-05, 1.86120e-12, 1.11978e-19, + 5.99694e+02, 3.53039e-05, 2.10267e-12, 1.26505e-19, + 6.06537e+02, 3.57067e-05, 2.12666e-12, 1.27949e-19, + 5.43262e+02, 3.19817e-05, 1.90480e-12, 1.14601e-19, + 4.33545e+02, 2.55227e-05, 1.52011e-12, 9.14563e-20, + 3.13324e+02, 1.84453e-05, 1.09859e-12, 6.60956e-20, + 2.09006e+02, 1.23041e-05, 7.32824e-13, 4.40898e-20, + 1.31150e+02, 7.72078e-06, 4.59843e-13, 2.76661e-20, + 7.90683e+01, 4.65474e-06, 2.77232e-13, 1.66794e-20, + 4.73389e+01, 2.78683e-06, 1.65981e-13, 9.98614e-21, + 2.96409e+01, 1.74496e-06, 1.03928e-13, 6.25275e-21, + 2.04709e+01, 1.20512e-06, 7.17759e-14, 4.31834e-21 }; + + double F80_kpMgSiO3[] = + { 2.19890e-02, 1.29231e-09, 7.68620e-17, 4.61833e-24, + 3.90612e-02, 2.29567e-09, 1.36538e-16, 8.20401e-24, + 6.05539e-02, 3.55881e-09, 2.11665e-16, 1.27181e-23, + 8.76116e-02, 5.14902e-09, 3.06244e-16, 1.84010e-23, + 1.43288e-01, 8.42115e-09, 5.00858e-16, 3.00946e-23, + 2.19266e-01, 1.28865e-08, 7.66440e-16, 4.60523e-23, + 3.36256e-01, 1.97621e-08, 1.17537e-15, 7.06235e-23, + 5.14336e-01, 3.02280e-08, 1.79785e-15, 1.08026e-22, + 7.97216e-01, 4.68532e-08, 2.78665e-15, 1.67439e-22, + 1.25414e+00, 7.37070e-08, 4.38381e-15, 2.63406e-22, + 2.03450e+00, 1.19569e-07, 7.11154e-15, 4.27305e-22, + 3.34648e+00, 1.96676e-07, 1.16975e-14, 7.02858e-22, + 5.45893e+00, 3.20827e-07, 1.90816e-14, 1.14654e-21, + 8.82117e+00, 5.18428e-07, 3.08342e-14, 1.85270e-21, + 1.41825e+01, 8.33519e-07, 4.95746e-14, 2.97874e-21, + 2.28419e+01, 1.34244e-06, 7.98433e-14, 4.79747e-21, + 3.71178e+01, 2.18145e-06, 1.29744e-13, 7.79582e-21, + 6.14272e+01, 3.61014e-06, 2.14717e-13, 1.29015e-20, + 1.03847e+02, 6.10317e-06, 3.62993e-13, 2.18108e-20, + 1.75507e+02, 1.03147e-05, 6.13479e-13, 3.68615e-20, + 2.82060e+02, 1.65769e-05, 9.85934e-13, 5.92409e-20, + 4.14519e+02, 2.43617e-05, 1.44894e-12, 8.70611e-20, + 5.59961e+02, 3.29094e-05, 1.95733e-12, 1.17608e-19, + 7.11024e+02, 4.17876e-05, 2.48537e-12, 1.49336e-19, + 8.40806e+02, 4.94150e-05, 2.93902e-12, 1.76594e-19, + 8.95312e+02, 5.26183e-05, 3.12954e-12, 1.88042e-19, + 8.40415e+02, 4.93920e-05, 2.93765e-12, 1.76512e-19, + 6.96693e+02, 4.09453e-05, 2.43527e-12, 1.46326e-19, + 5.18202e+02, 3.04552e-05, 1.81136e-12, 1.08838e-19, + 3.52864e+02, 2.07382e-05, 1.23343e-12, 7.41118e-20, + 2.24210e+02, 1.31770e-05, 7.83720e-13, 4.70907e-20, + 1.35138e+02, 7.94218e-06, 4.72371e-13, 2.83829e-20, + 7.83119e+01, 4.60247e-06, 2.73737e-13, 1.64478e-20, + 4.41553e+01, 2.59505e-06, 1.54344e-13, 9.27391e-21, + 2.45888e+01, 1.44511e-06, 8.59497e-14, 5.16438e-21 }; + + double F80_kpFe3O4[] = + { 1.47700e-02, 5.95736e-10, 2.47198e-17, 1.05395e-24, + 2.47694e-02, 9.99055e-10, 4.14553e-17, 1.76749e-24, + 3.73580e-02, 1.50680e-09, 6.25240e-17, 2.66578e-24, + 5.32060e-02, 2.14602e-09, 8.90481e-17, 3.79666e-24, + 8.50036e-02, 3.42855e-09, 1.42266e-16, 6.06566e-24, + 1.29213e-01, 5.21170e-09, 2.16257e-16, 9.22034e-24, + 2.00170e-01, 8.07368e-09, 3.35013e-16, 1.42836e-23, + 3.15560e-01, 1.27279e-08, 5.28136e-16, 2.25176e-23, + 5.01384e-01, 2.02229e-08, 8.39139e-16, 3.57776e-23, + 7.88907e-01, 3.18199e-08, 1.32035e-15, 5.62946e-23, + 1.24250e+00, 5.01152e-08, 2.07951e-15, 8.86619e-23, + 1.95225e+00, 7.87422e-08, 3.26737e-15, 1.39308e-22, + 3.04002e+00, 1.22617e-07, 5.08792e-15, 2.16929e-22, + 4.68918e+00, 1.89134e-07, 7.84803e-15, 3.34609e-22, + 7.12599e+00, 2.87421e-07, 1.19264e-14, 5.08494e-22, + 1.05834e+01, 4.26872e-07, 1.77129e-14, 7.55206e-22, + 1.52356e+01, 6.14515e-07, 2.54990e-14, 1.08718e-21, + 2.13345e+01, 8.60511e-07, 3.57065e-14, 1.52238e-21, + 2.98061e+01, 1.20220e-06, 4.98848e-14, 2.12689e-21, + 4.27642e+01, 1.72486e-06, 7.15721e-14, 3.05155e-21, + 6.30370e+01, 2.54254e-06, 1.05502e-13, 4.49817e-21, + 9.29361e+01, 3.74850e-06, 1.55542e-13, 6.63170e-21, + 1.32987e+02, 5.36392e-06, 2.22573e-13, 9.48964e-21, + 1.82150e+02, 7.34689e-06, 3.04855e-13, 1.29978e-20, + 2.40388e+02, 9.69583e-06, 4.02324e-13, 1.71535e-20, + 3.12065e+02, 1.25869e-05, 5.22286e-13, 2.22682e-20, + 4.08414e+02, 1.64730e-05, 6.83540e-13, 2.91435e-20, + 5.49591e+02, 2.21673e-05, 9.19821e-13, 3.92175e-20, + 7.67451e+02, 3.09545e-05, 1.28444e-12, 5.47635e-20, + 1.10725e+03, 4.46602e-05, 1.85315e-12, 7.90111e-20, + 1.62060e+03, 6.53655e-05, 2.71231e-12, 1.15642e-19, + 2.33999e+03, 9.43815e-05, 3.91631e-12, 1.66976e-19, + 3.24367e+03, 1.30831e-04, 5.42876e-12, 2.31461e-19, + 4.25716e+03, 1.71709e-04, 7.12499e-12, 3.03781e-19, + 5.34010e+03, 2.15389e-04, 8.93744e-12, 3.81058e-19 }; + + double F80_kpAC[] = + { 3.27960e-01, 1.38598e-06, 7.55735e-12, 4.81450e-17, + 4.38752e-01, 1.85420e-06, 1.01104e-11, 6.44096e-17, + 5.78230e-01, 2.44365e-06, 1.33245e-11, 8.48855e-17, + 7.53823e-01, 3.18572e-06, 1.73708e-11, 1.10663e-16, + 1.04016e+00, 4.39581e-06, 2.39692e-11, 1.52700e-16, + 1.41740e+00, 5.99012e-06, 3.26627e-11, 2.08084e-16, + 1.95298e+00, 8.25351e-06, 4.50044e-11, 2.86710e-16, + 2.71536e+00, 1.14754e-05, 6.25729e-11, 3.98636e-16, + 3.79688e+00, 1.60461e-05, 8.74963e-11, 5.57421e-16, + 5.29770e+00, 2.23889e-05, 1.22083e-10, 7.77774e-16, + 7.37879e+00, 3.11841e-05, 1.70043e-10, 1.08333e-15, + 1.02177e+01, 4.31826e-05, 2.35472e-10, 1.50021e-15, + 1.40437e+01, 5.93525e-05, 3.23651e-10, 2.06204e-15, + 1.92054e+01, 8.11692e-05, 4.42628e-10, 2.82017e-15, + 2.61678e+01, 1.10598e-04, 6.03124e-10, 3.84293e-15, + 3.55420e+01, 1.50223e-04, 8.19247e-10, 5.22035e-15, + 4.81826e+01, 2.03661e-04, 1.11074e-09, 7.07845e-15, + 6.53571e+01, 2.76274e-04, 1.50689e-09, 9.60430e-15, + 8.88432e+01, 3.75591e-04, 2.04885e-09, 1.30610e-14, + 1.20848e+02, 5.10965e-04, 2.78778e-09, 1.77762e-14, + 1.63896e+02, 6.93122e-04, 3.78255e-09, 2.41285e-14, + 2.21094e+02, 9.35280e-04, 5.10587e-09, 3.25877e-14, + 2.97091e+02, 1.25728e-03, 6.86710e-09, 4.38623e-14, + 3.98900e+02, 1.68904e-03, 9.23101e-09, 5.90159e-14, + 5.35045e+02, 2.26701e-03, 1.23979e-08, 7.93362e-14, + 7.13531e+02, 3.02568e-03, 1.65576e-08, 1.06036e-13, + 9.43152e+02, 4.00348e-03, 2.19225e-08, 1.40472e-13, + 1.23958e+03, 5.26932e-03, 2.88749e-08, 1.85093e-13, + 1.63174e+03, 6.95105e-03, 3.81274e-08, 2.44493e-13, + 2.16646e+03, 9.25803e-03, 5.08543e-08, 3.26274e-13, + 2.91544e+03, 1.25164e-02, 6.89019e-08, 4.42468e-13, + 3.98965e+03, 1.72412e-02, 9.52155e-08, 6.12399e-13, + 5.56191e+03, 2.42454e-02, 1.34481e-07, 8.66957e-13, + 7.88390e+03, 3.47095e-02, 1.93494e-07, 1.25089e-12, + 1.12585e+04, 4.99889e-02, 2.79860e-07, 1.81329e-12 }; + + double F80_kpSiO2D[] = + { 7.60360e-02, 3.06759e-09, 1.27330e-16, 5.43132e-24, + 9.07207e-02, 3.66003e-09, 1.51922e-16, 6.48026e-24, + 1.09208e-01, 4.40586e-09, 1.82880e-16, 7.80079e-24, + 1.32481e-01, 5.34481e-09, 2.21854e-16, 9.46325e-24, + 1.58907e-01, 6.41094e-09, 2.66108e-16, 1.13509e-23, + 1.91565e-01, 7.72847e-09, 3.20796e-16, 1.36836e-23, + 2.30490e-01, 9.29887e-09, 3.85981e-16, 1.64641e-23, + 2.76795e-01, 1.11670e-08, 4.63523e-16, 1.97717e-23, + 3.33074e-01, 1.34375e-08, 5.57768e-16, 2.37917e-23, + 4.05325e-01, 1.63524e-08, 6.78759e-16, 2.89527e-23, + 5.08160e-01, 2.05012e-08, 8.50969e-16, 3.62983e-23, + 6.72472e-01, 2.71301e-08, 1.12613e-15, 4.80353e-23, + 9.48549e-01, 3.82682e-08, 1.58845e-15, 6.77557e-23, + 1.41787e+00, 5.72025e-08, 2.37438e-15, 1.01280e-22, + 2.19502e+00, 8.85555e-08, 3.67579e-15, 1.56792e-22, + 3.46719e+00, 1.39880e-07, 5.80619e-15, 2.47665e-22, + 5.76852e+00, 2.32725e-07, 9.66001e-15, 4.12050e-22, + 1.17194e+01, 4.72806e-07, 1.96254e-14, 8.37126e-22, + 3.16449e+01, 1.27668e-06, 5.29928e-14, 2.26042e-21, + 8.68296e+01, 3.50304e-06, 1.45406e-13, 6.20231e-21, + 1.92300e+02, 7.75813e-06, 3.22027e-13, 1.37362e-20, + 3.36231e+02, 1.35649e-05, 5.63055e-13, 2.40173e-20, + 5.05825e+02, 2.04070e-05, 8.47058e-13, 3.61315e-20, + 7.20624e+02, 2.90728e-05, 1.20676e-12, 5.14748e-20, + 9.77376e+02, 3.94312e-05, 1.63672e-12, 6.98148e-20, + 1.18646e+03, 4.78662e-05, 1.98685e-12, 8.47495e-20, + 1.23845e+03, 4.99638e-05, 2.07391e-12, 8.84633e-20, + 1.11188e+03, 4.48576e-05, 1.86197e-12, 7.94227e-20, + 8.76396e+02, 3.53572e-05, 1.46762e-12, 6.26017e-20, + 6.22207e+02, 2.51022e-05, 1.04195e-12, 4.44448e-20, + 4.07290e+02, 1.64317e-05, 6.82051e-13, 2.90931e-20, + 2.50573e+02, 1.01091e-05, 4.19611e-13, 1.78986e-20, + 1.47073e+02, 5.93352e-06, 2.46290e-13, 1.05056e-20, + 8.33122e+01, 3.36114e-06, 1.39515e-13, 5.95106e-21, + 4.59585e+01, 1.85415e-06, 7.69625e-14, 3.28286e-21 }; + + double F80_kpAl2O3[] = + { 9.93250e-04, 4.00425e-11, 1.66043e-18, 7.07300e-26, + 1.81240e-03, 7.30662e-11, 3.02981e-18, 1.29062e-25, + 2.84365e-03, 1.14641e-10, 4.75377e-18, 2.02498e-25, + 4.14191e-03, 1.66980e-10, 6.92409e-18, 2.94948e-25, + 7.18271e-03, 2.89568e-10, 1.20074e-17, 5.11485e-25, + 1.13364e-02, 4.57021e-10, 1.89512e-17, 8.07269e-25, + 1.77361e-02, 7.15022e-10, 2.96496e-17, 1.26300e-24, + 2.59477e-02, 1.04607e-09, 4.33772e-17, 1.84775e-24, + 3.45425e-02, 1.39257e-09, 5.77452e-17, 2.45980e-24, + 4.22006e-02, 1.70130e-09, 7.05474e-17, 3.00513e-24, + 4.71420e-02, 1.90051e-09, 7.88080e-17, 3.35701e-24, + 4.91934e-02, 1.98321e-09, 8.22373e-17, 3.50309e-24, + 5.05162e-02, 2.03654e-09, 8.44486e-17, 3.59729e-24, + 5.78201e-02, 2.33100e-09, 9.66587e-17, 4.11741e-24, + 8.84237e-02, 3.56477e-09, 1.47819e-16, 6.29671e-24, + 1.78786e-01, 7.20770e-09, 2.98879e-16, 1.27315e-23, + 4.36404e-01, 1.75935e-08, 7.29543e-16, 3.10766e-23, + 1.63796e+00, 6.60337e-08, 2.73820e-15, 1.16640e-22, + 8.50817e+00, 3.43004e-07, 1.42232e-14, 6.05872e-22, + 3.92751e+01, 1.58336e-06, 6.56567e-14, 2.79680e-21, + 1.41436e+02, 5.70194e-06, 2.36441e-13, 1.00718e-20, + 3.83709e+02, 1.54691e-05, 6.41451e-13, 2.73241e-20, + 7.70411e+02, 3.10588e-05, 1.28791e-12, 5.48615e-20, + 1.16399e+03, 4.69258e-05, 1.94586e-12, 8.28884e-20, + 1.37566e+03, 5.54594e-05, 2.29972e-12, 9.79619e-20, + 1.33070e+03, 5.36466e-05, 2.22455e-12, 9.47599e-20, + 1.09978e+03, 4.43371e-05, 1.83852e-12, 7.83159e-20, + 8.05638e+02, 3.24790e-05, 1.34680e-12, 5.73700e-20, + 5.38690e+02, 2.17171e-05, 9.00536e-13, 3.83605e-20, + 3.36338e+02, 1.35593e-05, 5.62261e-13, 2.39508e-20, + 1.99460e+02, 8.04115e-06, 3.33440e-13, 1.42037e-20, + 1.13787e+02, 4.58729e-06, 1.90220e-13, 8.10285e-21, + 6.30411e+01, 2.54148e-06, 1.05387e-13, 4.48920e-21, + 3.41529e+01, 1.37686e-06, 5.70939e-14, 2.43205e-21, + 1.81893e+01, 7.33293e-07, 3.04073e-14, 1.29527e-21 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpFeM [itab0] = F80_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = F80_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = F80_kpMgSiO3 [itab]; + my_rates->SN0_kpFe3O4 [itab0] = F80_kpFe3O4 [itab]; + my_rates->SN0_kpAC [itab0] = F80_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = F80_kpSiO2D [itab]; + my_rates->SN0_kpAl2O3 [itab0] = F80_kpAl2O3 [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 5.29975e-02; + my_rates->SN0_XO [iSN] = 5.60864e-01; + my_rates->SN0_XMg[iSN] = 3.58367e-02; + my_rates->SN0_XAl[iSN] = 3.27680e-04; + my_rates->SN0_XSi[iSN] = 1.52750e-01; + my_rates->SN0_XS [iSN] = 8.06035e-02; + my_rates->SN0_XFe[iSN] = 5.29729e-02; + + my_rates->SN0_fC [iSN] = 5.29528e-02; + my_rates->SN0_fO [iSN] = 5.60799e-01; + my_rates->SN0_fMg[iSN] = 3.58366e-02; + my_rates->SN0_fAl[iSN] = 3.27680e-04; + my_rates->SN0_fSi[iSN] = 1.39585e-01; + my_rates->SN0_fS [iSN] = 8.06035e-02; + my_rates->SN0_fFe[iSN] = 5.29394e-02; + + my_rates->SN0_fSiM [iSN] = 1.31079e-02; + my_rates->SN0_fFeM [iSN] = 3.34688e-05; + my_rates->SN0_fMg2SiO4 [iSN] = 2.84952e-13; + my_rates->SN0_fMgSiO3 [iSN] = 7.72302e-25; + my_rates->SN0_fAC [iSN] = 4.47758e-05; + my_rates->SN0_fSiO2D [iSN] = 1.23405e-04; + my_rates->SN0_fMgO [iSN] = 1.41247e-07; + + itab0 = 3 * iSN; + my_rates->SN0_r0SiM [itab0 + 0] = 2.72050e-06; + my_rates->SN0_r0FeM [itab0 + 0] = 1.08069e-05; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.79010e-05; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 2.51189e-05; + my_rates->SN0_r0AC [itab0 + 0] = 8.32266e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 2.12560e-05; + my_rates->SN0_r0MgO [itab0 + 0] = 1.60812e-05; + + my_rates->SN0_r0SiM [itab0 + 1] = 2.87427e-11; + my_rates->SN0_r0FeM [itab0 + 1] = 1.19634e-10; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 3.24658e-10; + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 6.30957e-10; + my_rates->SN0_r0AC [itab0 + 1] = 1.33383e-12; + my_rates->SN0_r0SiO2D [itab0 + 1] = 4.59721e-10; + my_rates->SN0_r0MgO [itab0 + 1] = 2.65603e-10; + + my_rates->SN0_r0SiM [itab0 + 2] = 7.09270e-16; + my_rates->SN0_r0FeM [itab0 + 2] = 1.36724e-15; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 5.96244e-15; + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.58489e-14; + my_rates->SN0_r0AC [itab0 + 2] = 4.37739e-18; + my_rates->SN0_r0SiO2D [itab0 + 2] = 1.01590e-14; + my_rates->SN0_r0MgO [itab0 + 2] = 4.50188e-15; + + NTd = 35; + Nmom = 4; + + double P170_kpSiM[] = + { 1.54566e-01, 4.18815e-07, 4.38802e-12, 1.07634e-16, + 1.94597e-01, 5.27516e-07, 5.53200e-12, 1.35785e-16, + 2.44992e-01, 6.64362e-07, 6.97216e-12, 1.71223e-16, + 3.08437e-01, 8.36640e-07, 8.78521e-12, 2.15837e-16, + 3.88320e-01, 1.05373e-06, 1.10736e-11, 2.72217e-16, + 4.88890e-01, 1.32707e-06, 1.39559e-11, 3.43241e-16, + 6.15507e-01, 1.67134e-06, 1.75891e-11, 4.32825e-16, + 7.74906e-01, 2.10492e-06, 2.21686e-11, 5.45804e-16, + 9.75270e-01, 2.65013e-06, 2.79315e-11, 6.88059e-16, + 1.22485e+00, 3.32948e-06, 3.51169e-11, 8.65513e-16, + 1.52110e+00, 4.13615e-06, 4.36560e-11, 1.07652e-15, + 1.83679e+00, 4.99624e-06, 5.27698e-11, 1.30190e-15, + 2.15666e+00, 5.86838e-06, 6.20278e-11, 1.53115e-15, + 2.55518e+00, 6.95661e-06, 7.36137e-11, 1.81866e-15, + 3.22834e+00, 8.79676e-06, 9.32496e-11, 2.30667e-15, + 4.33225e+00, 1.18177e-05, 1.25559e-10, 3.11092e-15, + 5.81697e+00, 1.58892e-05, 1.69288e-10, 4.20258e-15, + 7.48671e+00, 2.04890e-05, 2.19146e-10, 5.45508e-15, + 9.22042e+00, 2.53165e-05, 2.72602e-10, 6.81745e-15, + 1.12094e+01, 3.09883e-05, 3.38326e-10, 8.54226e-15, + 1.40327e+01, 3.92793e-05, 4.39589e-10, 1.12871e-14, + 1.79556e+01, 5.11182e-05, 5.91090e-10, 1.55105e-14, + 2.19076e+01, 6.38759e-05, 7.72200e-10, 2.08556e-14, + 2.40396e+01, 7.32505e-05, 9.56570e-10, 2.71081e-14, + 2.35050e+01, 7.74606e-05, 1.14341e-09, 3.48207e-14, + 2.10698e+01, 7.75334e-05, 1.32500e-09, 4.37333e-14, + 1.81145e+01, 7.52350e-05, 1.46962e-09, 5.20115e-14, + 1.55283e+01, 7.16932e-05, 1.54535e-09, 5.74821e-14, + 1.35973e+01, 6.77513e-05, 1.55041e-09, 5.93660e-14, + 1.28568e+01, 6.72854e-05, 1.57294e-09, 6.05730e-14, + 1.62414e+01, 9.03391e-05, 2.02876e-09, 7.45675e-14, + 3.62078e+01, 2.25165e-04, 4.46960e-09, 1.44123e-13, + 1.13353e+02, 7.52538e-04, 1.29670e-08, 3.61005e-13, + 3.52139e+02, 2.31091e-03, 3.53205e-08, 8.74277e-13, + 9.61671e+02, 5.84143e-03, 8.01724e-08, 1.81153e-12 }; + + double P170_kpFeM[] = + { 1.89038e-02, 2.14190e-07, 2.52372e-12, 3.12761e-17, + 3.29962e-02, 3.72180e-07, 4.35946e-12, 5.36210e-17, + 5.06585e-02, 5.69928e-07, 6.65321e-12, 8.14803e-17, + 7.28477e-02, 8.18206e-07, 9.53077e-12, 1.16395e-16, + 1.17388e-01, 1.31311e-06, 1.52141e-11, 1.84531e-16, + 1.77851e-01, 1.98324e-06, 2.28841e-11, 2.76089e-16, + 2.70459e-01, 3.00576e-06, 3.45287e-11, 4.14188e-16, + 4.11194e-01, 4.55413e-06, 5.20790e-11, 6.21046e-16, + 6.23355e-01, 6.88052e-06, 7.83314e-11, 9.28691e-16, + 9.33206e-01, 1.02680e-05, 1.16407e-10, 1.37259e-15, + 1.38665e+00, 1.52105e-05, 1.71743e-10, 2.01438e-15, + 2.02921e+00, 2.21948e-05, 2.49647e-10, 2.91351e-15, + 2.90114e+00, 3.16481e-05, 3.54739e-10, 4.12109e-15, + 4.04178e+00, 4.39869e-05, 4.91497e-10, 5.68634e-15, + 5.48102e+00, 5.95254e-05, 6.63275e-10, 7.64576e-15, + 7.23953e+00, 7.84801e-05, 8.72371e-10, 1.00241e-14, + 9.32332e+00, 1.00911e-04, 1.11939e-09, 1.28274e-14, + 1.17250e+01, 1.26738e-04, 1.40342e-09, 1.60451e-14, + 1.44493e+01, 1.56015e-04, 1.72511e-09, 1.96853e-14, + 1.75655e+01, 1.89497e-04, 2.09290e-09, 2.38454e-14, + 2.12689e+01, 2.29295e-04, 2.53020e-09, 2.87941e-14, + 2.59441e+01, 2.79574e-04, 3.08321e-09, 3.50603e-14, + 3.22597e+01, 3.47571e-04, 3.83222e-09, 4.35643e-14, + 4.13113e+01, 4.45148e-04, 4.90883e-09, 5.58148e-14, + 5.48617e+01, 5.91330e-04, 6.52336e-09, 7.42101e-14, + 7.57474e+01, 8.16590e-04, 9.01042e-09, 1.02534e-13, + 1.08611e+02, 1.17059e-03, 1.29124e-08, 1.46875e-13, + 1.61171e+02, 1.73570e-03, 1.91260e-08, 2.17252e-13, + 2.46323e+02, 2.64930e-03, 2.91428e-08, 3.30280e-13, + 3.85260e+02, 4.13661e-03, 4.54013e-08, 5.13015e-13, + 6.12075e+02, 6.55899e-03, 7.17997e-08, 8.08495e-13, + 9.79548e+02, 1.04742e-02, 1.14330e-07, 1.28253e-12, + 1.56260e+03, 1.66712e-02, 1.81431e-07, 2.02722e-12, + 2.44258e+03, 2.60024e-02, 2.82158e-07, 3.14054e-12, + 3.65611e+03, 3.88442e-02, 4.20404e-07, 4.66303e-12 }; + + double P170_kpMg2SiO4[] = + { 1.05240e-01, 1.88391e-06, 3.41670e-11, 6.27487e-16, + 1.32588e-01, 2.37346e-06, 4.30456e-11, 7.90546e-16, + 1.67016e-01, 2.98977e-06, 5.42231e-11, 9.95825e-16, + 2.10360e-01, 3.76566e-06, 6.82948e-11, 1.25426e-15, + 2.71891e-01, 4.86713e-06, 8.82715e-11, 1.62113e-15, + 3.55703e-01, 6.36747e-06, 1.15482e-10, 2.12086e-15, + 4.84952e-01, 8.68116e-06, 1.57444e-10, 2.89150e-15, + 6.99815e-01, 1.25274e-05, 2.27201e-10, 4.17262e-15, + 1.05872e+00, 1.89523e-05, 3.43724e-10, 6.31261e-15, + 1.62931e+00, 2.91665e-05, 5.28972e-10, 9.71478e-15, + 2.54332e+00, 4.55285e-05, 8.25720e-10, 1.51647e-14, + 3.96674e+00, 7.10095e-05, 1.28786e-09, 2.36521e-14, + 6.11063e+00, 1.09388e-04, 1.98392e-09, 3.64359e-14, + 9.29771e+00, 1.66443e-04, 3.01871e-09, 5.54408e-14, + 1.39496e+01, 2.49721e-04, 4.52916e-09, 8.31823e-14, + 2.05907e+01, 3.68616e-04, 6.68568e-09, 1.22791e-13, + 3.01907e+01, 5.40495e-04, 9.80342e-09, 1.80058e-13, + 4.58362e+01, 8.20646e-04, 1.48857e-08, 2.73420e-13, + 7.56329e+01, 1.35424e-03, 2.45668e-08, 4.51281e-13, + 1.31563e+02, 2.35588e-03, 4.27405e-08, 7.85179e-13, + 2.18570e+02, 3.91412e-03, 7.10137e-08, 1.30465e-12, + 3.26293e+02, 5.84347e-03, 1.06022e-07, 1.94790e-12, + 4.39310e+02, 7.86786e-03, 1.42760e-07, 2.62299e-12, + 5.43909e+02, 9.74168e-03, 1.76768e-07, 3.24798e-12, + 6.15422e+02, 1.10228e-02, 2.00021e-07, 3.67534e-12, + 6.22866e+02, 1.11563e-02, 2.02446e-07, 3.71993e-12, + 5.58030e+02, 9.99504e-03, 1.81374e-07, 3.33274e-12, + 4.45434e+02, 7.97833e-03, 1.44778e-07, 2.66031e-12, + 3.22068e+02, 5.76874e-03, 1.04683e-07, 1.92357e-12, + 2.15071e+02, 3.85233e-03, 6.99082e-08, 1.28461e-12, + 1.35309e+02, 2.42376e-03, 4.39862e-08, 8.08311e-13, + 8.22952e+01, 1.47437e-03, 2.67608e-08, 4.91842e-13, + 5.06858e+01, 9.08497e-04, 1.64974e-08, 3.03339e-13, + 3.39204e+01, 6.08602e-04, 1.10623e-08, 2.03592e-13, + 2.60778e+01, 4.68473e-04, 8.52552e-09, 1.57083e-13 }; + + double P170_kpMgSiO3[] = + { 2.19890e-02, 5.52339e-07, 1.38741e-11, 3.48502e-16, + 3.90618e-02, 9.81187e-07, 2.46463e-11, 6.19087e-16, + 6.05551e-02, 1.52108e-06, 3.82077e-11, 9.59734e-16, + 8.76136e-02, 2.20075e-06, 5.52805e-11, 1.38858e-15, + 1.43295e-01, 3.59940e-06, 9.04128e-11, 2.27107e-15, + 2.19281e-01, 5.50809e-06, 1.38357e-10, 3.47537e-15, + 3.36283e-01, 8.44705e-06, 2.12180e-10, 5.32973e-15, + 5.14405e-01, 1.29213e-05, 3.24567e-10, 8.15276e-15, + 7.97396e-01, 2.00297e-05, 5.03123e-10, 1.26379e-14, + 1.25461e+00, 3.15143e-05, 7.91604e-10, 1.98842e-14, + 2.03570e+00, 5.11345e-05, 1.28444e-09, 3.22637e-14, + 3.34964e+00, 8.41390e-05, 2.11348e-09, 5.30881e-14, + 5.46697e+00, 1.37324e-04, 3.44942e-09, 8.66456e-14, + 8.84149e+00, 2.22088e-04, 5.57860e-09, 1.40128e-13, + 1.42340e+01, 3.57543e-04, 8.98107e-09, 2.25594e-13, + 2.29730e+01, 5.77056e-04, 1.44950e-08, 3.64097e-13, + 3.74525e+01, 9.40765e-04, 2.36310e-08, 5.93583e-13, + 6.22721e+01, 1.56420e-03, 3.92910e-08, 9.86946e-13, + 1.05860e+02, 2.65909e-03, 6.67934e-08, 1.67777e-12, + 1.79797e+02, 4.51630e-03, 1.13444e-07, 2.84959e-12, + 2.89938e+02, 7.28291e-03, 1.82938e-07, 4.59521e-12, + 4.27133e+02, 1.07291e-02, 2.69503e-07, 6.76961e-12, + 5.77898e+02, 1.45162e-02, 3.64629e-07, 9.15907e-12, + 7.33244e+02, 1.84183e-02, 4.62646e-07, 1.16211e-11, + 8.63989e+02, 2.17024e-02, 5.45140e-07, 1.36933e-11, + 9.15488e+02, 2.29960e-02, 5.77634e-07, 1.45095e-11, + 8.55336e+02, 2.14851e-02, 5.39680e-07, 1.35562e-11, + 7.06445e+02, 1.77451e-02, 4.45737e-07, 1.11964e-11, + 5.24103e+02, 1.31649e-02, 3.30686e-07, 8.30647e-12, + 3.56328e+02, 8.95056e-03, 2.24828e-07, 5.64742e-12, + 2.26296e+02, 5.68431e-03, 1.42783e-07, 3.58656e-12, + 1.36494e+02, 3.42857e-03, 8.61218e-08, 2.16328e-12, + 7.93347e+01, 1.99280e-03, 5.00568e-08, 1.25737e-12, + 4.50672e+01, 1.13204e-03, 2.84355e-08, 7.14267e-13, + 2.56082e+01, 6.43249e-04, 1.61577e-08, 4.05863e-13 }; + + double P170_kpAC[] = + { 3.27960e-01, 2.72950e-07, 4.37442e-13, 1.43560e-18, + 4.38752e-01, 3.65158e-07, 5.85222e-13, 1.92064e-18, + 5.78230e-01, 4.81242e-07, 7.71265e-13, 2.53127e-18, + 7.53823e-01, 6.27382e-07, 1.00548e-12, 3.30001e-18, + 1.04013e+00, 8.65671e-07, 1.38740e-12, 4.55369e-18, + 1.41735e+00, 1.17963e-06, 1.89059e-12, 6.20550e-18, + 1.95292e+00, 1.62537e-06, 2.60499e-12, 8.55074e-18, + 2.71531e+00, 2.25988e-06, 3.62196e-12, 1.18896e-17, + 3.79676e+00, 3.15995e-06, 5.06464e-12, 1.66270e-17, + 5.29743e+00, 4.40895e-06, 7.06667e-12, 2.32024e-17, + 7.37835e+00, 6.14088e-06, 9.84291e-12, 3.23229e-17, + 1.02168e+01, 8.50337e-06, 1.36303e-11, 4.47703e-17, + 1.40421e+01, 1.16873e-05, 1.87349e-11, 6.15552e-17, + 1.92022e+01, 1.59823e-05, 2.56223e-11, 8.42199e-17, + 2.61618e+01, 2.17754e-05, 3.49137e-11, 1.14828e-16, + 3.55310e+01, 2.95745e-05, 4.74267e-11, 1.56111e-16, + 4.81618e+01, 4.00896e-05, 6.43047e-11, 2.11918e-16, + 6.53182e+01, 5.43738e-05, 8.72469e-11, 2.88010e-16, + 8.87691e+01, 7.39018e-05, 1.18639e-10, 3.92576e-16, + 1.20709e+02, 1.00504e-04, 1.61458e-10, 5.36074e-16, + 1.63629e+02, 1.36264e-04, 2.19128e-10, 7.31160e-16, + 2.20590e+02, 1.83746e-04, 2.95924e-10, 9.94659e-16, + 2.96134e+02, 2.46760e-04, 3.98255e-10, 1.35250e-15, + 3.97082e+02, 3.31036e-04, 5.35697e-10, 1.84221e-15, + 5.31629e+02, 4.43468e-04, 7.19648e-10, 2.50526e-15, + 7.07172e+02, 5.90324e-04, 9.60341e-10, 3.37390e-15, + 9.31294e+02, 7.78129e-04, 1.26840e-09, 4.47614e-15, + 1.21722e+03, 1.01834e-03, 1.66280e-09, 5.86569e-15, + 1.58885e+03, 1.33177e-03, 2.17875e-09, 7.65284e-15, + 2.08299e+03, 1.75095e-03, 2.87268e-09, 1.00241e-14, + 2.75132e+03, 2.32265e-03, 3.82862e-09, 1.32680e-14, + 3.66587e+03, 3.11403e-03, 5.17218e-09, 1.78307e-14, + 4.93093e+03, 4.22440e-03, 7.09398e-09, 2.43990e-14, + 6.70346e+03, 5.80132e-03, 9.87242e-09, 3.39492e-14, + 9.22475e+03, 8.05642e-03, 1.38679e-08, 4.76003e-14 }; + + double P170_kpSiO2D[] = + { 7.60055e-02, 1.61556e-06, 3.49407e-11, 7.72118e-16, + 9.06897e-02, 1.92769e-06, 4.16913e-11, 9.21295e-16, + 1.09176e-01, 2.32063e-06, 5.01898e-11, 1.10910e-15, + 1.32449e-01, 2.81532e-06, 6.08888e-11, 1.34553e-15, + 1.58880e-01, 3.37714e-06, 7.30398e-11, 1.61404e-15, + 1.91543e-01, 4.07143e-06, 8.80558e-11, 1.94587e-15, + 2.30474e-01, 4.89894e-06, 1.05953e-10, 2.34138e-15, + 2.76789e-01, 5.88341e-06, 1.27245e-10, 2.81190e-15, + 3.33087e-01, 7.08010e-06, 1.53127e-10, 3.38385e-15, + 4.05372e-01, 8.61660e-06, 1.86359e-10, 4.11822e-15, + 5.08264e-01, 1.08037e-05, 2.33661e-10, 5.16354e-15, + 6.72714e-01, 1.42993e-05, 3.09265e-10, 6.83430e-15, + 9.49132e-01, 2.01750e-05, 4.36348e-10, 9.64271e-15, + 1.41935e+00, 3.01704e-05, 6.52536e-10, 1.44204e-14, + 2.19866e+00, 4.67362e-05, 1.01084e-09, 2.23390e-14, + 3.47731e+00, 7.39180e-05, 1.59880e-09, 3.53339e-14, + 5.80454e+00, 1.23397e-04, 2.66922e-09, 5.89965e-14, + 1.18802e+01, 2.52595e-04, 5.46495e-09, 1.20817e-13, + 3.22814e+01, 6.86446e-04, 1.48537e-08, 3.28442e-13, + 8.86792e+01, 1.88575e-03, 4.08062e-08, 9.02327e-13, + 1.96255e+02, 4.17327e-03, 9.03045e-08, 1.99681e-12, + 3.42549e+02, 7.28388e-03, 1.57607e-07, 3.48479e-12, + 5.11736e+02, 1.08798e-02, 2.35370e-07, 5.20299e-12, + 7.16479e+02, 1.52272e-02, 3.29269e-07, 7.27459e-12, + 9.48899e+02, 2.01568e-02, 4.35598e-07, 9.61645e-12, + 1.12707e+03, 2.39309e-02, 5.16871e-07, 1.14029e-11, + 1.15762e+03, 2.45716e-02, 5.30490e-07, 1.16974e-11, + 1.02786e+03, 2.18125e-02, 4.70793e-07, 1.03775e-11, + 8.04358e+02, 1.70671e-02, 3.68303e-07, 8.11658e-12, + 5.68400e+02, 1.20593e-02, 2.60207e-07, 5.73357e-12, + 3.70952e+02, 7.86976e-03, 1.69795e-07, 3.74103e-12, + 2.27785e+02, 4.83229e-03, 1.04255e-07, 2.29687e-12, + 1.33544e+02, 2.83297e-03, 6.11184e-08, 1.34647e-12, + 7.56194e+01, 1.60416e-03, 3.46077e-08, 7.62416e-13, + 4.17402e+01, 8.85464e-04, 1.91029e-08, 4.20847e-13 }; + + double P170_kpMgO[] = + { 2.25358e-04, 3.62400e-09, 5.98548e-14, 1.01451e-18, + 4.04933e-04, 6.51178e-09, 1.07551e-13, 1.82293e-18, + 6.31005e-04, 1.01473e-08, 1.67596e-13, 2.84068e-18, + 9.15612e-04, 1.47241e-08, 2.43188e-13, 4.12194e-18, + 1.52196e-03, 2.44750e-08, 4.04238e-13, 6.85169e-18, + 2.37413e-03, 3.81788e-08, 6.30577e-13, 1.06881e-17, + 3.77230e-03, 6.06633e-08, 1.00194e-12, 1.69826e-17, + 6.14410e-03, 9.88050e-08, 1.63191e-12, 2.76605e-17, + 1.01925e-02, 1.63910e-07, 2.70723e-12, 4.58870e-17, + 1.68946e-02, 2.71691e-07, 4.48743e-12, 7.60616e-17, + 2.96294e-02, 4.76492e-07, 7.87018e-12, 1.33401e-16, + 6.11307e-02, 9.83118e-07, 1.62386e-11, 2.75255e-16, + 1.43660e-01, 2.31047e-06, 3.81646e-11, 6.46939e-16, + 3.28203e-01, 5.27865e-06, 8.71964e-11, 1.47815e-15, + 6.41613e-01, 1.03199e-05, 1.70479e-10, 2.89009e-15, + 1.05901e+00, 1.70371e-05, 2.81505e-10, 4.77324e-15, + 1.60722e+00, 2.58913e-05, 4.28363e-10, 7.27252e-15, + 3.19739e+00, 5.16560e-05, 8.57040e-10, 1.45895e-14, + 1.40905e+01, 2.27322e-04, 3.76636e-09, 6.40310e-14, + 7.15093e+01, 1.15025e-03, 1.90029e-08, 3.22170e-13, + 2.48952e+02, 3.99764e-03, 6.59323e-08, 1.11600e-12, + 5.77048e+02, 9.25757e-03, 1.52545e-07, 2.57979e-12, + 9.46693e+02, 1.51796e-02, 2.49995e-07, 4.22569e-12, + 1.17600e+03, 1.88501e-02, 3.10343e-07, 5.24410e-12, + 1.17447e+03, 1.88215e-02, 3.09806e-07, 5.23395e-12, + 9.91612e+02, 1.58888e-02, 2.61497e-07, 4.41720e-12, + 7.37095e+02, 1.18095e-02, 1.94341e-07, 3.28252e-12, + 4.97965e+02, 7.97772e-03, 1.31276e-07, 2.21717e-12, + 3.13212e+02, 5.01764e-03, 8.25631e-08, 1.39438e-12, + 1.86742e+02, 2.99150e-03, 4.92223e-08, 8.31277e-13, + 1.06960e+02, 1.71340e-03, 2.81918e-08, 4.76098e-13, + 5.94287e+01, 9.51978e-04, 1.56633e-08, 2.64516e-13, + 3.22675e+01, 5.16881e-04, 8.50437e-09, 1.43617e-13, + 1.72142e+01, 2.75746e-04, 4.53688e-09, 7.66156e-14, + 9.06015e+00, 1.45130e-04, 2.38782e-09, 4.03237e-14 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab0] = P170_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = P170_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = P170_kpMg2SiO4 [itab]; + my_rates->SN0_kpMgSiO3 [itab0] = P170_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = P170_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = P170_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = P170_kpMgO [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 3.65050e-02; + my_rates->SN0_XO [iSN] = 4.88552e-01; + my_rates->SN0_XMg[iSN] = 2.69665e-02; + my_rates->SN0_XAl[iSN] = 1.36872e-04; + my_rates->SN0_XSi[iSN] = 1.87324e-01; + my_rates->SN0_XS [iSN] = 1.15582e-01; + my_rates->SN0_XFe[iSN] = 6.79294e-02; + + my_rates->SN0_fC [iSN] = 3.64677e-02; + my_rates->SN0_fO [iSN] = 4.88307e-01; + my_rates->SN0_fMg[iSN] = 2.69665e-02; + my_rates->SN0_fAl[iSN] = 1.36872e-04; + my_rates->SN0_fSi[iSN] = 1.87051e-01; + my_rates->SN0_fS [iSN] = 1.15582e-01; + my_rates->SN0_fFe[iSN] = 6.75026e-02; + + my_rates->SN0_fSiM [iSN] = 5.90622e-05; + my_rates->SN0_fFeM [iSN] = 4.26809e-04; + my_rates->SN0_fMg2SiO4 [iSN] = 4.08246e-15; + my_rates->SN0_fAC [iSN] = 3.72287e-05; + my_rates->SN0_fSiO2D [iSN] = 4.59330e-04; + my_rates->SN0_fMgO [iSN] = 5.38389e-09; + + itab0 = 3 * iSN; + my_rates->SN0_r0SiM [itab0 + 0] = 8.86269e-07; + my_rates->SN0_r0FeM [itab0 + 0] = 2.02272e-06; + my_rates->SN0_r0Mg2SiO4 [itab0 + 0] = 1.42189e-05; + my_rates->SN0_r0AC [itab0 + 0] = 7.46096e-07; + my_rates->SN0_r0SiO2D [itab0 + 0] = 1.73471e-05; + my_rates->SN0_r0MgO [itab0 + 0] = 1.26307e-05; + + my_rates->SN0_r0SiM [itab0 + 1] = 1.71166e-12; + my_rates->SN0_r0FeM [itab0 + 1] = 5.41308e-12; + my_rates->SN0_r0Mg2SiO4 [itab0 + 1] = 2.04834e-10; + my_rates->SN0_r0AC [itab0 + 1] = 9.32091e-13; + my_rates->SN0_r0SiO2D [itab0 + 1] = 3.08556e-10; + my_rates->SN0_r0MgO [itab0 + 1] = 1.59673e-10; + + my_rates->SN0_r0SiM [itab0 + 2] = 5.46663e-18; + my_rates->SN0_r0FeM [itab0 + 2] = 2.06248e-17; + my_rates->SN0_r0Mg2SiO4 [itab0 + 2] = 2.98805e-15; + my_rates->SN0_r0AC [itab0 + 2] = 1.99556e-18; + my_rates->SN0_r0SiO2D [itab0 + 2] = 5.66409e-15; + my_rates->SN0_r0MgO [itab0 + 2] = 2.02075e-15; + + NTd = 35; + Nmom = 4; + + double P200_kpSiM[] = + { 1.54645e-01, 1.37048e-07, 2.64662e-13, 8.45209e-19, + 1.94685e-01, 1.72534e-07, 3.33193e-13, 1.06408e-18, + 2.45092e-01, 2.17207e-07, 4.19469e-13, 1.33961e-18, + 3.08551e-01, 2.73447e-07, 5.28084e-13, 1.68649e-18, + 3.88446e-01, 3.44254e-07, 6.64830e-13, 2.12322e-18, + 4.89028e-01, 4.33396e-07, 8.36986e-13, 2.67303e-18, + 6.15654e-01, 5.45619e-07, 1.05372e-12, 3.36522e-18, + 7.75056e-01, 6.86892e-07, 1.32656e-12, 4.23661e-18, + 9.75414e-01, 8.64464e-07, 1.66951e-12, 5.33191e-18, + 1.22498e+00, 1.08564e-06, 2.09668e-12, 6.69620e-18, + 1.52119e+00, 1.34817e-06, 2.60370e-12, 8.31550e-18, + 1.83682e+00, 1.62792e-06, 3.14401e-12, 1.00412e-17, + 2.15660e+00, 1.91133e-06, 3.69138e-12, 1.17894e-17, + 2.55494e+00, 2.26439e-06, 4.37331e-12, 1.39675e-17, + 3.22768e+00, 2.86067e-06, 5.52501e-12, 1.76460e-17, + 4.33077e+00, 3.83839e-06, 7.41349e-12, 2.36779e-17, + 5.81399e+00, 5.15308e-06, 9.95292e-12, 3.17892e-17, + 7.48107e+00, 6.63084e-06, 1.28076e-11, 4.09082e-17, + 9.20965e+00, 8.16336e-06, 1.57686e-11, 5.03682e-17, + 1.11868e+01, 9.91669e-06, 1.91573e-11, 6.11981e-17, + 1.39824e+01, 1.23969e-05, 2.39531e-11, 7.65315e-17, + 1.78531e+01, 1.58317e-05, 3.05972e-11, 9.77803e-17, + 2.17179e+01, 1.92624e-05, 3.72355e-11, 1.19020e-16, + 2.37018e+01, 2.10255e-05, 4.06526e-11, 1.29977e-16, + 2.29438e+01, 2.03578e-05, 3.93739e-11, 1.25940e-16, + 2.02577e+01, 1.79829e-05, 3.48015e-11, 1.11389e-16, + 1.70972e+01, 1.51927e-05, 2.94374e-11, 9.43240e-17, + 1.43876e+01, 1.28090e-05, 2.48736e-11, 7.98414e-17, + 1.23927e+01, 1.10758e-05, 2.16034e-11, 6.95714e-17, + 1.14807e+01, 1.03984e-05, 2.05890e-11, 6.70125e-17, + 1.34941e+01, 1.30878e-05, 2.78918e-11, 9.54730e-17, + 2.46530e+01, 2.87907e-05, 7.29927e-11, 2.79411e-16, + 6.22628e+01, 8.83029e-05, 2.60128e-10, 1.09021e-15, + 1.73608e+02, 2.73721e-04, 8.65552e-10, 3.78030e-15, + 4.81453e+02, 7.67244e-04, 2.43830e-09, 1.06714e-14 }; + + double P200_kpFeM[] = + { 9.09085e-04, 3.41941e-09, 1.80920e-14, 1.27369e-19, + 1.61039e-03, 6.04845e-09, 3.18823e-14, 2.22622e-19, + 2.49320e-03, 9.35673e-09, 4.92187e-14, 3.42113e-19, + 3.60452e-03, 1.35207e-08, 7.10297e-14, 4.92299e-19, + 5.89215e-03, 2.20677e-08, 1.15535e-13, 7.95087e-19, + 9.02912e-03, 3.37737e-08, 1.76355e-13, 1.20713e-18, + 1.39130e-02, 5.19580e-08, 2.70494e-13, 1.84076e-18, + 2.14719e-02, 8.00206e-08, 4.15192e-13, 2.80850e-18, + 3.30912e-02, 1.23012e-07, 6.35936e-13, 4.27570e-18, + 5.03917e-02, 1.86799e-07, 9.62098e-13, 6.43127e-18, + 7.63291e-02, 2.81960e-07, 1.44615e-12, 9.61004e-18, + 1.14179e-01, 4.19929e-07, 2.14346e-12, 1.41576e-17, + 1.67303e-01, 6.12055e-07, 3.10728e-12, 2.03974e-17, + 2.39689e-01, 8.71248e-07, 4.39580e-12, 2.86715e-17, + 3.35470e-01, 1.21013e-06, 6.06256e-12, 3.92787e-17, + 4.59119e-01, 1.64148e-06, 8.15789e-12, 5.24812e-17, + 6.15407e-01, 2.17768e-06, 1.07246e-11, 6.84719e-17, + 8.10332e-01, 2.83301e-06, 1.38055e-11, 8.74075e-17, + 1.05438e+00, 3.63322e-06, 1.74835e-11, 1.09639e-16, + 1.37021e+00, 4.63773e-06, 2.19726e-11, 1.36212e-16, + 1.80496e+00, 5.97282e-06, 2.77433e-11, 1.69529e-16, + 2.45118e+00, 7.88356e-06, 3.57016e-11, 2.14206e-16, + 3.48432e+00, 1.08228e-05, 4.74799e-11, 2.78412e-16, + 5.23381e+00, 1.56143e-05, 6.59474e-11, 3.76121e-16, + 8.31585e+00, 2.37506e-05, 9.61230e-11, 5.31044e-16, + 1.38802e+01, 3.79407e-05, 1.46823e-10, 7.83600e-16, + 2.40529e+01, 6.30826e-05, 2.33568e-10, 1.20322e-15, + 4.26908e+01, 1.07918e-04, 3.83527e-10, 1.90929e-15, + 7.65687e+01, 1.87651e-04, 6.43418e-10, 3.10502e-15, + 1.37077e+02, 3.27739e-04, 1.09108e-09, 5.12746e-15, + 2.42517e+02, 5.69117e-04, 1.85185e-09, 8.51948e-15, + 4.21112e+02, 9.75067e-04, 3.11997e-09, 1.41236e-14, + 7.14738e+02, 1.63904e-03, 5.18038e-09, 2.31656e-14, + 1.18235e+03, 2.68818e-03, 8.40281e-09, 3.71602e-14, + 1.90342e+03, 4.27908e-03, 1.31829e-08, 5.74720e-14 }; + + double P200_kpMg2SiO4[] = + { 1.05240e-01, 1.49640e-06, 2.15567e-11, 3.14463e-16, + 1.32588e-01, 1.88525e-06, 2.71584e-11, 3.96179e-16, + 1.67016e-01, 2.37479e-06, 3.42106e-11, 4.99054e-16, + 2.10360e-01, 2.99108e-06, 4.30887e-11, 6.28566e-16, + 2.71889e-01, 3.86597e-06, 5.56922e-11, 8.12421e-16, + 3.55700e-01, 5.05766e-06, 7.28594e-11, 1.06285e-15, + 4.84944e-01, 6.89538e-06, 9.93331e-11, 1.44904e-15, + 6.99796e-01, 9.95035e-06, 1.43342e-10, 2.09104e-15, + 1.05867e+00, 1.50532e-05, 2.16853e-10, 3.16340e-15, + 1.62919e+00, 2.31655e-05, 3.33717e-10, 4.86818e-15, + 2.54303e+00, 3.61594e-05, 5.20906e-10, 7.59887e-15, + 3.96603e+00, 5.63932e-05, 8.12393e-10, 1.18511e-14, + 6.10897e+00, 8.68643e-05, 1.25136e-09, 1.82548e-14, + 9.29384e+00, 1.32151e-04, 1.90378e-09, 2.77724e-14, + 1.39407e+01, 1.98229e-04, 2.85574e-09, 4.16600e-14, + 2.05705e+01, 2.92507e-04, 4.21400e-09, 6.14759e-14, + 3.01423e+01, 4.28630e-04, 6.17529e-09, 9.00909e-14, + 4.57104e+01, 6.50055e-04, 9.36595e-09, 1.36648e-13, + 7.53064e+01, 1.07104e-03, 1.54328e-08, 2.25181e-13, + 1.30815e+02, 1.86065e-03, 2.68126e-08, 3.91253e-13, + 2.17127e+02, 3.08849e-03, 4.45083e-08, 6.49502e-13, + 3.23880e+02, 4.60717e-03, 6.63972e-08, 9.68963e-13, + 4.35662e+02, 6.19759e-03, 8.93224e-08, 1.30358e-12, + 5.38932e+02, 7.66706e-03, 1.10506e-07, 1.61282e-12, + 6.09467e+02, 8.67078e-03, 1.24977e-07, 1.82406e-12, + 6.16707e+02, 8.77390e-03, 1.26464e-07, 1.84580e-12, + 5.52479e+02, 7.86016e-03, 1.13294e-07, 1.65358e-12, + 4.40975e+02, 6.27379e-03, 9.04293e-08, 1.31986e-12, + 3.18791e+02, 4.53552e-03, 6.53747e-08, 9.54183e-13, + 2.12803e+02, 3.02766e-03, 4.36414e-08, 6.36986e-13, + 1.33761e+02, 1.90318e-03, 2.74344e-08, 4.00448e-13, + 8.11305e+01, 1.15453e-03, 1.66451e-08, 2.42996e-13, + 4.95598e+01, 7.05594e-04, 1.01773e-08, 1.48640e-13, + 3.25906e+01, 4.64465e-04, 6.70585e-09, 9.80294e-14, + 2.45153e+01, 3.49814e-04, 5.05664e-09, 7.40047e-14 }; + + double P200_kpAC[] = + { 3.27960e-01, 2.44690e-07, 3.05689e-13, 6.54462e-19, + 4.38752e-01, 3.27351e-07, 4.08957e-13, 8.75569e-19, + 5.78230e-01, 4.31415e-07, 5.38965e-13, 1.15393e-18, + 7.53823e-01, 5.62424e-07, 7.02635e-13, 1.50436e-18, + 1.04013e+00, 7.76039e-07, 9.69511e-13, 2.07581e-18, + 1.41735e+00, 1.05749e-06, 1.32113e-12, 2.82873e-18, + 1.95292e+00, 1.45707e-06, 1.82034e-12, 3.89771e-18, + 2.71531e+00, 2.02589e-06, 2.53098e-12, 5.41951e-18, + 3.79675e+00, 2.83276e-06, 3.53905e-12, 7.57851e-18, + 5.29742e+00, 3.95242e-06, 4.93793e-12, 1.05749e-17, + 7.37833e+00, 5.50501e-06, 6.87773e-12, 1.47304e-17, + 1.02168e+01, 7.62282e-06, 9.52385e-12, 2.04006e-17, + 1.40421e+01, 1.04770e-05, 1.30901e-11, 2.80446e-17, + 1.92021e+01, 1.43270e-05, 1.79012e-11, 3.83618e-17, + 2.61616e+01, 1.95199e-05, 2.43907e-11, 5.22874e-17, + 3.55307e+01, 2.65108e-05, 3.31285e-11, 7.10543e-17, + 4.81611e+01, 3.59357e-05, 4.49107e-11, 9.63939e-17, + 6.53170e+01, 4.87382e-05, 6.09196e-11, 1.30888e-16, + 8.87668e+01, 6.62390e-05, 8.28118e-11, 1.78181e-16, + 1.20705e+02, 9.00772e-05, 1.12647e-10, 2.42873e-16, + 1.63621e+02, 1.22115e-04, 1.52778e-10, 3.30388e-16, + 2.20575e+02, 1.64642e-04, 2.06114e-10, 4.47715e-16, + 2.96104e+02, 2.21060e-04, 2.76991e-10, 6.05473e-16, + 3.97026e+02, 2.96479e-04, 3.71917e-10, 8.19263e-16, + 5.31526e+02, 3.97049e-04, 4.98696e-10, 1.10695e-15, + 7.06983e+02, 5.28345e-04, 6.64405e-10, 1.48343e-15, + 9.30949e+02, 6.96139e-04, 8.76417e-10, 1.96294e-15, + 1.21659e+03, 9.10536e-04, 1.14776e-09, 2.57160e-15, + 1.58765e+03, 1.18982e-03, 1.50225e-09, 3.36001e-15, + 2.08069e+03, 1.56242e-03, 1.97748e-09, 4.41103e-15, + 2.74685e+03, 2.06876e-03, 2.62823e-09, 5.84923e-15, + 3.65712e+03, 2.76611e-03, 3.53431e-09, 7.86205e-15, + 4.91402e+03, 3.73838e-03, 4.81486e-09, 1.07337e-14, + 6.67206e+03, 5.11081e-03, 6.64539e-09, 1.48739e-14, + 9.17096e+03, 7.06881e-03, 9.26820e-09, 2.07940e-14 }; + + double P200_kpSiO2D[] = + { 7.60136e-02, 1.31860e-06, 2.34539e-11, 4.30529e-16, + 9.06981e-02, 1.57333e-06, 2.79848e-11, 5.13702e-16, + 1.09185e-01, 1.89402e-06, 3.36890e-11, 6.18411e-16, + 1.32458e-01, 2.29774e-06, 4.08700e-11, 7.50232e-16, + 1.58888e-01, 2.75623e-06, 4.90252e-11, 8.99935e-16, + 1.91549e-01, 3.32281e-06, 5.91032e-11, 1.08494e-15, + 2.30478e-01, 3.99813e-06, 7.11152e-11, 1.30544e-15, + 2.76790e-01, 4.80151e-06, 8.54053e-11, 1.56776e-15, + 3.33085e-01, 5.77806e-06, 1.02776e-10, 1.88663e-15, + 4.05362e-01, 7.03188e-06, 1.25078e-10, 2.29603e-15, + 5.08238e-01, 8.81651e-06, 1.56822e-10, 2.87877e-15, + 6.72650e-01, 1.16686e-05, 2.07555e-10, 3.81010e-15, + 9.48976e-01, 1.64623e-05, 2.92824e-10, 5.37545e-15, + 1.41897e+00, 2.46158e-05, 4.37862e-10, 8.03808e-15, + 2.19768e+00, 3.81252e-05, 6.78181e-10, 1.24501e-14, + 3.47459e+00, 6.02792e-05, 1.07231e-09, 1.96868e-14, + 5.79486e+00, 1.00542e-04, 1.78877e-09, 3.28453e-14, + 1.18370e+01, 2.05418e-04, 3.65563e-09, 6.71473e-14, + 3.21108e+01, 5.57348e-04, 9.92083e-09, 1.82279e-13, + 8.81851e+01, 1.53068e-03, 2.72473e-08, 5.00649e-13, + 1.95201e+02, 3.38815e-03, 6.03099e-08, 1.10811e-12, + 3.40883e+02, 5.91645e-03, 1.05307e-07, 1.93471e-12, + 5.10268e+02, 8.85442e-03, 1.57557e-07, 2.89365e-12, + 7.17917e+02, 1.24511e-02, 2.21410e-07, 4.06297e-12, + 9.57120e+02, 1.65879e-02, 2.94709e-07, 5.40198e-12, + 1.14369e+03, 1.98088e-02, 3.51649e-07, 6.43917e-12, + 1.17995e+03, 2.04271e-02, 3.62410e-07, 6.63127e-12, + 1.05086e+03, 1.81866e-02, 3.22531e-07, 5.89860e-12, + 8.23986e+02, 1.42573e-02, 2.52780e-07, 4.62145e-12, + 5.83014e+02, 1.00864e-02, 1.78801e-07, 3.26825e-12, + 3.80801e+02, 6.58750e-03, 1.16763e-07, 2.13399e-12, + 2.33954e+02, 4.04697e-03, 7.17275e-08, 1.31079e-12, + 1.37203e+02, 2.37328e-03, 4.20617e-08, 7.68622e-13, + 7.77017e+01, 1.34403e-03, 2.38199e-08, 4.35268e-13, + 4.28856e+01, 7.41814e-04, 1.31471e-08, 2.40245e-13 }; + + double P200_kpMgO[] = + { 2.25374e-04, 2.84663e-09, 3.59861e-14, 4.55424e-19, + 4.04950e-04, 5.11481e-09, 6.46597e-14, 8.18303e-19, + 6.31024e-04, 7.97028e-09, 1.00758e-13, 1.27514e-18, + 9.15633e-04, 1.15651e-08, 1.46202e-13, 1.85026e-18, + 1.52197e-03, 1.92235e-08, 2.43017e-13, 3.07552e-18, + 2.37410e-03, 2.99866e-08, 3.79080e-13, 4.79746e-18, + 3.77219e-03, 4.76455e-08, 6.02318e-13, 7.62266e-18, + 6.14378e-03, 7.76004e-08, 9.80998e-13, 1.24151e-17, + 1.01916e-02, 1.28728e-07, 1.62733e-12, 2.05948e-17, + 1.68921e-02, 2.13360e-07, 2.69722e-12, 3.41348e-17, + 2.96213e-02, 3.74139e-07, 4.72974e-12, 5.98574e-17, + 6.10970e-02, 7.71701e-07, 9.75560e-12, 1.23463e-16, + 1.43533e-01, 1.81293e-06, 2.29185e-11, 2.90047e-16, + 3.27806e-01, 4.14044e-06, 5.23423e-11, 6.62424e-16, + 6.40565e-01, 8.09084e-06, 1.02282e-10, 1.29445e-15, + 1.05534e+00, 1.33298e-05, 1.68513e-10, 2.13267e-15, + 1.58348e+00, 2.00015e-05, 2.52868e-10, 3.20044e-15, + 3.07310e+00, 3.88206e-05, 4.90841e-10, 6.21320e-15, + 1.37089e+01, 1.73169e-04, 2.18940e-09, 2.77122e-14, + 7.13521e+01, 9.01235e-04, 1.13932e-08, 1.44189e-13, + 2.52035e+02, 3.18325e-03, 4.02394e-08, 5.09217e-13, + 5.88759e+02, 7.43595e-03, 9.39947e-08, 1.18943e-12, + 9.70270e+02, 1.22542e-02, 1.54897e-07, 1.96005e-12, + 1.20866e+03, 1.52648e-02, 1.92951e-07, 2.44153e-12, + 1.20927e+03, 1.52725e-02, 1.93046e-07, 2.44272e-12, + 1.02223e+03, 1.29102e-02, 1.63185e-07, 2.06485e-12, + 7.60460e+02, 9.60416e-03, 1.21396e-07, 1.53608e-12, + 5.14029e+02, 6.49187e-03, 8.20570e-08, 1.03830e-12, + 3.23438e+02, 4.08481e-03, 5.16318e-08, 6.53316e-13, + 1.92889e+02, 2.43607e-03, 3.07917e-08, 3.89618e-13, + 1.10502e+02, 1.39557e-03, 1.76399e-08, 2.23204e-13, + 6.14046e+01, 7.75500e-04, 9.80225e-09, 1.24031e-13, + 3.33434e+01, 4.21106e-04, 5.32274e-09, 6.73503e-14, + 1.77894e+01, 2.24668e-04, 2.83978e-09, 3.59327e-14, + 9.36317e+00, 1.18251e-04, 1.49468e-09, 1.89126e-14 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpSiM [itab0] = P200_kpSiM [itab]; + my_rates->SN0_kpFeM [itab0] = P200_kpFeM [itab]; + my_rates->SN0_kpMg2SiO4 [itab0] = P200_kpMg2SiO4 [itab]; + my_rates->SN0_kpAC [itab0] = P200_kpAC [itab]; + my_rates->SN0_kpSiO2D [itab0] = P200_kpSiO2D [itab]; + my_rates->SN0_kpMgO [itab0] = P200_kpMgO [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} + +int calc_rates_dust_Y19(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +{ + + int NTd, Nmom; + int iTd, imom, itab0, itab; + + my_rates->SN0_XC [iSN] = 2.50000e-01; + my_rates->SN0_XO [iSN] = 2.93867e-01; + my_rates->SN0_XMg[iSN] = 6.00000e-02; + my_rates->SN0_XAl[iSN] = 2.85361e-03; + my_rates->SN0_XSi[iSN] = 7.00000e-02; + my_rates->SN0_XS [iSN] = 1.58191e-02; + my_rates->SN0_XFe[iSN] = 6.64078e-02; + + my_rates->SN0_fC [iSN] = 0.00000e+00; + my_rates->SN0_fO [iSN] = 1.73867e-01; + my_rates->SN0_fMg[iSN] = 0.00000e+00; + my_rates->SN0_fAl[iSN] = 2.85361e-03; + my_rates->SN0_fSi[iSN] = 0.00000e+00; + my_rates->SN0_fS [iSN] = 1.58191e-02; + my_rates->SN0_fFe[iSN] = 6.64078e-02; + + my_rates->SN0_fMgSiO3 [iSN] = 2.50000e-01; + my_rates->SN0_fAC [iSN] = 2.50000e-01; + + itab0 = 3 * iSN; + my_rates->SN0_r0MgSiO3 [itab0 + 0] = 1.00000e-05; + my_rates->SN0_r0AC [itab0 + 0] = 1.00000e-05; + + my_rates->SN0_r0MgSiO3 [itab0 + 1] = 1.00000e-10; + my_rates->SN0_r0AC [itab0 + 1] = 1.00000e-10; + + my_rates->SN0_r0MgSiO3 [itab0 + 2] = 1.00000e-15; + my_rates->SN0_r0AC [itab0 + 2] = 1.00000e-15; + + NTd = 35; + Nmom = 4; + + double Y19_kpMgSiO3[] = + { 2.19890e-02, 2.19890e-07, 2.19890e-12, 2.19890e-17, + 3.90612e-02, 3.90612e-07, 3.90612e-12, 3.90612e-17, + 6.05539e-02, 6.05539e-07, 6.05539e-12, 6.05539e-17, + 8.76116e-02, 8.76116e-07, 8.76116e-12, 8.76116e-17, + 1.43288e-01, 1.43288e-06, 1.43288e-11, 1.43288e-16, + 2.19266e-01, 2.19266e-06, 2.19266e-11, 2.19266e-16, + 3.36256e-01, 3.36256e-06, 3.36256e-11, 3.36256e-16, + 5.14336e-01, 5.14336e-06, 5.14336e-11, 5.14336e-16, + 7.97216e-01, 7.97216e-06, 7.97216e-11, 7.97216e-16, + 1.25414e+00, 1.25414e-05, 1.25414e-10, 1.25414e-15, + 2.03450e+00, 2.03450e-05, 2.03450e-10, 2.03450e-15, + 3.34654e+00, 3.34654e-05, 3.34654e-10, 3.34654e-15, + 5.45913e+00, 5.45913e-05, 5.45913e-10, 5.45913e-15, + 8.82166e+00, 8.82166e-05, 8.82166e-10, 8.82166e-15, + 1.41836e+01, 1.41836e-04, 1.41836e-09, 1.41836e-14, + 2.28449e+01, 2.28449e-04, 2.28449e-09, 2.28449e-14, + 3.71258e+01, 3.71258e-04, 3.71258e-09, 3.71258e-14, + 6.14485e+01, 6.14485e-04, 6.14485e-09, 6.14485e-14, + 1.03898e+02, 1.03898e-03, 1.03898e-08, 1.03898e-13, + 1.75627e+02, 1.75627e-03, 1.75627e-08, 1.75627e-13, + 2.82290e+02, 2.82290e-03, 2.82290e-08, 2.82290e-13, + 4.14908e+02, 4.14908e-03, 4.14908e-08, 4.14908e-13, + 5.60606e+02, 5.60606e-03, 5.60606e-08, 5.60606e-13, + 7.12020e+02, 7.12020e-03, 7.12020e-08, 7.12020e-13, + 8.42130e+02, 8.42130e-03, 8.42130e-08, 8.42130e-13, + 8.96812e+02, 8.96812e-03, 8.96812e-08, 8.96812e-13, + 8.41845e+02, 8.41845e-03, 8.41845e-08, 8.41845e-13, + 6.97883e+02, 6.97883e-03, 6.97883e-08, 6.97883e-13, + 5.19082e+02, 5.19082e-03, 5.19082e-08, 5.19082e-13, + 3.53464e+02, 3.53464e-03, 3.53464e-08, 3.53464e-13, + 2.24610e+02, 2.24610e-03, 2.24610e-08, 2.24610e-13, + 1.35389e+02, 1.35389e-03, 1.35389e-08, 1.35389e-13, + 7.84898e+01, 7.84898e-04, 7.84898e-09, 7.84898e-14, + 4.43113e+01, 4.43113e-04, 4.43113e-09, 4.43113e-14, + 2.49396e+01, 2.49396e-04, 2.49396e-09, 2.49396e-14 }; + + double Y19_kpAC[] = + { 6.76020e-02, 6.76020e-07, 6.76020e-12, 6.76020e-17, + 1.20181e-01, 1.20181e-06, 1.20181e-11, 1.20181e-16, + 1.86375e-01, 1.86375e-06, 1.86375e-11, 1.86375e-16, + 2.69708e-01, 2.69708e-06, 2.69708e-11, 2.69708e-16, + 4.44368e-01, 4.44368e-06, 4.44368e-11, 4.44368e-16, + 6.87406e-01, 6.87406e-06, 6.87406e-11, 6.87406e-16, + 1.07797e+00, 1.07797e-05, 1.07797e-10, 1.07797e-15, + 1.71241e+00, 1.71241e-05, 1.71241e-10, 1.71241e-15, + 2.74163e+00, 2.74163e-05, 2.74163e-10, 2.74163e-15, + 4.35812e+00, 4.35812e-05, 4.35812e-10, 4.35812e-15, + 6.98720e+00, 6.98720e-05, 6.98720e-10, 6.98720e-15, + 1.13206e+01, 1.13206e-04, 1.13206e-09, 1.13206e-14, + 1.85159e+01, 1.85159e-04, 1.85159e-09, 1.85159e-14, + 3.09414e+01, 3.09414e-04, 3.09414e-09, 3.09414e-14, + 5.34575e+01, 5.34575e-04, 5.34575e-09, 5.34575e-14, + 9.60912e+01, 9.60912e-04, 9.60912e-09, 9.60912e-14, + 1.76000e+02, 1.76000e-03, 1.76000e-08, 1.76000e-13, + 3.10598e+02, 3.10598e-03, 3.10598e-08, 3.10598e-13, + 4.95502e+02, 4.95502e-03, 4.95502e-08, 4.95502e-13, + 6.87389e+02, 6.87389e-03, 6.87389e-08, 6.87389e-13, + 8.21760e+02, 8.21760e-03, 8.21760e-08, 8.21760e-13, + 8.55209e+02, 8.55209e-03, 8.55209e-08, 8.55209e-13, + 7.90315e+02, 7.90315e-03, 7.90315e-08, 7.90315e-13, + 6.63814e+02, 6.63814e-03, 6.63814e-08, 6.63814e-13, + 5.19410e+02, 5.19410e-03, 5.19410e-08, 5.19410e-13, + 3.88956e+02, 3.88956e-03, 3.88956e-08, 3.88956e-13, + 2.88141e+02, 2.88141e-03, 2.88141e-08, 2.88141e-13, + 2.20698e+02, 2.20698e-03, 2.20698e-08, 2.20698e-13, + 1.84716e+02, 1.84716e-03, 1.84716e-08, 1.84716e-13, + 1.78316e+02, 1.78316e-03, 1.78316e-08, 1.78316e-13, + 2.05010e+02, 2.05010e-03, 2.05010e-08, 2.05010e-13, + 2.82760e+02, 2.82760e-03, 2.82760e-08, 2.82760e-13, + 4.70437e+02, 4.70437e-03, 4.70437e-08, 4.70437e-13, + 9.49808e+02, 9.49808e-03, 9.49808e-08, 9.49808e-13, + 2.18634e+03, 2.18634e-02, 2.18634e-07, 2.18634e-12 }; + + + itab0 = Nmom * NTd * iSN; + itab = 0; + for(imom = 0; imom < Nmom; imom++) { + for(iTd = 0; iTd < NTd; iTd++) { + my_rates->SN0_kpMgSiO3 [itab0] = Y19_kpMgSiO3 [itab]; + my_rates->SN0_kpAC [itab0] = Y19_kpAC [itab]; + itab0++; + itab ++; + } + } + + return SUCCESS; +} diff --git a/src/clib/calc_rates_metal.c b/src/clib/initialize_metal_chemistry_rates.c similarity index 99% rename from src/clib/calc_rates_metal.c rename to src/clib/initialize_metal_chemistry_rates.c index b98ff7a0..61ba3a7e 100644 --- a/src/clib/calc_rates_metal.c +++ b/src/clib/initialize_metal_chemistry_rates.c @@ -29,9 +29,9 @@ int calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_r int allocate_rates_metal(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); -int calc_rates_metal(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units) +int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units) { //-------125: HDII + HI -> HII + HDI diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 15da90ea..29a479c3 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -89,12 +89,12 @@ #include "grackle_chemistry_data.h" #include "phys_constants.h" -int calc_rates_metal(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units); -int calc_rates_dust(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates, - code_units *my_units); +int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); +int initialize_dust_yields(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates, + code_units *my_units); //Define the type of a scalar rate function. typedef double (*scalar_rate_function)(double, chemistry_data*); @@ -550,12 +550,12 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra } /* Metal chemistry rates */ - if (calc_rates_metal(my_chemistry, my_rates, my_units) == FAIL) { + if (initialize_metal_chemistry_rates(my_chemistry, my_rates, my_units) == FAIL) { fprintf(stderr, "Error in calc_rates_metal.\n"); return FAIL; } /* Dust rates */ - if (calc_rates_dust(my_chemistry, my_rates, my_units) == FAIL) { + if (initialize_dust_yields(my_chemistry, my_rates, my_units) == FAIL) { fprintf(stderr, "Error in calc_rates_dust.\n"); return FAIL; } From bbcb4de0eac8586523d35ee532b54187c970e79f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 23 Aug 2024 13:17:28 +0100 Subject: [PATCH 074/151] Remove unused variables and includes. --- src/clib/initialize_dust_yields.c | 179 +++++------------------------- 1 file changed, 29 insertions(+), 150 deletions(-) diff --git a/src/clib/initialize_dust_yields.c b/src/clib/initialize_dust_yields.c index 5044c932..23d4eee1 100644 --- a/src/clib/initialize_dust_yields.c +++ b/src/clib/initialize_dust_yields.c @@ -1,21 +1,30 @@ #include -#include #include -#include #include #include "grackle_macros.h" -#include "grackle_types.h" #include "grackle_chemistry_data.h" -#include "phys_constants.h" -#ifdef _OPENMP -#include -#endif + +int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_C13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_C20(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_C25(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_C30(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_F13(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_F15(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_F50(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_F80(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_P170(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_P200(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int calc_rates_dust_Y19(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates); int initialize_dust_yields(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units) { + if (my_chemistry->metal_chemistry == 0) + return SUCCESS; + //-------kdMgSiO3 : Mg + SiO + 2H2O -> MgSiO3 + 2H2I //-------kdAC : C -> AC @@ -32,139 +41,9 @@ int initialize_dust_yields(chemistry_data *my_chemistry, //-------kdvolorg : CO + 2H2I -> volorg (CH3OH) //-------kdH2Oice : H2O -> H2Oice - - double co_length_units, co_density_units; - if (my_units->comoving_coordinates == TRUE) { - co_length_units = my_units->length_units; - co_density_units = my_units->density_units; - } - else { - co_length_units = my_units->length_units * - my_units->a_value * my_units->a_units; - co_density_units = my_units->density_units / - POW(my_units->a_value * my_units->a_units, 3); - } - - int ispecies = my_chemistry->primordial_chemistry; - int igammah = my_chemistry->photoelectric_heating; - int idust = my_chemistry->h2_on_dust; - int idustall = my_chemistry->dust_chemistry; - int nratec = my_chemistry->NumberOfTemperatureBins; - double aye = my_units->a_value; - double temstart = my_chemistry->TemperatureStart; - double temend = my_chemistry->TemperatureEnd; - int casebrates = my_chemistry->CaseBRecombination; - int threebody = my_chemistry->three_body_rate; - double uxyz = co_length_units; - double uaye = my_units->a_units; - double urho = co_density_units; - double utim = my_units->time_units; - - int i,j,idt; - double logttt, ttt, tev, logtev, - xx, dum, tbase1, xbase1, kunit, coolunit, - dbase1, dlogtem, kunit_3bdy, cierate, - grain_coef, fgr, d_ttt, d_logttt, d_dlogtem, - ttt2, ttt300, d_ttt2, tk9, lambdaHI, lambdaHeII, - lambdaHeIII, grbeta; - double tm, HDLR, HDLV, lt, t3, lt3; - int anydust; -// -// Set flag for dust-related options -// - anydust = (idust > 0) || (idustall > 0); -// -// -// Get conversion units -// -// t/x/dbase1 is the number (z dependant) that converts from the -// dimensionless code units to physical units. Also, in the -// code aye = 1 at z=zinit, so to convert the usual a (=1 at z=0) -// to a~ (written in the code as aye), we use a = a~*[a] -// - tbase1 = utim; - xbase1 = uxyz/(aye*uaye); // uxyz is [x]*a - dbase1 = urho*pow(aye*uaye, 3);// urho is [dens]/a^3 -// -// 1) Set the dimensions of the (non-radiative) rate coefficients. -// Note that we have included the units that convert density to -// number density, so the rate equations should look like -// (in dimensionless units, hence the primes): -// -// d(d0~)/dt~ = k~ * d1~ * d2~ / a~^3 -// -// where k~ is the dimenionless rate coefficients and d0-2~ are three -// dimensionless densities (i.e. d = [dens]*d~) and a~ is the -// dimensionless expansion coefficient (see above). -// -// rate eqn : delta(n0) = k * n1 * n2 * dt / a^3 -// rate eqn units : [dens]/mh = k * [dens]/mh * [dens]/mh * [time] / [a]^3 -// rate eqn dimless: delta(n0~) = k~ * n1~ * n2~ * dt~ / a~^3 -// so: k = [k] * k~ where [k] = ( [a]^3 * mh ) / ( [dens] * [time] ) (~) -// reminder: the number densities here are normalized with [dens] which -// is not a constant (it has a factor a^3), so the number -// densities must be converted from comoving to proper. -// - kunit = (pow(uaye, 3) * mh) / (dbase1 * tbase1); - kunit_3bdy = kunit * (pow(uaye, 3) * mh) / dbase1; -// -// 2) Set the dimension of the cooling coefficients (including constants) -// (this equation has a rho because e is the specifi//energy, not -// energy/unit volume). -// delta(e) = L * n1 * n2 * dt / dens / a^3 -// [e] = L * [dens]/mh * [dens]/mh * [time] / [dens] / [a]^3 -// delta(e~) = L~ * n1~ * n2~ * dt~ / dens~ / a~^3 [~] -// so L = [L] * L~ where [L] = [e] * mh**2 * [a]^3 / ([dens] * [time]) [~] -// but [e] = ([a]*[x])**2 / [time]**2 and ([a] = 1 / (1 + zri) ) -// [L] = ([a]**5 * [x]**2 * mh**2) / ([dens] * [time]**3) -// - coolunit = (pow(uaye, 5) * pow(xbase1, 2) * pow(mh, 2)) / (pow(tbase1, 3) * dbase1); -// -// Note: some of the coffiecients have only one power of n. These -// do not have the /a^3 factor, also they have units -// [L1] = ([a]**2 * [x]**2 * mh) / [time]**3 -// = [L] * [dens] * [a]**3 / mh -// This is done through the dom variable in cool.src -// (some have three powers of n and they are different by the -// reciprocal of the above factor multiplying [L]). -// -// 3) the units for the radiative rate coefficients is just 1/[time] -// -// 4) Energy transfer from gas to dust grains, following equation 2.15 -// of Hollenbach & McKee (1989). -// Normalize to the HM89 dust to gas ratio. - fgr = 0.009387; - grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; -// -// Compute log spacing in temperature -// - ttt = temstart; - logttt = log(ttt); - dlogtem= (log(temend) - log(temstart))/(double)(nratec-1); -// -// Compute log spacing in dust temperature -// -// d_ttt = dtemstart; -// d_logttt = log(d_ttt); -// d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); - - my_rates->gr_N = calloc(2, sizeof(int)); - - if (ispecies == 0) - return SUCCESS; - -// printf("%13.5e %13.5e %13.5e\n" -// , tbase1 -// , xbase1 -// , dbase1 -// ); -// -// Initialize constants to tiny -// int ifunc; int NSN, NTd, Nfd, Nmom; - double Td0, fd0; - double dTd; + double Td0, dTd; int iSN, iTd, imom, itab; NSN = 12; @@ -316,18 +195,18 @@ int initialize_dust_yields(chemistry_data *my_chemistry, } } - ifunc = calc_rates_dust_loc ( 0, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C13 ( 1, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C20 ( 2, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C25 ( 3, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_C30 ( 4, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F13 ( 5, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F15 ( 6, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F50 ( 7, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_F80 ( 8, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_P170( 9, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_P200(10, my_chemistry, my_rates, kunit, coolunit); - ifunc = calc_rates_dust_Y19 (11, my_chemistry, my_rates, kunit, coolunit); + ifunc = calc_rates_dust_loc ( 0, my_chemistry, my_rates); + ifunc = calc_rates_dust_C13 ( 1, my_chemistry, my_rates); + ifunc = calc_rates_dust_C20 ( 2, my_chemistry, my_rates); + ifunc = calc_rates_dust_C25 ( 3, my_chemistry, my_rates); + ifunc = calc_rates_dust_C30 ( 4, my_chemistry, my_rates); + ifunc = calc_rates_dust_F13 ( 5, my_chemistry, my_rates); + ifunc = calc_rates_dust_F15 ( 6, my_chemistry, my_rates); + ifunc = calc_rates_dust_F50 ( 7, my_chemistry, my_rates); + ifunc = calc_rates_dust_F80 ( 8, my_chemistry, my_rates); + ifunc = calc_rates_dust_P170( 9, my_chemistry, my_rates); + ifunc = calc_rates_dust_P200(10, my_chemistry, my_rates); + ifunc = calc_rates_dust_Y19 (11, my_chemistry, my_rates); return SUCCESS; } From a1f58a206fd1e2687e29b2cbb958d01544888d4b Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 23 Aug 2024 13:33:50 +0100 Subject: [PATCH 075/151] Add function to free dust yield data. --- src/clib/initialize_chemistry_data.c | 7 +++ src/clib/initialize_dust_yields.c | 69 ++++++++++++++++++++++++++++ 2 files changed, 76 insertions(+) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 3a6c40d0..1b02c208 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -50,6 +50,8 @@ int initialize_UVbackground_data(chemistry_data *my_chemistry, int local_free_chemistry_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int local_free_dust_yields(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); + int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, double co_length_units, double co_density_units); @@ -533,5 +535,10 @@ int local_free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->UVbackground_table.crsHeI); } + if (local_free_dust_yields(my_chemistry, my_rates) == FAIL) { + fprintf(stderr, "Error in local_free_dust_yields.\n"); + return FAIL; + } + return GR_SUCCESS; } diff --git a/src/clib/initialize_dust_yields.c b/src/clib/initialize_dust_yields.c index 23d4eee1..be413211 100644 --- a/src/clib/initialize_dust_yields.c +++ b/src/clib/initialize_dust_yields.c @@ -211,6 +211,75 @@ int initialize_dust_yields(chemistry_data *my_chemistry, return SUCCESS; } +int local_free_dust_yields(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates) { + + if (my_chemistry->metal_chemistry == 0) + return SUCCESS; + + GRACKLE_FREE(my_rates->SN0_XC); + GRACKLE_FREE(my_rates->SN0_XO); + GRACKLE_FREE(my_rates->SN0_XMg); + GRACKLE_FREE(my_rates->SN0_XAl); + GRACKLE_FREE(my_rates->SN0_XSi); + GRACKLE_FREE(my_rates->SN0_XS); + GRACKLE_FREE(my_rates->SN0_XFe); + + GRACKLE_FREE(my_rates->SN0_fC); + GRACKLE_FREE(my_rates->SN0_fO); + GRACKLE_FREE(my_rates->SN0_fMg); + GRACKLE_FREE(my_rates->SN0_fAl); + GRACKLE_FREE(my_rates->SN0_fSi); + GRACKLE_FREE(my_rates->SN0_fS); + GRACKLE_FREE(my_rates->SN0_fFe); + + GRACKLE_FREE(my_rates->SN0_fSiM); + GRACKLE_FREE(my_rates->SN0_fFeM); + GRACKLE_FREE(my_rates->SN0_fMg2SiO4); + GRACKLE_FREE(my_rates->SN0_fMgSiO3); + GRACKLE_FREE(my_rates->SN0_fFe3O4); + GRACKLE_FREE(my_rates->SN0_fAC); + GRACKLE_FREE(my_rates->SN0_fSiO2D); + GRACKLE_FREE(my_rates->SN0_fMgO); + GRACKLE_FREE(my_rates->SN0_fFeS); + GRACKLE_FREE(my_rates->SN0_fAl2O3); + GRACKLE_FREE(my_rates->SN0_freforg); + GRACKLE_FREE(my_rates->SN0_fvolorg); + GRACKLE_FREE(my_rates->SN0_fH2Oice); + + GRACKLE_FREE(my_rates->SN0_r0SiM); + GRACKLE_FREE(my_rates->SN0_r0FeM); + GRACKLE_FREE(my_rates->SN0_r0Mg2SiO4); + GRACKLE_FREE(my_rates->SN0_r0MgSiO3); + GRACKLE_FREE(my_rates->SN0_r0Fe3O4); + GRACKLE_FREE(my_rates->SN0_r0AC); + GRACKLE_FREE(my_rates->SN0_r0SiO2D); + GRACKLE_FREE(my_rates->SN0_r0MgO); + GRACKLE_FREE(my_rates->SN0_r0FeS); + GRACKLE_FREE(my_rates->SN0_r0Al2O3); + GRACKLE_FREE(my_rates->SN0_r0reforg); + GRACKLE_FREE(my_rates->SN0_r0volorg); + GRACKLE_FREE(my_rates->SN0_r0H2Oice); + + GRACKLE_FREE(my_rates->gr_Td); + + GRACKLE_FREE(my_rates->SN0_kpSiM); + GRACKLE_FREE(my_rates->SN0_kpFeM); + GRACKLE_FREE(my_rates->SN0_kpMg2SiO4); + GRACKLE_FREE(my_rates->SN0_kpMgSiO3); + GRACKLE_FREE(my_rates->SN0_kpFe3O4); + GRACKLE_FREE(my_rates->SN0_kpAC); + GRACKLE_FREE(my_rates->SN0_kpSiO2D); + GRACKLE_FREE(my_rates->SN0_kpMgO); + GRACKLE_FREE(my_rates->SN0_kpFeS); + GRACKLE_FREE(my_rates->SN0_kpAl2O3); + GRACKLE_FREE(my_rates->SN0_kpreforg); + GRACKLE_FREE(my_rates->SN0_kpvolorg); + GRACKLE_FREE(my_rates->SN0_kpH2Oice); + + return SUCCESS; +} + int calc_rates_dust_loc(int iSN, chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { From 1c035a093257a513fabe4a1b89dfd9909d8db635 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Sun, 25 Aug 2024 15:56:27 +0100 Subject: [PATCH 076/151] Remove unused variables and fix error messages for metal chemistry rates. --- src/clib/initialize_metal_chemistry_rates.c | 35 +++++---------------- src/clib/initialize_rates.c | 4 +-- 2 files changed, 10 insertions(+), 29 deletions(-) diff --git a/src/clib/initialize_metal_chemistry_rates.c b/src/clib/initialize_metal_chemistry_rates.c index 61ba3a7e..5f169fa1 100644 --- a/src/clib/initialize_metal_chemistry_rates.c +++ b/src/clib/initialize_metal_chemistry_rates.c @@ -7,16 +7,10 @@ #include "grackle_types.h" #include "grackle_chemistry_data.h" #include "phys_constants.h" -#ifdef _OPENMP -#include -#endif #define tiny 1.0e-20 -#define huge 1.0e+20 #define tevk 1.1605e+4 -extern int grackle_verbose; - int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); int calc_coolrate_HD (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); @@ -34,6 +28,9 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, code_units *my_units) { + if (my_chemistry->primordial_chemistry == 0) + return SUCCESS; + //-------125: HDII + HI -> HII + HDI //-------129: DI + HII -> HDII + p //-------130: DII + HI -> HDII + p @@ -106,34 +103,21 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, POW(my_units->a_value * my_units->a_units, 3); } - int ispecies = my_chemistry->primordial_chemistry; - int igammah = my_chemistry->photoelectric_heating; - int idust = my_chemistry->h2_on_dust; - int idustall = my_chemistry->dust_chemistry; int nratec = my_chemistry->NumberOfTemperatureBins; double aye = my_units->a_value; double temstart = my_chemistry->TemperatureStart; double temend = my_chemistry->TemperatureEnd; - int casebrates = my_chemistry->CaseBRecombination; - int threebody = my_chemistry->three_body_rate; double uxyz = co_length_units; double uaye = my_units->a_units; double urho = co_density_units; double utim = my_units->time_units; - int i,j,idt; + int i; double logttt, ttt, tev, logtev, - xx, dum, tbase1, xbase1, kunit, coolunit, - dbase1, dlogtem, kunit_3bdy, cierate, - grain_coef, fgr, d_ttt, d_logttt, d_dlogtem, - ttt2, ttt300, d_ttt2, tk9, lambdaHI, lambdaHeII, - lambdaHeIII, grbeta; - double tm, HDLR, HDLV, lt, t3, lt3; - int anydust; -// -// Set flag for dust-related options -// - anydust = (idust > 0) || (idustall > 0); + tbase1, xbase1, kunit, coolunit, + dbase1, dlogtem, kunit_3bdy, cierate, + grain_coef, fgr, d_ttt, d_dlogtem, + ttt2, ttt300, tk9; // // // Get conversion units @@ -222,9 +206,6 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, int ifunc; ifunc = calc_opacity_prim(my_chemistry, my_rates); - if (ispecies == 0) - return SUCCESS; - // Allocate rates allocate_rates_metal(my_chemistry, my_rates); // diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 29a479c3..a2969367 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -551,12 +551,12 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra /* Metal chemistry rates */ if (initialize_metal_chemistry_rates(my_chemistry, my_rates, my_units) == FAIL) { - fprintf(stderr, "Error in calc_rates_metal.\n"); + fprintf(stderr, "Error in initialize_metal_chemistry_rates.\n"); return FAIL; } /* Dust rates */ if (initialize_dust_yields(my_chemistry, my_rates, my_units) == FAIL) { - fprintf(stderr, "Error in calc_rates_dust.\n"); + fprintf(stderr, "Error in initialize_dust_yields.\n"); return FAIL; } From abdca6e05f5b9588e5df25691860389b81b3acf2 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Sun, 25 Aug 2024 16:23:19 +0100 Subject: [PATCH 077/151] Move Chiaki primordial rates to initialize_rates. --- src/clib/initialize_metal_chemistry_rates.c | 24 +++++---------------- src/clib/initialize_rates.c | 7 ++++++ src/include/grackle_rate_functions.h | 11 ++++++++++ 3 files changed, 23 insertions(+), 19 deletions(-) diff --git a/src/clib/initialize_metal_chemistry_rates.c b/src/clib/initialize_metal_chemistry_rates.c index 5f169fa1..9314d595 100644 --- a/src/clib/initialize_metal_chemistry_rates.c +++ b/src/clib/initialize_metal_chemistry_rates.c @@ -1,25 +1,16 @@ #include #include #include -#include #include #include "grackle_macros.h" #include "grackle_types.h" #include "grackle_chemistry_data.h" #include "phys_constants.h" +#include "grackle_rate_functions.h" #define tiny 1.0e-20 #define tevk 1.1605e+4 -int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_HD (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); int allocate_rates_metal(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); @@ -28,7 +19,7 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, code_units *my_units) { - if (my_chemistry->primordial_chemistry == 0) + if (my_chemistry->metal_chemistry == 0) return SUCCESS; //-------125: HDII + HI -> HII + HDI @@ -204,7 +195,6 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, my_rates->alphap_N = calloc(2, sizeof(int)); // yes, this should be 2 int ifunc; - ifunc = calc_opacity_prim(my_chemistry, my_rates); // Allocate rates allocate_rates_metal(my_chemistry, my_rates); @@ -435,8 +425,6 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, my_rates->kz54[i] = fmax(my_rates->kz54[i], tiny) / kunit; } - ifunc = calc_coolrate_H2 (my_chemistry, my_rates, coolunit); - ifunc = calc_coolrate_HD (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_CI (my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_CII(my_chemistry, my_rates, coolunit); ifunc = calc_coolrate_OI (my_chemistry, my_rates, coolunit); @@ -448,7 +436,7 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, } -int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void calc_coolrate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 16, NT = 11, NH = 21; double D0 =20.0, T0 = 1.6, H0 = -10.0; @@ -655,12 +643,10 @@ int calc_coolrate_H2 (chemistry_data *my_chemistry, chemistry_data_storage *my_r for(itab = 0; itab < ND * NT * NH; itab++) { my_rates->LH2_L[itab] = L[itab] + log_coolunit; } - - return SUCCESS; } -int calc_coolrate_HD (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void calc_coolrate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 16, NT = 11 , NH = 21; double D0 =16.0, T0 = 1.6, H0 =-12.0; @@ -2007,7 +1993,7 @@ int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_r } -int calc_opacity_prim (chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +void calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int ND = 15, NT = 29; double D0 =-16.0, T0 = 1.8; diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index a2969367..9f54741b 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -490,6 +490,13 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra //from Glover (2015, MNRAS, 451, 2082) add_reaction_rate(&my_rates->H2LTE, H2LTE_rate, coolingUnits, my_chemistry); + // Chiaki & Wise 2019 rates + // Note: these are still defined in initialize_metal_chemistry_rates.c. + // They should be moved someday. + calc_coolrate_H2(my_chemistry, my_rates, coolingUnits); + calc_coolrate_HD(my_chemistry, my_rates, coolingUnits); + calc_opacity_prim(my_chemistry, my_rates); + //* f) HD cooling. //HD cooling function has units of ergs cm^3 / s diff --git a/src/include/grackle_rate_functions.h b/src/include/grackle_rate_functions.h index 23a63179..c7f0832a 100644 --- a/src/include/grackle_rate_functions.h +++ b/src/include/grackle_rate_functions.h @@ -98,6 +98,17 @@ double gammah_rate(double units, chemistry_data *my_chemistry); double gamma_isrf_rate(double units, chemistry_data *my_chemistry); double gamma_isrf2_rate(double units, chemistry_data *my_chemistry); +void calc_coolrate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void calc_coolrate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); + +int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); + #ifdef __cplusplus } /* extern "C" */ #endif /* __cplusplus */ From 59c9e736445f6f204f3f7304094bb35b960c09e0 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 26 Aug 2024 09:45:10 +0200 Subject: [PATCH 078/151] Merging data file repo with main. --- grackle_data_files | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/grackle_data_files b/grackle_data_files index 9a63dbef..7499abbc 160000 --- a/grackle_data_files +++ b/grackle_data_files @@ -1 +1 @@ -Subproject commit 9a63dbefeb1410483df0071eefcbff666f40816d +Subproject commit 7499abbc6c7e4b9d629d55d9f21b1c8166529b75 From 5dbb21fefcd3dfb256e5fd886f41507da06dc497 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 26 Aug 2024 10:17:07 +0200 Subject: [PATCH 079/151] Refactor metal cooling rates initializer and add associated cleanup function. --- src/clib/initialize_chemistry_data.c | 23 ++- src/clib/initialize_dust_yields.c | 3 +- src/clib/initialize_metal_chemistry_rates.c | 170 +++++++++++++++----- src/clib/initialize_rates.c | 6 +- src/include/grackle_rate_functions.h | 20 +-- 5 files changed, 163 insertions(+), 59 deletions(-) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 1b02c208..d6bc2c67 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -50,6 +50,7 @@ int initialize_UVbackground_data(chemistry_data *my_chemistry, int local_free_chemistry_data(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); +int local_free_metal_chemistry_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); int local_free_dust_yields(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, code_units *my_units, @@ -465,6 +466,21 @@ int local_free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->gas_grain); GRACKLE_FREE(my_rates->gas_grain2); + GRACKLE_FREE(my_rates->LH2_N); + GRACKLE_FREE(my_rates->LH2_D); + GRACKLE_FREE(my_rates->LH2_T); + GRACKLE_FREE(my_rates->LH2_H); + GRACKLE_FREE(my_rates->LH2_L); + GRACKLE_FREE(my_rates->LHD_N); + GRACKLE_FREE(my_rates->LHD_D); + GRACKLE_FREE(my_rates->LHD_T); + GRACKLE_FREE(my_rates->LHD_H); + GRACKLE_FREE(my_rates->LHD_L); + GRACKLE_FREE(my_rates->alphap_N); + GRACKLE_FREE(my_rates->alphap_D); + GRACKLE_FREE(my_rates->alphap_T); + GRACKLE_FREE(my_rates->alphap_Data); + GRACKLE_FREE(my_rates->k1); GRACKLE_FREE(my_rates->k2); GRACKLE_FREE(my_rates->k3); @@ -507,8 +523,6 @@ int local_free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->grain_growth_rate); } - - _free_cloudy_data(&my_rates->cloudy_primordial, my_chemistry, /* primordial */ 1); _free_cloudy_data(&my_rates->cloudy_metal, my_chemistry, /* primordial */ 0); @@ -535,6 +549,11 @@ int local_free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->UVbackground_table.crsHeI); } + if (local_free_metal_chemistry_rates(my_chemistry, my_rates) == FAIL) { + fprintf(stderr, "Error in local_free_metal_chemistry_rates.\n"); + return FAIL; + } + if (local_free_dust_yields(my_chemistry, my_rates) == FAIL) { fprintf(stderr, "Error in local_free_dust_yields.\n"); return FAIL; diff --git a/src/clib/initialize_dust_yields.c b/src/clib/initialize_dust_yields.c index be413211..9c0ce427 100644 --- a/src/clib/initialize_dust_yields.c +++ b/src/clib/initialize_dust_yields.c @@ -212,7 +212,8 @@ int initialize_dust_yields(chemistry_data *my_chemistry, } int local_free_dust_yields(chemistry_data *my_chemistry, - chemistry_data_storage *my_rates) { + chemistry_data_storage *my_rates) +{ if (my_chemistry->metal_chemistry == 0) return SUCCESS; diff --git a/src/clib/initialize_metal_chemistry_rates.c b/src/clib/initialize_metal_chemistry_rates.c index 9314d595..88883f0f 100644 --- a/src/clib/initialize_metal_chemistry_rates.c +++ b/src/clib/initialize_metal_chemistry_rates.c @@ -177,24 +177,6 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, ttt = temstart; logttt = log(ttt); dlogtem= (log(temend) - log(temstart))/(double)(nratec-1); -// -// Compute log spacing in dust temperature -// -// d_ttt = dtemstart; -// d_logttt = log(d_ttt); -// d_dlogtem = (log(dtemend) - log(dtemstart))/(double)(ndratec-1); - - my_rates->LH2_N = calloc(3, sizeof(int)); - my_rates->LHD_N = calloc(3, sizeof(int)); - my_rates->LCI_N = calloc(3, sizeof(int)); - my_rates->LCII_N = calloc(3, sizeof(int)); - my_rates->LOI_N = calloc(3, sizeof(int)); - my_rates->LCO_N = calloc(3, sizeof(int)); - my_rates->LOH_N = calloc(3, sizeof(int)); - my_rates->LH2O_N = calloc(3, sizeof(int)); - my_rates->alphap_N = calloc(2, sizeof(int)); // yes, this should be 2 - - int ifunc; // Allocate rates allocate_rates_metal(my_chemistry, my_rates); @@ -425,18 +407,119 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, my_rates->kz54[i] = fmax(my_rates->kz54[i], tiny) / kunit; } - ifunc = calc_coolrate_CI (my_chemistry, my_rates, coolunit); - ifunc = calc_coolrate_CII(my_chemistry, my_rates, coolunit); - ifunc = calc_coolrate_OI (my_chemistry, my_rates, coolunit); - ifunc = calc_coolrate_CO (my_chemistry, my_rates, coolunit); - ifunc = calc_coolrate_OH (my_chemistry, my_rates, coolunit); - ifunc = calc_coolrate_H2O(my_chemistry, my_rates, coolunit); + initialize_cooling_rate_CI (my_chemistry, my_rates, coolunit); + initialize_cooling_rate_CII(my_chemistry, my_rates, coolunit); + initialize_cooling_rate_OI (my_chemistry, my_rates, coolunit); + initialize_cooling_rate_CO (my_chemistry, my_rates, coolunit); + initialize_cooling_rate_OH (my_chemistry, my_rates, coolunit); + initialize_cooling_rate_H2O(my_chemistry, my_rates, coolunit); return SUCCESS; } +int local_free_metal_chemistry_rates(chemistry_data *my_chemistry, + chemistry_data_storage *my_rates) +{ + + if (my_chemistry->metal_chemistry == 0) + return SUCCESS; + + GRACKLE_FREE(my_rates->LCI_N); + GRACKLE_FREE(my_rates->LCII_N); + GRACKLE_FREE(my_rates->LOI_N); + GRACKLE_FREE(my_rates->LCO_N); + GRACKLE_FREE(my_rates->LOH_N); + GRACKLE_FREE(my_rates->LH2O_N); + + GRACKLE_FREE(my_rates->LCI_D); + GRACKLE_FREE(my_rates->LCI_T); + GRACKLE_FREE(my_rates->LCI_H); + GRACKLE_FREE(my_rates->LCI_L); + GRACKLE_FREE(my_rates->LCII_D); + GRACKLE_FREE(my_rates->LCII_T); + GRACKLE_FREE(my_rates->LCII_H); + GRACKLE_FREE(my_rates->LCII_L); + GRACKLE_FREE(my_rates->LOI_D); + GRACKLE_FREE(my_rates->LOI_T); + GRACKLE_FREE(my_rates->LOI_H); + GRACKLE_FREE(my_rates->LOI_L); + GRACKLE_FREE(my_rates->LCO_D); + GRACKLE_FREE(my_rates->LCO_T); + GRACKLE_FREE(my_rates->LCO_H); + GRACKLE_FREE(my_rates->LCO_L); + GRACKLE_FREE(my_rates->LOH_D); + GRACKLE_FREE(my_rates->LOH_T); + GRACKLE_FREE(my_rates->LOH_H); + GRACKLE_FREE(my_rates->LOH_L); + GRACKLE_FREE(my_rates->LH2O_D); + GRACKLE_FREE(my_rates->LH2O_T); + GRACKLE_FREE(my_rates->LH2O_H); + GRACKLE_FREE(my_rates->LH2O_L); + + GRACKLE_FREE(my_rates->k125); + GRACKLE_FREE(my_rates->k129); + GRACKLE_FREE(my_rates->k130); + GRACKLE_FREE(my_rates->k131); + GRACKLE_FREE(my_rates->k132); + GRACKLE_FREE(my_rates->k133); + GRACKLE_FREE(my_rates->k134); + GRACKLE_FREE(my_rates->k135); + GRACKLE_FREE(my_rates->k136); + GRACKLE_FREE(my_rates->k137); + GRACKLE_FREE(my_rates->k148); + GRACKLE_FREE(my_rates->k149); + GRACKLE_FREE(my_rates->k150); + GRACKLE_FREE(my_rates->k151); + GRACKLE_FREE(my_rates->k152); + GRACKLE_FREE(my_rates->k153); + + GRACKLE_FREE(my_rates->kz15); + GRACKLE_FREE(my_rates->kz16); + GRACKLE_FREE(my_rates->kz17); + GRACKLE_FREE(my_rates->kz18); + GRACKLE_FREE(my_rates->kz19); + GRACKLE_FREE(my_rates->kz20); + GRACKLE_FREE(my_rates->kz21); + GRACKLE_FREE(my_rates->kz22); + GRACKLE_FREE(my_rates->kz23); + GRACKLE_FREE(my_rates->kz24); + GRACKLE_FREE(my_rates->kz25); + GRACKLE_FREE(my_rates->kz26); + GRACKLE_FREE(my_rates->kz27); + GRACKLE_FREE(my_rates->kz28); + GRACKLE_FREE(my_rates->kz29); + GRACKLE_FREE(my_rates->kz30); + GRACKLE_FREE(my_rates->kz31); + GRACKLE_FREE(my_rates->kz32); + GRACKLE_FREE(my_rates->kz33); + GRACKLE_FREE(my_rates->kz34); + GRACKLE_FREE(my_rates->kz35); + GRACKLE_FREE(my_rates->kz36); + GRACKLE_FREE(my_rates->kz37); + GRACKLE_FREE(my_rates->kz38); + GRACKLE_FREE(my_rates->kz39); + GRACKLE_FREE(my_rates->kz40); + GRACKLE_FREE(my_rates->kz41); + GRACKLE_FREE(my_rates->kz42); + GRACKLE_FREE(my_rates->kz43); + GRACKLE_FREE(my_rates->kz44); + GRACKLE_FREE(my_rates->kz45); + GRACKLE_FREE(my_rates->kz46); + GRACKLE_FREE(my_rates->kz47); + GRACKLE_FREE(my_rates->kz48); + GRACKLE_FREE(my_rates->kz49); + GRACKLE_FREE(my_rates->kz50); + GRACKLE_FREE(my_rates->kz51); + GRACKLE_FREE(my_rates->kz52); + GRACKLE_FREE(my_rates->kz53); + GRACKLE_FREE(my_rates->kz54); + + GRACKLE_FREE(my_rates->cieY06 ); + + return SUCCESS; +} -void calc_coolrate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 16, NT = 11, NH = 21; double D0 =20.0, T0 = 1.6, H0 = -10.0; @@ -622,6 +705,7 @@ void calc_coolrate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LH2_N = calloc(3, sizeof(int)); my_rates->LH2_D = malloc(ND * sizeof(double)); my_rates->LH2_T = malloc(NT * sizeof(double)); my_rates->LH2_H = malloc(NH * sizeof(double)); @@ -646,7 +730,7 @@ void calc_coolrate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_r } -void calc_coolrate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 16, NT = 11 , NH = 21; double D0 =16.0, T0 = 1.6, H0 =-12.0; @@ -832,6 +916,7 @@ void calc_coolrate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LHD_N = calloc(3, sizeof(int)); my_rates->LHD_D = malloc(ND * sizeof(double)); my_rates->LHD_T = malloc(NT * sizeof(double)); my_rates->LHD_H = malloc(NH * sizeof(double)); @@ -854,11 +939,10 @@ void calc_coolrate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LHD_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_CI(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 13, NT = 16 , NH = 17; double D0 =15.0, T0 = 0.6, H0 =-10.0; @@ -1076,6 +1160,7 @@ int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LCI_N = calloc(3, sizeof(int)); my_rates->LCI_D = malloc(ND * sizeof(double)); my_rates->LCI_T = malloc(NT * sizeof(double)); my_rates->LCI_H = malloc(NH * sizeof(double)); @@ -1098,11 +1183,10 @@ int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LCI_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 13, NT = 16 , NH = 17; double D0 =15.0, T0 = 0.6, H0 =-10.0; @@ -1320,6 +1404,7 @@ int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LCII_N = calloc(3, sizeof(int)); my_rates->LCII_D = malloc(ND * sizeof(double)); my_rates->LCII_T = malloc(NT * sizeof(double)); my_rates->LCII_H = malloc(NH * sizeof(double)); @@ -1342,11 +1427,10 @@ int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LCII_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_OI(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 13, NT = 16 , NH = 16; double D0 =15.0, T0 = 0.8, H0 = - 5.0; @@ -1564,6 +1648,7 @@ int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LOI_N = calloc(3, sizeof(int)); my_rates->LOI_D = malloc(ND * sizeof(double)); my_rates->LOI_T = malloc(NT * sizeof(double)); my_rates->LOI_H = malloc(NH * sizeof(double)); @@ -1586,11 +1671,10 @@ int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LOI_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_CO(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 11 , NT = 11 , NH = 14; double D0 =14.0, T0 = 1.0, H0 = - 3.0; @@ -1721,6 +1805,7 @@ int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LCO_N = calloc(3, sizeof(int)); my_rates->LCO_D = malloc(ND * sizeof(double)); my_rates->LCO_T = malloc(NT * sizeof(double)); my_rates->LCO_H = malloc(NH * sizeof(double)); @@ -1743,11 +1828,10 @@ int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LCO_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_OH(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 9 , NT = 6 , NH = 14; double D0 =10.0, T0 = 1.6, H0 = 1.0; @@ -1811,6 +1895,7 @@ int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LOH_N = calloc(3, sizeof(int)); my_rates->LOH_D = malloc(ND * sizeof(double)); my_rates->LOH_T = malloc(NT * sizeof(double)); my_rates->LOH_H = malloc(NH * sizeof(double)); @@ -1833,11 +1918,10 @@ int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LOH_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) +void initialize_cooling_rate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit) { int ND = 10 , NT = 12 , NH = 16; double D0 =10.0, T0 = 1.0, H0 = - 1.0; @@ -1967,6 +2051,7 @@ int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_r int iD, iT, iH, itab; double log_coolunit = log10(coolunit); + my_rates->LH2O_N = calloc(3, sizeof(int)); my_rates->LH2O_D = malloc(ND * sizeof(double)); my_rates->LH2O_T = malloc(NT * sizeof(double)); my_rates->LH2O_H = malloc(NH * sizeof(double)); @@ -1989,11 +2074,10 @@ int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_r my_rates->LH2O_L[itab] = L[itab] + log_coolunit; } - return SUCCESS; } -void calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) +void initialize_primordial_opacity(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { int ND = 15, NT = 29; double D0 =-16.0, T0 = 1.8; @@ -2032,8 +2116,9 @@ void calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_ int iD, iT, itab; double log_rho; - my_rates->alphap_D = malloc(ND * sizeof(double)); - my_rates->alphap_T = malloc(NT * sizeof(double)); + my_rates->alphap_N = calloc(2, sizeof(int)); // yes, this should be 2 + my_rates->alphap_D = malloc(ND * sizeof(double)); + my_rates->alphap_T = malloc(NT * sizeof(double)); my_rates->alphap_Data = malloc(ND * NT * sizeof(double)); my_rates->alphap_N[0] = ND; @@ -2053,7 +2138,6 @@ void calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_ } } - return SUCCESS; } diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 9f54741b..98800a13 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -493,9 +493,9 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra // Chiaki & Wise 2019 rates // Note: these are still defined in initialize_metal_chemistry_rates.c. // They should be moved someday. - calc_coolrate_H2(my_chemistry, my_rates, coolingUnits); - calc_coolrate_HD(my_chemistry, my_rates, coolingUnits); - calc_opacity_prim(my_chemistry, my_rates); + initialize_cooling_rate_H2(my_chemistry, my_rates, coolingUnits); + initialize_cooling_rate_HD(my_chemistry, my_rates, coolingUnits); + initialize_primordial_opacity(my_chemistry, my_rates); //* f) HD cooling. diff --git a/src/include/grackle_rate_functions.h b/src/include/grackle_rate_functions.h index c7f0832a..e9505610 100644 --- a/src/include/grackle_rate_functions.h +++ b/src/include/grackle_rate_functions.h @@ -98,16 +98,16 @@ double gammah_rate(double units, chemistry_data *my_chemistry); double gamma_isrf_rate(double units, chemistry_data *my_chemistry); double gamma_isrf2_rate(double units, chemistry_data *my_chemistry); -void calc_coolrate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -void calc_coolrate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -void calc_opacity_prim(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); - -int calc_coolrate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); -int calc_coolrate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_H2(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_HD(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_primordial_opacity(chemistry_data *my_chemistry, chemistry_data_storage *my_rates); + +void initialize_cooling_rate_CI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_CII(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_OI (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_CO (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_OH (chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); +void initialize_cooling_rate_H2O(chemistry_data *my_chemistry, chemistry_data_storage *my_rates, double coolunit); #ifdef __cplusplus } /* extern "C" */ From 10a7e2526440399845b8c06c4ca828a6e54e6ed4 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 26 Aug 2024 11:51:37 +0200 Subject: [PATCH 080/151] Update NULL/0 initialization for all chemistry_data_storage members. --- src/clib/initialize_chemistry_data.c | 266 +++++++++++++++++++++++++-- 1 file changed, 247 insertions(+), 19 deletions(-) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index d6bc2c67..9c89e592 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -73,12 +73,14 @@ static void show_version(FILE *fp) */ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_rates) { + my_rates->k1 = NULL; my_rates->k2 = NULL; my_rates->k3 = NULL; my_rates->k4 = NULL; my_rates->k5 = NULL; my_rates->k6 = NULL; + my_rates->k7 = NULL; my_rates->k8 = NULL; my_rates->k9 = NULL; @@ -97,14 +99,17 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->k22 = NULL; my_rates->k23 = NULL; my_rates->k13dd = NULL; - my_rates->k24 = 0.; - my_rates->k25 = 0.; - my_rates->k26 = 0.; - my_rates->k27 = 0.; - my_rates->k28 = 0.; - my_rates->k29 = 0.; - my_rates->k30 = 0.; - my_rates->k31 = 0.; + + my_rates->k24 = 0; + my_rates->k25 = 0; + my_rates->k26 = 0; + + my_rates->k27 = 0; + my_rates->k28 = 0; + my_rates->k29 = 0; + my_rates->k30 = 0; + my_rates->k31 = 0; + my_rates->k50 = NULL; my_rates->k51 = NULL; my_rates->k52 = NULL; @@ -112,12 +117,78 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->k54 = NULL; my_rates->k55 = NULL; my_rates->k56 = NULL; + my_rates->k57 = NULL; my_rates->k58 = NULL; + + my_rates->k125 = NULL; + my_rates->k129 = NULL; + my_rates->k130 = NULL; + my_rates->k131 = NULL; + my_rates->k132 = NULL; + my_rates->k133 = NULL; + my_rates->k134 = NULL; + my_rates->k135 = NULL; + my_rates->k136 = NULL; + my_rates->k137 = NULL; + my_rates->k148 = NULL; + my_rates->k149 = NULL; + my_rates->k150 = NULL; + my_rates->k151 = NULL; + my_rates->k152 = NULL; + my_rates->k153 = NULL; + + my_rates->kz15 = NULL; + my_rates->kz16 = NULL; + my_rates->kz17 = NULL; + my_rates->kz18 = NULL; + my_rates->kz19 = NULL; + my_rates->kz20 = NULL; + my_rates->kz21 = NULL; + my_rates->kz22 = NULL; + my_rates->kz23 = NULL; + my_rates->kz24 = NULL; + my_rates->kz25 = NULL; + my_rates->kz26 = NULL; + my_rates->kz27 = NULL; + my_rates->kz28 = NULL; + my_rates->kz29 = NULL; + my_rates->kz30 = NULL; + my_rates->kz31 = NULL; + my_rates->kz32 = NULL; + my_rates->kz33 = NULL; + my_rates->kz34 = NULL; + my_rates->kz35 = NULL; + my_rates->kz36 = NULL; + my_rates->kz37 = NULL; + my_rates->kz38 = NULL; + my_rates->kz39 = NULL; + my_rates->kz40 = NULL; + my_rates->kz41 = NULL; + my_rates->kz42 = NULL; + my_rates->kz43 = NULL; + my_rates->kz44 = NULL; + my_rates->kz45 = NULL; + my_rates->kz46 = NULL; + my_rates->kz47 = NULL; + my_rates->kz48 = NULL; + my_rates->kz49 = NULL; + my_rates->kz50 = NULL; + my_rates->kz51 = NULL; + my_rates->kz52 = NULL; + my_rates->kz53 = NULL; + my_rates->kz54 = NULL; + my_rates->h2dust = NULL; + my_rates->h2dustS = NULL; + my_rates->h2dustC = NULL; + + my_rates->grain_growth_rate = NULL; + my_rates->n_cr_n = NULL; my_rates->n_cr_d1 = NULL; my_rates->n_cr_d2 = NULL; + my_rates->ceHI = NULL; my_rates->ceHeI = NULL; my_rates->ceHeII = NULL; @@ -130,15 +201,18 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->reHeII2 = NULL; my_rates->reHeIII = NULL; my_rates->brem = NULL; - my_rates->comp = 0.; - my_rates->comp_xray = 0.; - my_rates->temp_xray = 0.; - my_rates->piHI = 0.; - my_rates->piHeI = 0.; - my_rates->piHeII = 0.; - my_rates->crsHI = 0.; - my_rates->crsHeI = 0.; - my_rates->crsHeII = 0.; + my_rates->comp = 0; + my_rates->comp_xray = 0; + my_rates->temp_xray = 0; + + my_rates->piHI = 0; + my_rates->piHeI = 0; + my_rates->piHeII = 0; + + my_rates->crsHI = 0; + my_rates->crsHeI = 0; + my_rates->crsHeII = 0; + my_rates->hyd01k = NULL; my_rates->h2k01 = NULL; my_rates->vibh = NULL; @@ -146,20 +220,174 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->rotl = NULL; my_rates->GP99LowDensityLimit = NULL; my_rates->GP99HighDensityLimit = NULL; + my_rates->GAHI = NULL; my_rates->GAH2 = NULL; my_rates->GAHe = NULL; my_rates->GAHp = NULL; my_rates->GAel = NULL; + my_rates->H2LTE = NULL; + my_rates->HDlte = NULL; my_rates->HDlow = NULL; + my_rates->cieco = NULL; - my_rates->gammah = 0.; + + my_rates->gammah = 0; + my_rates->regr = NULL; - my_rates->gamma_isrf = 0.; + + my_rates->gamma_isrf = 0; + my_rates->gamma_isrf2 = 0; + my_rates->gas_grain = NULL; my_rates->gas_grain2 = NULL; + + my_rates->cieY06 = NULL; + + my_rates->LH2_N = NULL; + my_rates->LH2_Size = 0; + my_rates->LH2_D = NULL; + my_rates->LH2_T = NULL; + my_rates->LH2_H = NULL; + my_rates->LH2_dD = 0.; + my_rates->LH2_dT = 0.; + my_rates->LH2_dH = 0.; + my_rates->LH2_L = NULL; + my_rates->LHD_N = NULL; + my_rates->LHD_Size = 0; + my_rates->LHD_D = NULL; + my_rates->LHD_T = NULL; + my_rates->LHD_H = NULL; + my_rates->LHD_dD = 0.; + my_rates->LHD_dT = 0.; + my_rates->LHD_dH = 0.; + my_rates->LHD_L = NULL; + + my_rates->LCI_N = NULL; + my_rates->LCI_Size = 0; + my_rates->LCI_D = NULL; + my_rates->LCI_T = NULL; + my_rates->LCI_H = NULL; + my_rates->LCI_dD = 0.; + my_rates->LCI_dT = 0.; + my_rates->LCI_dH = 0.; + my_rates->LCI_L = NULL; + my_rates->LCII_N = NULL; + my_rates->LCII_Size = 0; + my_rates->LCII_D = NULL; + my_rates->LCII_T = NULL; + my_rates->LCII_H = NULL; + my_rates->LCII_dD = 0.; + my_rates->LCII_dT = 0.; + my_rates->LCII_dH = 0.; + my_rates->LCII_L = NULL; + my_rates->LOI_N = NULL; + my_rates->LOI_Size = 0; + my_rates->LOI_D = NULL; + my_rates->LOI_T = NULL; + my_rates->LOI_H = NULL; + my_rates->LOI_dD = 0.; + my_rates->LOI_dT = 0.; + my_rates->LOI_dH = 0.; + my_rates->LOI_L = NULL; + + my_rates->LCO_N = NULL; + my_rates->LCO_Size = 0; + my_rates->LCO_D = NULL; + my_rates->LCO_T = NULL; + my_rates->LCO_H = NULL; + my_rates->LCO_dD = 0.; + my_rates->LCO_dT = 0.; + my_rates->LCO_dH = 0.; + my_rates->LCO_L = NULL; + my_rates->LOH_N = NULL; + my_rates->LOH_Size = 0; + my_rates->LOH_D = NULL; + my_rates->LOH_T = NULL; + my_rates->LOH_H = NULL; + my_rates->LOH_dD = 0.; + my_rates->LOH_dT = 0.; + my_rates->LOH_dH = 0.; + my_rates->LOH_L = NULL; + my_rates->LH2O_N = NULL; + my_rates->LH2O_Size = 0; + my_rates->LH2O_D = NULL; + my_rates->LH2O_T = NULL; + my_rates->LH2O_H = NULL; + my_rates->LH2O_dD = 0.; + my_rates->LH2O_dT = 0.; + my_rates->LH2O_dH = 0.; + my_rates->LH2O_L = NULL; + + my_rates->alphap_N = NULL; + my_rates->alphap_Size = 0; + my_rates->alphap_D = NULL; + my_rates->alphap_T = NULL; + my_rates->alphap_dD = 0.; + my_rates->alphap_dT; + my_rates->alphap_Data; + + my_rates->gr_N = NULL; + my_rates->gr_Size = 0; + my_rates->gr_dT = 0.; + my_rates->gr_Td = NULL; + my_rates->SN0_N = 0; + my_rates->SN0_XC = NULL; + my_rates->SN0_XO = NULL; + my_rates->SN0_XMg = NULL; + my_rates->SN0_XAl = NULL; + my_rates->SN0_XSi = NULL; + my_rates->SN0_XS = NULL; + my_rates->SN0_XFe = NULL; + my_rates->SN0_fC = NULL; + my_rates->SN0_fO = NULL; + my_rates->SN0_fMg = NULL; + my_rates->SN0_fAl = NULL; + my_rates->SN0_fSi = NULL; + my_rates->SN0_fS = NULL; + my_rates->SN0_fFe = NULL; + my_rates->SN0_fSiM = NULL; + my_rates->SN0_fFeM = NULL; + my_rates->SN0_fMg2SiO4 = NULL; + my_rates->SN0_fMgSiO3 = NULL; + my_rates->SN0_fFe3O4 = NULL; + my_rates->SN0_fAC = NULL; + my_rates->SN0_fSiO2D = NULL; + my_rates->SN0_fMgO = NULL; + my_rates->SN0_fFeS = NULL; + my_rates->SN0_fAl2O3 = NULL; + my_rates->SN0_freforg = NULL; + my_rates->SN0_fvolorg = NULL; + my_rates->SN0_fH2Oice = NULL; + my_rates->SN0_r0SiM = NULL; + my_rates->SN0_r0FeM = NULL; + my_rates->SN0_r0Mg2SiO4 = NULL; + my_rates->SN0_r0MgSiO3 = NULL; + my_rates->SN0_r0Fe3O4 = NULL; + my_rates->SN0_r0AC = NULL; + my_rates->SN0_r0SiO2D = NULL; + my_rates->SN0_r0MgO = NULL; + my_rates->SN0_r0FeS = NULL; + my_rates->SN0_r0Al2O3 = NULL; + my_rates->SN0_r0reforg = NULL; + my_rates->SN0_r0volorg = NULL; + my_rates->SN0_r0H2Oice = NULL; + my_rates->SN0_kpSiM = NULL; + my_rates->SN0_kpFeM = NULL; + my_rates->SN0_kpMg2SiO4 = NULL; + my_rates->SN0_kpMgSiO3 = NULL; + my_rates->SN0_kpFe3O4 = NULL; + my_rates->SN0_kpAC = NULL; + my_rates->SN0_kpSiO2D = NULL; + my_rates->SN0_kpMgO = NULL; + my_rates->SN0_kpFeS = NULL; + my_rates->SN0_kpAl2O3 = NULL; + my_rates->SN0_kpreforg = NULL; + my_rates->SN0_kpvolorg = NULL; + my_rates->SN0_kpH2Oice = NULL; + my_rates->cloudy_data_new = -1; } From e72ebedae0f531c8c134f2861183ee975ffadfcd Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 26 Aug 2024 11:56:09 +0200 Subject: [PATCH 081/151] Fix a few more in the initialization. --- src/clib/initialize_chemistry_data.c | 44 ++++++++++++++-------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 9c89e592..832376d1 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -100,15 +100,15 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->k23 = NULL; my_rates->k13dd = NULL; - my_rates->k24 = 0; - my_rates->k25 = 0; - my_rates->k26 = 0; + my_rates->k24 = 0.; + my_rates->k25 = 0.; + my_rates->k26 = 0.; - my_rates->k27 = 0; - my_rates->k28 = 0; - my_rates->k29 = 0; - my_rates->k30 = 0; - my_rates->k31 = 0; + my_rates->k27 = 0.; + my_rates->k28 = 0.; + my_rates->k29 = 0.; + my_rates->k30 = 0.; + my_rates->k31 = 0.; my_rates->k50 = NULL; my_rates->k51 = NULL; @@ -201,17 +201,17 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->reHeII2 = NULL; my_rates->reHeIII = NULL; my_rates->brem = NULL; - my_rates->comp = 0; - my_rates->comp_xray = 0; - my_rates->temp_xray = 0; + my_rates->comp = 0.; + my_rates->comp_xray = 0.; + my_rates->temp_xray = 0.; - my_rates->piHI = 0; - my_rates->piHeI = 0; - my_rates->piHeII = 0; + my_rates->piHI = 0.; + my_rates->piHeI = 0.; + my_rates->piHeII = 0.; - my_rates->crsHI = 0; - my_rates->crsHeI = 0; - my_rates->crsHeII = 0; + my_rates->crsHI = 0.; + my_rates->crsHeI = 0.; + my_rates->crsHeII = 0.; my_rates->hyd01k = NULL; my_rates->h2k01 = NULL; @@ -234,12 +234,12 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->cieco = NULL; - my_rates->gammah = 0; + my_rates->gammah = 0.; my_rates->regr = NULL; - my_rates->gamma_isrf = 0; - my_rates->gamma_isrf2 = 0; + my_rates->gamma_isrf = 0.; + my_rates->gamma_isrf2 = 0.; my_rates->gas_grain = NULL; my_rates->gas_grain2 = NULL; @@ -326,8 +326,8 @@ void initialize_empty_chemistry_data_storage_struct(chemistry_data_storage *my_r my_rates->alphap_D = NULL; my_rates->alphap_T = NULL; my_rates->alphap_dD = 0.; - my_rates->alphap_dT; - my_rates->alphap_Data; + my_rates->alphap_dT = 0.; + my_rates->alphap_Data = NULL; my_rates->gr_N = NULL; my_rates->gr_Size = 0; From 40c4bfb816f641b999da97a471f2432838848484 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 26 Aug 2024 15:18:21 +0200 Subject: [PATCH 082/151] Fix some allocation and freeing issues and thread in all metal field initialization in setup_fluid_container. --- src/clib/initialize_chemistry_data.c | 8 +++++ src/clib/initialize_dust_yields.c | 1 - src/clib/initialize_metal_chemistry_rates.c | 16 --------- src/clib/initialize_rates.c | 12 +++++++ src/python/pygrackle/fluid_container.py | 6 ++++ src/python/pygrackle/utilities/convenience.py | 35 ++++++++++++++++--- 6 files changed, 57 insertions(+), 21 deletions(-) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 832376d1..2f022e31 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -709,6 +709,14 @@ int local_free_chemistry_data(chemistry_data *my_chemistry, GRACKLE_FREE(my_rates->alphap_T); GRACKLE_FREE(my_rates->alphap_Data); + GRACKLE_FREE(my_rates->LCI_N); + GRACKLE_FREE(my_rates->LCII_N); + GRACKLE_FREE(my_rates->LOI_N); + GRACKLE_FREE(my_rates->LCO_N); + GRACKLE_FREE(my_rates->LOH_N); + GRACKLE_FREE(my_rates->LH2O_N); + GRACKLE_FREE(my_rates->gr_N); + GRACKLE_FREE(my_rates->k1); GRACKLE_FREE(my_rates->k2); GRACKLE_FREE(my_rates->k3); diff --git a/src/clib/initialize_dust_yields.c b/src/clib/initialize_dust_yields.c index 9c0ce427..61e73a9e 100644 --- a/src/clib/initialize_dust_yields.c +++ b/src/clib/initialize_dust_yields.c @@ -151,7 +151,6 @@ int initialize_dust_yields(chemistry_data *my_chemistry, Nmom = 4; my_rates->gr_Td = malloc(NTd * Nmom * sizeof(double)); - my_rates->gr_Size = NTd * Nmom; my_rates->gr_N[0] = Nmom; my_rates->gr_N[1] = NTd; diff --git a/src/clib/initialize_metal_chemistry_rates.c b/src/clib/initialize_metal_chemistry_rates.c index 88883f0f..e93467a4 100644 --- a/src/clib/initialize_metal_chemistry_rates.c +++ b/src/clib/initialize_metal_chemistry_rates.c @@ -424,13 +424,6 @@ int local_free_metal_chemistry_rates(chemistry_data *my_chemistry, if (my_chemistry->metal_chemistry == 0) return SUCCESS; - GRACKLE_FREE(my_rates->LCI_N); - GRACKLE_FREE(my_rates->LCII_N); - GRACKLE_FREE(my_rates->LOI_N); - GRACKLE_FREE(my_rates->LCO_N); - GRACKLE_FREE(my_rates->LOH_N); - GRACKLE_FREE(my_rates->LH2O_N); - GRACKLE_FREE(my_rates->LCI_D); GRACKLE_FREE(my_rates->LCI_T); GRACKLE_FREE(my_rates->LCI_H); @@ -705,7 +698,6 @@ void initialize_cooling_rate_H2(chemistry_data *my_chemistry, chemistry_data_sto int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LH2_N = calloc(3, sizeof(int)); my_rates->LH2_D = malloc(ND * sizeof(double)); my_rates->LH2_T = malloc(NT * sizeof(double)); my_rates->LH2_H = malloc(NH * sizeof(double)); @@ -916,7 +908,6 @@ void initialize_cooling_rate_HD(chemistry_data *my_chemistry, chemistry_data_sto int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LHD_N = calloc(3, sizeof(int)); my_rates->LHD_D = malloc(ND * sizeof(double)); my_rates->LHD_T = malloc(NT * sizeof(double)); my_rates->LHD_H = malloc(NH * sizeof(double)); @@ -1160,7 +1151,6 @@ void initialize_cooling_rate_CI(chemistry_data *my_chemistry, chemistry_data_sto int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LCI_N = calloc(3, sizeof(int)); my_rates->LCI_D = malloc(ND * sizeof(double)); my_rates->LCI_T = malloc(NT * sizeof(double)); my_rates->LCI_H = malloc(NH * sizeof(double)); @@ -1404,7 +1394,6 @@ void initialize_cooling_rate_CII(chemistry_data *my_chemistry, chemistry_data_st int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LCII_N = calloc(3, sizeof(int)); my_rates->LCII_D = malloc(ND * sizeof(double)); my_rates->LCII_T = malloc(NT * sizeof(double)); my_rates->LCII_H = malloc(NH * sizeof(double)); @@ -1648,7 +1637,6 @@ void initialize_cooling_rate_OI(chemistry_data *my_chemistry, chemistry_data_sto int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LOI_N = calloc(3, sizeof(int)); my_rates->LOI_D = malloc(ND * sizeof(double)); my_rates->LOI_T = malloc(NT * sizeof(double)); my_rates->LOI_H = malloc(NH * sizeof(double)); @@ -1805,7 +1793,6 @@ void initialize_cooling_rate_CO(chemistry_data *my_chemistry, chemistry_data_sto int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LCO_N = calloc(3, sizeof(int)); my_rates->LCO_D = malloc(ND * sizeof(double)); my_rates->LCO_T = malloc(NT * sizeof(double)); my_rates->LCO_H = malloc(NH * sizeof(double)); @@ -1895,7 +1882,6 @@ void initialize_cooling_rate_OH(chemistry_data *my_chemistry, chemistry_data_sto int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LOH_N = calloc(3, sizeof(int)); my_rates->LOH_D = malloc(ND * sizeof(double)); my_rates->LOH_T = malloc(NT * sizeof(double)); my_rates->LOH_H = malloc(NH * sizeof(double)); @@ -2051,7 +2037,6 @@ void initialize_cooling_rate_H2O(chemistry_data *my_chemistry, chemistry_data_st int iD, iT, iH, itab; double log_coolunit = log10(coolunit); - my_rates->LH2O_N = calloc(3, sizeof(int)); my_rates->LH2O_D = malloc(ND * sizeof(double)); my_rates->LH2O_T = malloc(NT * sizeof(double)); my_rates->LH2O_H = malloc(NH * sizeof(double)); @@ -2116,7 +2101,6 @@ void initialize_primordial_opacity(chemistry_data *my_chemistry, chemistry_data_ int iD, iT, itab; double log_rho; - my_rates->alphap_N = calloc(2, sizeof(int)); // yes, this should be 2 my_rates->alphap_D = malloc(ND * sizeof(double)); my_rates->alphap_T = malloc(NT * sizeof(double)); my_rates->alphap_Data = malloc(ND * NT * sizeof(double)); diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 98800a13..0aa9cd2d 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -351,6 +351,18 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra double coolingUnits = (pow(my_units->a_units, 5) * pow(lengthBase1, 2) * pow(mh, 2)) / (densityBase1 * pow(timeBase1, 3)); + // These always need to be allocated since we define other variables by them. + my_rates->LH2_N = calloc(3, sizeof(int)); + my_rates->LHD_N = calloc(3, sizeof(int)); + my_rates->LCI_N = calloc(3, sizeof(int)); + my_rates->LCII_N = calloc(3, sizeof(int)); + my_rates->LOI_N = calloc(3, sizeof(int)); + my_rates->LCO_N = calloc(3, sizeof(int)); + my_rates->LOH_N = calloc(3, sizeof(int)); + my_rates->LH2O_N = calloc(3, sizeof(int)); + my_rates->alphap_N = calloc(2, sizeof(int)); + my_rates->gr_N = calloc(2, sizeof(int)); + //* 3) Units for radiative transfer coefficients are 1/[time]. //* Compute rates for primordial chemistry. diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index a1232c98..f7c902e1 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -36,7 +36,11 @@ "He": 4, "C": 12, "O": 16, + "Mg": 24, + "Al": 27, "Si": 28, + "S": 32, + "Fe": 56, "e": 1, "metal": 16, } @@ -461,6 +465,8 @@ def calculate_mean_molecular_weight(self): if field in ["density", "dust_density"]: continue spec = field[:-8] + if spec not in _species_masses: + continue n += self[field] / _species_masses[spec] if (n == 0).any(): warnings.warn("FluidContainer object has zero densities. " diff --git a/src/python/pygrackle/utilities/convenience.py b/src/python/pygrackle/utilities/convenience.py index 34927d1b..1479720b 100644 --- a/src/python/pygrackle/utilities/convenience.py +++ b/src/python/pygrackle/utilities/convenience.py @@ -16,6 +16,7 @@ from pygrackle.fluid_container import \ _element_masses, \ + _metal_yield_densities, \ FluidContainer from pygrackle.utilities.atomic import solar_abundance @@ -128,7 +129,7 @@ def setup_fluid_container(my_chemistry, # someday, maybe we'll include D in the total D_total = H_total * d2h - metal_species = ["C", "O", "Si"] + metal_species = ["C", "O", "Mg", "Al", "Si", "S", "Fe"] metal_totals = {el: metal_mass_fraction * solar_abundance[el] for el in metal_species} @@ -141,29 +142,55 @@ def setup_fluid_container(my_chemistry, "dust_density": dust_to_gas_ratio * fc_density } + if my_chemistry.metal_chemistry > 0: + if my_chemistry.multi_metals == 0: + # put all the metal into the single yield we are following + my_metal = _metal_yield_densities[my_chemistry.metal_abundances] + elif my_chemistry.multi_metals == 1: + # we are following all possible metal yields, but for now + # just put everything in the local ISM field. + my_metal = _metal_yield_densities[0] + else: + raise ValueError(f"multi_metals must be either 0 or 1.") + state_vals[my_metal] = state_vals["metal_density"] + if state == "neutral": state_vals["HI_density"] = H_total * fc_density state_vals["HeI_density"] = He_total * fc_density state_vals["DI_density"] = D_total * fc_density for el in metal_totals: - state_vals[f"{el}I_density"] = metal_totals[el] + my_ion = f"{el}I_density" + if my_ion in fc.density_fields: + state_vals[my_ion] = metal_totals[el] elif state == "ionized": state_vals["HII_density"] = H_total * fc_density state_vals["HeIII_density"] = He_total * fc_density state_vals["DII_density"] = D_total * fc_density # not exactly fully ionized. Are we conserving atomic metals? for el in metal_totals: - state_vals[f"{el}II_density"] = metal_totals[el] + my_ion = f"{el}II_density" + # if we are following an ionized version, put the density there + if my_ion in fc.density_fields: + state_vals[my_ion] = metal_totals[el] # ignore HeII since we'll set it to tiny state_vals["e_density"] = state_vals["HII_density"] + \ state_vals["HeIII_density"] / 2 if my_chemistry.metal_chemistry > 0: + # This assumes that the singly ionized state is the highest + # ion we are tracking for any metal. state_vals["e_density"] += \ sum([state_vals[f"{el}II_density"] / _element_masses[el] - for el in metal_species]) + for el in metal_species + if f"{el}II_density" in fc.density_fields]) else: raise ValueError("State must be either neutral or ionized.") + # Assign any metals that we are just following as tracers. + # For these, we will not follow any ions. + for el in metal_totals: + if f"{el}I_density" not in fc.density_fields: + state_vals[f"{el}_density"] = metal_totals[el] + for field in fc.density_fields: fc[field][:] = state_vals.get(field, tiny_density) From 6b79b402a5e21c9757bb6b450216e212c2df4955 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 27 Aug 2024 09:37:22 +0200 Subject: [PATCH 083/151] Fix flake8 error. --- src/python/pygrackle/utilities/convenience.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/python/pygrackle/utilities/convenience.py b/src/python/pygrackle/utilities/convenience.py index 1479720b..2c9864b0 100644 --- a/src/python/pygrackle/utilities/convenience.py +++ b/src/python/pygrackle/utilities/convenience.py @@ -151,7 +151,7 @@ def setup_fluid_container(my_chemistry, # just put everything in the local ISM field. my_metal = _metal_yield_densities[0] else: - raise ValueError(f"multi_metals must be either 0 or 1.") + raise ValueError("multi_metals must be either 0 or 1.") state_vals[my_metal] = state_vals["metal_density"] if state == "neutral": From 5a323f01aaa83cd8cbfa8bd41caac3c76cf4b8bd Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 27 Aug 2024 09:58:22 +0200 Subject: [PATCH 084/151] Allow initialize_metal_chemistry_rates to run based on primordial_chemistry setting since it still has primordial chemistry rates. --- src/clib/initialize_metal_chemistry_rates.c | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/clib/initialize_metal_chemistry_rates.c b/src/clib/initialize_metal_chemistry_rates.c index e93467a4..7dc8780f 100644 --- a/src/clib/initialize_metal_chemistry_rates.c +++ b/src/clib/initialize_metal_chemistry_rates.c @@ -19,7 +19,9 @@ int initialize_metal_chemistry_rates(chemistry_data *my_chemistry, code_units *my_units) { - if (my_chemistry->metal_chemistry == 0) + /* TO-DO: k125 - k153 are primordial_chemistry=4. + These should be moved to initialize_rates.c so this is only metal species. */ + if (my_chemistry->primordial_chemistry == 0) return SUCCESS; //-------125: HDII + HI -> HII + HDI @@ -421,7 +423,9 @@ int local_free_metal_chemistry_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_rates) { - if (my_chemistry->metal_chemistry == 0) + /* TO-DO: k125 - k153 are primordial_chemistry=4. + These should be moved to initialize_rates.c so this is only metal species. */ + if (my_chemistry->primordial_chemistry == 0) return SUCCESS; GRACKLE_FREE(my_rates->LCI_D); From 5b1eae8a614e581799822b077ce8e445995b47f1 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 28 Aug 2024 10:53:47 +0200 Subject: [PATCH 085/151] Reorganize fields struct and grackle_wrapper to make it clearer that they match. --- src/include/grackle_types.h | 60 +++++++++++++++++++----- src/python/pygrackle/grackle_wrapper.pyx | 36 ++++++++++---- 2 files changed, 76 insertions(+), 20 deletions(-) diff --git a/src/include/grackle_types.h b/src/include/grackle_types.h index d4cb14b3..7c59acb5 100644 --- a/src/include/grackle_types.h +++ b/src/include/grackle_types.h @@ -53,20 +53,41 @@ typedef struct gr_float grid_dx; gr_float *density; + gr_float *internal_energy; + gr_float *x_velocity; + gr_float *y_velocity; + gr_float *z_velocity; + + // metal_cooling = 1 + gr_float *metal_density; + + // use_dust_density_field = 1 + gr_float *dust_density; + + // primordial_chemistry = 1 + gr_float *e_density; gr_float *HI_density; gr_float *HII_density; - gr_float *HM_density; gr_float *HeI_density; gr_float *HeII_density; gr_float *HeIII_density; + + // primordial_chemistry = 2 + gr_float *HM_density; gr_float *H2I_density; gr_float *H2II_density; + + // primordial_chemistry = 3 gr_float *DI_density; gr_float *DII_density; gr_float *HDI_density; + + // primordial_chemistry = 4 gr_float *DM_density; gr_float *HDII_density; gr_float *HeHII_density; + + // metal_chemistry = 1 gr_float *CI_density; gr_float *CII_density; gr_float *CO_density; @@ -86,12 +107,20 @@ typedef struct gr_float *H2OII_density; gr_float *H3OII_density; gr_float *O2II_density; + + // dust_species = 1 gr_float *Mg_density; + + // dust_species = 2 gr_float *Al_density; gr_float *S_density; gr_float *Fe_density; + + // dust_species = 1 gr_float *MgSiO3_dust_density; // enstatite gr_float *AC_dust_density; // amorphous carbon + + // dust_species = 2 gr_float *SiM_dust_density; // metallic silicon gr_float *FeM_dust_density; // metallic iron gr_float *Mg2SiO4_dust_density; // forsterite @@ -100,12 +129,15 @@ typedef struct gr_float *MgO_dust_density; // magnesia gr_float *FeS_dust_density; // troilite gr_float *Al2O3_dust_density; // alumina + + // dust_species = 3 gr_float *ref_org_dust_density; // refractory organics gr_float *vol_org_dust_density; // volatile organics gr_float *H2O_ice_dust_density; // water ice - gr_float *e_density; - gr_float *metal_density; - gr_float *dust_density; + + // metal_chemistry = 1 + // multi_metals = 0, metal_abundances = 0-11 selects one of below + // multi_metals = 1, all of below gr_float *local_ISM_metal_density; gr_float *ccsn13_metal_density; gr_float *ccsn20_metal_density; @@ -119,35 +151,41 @@ typedef struct gr_float *pisn200_metal_density; gr_float *y19_metal_density; - gr_float *internal_energy; - gr_float *x_velocity; - gr_float *y_velocity; - gr_float *z_velocity; - + // use_volumetric_heating_rate = 1 gr_float *volumetric_heating_rate; + // use_specific_heating_rate = 1 gr_float *specific_heating_rate; - + // use_temperature_floor = 1 gr_float *temperature_floor; + // use_radiative_transfer = 1 + // primordial_chemistry = 1 gr_float *RT_heating_rate; gr_float *RT_HI_ionization_rate; gr_float *RT_HeI_ionization_rate; gr_float *RT_HeII_ionization_rate; + // primordial_chemistry = 2 gr_float *RT_H2_dissociation_rate; + // radiative_transfer_HDI_dissociation = 1 gr_float *RT_HDI_dissociation_rate; + // radiative_transfer_metal_ionization = 1 gr_float *RT_CI_ionization_rate; gr_float *RT_OI_ionization_rate; + // radiative_transfer_metal_dissociation = 1 gr_float *RT_CO_dissociation_rate; gr_float *RT_OH_dissociation_rate; gr_float *RT_H2O_dissociation_rate; + // H2_self_shielding = 2 gr_float *H2_self_shielding_length; + // H2_custom_shielding = 1 gr_float *H2_custom_shielding_factor; + // use_isrf_field = 1 gr_float *isrf_habing; - // pointers for dust temperature fields + // use_multiple_dust_temperatures = 1 gr_float *SiM_temperature; gr_float *FeM_temperature; gr_float *Mg2SiO4_temperature; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index da18e421..2e88f080 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -717,20 +717,34 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.grid_dx = -1 my_fields.density = get_field(fc, "density") + my_fields.internal_energy = get_field(fc, "internal_energy") + if include_velocity: + my_fields.x_velocity = get_field(fc, "x_velocity") + my_fields.y_velocity = get_field(fc, "y_velocity") + my_fields.z_velocity = get_field(fc, "z_velocity") + + my_fields.metal_density = get_field(fc, "metal_density") + my_fields.dust_density = get_field(fc, "dust_density") + + my_fields.e_density = get_field(fc, "e_density") my_fields.HI_density = get_field(fc, "HI_density") my_fields.HII_density = get_field(fc, "HII_density") - my_fields.HM_density = get_field(fc, "HM_density") my_fields.HeI_density = get_field(fc, "HeI_density") my_fields.HeII_density = get_field(fc, "HeII_density") my_fields.HeIII_density = get_field(fc, "HeIII_density") + + my_fields.HM_density = get_field(fc, "HM_density") my_fields.H2I_density = get_field(fc, "H2I_density") my_fields.H2II_density = get_field(fc, "H2II_density") + my_fields.DI_density = get_field(fc, "DI_density") my_fields.DII_density = get_field(fc, "DII_density") my_fields.HDI_density = get_field(fc, "HDI_density") + my_fields.DM_density = get_field(fc, "DM_density") my_fields.HDII_density = get_field(fc, "HDII_density") my_fields.HeHII_density = get_field(fc, "HeHII_density") + my_fields.CI_density = get_field(fc, "CI_density") my_fields.CII_density = get_field(fc, "CII_density") my_fields.CO_density = get_field(fc, "CO_density") @@ -750,12 +764,16 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.H2OII_density = get_field(fc, "H2OII_density") my_fields.H3OII_density = get_field(fc, "H3OII_density") my_fields.O2II_density = get_field(fc, "O2II_density") + my_fields.Mg_density = get_field(fc, "Mg_density") + my_fields.Al_density = get_field(fc, "Al_density") my_fields.S_density = get_field(fc, "S_density") my_fields.Fe_density = get_field(fc, "Fe_density") + my_fields.MgSiO3_dust_density = get_field(fc, "MgSiO3_dust_density") my_fields.AC_dust_density = get_field(fc, "AC_dust_density") + my_fields.SiM_dust_density = get_field(fc, "SiM_dust_density") my_fields.FeM_dust_density = get_field(fc, "FeM_dust_density") my_fields.Mg2SiO4_dust_density = get_field(fc, "Mg2SiO4_dust_density") @@ -764,12 +782,11 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.MgO_dust_density = get_field(fc, "MgO_dust_density") my_fields.FeS_dust_density = get_field(fc, "FeS_dust_density") my_fields.Al2O3_dust_density = get_field(fc, "Al2O3_dust_density") + my_fields.ref_org_dust_density = get_field(fc, "ref_org_dust_density") my_fields.vol_org_dust_density = get_field(fc, "vol_org_dust_density") my_fields.H2O_ice_dust_density = get_field(fc, "H2O_ice_dust_density") - my_fields.e_density = get_field(fc, "e_density") - my_fields.metal_density = get_field(fc, "metal_density") - my_fields.dust_density = get_field(fc, "dust_density") + my_fields.local_ISM_metal_density = get_field(fc, "local_ISM_metal_density") my_fields.ccsn13_metal_density = get_field(fc, "ccsn13_metal_density") my_fields.ccsn20_metal_density = get_field(fc, "ccsn20_metal_density") @@ -782,25 +799,26 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.pisn170_metal_density = get_field(fc, "pisn170_metal_density") my_fields.pisn200_metal_density = get_field(fc, "pisn200_metal_density") my_fields.y19_metal_density = get_field(fc, "y19_metal_density") - my_fields.internal_energy = get_field(fc, "internal_energy") - if include_velocity: - my_fields.x_velocity = get_field(fc, "x_velocity") - my_fields.y_velocity = get_field(fc, "y_velocity") - my_fields.z_velocity = get_field(fc, "z_velocity") + my_fields.volumetric_heating_rate = get_field(fc, "volumetric_heating_rate") my_fields.specific_heating_rate = get_field(fc, "specific_heating_rate") my_fields.temperature_floor = get_field(fc, "temperature_floor") + my_fields.RT_heating_rate = get_field(fc, "RT_heating_rate") my_fields.RT_HI_ionization_rate = get_field(fc, "RT_HI_ionization_rate") my_fields.RT_HeI_ionization_rate = get_field(fc, "RT_HeI_ionization_rate") my_fields.RT_HeII_ionization_rate = get_field(fc, "RT_HeII_ionization_rate") my_fields.RT_H2_dissociation_rate = get_field(fc, "RT_H2_dissociation_rate") + my_fields.RT_HDI_dissociation_rate = get_field(fc, "RT_HDI_dissociation_rate") + my_fields.RT_CI_ionization_rate = get_field(fc, "RT_CI_ionization_rate") my_fields.RT_OI_ionization_rate = get_field(fc, "RT_OI_ionization_rate") + my_fields.RT_CO_dissociation_rate = get_field(fc, "RT_CO_dissociation_rate") my_fields.RT_OH_dissociation_rate = get_field(fc, "RT_OH_dissociation_rate") my_fields.RT_H2O_dissociation_rate = get_field(fc, "RT_H2O_dissociation_rate") + my_fields.H2_self_shielding_length = get_field(fc, "H2_self_shielding_length") my_fields.H2_custom_shielding_factor = get_field(fc, "H2_custom_shielding_factor") my_fields.isrf_habing = get_field(fc, "isrf_habing") From 0176cd266bc0cdd0ced8964b7cda3eb915bd817f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 30 Aug 2024 11:08:21 +0100 Subject: [PATCH 086/151] Rename individual dust temperature fields and allow them to be calculated in FluidContainer. --- src/clib/calculate_dust_temperature.c | 26 +++++++-------- src/include/grackle_types.h | 26 +++++++-------- src/python/pygrackle/fluid_container.py | 25 ++++++++++++-- src/python/pygrackle/grackle_defs.pxd | 42 ++++++++++++------------ src/python/pygrackle/grackle_wrapper.pyx | 26 +++++++-------- src/python/pygrackle/utilities/evolve.py | 21 ++++++++++-- 6 files changed, 101 insertions(+), 65 deletions(-) diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 291fee9e..0030a5bf 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -247,19 +247,19 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, , my_rates->SN0_kpH2Oice , my_rates->gas_grain2 ,&my_rates->gamma_isrf2 - , my_fields->SiM_temperature - , my_fields->FeM_temperature - , my_fields->Mg2SiO4_temperature - , my_fields->MgSiO3_temperature - , my_fields->Fe3O4_temperature - , my_fields->AC_temperature - , my_fields->SiO2_temperature - , my_fields->MgO_temperature - , my_fields->FeS_temperature - , my_fields->Al2O3_temperature - , my_fields->ref_org_temperature - , my_fields->vol_org_temperature - , my_fields->H2O_ice_temperature + , my_fields->SiM_dust_temperature + , my_fields->FeM_dust_temperature + , my_fields->Mg2SiO4_dust_temperature + , my_fields->MgSiO3_dust_temperature + , my_fields->Fe3O4_dust_temperature + , my_fields->AC_dust_temperature + , my_fields->SiO2_dust_temperature + , my_fields->MgO_dust_temperature + , my_fields->FeS_dust_temperature + , my_fields->Al2O3_dust_temperature + , my_fields->ref_org_dust_temperature + , my_fields->vol_org_dust_temperature + , my_fields->H2O_ice_dust_temperature ); free(temperature); diff --git a/src/include/grackle_types.h b/src/include/grackle_types.h index 7c59acb5..ec275329 100644 --- a/src/include/grackle_types.h +++ b/src/include/grackle_types.h @@ -186,19 +186,19 @@ typedef struct gr_float *isrf_habing; // use_multiple_dust_temperatures = 1 - gr_float *SiM_temperature; - gr_float *FeM_temperature; - gr_float *Mg2SiO4_temperature; - gr_float *MgSiO3_temperature; - gr_float *Fe3O4_temperature; - gr_float *AC_temperature; - gr_float *SiO2_temperature; - gr_float *MgO_temperature; - gr_float *FeS_temperature; - gr_float *Al2O3_temperature; - gr_float *ref_org_temperature; - gr_float *vol_org_temperature; - gr_float *H2O_ice_temperature; + gr_float *SiM_dust_temperature; + gr_float *FeM_dust_temperature; + gr_float *Mg2SiO4_dust_temperature; + gr_float *MgSiO3_dust_temperature; + gr_float *Fe3O4_dust_temperature; + gr_float *AC_dust_temperature; + gr_float *SiO2_dust_temperature; + gr_float *MgO_dust_temperature; + gr_float *FeS_dust_temperature; + gr_float *Al2O3_dust_temperature; + gr_float *ref_org_dust_temperature; + gr_float *vol_org_dust_temperature; + gr_float *H2O_ice_dust_temperature; } grackle_field_data; diff --git a/src/python/pygrackle/fluid_container.py b/src/python/pygrackle/fluid_container.py index f7c902e1..fa3bfb99 100644 --- a/src/python/pygrackle/fluid_container.py +++ b/src/python/pygrackle/fluid_container.py @@ -128,6 +128,8 @@ "pressure", "temperature"] +_indirectly_calculated_fields = {} + # These are calculated by the FluidContainer as # combinations of other fields. They do not # require pre-allocated memory. @@ -219,9 +221,13 @@ _dust_densities = {idust: [f"{spec}_dust_density" for spec in _dust_species[idust]] for idust in _dust_species} -_dust_temperatures = {idust: [f"{spec}_temperature" +_dust_temperatures = {idust: [f"{spec}_dust_temperature" for spec in _dust_species[idust]] for idust in _dust_species} +_indirectly_calculated_fields.update( + {field: "calculate_dust_temperature" + for field in _dust_temperatures[max(_dust_temperatures.keys())]} +) _metal_yield_densities = \ ["local_ISM_metal_density", @@ -504,13 +510,26 @@ def finalize_data(self, data=None): data = self all_fields = self.all_fields + # for indirectly calculated fields, we get more than one field from a call. + # keep a list of what we've called so we don't have to call them again. + called = [] + # call all calculate functions for field in _required_calculated_fields(self.chemistry_data) + \ _fc_calculated_fields: - func = getattr(self, f"calculate_{field}", None) + + if field in _indirectly_calculated_fields: + fname = _indirectly_calculated_fields[field] + else: + fname = f"calculate_{field}" + + func = getattr(self, fname, None) if func is None: raise RuntimeError(f"No function for calculating {field}.") - func() + + if fname not in called: + func() + called.append(fname) else: all_fields = data.keys() diff --git a/src/python/pygrackle/grackle_defs.pxd b/src/python/pygrackle/grackle_defs.pxd index bc85865b..c62b56a5 100644 --- a/src/python/pygrackle/grackle_defs.pxd +++ b/src/python/pygrackle/grackle_defs.pxd @@ -136,12 +136,19 @@ cdef extern from "grackle_types.h": int *grid_end; gr_float grid_dx; gr_float *density; + gr_float *internal_energy; + gr_float *x_velocity; + gr_float *y_velocity; + gr_float *z_velocity; + gr_float *metal_density; + gr_float *dust_density; + gr_float *e_density; gr_float *HI_density; gr_float *HII_density; - gr_float *HM_density; gr_float *HeI_density; gr_float *HeII_density; gr_float *HeIII_density; + gr_float *HM_density; gr_float *H2I_density; gr_float *H2II_density; gr_float *DI_density; @@ -186,9 +193,6 @@ cdef extern from "grackle_types.h": gr_float *ref_org_dust_density; gr_float *vol_org_dust_density; gr_float *H2O_ice_dust_density; - gr_float *e_density; - gr_float *metal_density; - gr_float *dust_density; gr_float *local_ISM_metal_density; gr_float *ccsn13_metal_density; gr_float *ccsn20_metal_density; @@ -201,10 +205,6 @@ cdef extern from "grackle_types.h": gr_float *pisn170_metal_density; gr_float *pisn200_metal_density; gr_float *y19_metal_density; - gr_float *internal_energy; - gr_float *x_velocity; - gr_float *y_velocity; - gr_float *z_velocity; gr_float *volumetric_heating_rate; gr_float *specific_heating_rate; gr_float *temperature_floor; @@ -222,19 +222,19 @@ cdef extern from "grackle_types.h": gr_float *H2_self_shielding_length; gr_float *H2_custom_shielding_factor; gr_float *isrf_habing; - gr_float *SiM_temperature; - gr_float *FeM_temperature; - gr_float *Mg2SiO4_temperature; - gr_float *MgSiO3_temperature; - gr_float *Fe3O4_temperature; - gr_float *AC_temperature; - gr_float *SiO2_temperature; - gr_float *MgO_temperature; - gr_float *FeS_temperature; - gr_float *Al2O3_temperature; - gr_float *ref_org_temperature; - gr_float *vol_org_temperature; - gr_float *H2O_ice_temperature; + gr_float *SiM_dust_temperature; + gr_float *FeM_dust_temperature; + gr_float *Mg2SiO4_dust_temperature; + gr_float *MgSiO3_dust_temperature; + gr_float *Fe3O4_dust_temperature; + gr_float *AC_dust_temperature; + gr_float *SiO2_dust_temperature; + gr_float *MgO_dust_temperature; + gr_float *FeS_dust_temperature; + gr_float *Al2O3_dust_temperature; + gr_float *ref_org_dust_temperature; + gr_float *vol_org_dust_temperature; + gr_float *H2O_ice_dust_temperature; ctypedef struct c_grackle_version "grackle_version": const char* version; diff --git a/src/python/pygrackle/grackle_wrapper.pyx b/src/python/pygrackle/grackle_wrapper.pyx index 2e88f080..4b0de8c8 100644 --- a/src/python/pygrackle/grackle_wrapper.pyx +++ b/src/python/pygrackle/grackle_wrapper.pyx @@ -823,19 +823,19 @@ cdef c_field_data setup_field_data(object fc, int[::1] buf, my_fields.H2_custom_shielding_factor = get_field(fc, "H2_custom_shielding_factor") my_fields.isrf_habing = get_field(fc, "isrf_habing") - my_fields.SiM_temperature = get_field(fc, "SiM_temperature") - my_fields.FeM_temperature = get_field(fc, "FeM_temperature") - my_fields.Mg2SiO4_temperature = get_field(fc, "Mg2SiO4_temperature") - my_fields.MgSiO3_temperature = get_field(fc, "MgSiO3_temperature") - my_fields.Fe3O4_temperature = get_field(fc, "Fe3O4_temperature") - my_fields.AC_temperature = get_field(fc, "AC_temperature") - my_fields.SiO2_temperature = get_field(fc, "SiO2_temperature") - my_fields.MgO_temperature = get_field(fc, "MgO_temperature") - my_fields.FeS_temperature = get_field(fc, "FeS_temperature") - my_fields.Al2O3_temperature = get_field(fc, "Al2O3_temperature") - my_fields.ref_org_temperature = get_field(fc, "ref_org_temperature") - my_fields.vol_org_temperature = get_field(fc, "vol_org_temperature") - my_fields.H2O_ice_temperature = get_field(fc, "H2O_ice_temperature") + my_fields.SiM_dust_temperature = get_field(fc, "SiM_dust_temperature") + my_fields.FeM_dust_temperature = get_field(fc, "FeM_dust_temperature") + my_fields.Mg2SiO4_dust_temperature = get_field(fc, "Mg2SiO4_dust_temperature") + my_fields.MgSiO3_dust_temperature = get_field(fc, "MgSiO3_dust_temperature") + my_fields.Fe3O4_dust_temperature = get_field(fc, "Fe3O4_dust_temperature") + my_fields.AC_dust_temperature = get_field(fc, "AC_dust_temperature") + my_fields.SiO2_dust_temperature = get_field(fc, "SiO2_dust_temperature") + my_fields.MgO_dust_temperature = get_field(fc, "MgO_dust_temperature") + my_fields.FeS_dust_temperature = get_field(fc, "FeS_dust_temperature") + my_fields.Al2O3_dust_temperature = get_field(fc, "Al2O3_dust_temperature") + my_fields.ref_org_dust_temperature = get_field(fc, "ref_org_dust_temperature") + my_fields.vol_org_dust_temperature = get_field(fc, "vol_org_dust_temperature") + my_fields.H2O_ice_dust_temperature = get_field(fc, "H2O_ice_dust_temperature") return my_fields diff --git a/src/python/pygrackle/utilities/evolve.py b/src/python/pygrackle/utilities/evolve.py index c284172e..354092a6 100644 --- a/src/python/pygrackle/utilities/evolve.py +++ b/src/python/pygrackle/utilities/evolve.py @@ -14,10 +14,14 @@ from collections import defaultdict import numpy as np +from pygrackle.fluid_container import _indirectly_calculated_fields + from .physical_constants import \ gravitational_constant_cgs, \ sec_per_year + + def evolve_freefall(fc, final_density, safety_factor=0.01, include_pressure=True): my_chemistry = fc.chemistry_data @@ -148,12 +152,25 @@ def add_to_data(fc, data, extra=None): Add current fluid container values to the data structure. """ + # for indirectly calculated fields, we get more than one field from a call. + # keep a list of what we've called so we don't have to call them again. + called = [] + for field in fc.all_fields: if field not in fc.input_fields: - func = getattr(fc, f"calculate_{field}") + if field in _indirectly_calculated_fields: + fname = _indirectly_calculated_fields[field] + else: + fname = f"calculate_{field}" + + func = getattr(fc, fname, None) if func is None: raise RuntimeError(f"No function for calculating {field}.") - func() + + if fname not in called: + func() + called.append(fname) + data[field].append(fc[field].copy()) if extra is not None: From 41ed4bb72805d0b0a2d9e886148a887b20d065e1 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 30 Aug 2024 14:31:00 +0100 Subject: [PATCH 087/151] Put primordial continuum opacity inside runtime parameter. --- src/clib/calculate_cooling_time.c | 3 ++- src/clib/cool1d_multi_g.F | 17 ++++++++++++++--- src/clib/cool_multi_time_g.F | 6 +++--- src/clib/grackle_chemistry_data_fields.def | 3 +++ src/clib/initialize_rates.c | 5 ++++- src/clib/solve_chemistry.c | 3 ++- src/clib/solve_rate_cool_g.F | 6 +++--- src/include/grackle_chemistry_data.h | 3 +++ 8 files changed, 34 insertions(+), 12 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 26d0ada3..9dfd0ee5 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -76,7 +76,7 @@ extern void FORTRAN_NAME(cool_multi_time_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iTfloor, gr_float *Tfloor_scalar, gr_float *Tfloor, - int *imchem, int *igrgr, + int *imchem, int *igrgr, int *ipcont, gr_float *DM, gr_float *HDII, gr_float *HeHII, gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2, gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2, @@ -348,6 +348,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->temperature_floor, &my_chemistry->metal_chemistry, &my_chemistry->grain_growth, + &my_chemistry->use_primordial_continuum_opacity, my_fields->DM_density, my_fields->HDII_density, my_fields->HeHII_density, diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 24e48c0b..fa82e8c2 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -45,7 +45,7 @@ subroutine cool1d_multi_g( & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, & itmask - & , imchem, igrgr + & , imchem, igrgr, ipcont & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -140,7 +140,7 @@ subroutine cool1d_multi_g( & imetal, igammah, ih2optical, iciecool, clnew, & iVheat, iMheat, iTfloor, iradtrans, iradshield, & iisrffield - & ,imchem, igrgr + & ,imchem, igrgr, ipcont real*8 aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, @@ -1435,10 +1435,12 @@ subroutine cool1d_multi_g( ! Compute continuum opacity + if ( ipcont .eq. 1 ) then + do i = is+1, ie+1 if ( itmask(i) ) then - !! primordial continuum opscity !! + !! primordial continuum opacity !! call interpolate_2D_g( & logrho(i), logT(i), int8(alphap_N), alphap_D, alphap_dD, & alphap_T, alphap_dT, int8(alphap_Size), @@ -1447,6 +1449,15 @@ subroutine cool1d_multi_g( endif enddo + else + do i = is+1, ie+1 + if ( itmask(i) ) then + alpha(i) = 0. + endif + enddo + + endif + ! Add dust opacity. ! if (idspecies .eq. 0), dust opacity is overestimated at Td > 50 K ! We better not include dust opacity. diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 0e79f577..ef9d342f 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -33,7 +33,7 @@ subroutine cool_multi_time_g( & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor - & , imchem, igrgr + & , imchem, igrgr, ipcont & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -126,7 +126,7 @@ subroutine cool_multi_time_g( & idustfield, idustrec, igammah, ih2optical, iciecool, & clnew, iVheat, iMheat, iTfloor, iradtrans, iradshield, & iisrffield - & ,imchem, igrgr + & ,imchem, igrgr, ipcont real*8 aye, temstart, temend, & utem, uxyz, uaye, urho, utim, @@ -509,7 +509,7 @@ subroutine cool_multi_time_g( & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, itmask - & , imchem, igrgr + & , imchem, igrgr, ipcont & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index d3520cef..89b3268b 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -254,6 +254,9 @@ ENTRY(collisional_ionisation_rates, INT, 1) //Collisional ionisation ENTRY(recombination_cooling_rates, INT, 1) //Recombination cooling ENTRY(bremsstrahlung_cooling_rates, INT, 1) //Bremsstrahlung cooling +/* flag to add primordial continuum opacity */ +ENTRY(use_primordial_continuum_opacity, INT, FALSE) + /* flags for alternative rate calculations */ ENTRY(use_stancil_lepp_dalgarno_1998, INT, FALSE) //Alternative calculation scheme for k50-k56 ENTRY(use_omukai_gas_grain, INT, FALSE) //Alternative calculation scheme for gas_grain diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 0aa9cd2d..58256150 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -363,6 +363,10 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra my_rates->alphap_N = calloc(2, sizeof(int)); my_rates->gr_N = calloc(2, sizeof(int)); + if (my_chemistry->use_primordial_continuum_opacity == 1) { + initialize_primordial_opacity(my_chemistry, my_rates); + } + //* 3) Units for radiative transfer coefficients are 1/[time]. //* Compute rates for primordial chemistry. @@ -507,7 +511,6 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra // They should be moved someday. initialize_cooling_rate_H2(my_chemistry, my_rates, coolingUnits); initialize_cooling_rate_HD(my_chemistry, my_rates, coolingUnits); - initialize_primordial_opacity(my_chemistry, my_rates); //* f) HD cooling. diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index e1bedcb8..05d7ff44 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -86,7 +86,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iTfloor, gr_float *Tfloor_scalar, gr_float *Tfloor, - int *imchem, int *igrgr, + int *imchem, int *igrgr, int *ipcont, gr_float *DM, gr_float *HDII, gr_float *HeHII, gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2, gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2, @@ -438,6 +438,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_fields->temperature_floor, &my_chemistry->metal_chemistry, &my_chemistry->grain_growth, + &my_chemistry->use_primordial_continuum_opacity, my_fields->DM_density, my_fields->HDII_density, my_fields->HeHII_density, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index bdc85a79..1033a089 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -46,7 +46,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, - & imchem, igrgr + & imchem, igrgr, ipcont & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -251,7 +251,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & ndratec, clnew, iVheat, iMheat, iTfloor, & iH2shield, iradshield, & iradtrans, iradcoupled, iradstep, irt_honly, - & imchem, igrgr, + & imchem, igrgr, ipcont, & iisrffield, iH2shieldcustom, ierr, itmax, exititmax real*8 dx, dt, aye, temstart, temend, gamma, @@ -839,7 +839,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, itmask - & , imchem, igrgr + & , imchem, igrgr, ipcont & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 858db972..e05adc09 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -220,6 +220,9 @@ typedef struct int recombination_cooling_rates; //Recombination cooling int bremsstrahlung_cooling_rates; //Bremsstrahlung cooling + /* flag to add primordial continuum opacity */ + int use_primordial_continuum_opacity; + /* flags for alternative rate calculations */ int use_stancil_lepp_dalgarno_1998; //Alternative calculation scheme for k50-k56 int use_omukai_gas_grain; //Alternative calculation scheme for gas_grain From 756c7eadd1a80236f2a8872ca1dbd67527892afb Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 14:17:02 +0100 Subject: [PATCH 088/151] Add missing arguments to cool1d_multi call. --- src/clib/cool1d_multi_g.F | 2 +- src/clib/lookup_cool_rates0d.F | 15 +++++++++------ src/clib/solve_rate_cool_g.F | 6 ++++-- 3 files changed, 14 insertions(+), 9 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index fa82e8c2..f2a692c7 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1861,7 +1861,7 @@ subroutine cool1d_multi_g( ! CI lognhat = logCI(i) - logdvdr(i) - + call interpolate_3D_g( & lognhat, logT(i), logH(i), int8(LCI_N), & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 628cb35e..13c2d7b3 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -42,6 +42,7 @@ subroutine lookup_cool_rates0d(output, dtit, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, + & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, & ithreebody, anydust, iH2shield, & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, @@ -55,7 +56,7 @@ subroutine lookup_cool_rates0d(output, dtit, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI, kphHeI, kphHeII, kdissH2I, & photogamma, xH2shield, chunit, itmask - & , imchem, igrgr + & , imchem, igrgr, ipcont & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -136,21 +137,22 @@ subroutine lookup_cool_rates0d(output, dtit, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, idustfield, idustrec, & igammah, ih2optical, iciecool, ithreebody, - & ndratec, clnew, iVheat, iMheat, iH2shield, iradshield, + & ndratec, clnew, iVheat, iMheat, iTfloor, + & iH2shield, iradshield, & iradtrans, irt_honly, iisrffield - & ,imchem, igrgr + & ,imchem, igrgr, ipcont logical itmask, anydust real*8 dx_cgs, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, z_solar, - & fgr, dtemstart, dtemend, clEleFra + & fgr, dtemstart, dtemend, clEleFra, Tfloor_scalar ! Density, energy and velocity fields fields integer, parameter :: i_eng = 52 real*8 dsp(i_eng), dspdot(i_eng) R_PREC d, e, u, v, w, & metal, dust, - & Vheat, Mheat + & Vheat, Mheat, Tfloor R_PREC metal_loc & , metal_C13 , metal_C20 & , metal_C25 , metal_C30 @@ -543,8 +545,9 @@ subroutine lookup_cool_rates0d(output, dtit, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, + & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, itmask - & , imchem, igrgr + & , imchem, igrgr, ipcont & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 1033a089..4ce2e1eb 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1609,6 +1609,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), + & iTfloor, Tfloor_scalar, Tfloor(i,j,k), & iisrffield, isrf_habing, & ithreebody, anydust, iH2shield, & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, @@ -1622,7 +1623,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) - & , imchem, igrgr + & , imchem, igrgr, ipcont & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -1743,6 +1744,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), + & iTfloor, Tfloor_scalar, Tfloor(i,j,k), & iisrffield, isrf_habing, & ithreebody, anydust, iH2shield, & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, @@ -1756,7 +1758,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) - & , imchem, igrgr + & , imchem, igrgr, ipcont & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a From 5abc24f786dff26af063a9335e74995329407272 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 14:58:21 +0100 Subject: [PATCH 089/151] Always calculate metallicity and use it in place of metal divided by density to avoid segfaults. --- src/clib/cool1d_multi_g.F | 6 ++++++ src/clib/solve_rate_cool_g.F | 4 ++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index f2a692c7..f971f0ee 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -572,6 +572,12 @@ subroutine cool1d_multi_g( metallicity(i) = metal(i,j,k) / d(i,j,k) / z_solar endif enddo + else + do i = is+1, ie+1 + if ( itmask(i) ) then + metallicity(i) = tiny + endif + enddo endif do i = is+1, ie+1 diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 4ce2e1eb..b060cfd7 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1036,9 +1036,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if ( ( (imetal .eq. 0) & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) & .or. ( (imetal .eq. 1) - & .and. ( ( (metal(i,j,k) .le. 1.e-9_DKIND * d(i,j,k)) + & .and. ( ( (metallicity(i) .le. 1.e-9_DKIND * z_solar) & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) - & .or. ( (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) + & .or. ( (metallicity(i) .gt. 1.e-9_DKIND * z_solar) & .and. (d(i,j,k)*dom .lt. 1.e6_DKIND) ) ) ) ) then itmask_nr(i) = .false. else From 3d9d09875c815f1e6b7af8357be4f609b99ab21c Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 14:58:47 +0100 Subject: [PATCH 090/151] Move some rates into the correct if statement. --- src/clib/initialize_rates.c | 31 ++++++++++++++----------------- 1 file changed, 14 insertions(+), 17 deletions(-) diff --git a/src/clib/initialize_rates.c b/src/clib/initialize_rates.c index 58256150..af5a7b6e 100644 --- a/src/clib/initialize_rates.c +++ b/src/clib/initialize_rates.c @@ -539,7 +539,20 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra //Electron recombination onto dust grains. //(Equation 9, Wolfire et al., 1995) - add_reaction_rate(&my_rates->regr, regr_rate, coolingUnits, my_chemistry); + add_reaction_rate(&my_rates->regr, regr_rate, coolingUnits, my_chemistry); + + //H2 formation on dust grains with C and S compositions + add_h2dust_C_reaction_rate(&my_rates->h2dustC, kUnit, my_chemistry); + add_h2dust_S_reaction_rate(&my_rates->h2dustS, kUnit, my_chemistry); + + //Heating of dust by interstellar radiation field, with an arbitrary grain size distribution + add_scalar_reaction_rate(&my_rates->gamma_isrf2, gamma_isrf2_rate, coolingUnits, my_chemistry); + + //Gas-grain energy transfer, with an arbitrary grain size distribution + add_reaction_rate(&my_rates->gas_grain2, gasGrain2_rate, coolingUnits, my_chemistry); + + //Grain growth rate + add_reaction_rate(&my_rates->grain_growth_rate, grain_growth_rate, kUnit, my_chemistry); }//End of anyDust if-statement. @@ -555,22 +568,6 @@ int initialize_rates(chemistry_data *my_chemistry, chemistry_data_storage *my_ra //(Equation B15, Krumholz, 2014) add_scalar_reaction_rate(&my_rates->gamma_isrf, gamma_isrf_rate, coolingUnits, my_chemistry); - //* This handles all primordial_chemistry == 4 rates - if (my_chemistry->primordial_chemistry >= 4){ - //H2 formation on dust grains with C and S compositions - add_h2dust_C_reaction_rate(&my_rates->h2dustC, kUnit, my_chemistry); - add_h2dust_S_reaction_rate(&my_rates->h2dustS, kUnit, my_chemistry); - - //Heating of dust by interstellar radiation field, with an arbitrary grain size distribution - add_scalar_reaction_rate(&my_rates->gamma_isrf2, gamma_isrf2_rate, coolingUnits, my_chemistry); - - //Gas-grain energy transfer, with an arbitrary grain size distribution - add_reaction_rate(&my_rates->gas_grain2, gasGrain2_rate, coolingUnits, my_chemistry); - - //Grain growth rate - add_reaction_rate(&my_rates->grain_growth_rate, grain_growth_rate, kUnit, my_chemistry); - } - /* Metal chemistry rates */ if (initialize_metal_chemistry_rates(my_chemistry, my_rates, my_units) == FAIL) { fprintf(stderr, "Error in initialize_metal_chemistry_rates.\n"); From d579b3c02e347ac7845990987fb7cbe0fc1f541a Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 16:34:00 +0100 Subject: [PATCH 091/151] Add h2_cooling_rate runtime parameter to choose H2 cooling rates. --- src/clib/calculate_cooling_time.c | 6 ++++-- src/clib/cool1d_multi_g.F | 4 ++-- src/clib/cool_multi_time_g.F | 5 +++-- src/clib/grackle_chemistry_data_fields.def | 1 + src/clib/lookup_cool_rates0d.F | 6 +++--- src/clib/solve_chemistry.c | 3 ++- src/clib/solve_rate_cool_g.F | 10 +++++----- src/include/grackle_chemistry_data.h | 1 + 8 files changed, 21 insertions(+), 15 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 9dfd0ee5..3a0a50f9 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -62,7 +62,7 @@ extern void FORTRAN_NAME(cool_multi_time_g)( int *iradshield, double *avgsighi, double *avgsighei, double *avgsigheii, double *k24, double *k26, int *iradtrans, double *photogamma, - int *ih2optical, int *iciecool, double *ciecoa, + int *ih2optical, int *iciecool, int *ih2cr, double *ciecoa, int *icmbTfloor, int *iClHeat, double *clEleFra, long long *priGridRank, long long *priGridDim, double *priPar1, double *priPar2, double *priPar3, @@ -313,7 +313,9 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->use_radiative_transfer, my_fields->RT_heating_rate, &my_chemistry->h2_optical_depth_approximation, - &my_chemistry->cie_cooling, my_rates->cieco, + &my_chemistry->cie_cooling, + &my_chemistry->h2_cooling_rate, + my_rates->cieco, &my_chemistry->cmb_temperature_floor, &my_chemistry->UVbackground, &my_chemistry->cloudy_electron_fraction_factor, diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index f971f0ee..de8418f9 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -33,7 +33,7 @@ subroutine cool1d_multi_g( & iradshield, avgsighi, avgsighei, & avgsigheii, & k24, k26, iradtrans, photogamma, - & ih2optical, iciecool, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -137,7 +137,7 @@ subroutine cool1d_multi_g( integer in, jn, kn, is, ie, j, k, nratec, idim, & iexpand, ih2co, ipiht, ispecies, imcool, & idust, idustall, idustfield, idustrec, - & imetal, igammah, ih2optical, iciecool, clnew, + & imetal, igammah, ih2optical, iciecool, ih2cr, clnew, & iVheat, iMheat, iTfloor, iradtrans, iradshield, & iisrffield & ,imchem, igrgr, ipcont diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index ef9d342f..8c531171 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -23,7 +23,7 @@ subroutine cool_multi_time_g( & h2ltea, gasgra, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, iradtrans, photogamma, - & ih2optical, iciecool, ciecoa, + & ih2optical, iciecool, ih2cr, ciecoa, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -124,6 +124,7 @@ subroutine cool_multi_time_g( & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, & idustfield, idustrec, igammah, ih2optical, iciecool, + & ih2cr, & clnew, iVheat, iMheat, iTfloor, iradtrans, iradshield, & iisrffield & ,imchem, igrgr, ipcont @@ -498,7 +499,7 @@ subroutine cool_multi_time_g( & gammaha_eff, gasgr_tdust, regr, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, iradtrans, photogamma, - & ih2optical, iciecool, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 89b3268b..0e93a7d2 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -135,6 +135,7 @@ ENTRY(use_temperature_floor, INT, 0) ENTRY(temperature_floor_scalar, DOUBLE, 0.0) /* additional chemistry solver parameters */ +ENTRY(h2_cooling_rate, INT, 0) ENTRY(three_body_rate, INT, 0) ENTRY(cie_cooling, INT, 0) ENTRY(h2_optical_depth_approximation, INT, 0) diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 13c2d7b3..76579cb3 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -33,7 +33,7 @@ subroutine lookup_cool_rates0d(output, dtit, & gammaha_eff, gasgr_tdust, regr, & iradshield, avgsighi, avgsighei, avgsigheii, & iradtrans, irt_honly, - & ih2optical, iciecool, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -136,7 +136,7 @@ subroutine lookup_cool_rates0d(output, dtit, integer output, nratec, nsp, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, idustfield, idustrec, - & igammah, ih2optical, iciecool, ithreebody, + & igammah, ih2optical, iciecool, ih2cr, ithreebody, & ndratec, clnew, iVheat, iMheat, iTfloor, & iH2shield, iradshield, & iradtrans, irt_honly, iisrffield @@ -536,7 +536,7 @@ subroutine lookup_cool_rates0d(output, dtit, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, & iradtrans, photogamma, - & ih2optical, iciecool, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 05d7ff44..c0179eb4 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -72,7 +72,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( gr_float *kphHI, gr_float *kphHeI, gr_float *kphHeII, gr_float *kdissH2I, gr_float *photogamma, gr_float *xH2shield, int *ierr, - int *ih2optical, int *iciecool, int *ithreebody, double *ciecoa, + int *ih2optical, int *iciecool, int *ithreebody, int *ih2cr, double *ciecoa, int *icmbTfloor, int *iClHeat, double *clEleFra, long long *priGridRank, long long *priGridDim, double *priPar1, double *priPar2, double *priPar3, @@ -403,6 +403,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->h2_optical_depth_approximation, &my_chemistry->cie_cooling, &my_chemistry->three_body_rate, + &my_chemistry->h2_cooling_rate, my_rates->cieco, &my_chemistry->cmb_temperature_floor, &my_chemistry->UVbackground, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index b060cfd7..0709692c 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -36,7 +36,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & irt_honly, kphHI, kphHeI, kphHeII, kdissH2I, & photogamma, xH2shield, & ierr, - & ih2optical, iciecool, ithreebody, ciecoa, + & ih2optical, iciecool, ithreebody, ih2cr, ciecoa, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -247,7 +247,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer icool, in, jn, kn, is, js, ks, ie, je, ke, nratec, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & ierror, imcool, idust, idustall, idustfield, idustrec, - & igammah, ih2optical, iciecool, ithreebody, + & igammah, ih2optical, iciecool, ithreebody, ih2cr, & ndratec, clnew, iVheat, iMheat, iTfloor, & iH2shield, iradshield, & iradtrans, iradcoupled, iradstep, irt_honly, @@ -828,7 +828,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, & iradtrans, photogamma, - & ih2optical, iciecool, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -1600,7 +1600,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & gammaha_eff(i), gasgr_tdust(i), regr(i), & iradshield, avgsighi, avgsighei, avgsigheii, & iradtrans, irt_honly, - & ih2optical, iciecool, ciecoa, cieco(i), + & ih2optical, iciecool, ih2cr, ciecoa, cieco(i), & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -1735,7 +1735,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & gammaha_eff(i), gasgr_tdust(i), regr(i), & iradshield, avgsighi, avgsighei, avgsigheii, & iradtrans, irt_honly, - & ih2optical, iciecool, ciecoa, cieco(i), + & ih2optical, iciecool, ih2cr, ciecoa, cieco(i), & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index e05adc09..e7633ed9 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -140,6 +140,7 @@ typedef struct double temperature_floor_scalar; /* additional chemistry solver parameters */ + int h2_cooling_rate; int three_body_rate; int cie_cooling; int h2_optical_depth_approximation; From 4b7b10031c93044e09579b5871882a8a29f01588 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 16:53:17 +0100 Subject: [PATCH 092/151] Implement H2 cooling rate runtime parameter. --- src/clib/cool1d_multi_g.F | 32 ++++++++++------------ src/clib/grackle_chemistry_data_fields.def | 9 +++++- src/include/grackle_chemistry_data.h | 9 +++++- 3 files changed, 30 insertions(+), 20 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index de8418f9..4686d848 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -769,12 +769,14 @@ subroutine cool1d_multi_g( enddo endif - + +#define USE_CHIAKI_WISE2019 + ! --- H2 cooling --- if (ispecies .gt. 1) then -#define USE_CHIAKI_WISE2019 -#ifdef USE_CHIAKI_WISE2019 +! Chiaki & Wise (2019) H2 cooling rate + if (ih2cr .eq. 3) then do i = is+1, ie+1 if ( itmask(i) ) then @@ -803,10 +805,10 @@ subroutine cool1d_multi_g( endif enddo -#else /* USE_CHIAKI_WISE2019 */ -#define USE_GLOVER_ABEL2008 -#ifdef USE_GLOVER_ABEL2008 +! Glover & Abel (2008) H2 cooling rate + else if (ih2cr .eq. 2) then + do i = is+1, ie+1 if ( itmask(i) ) then gaHI(i) = gaHIa(indixe(i)) + tdef(i) @@ -862,14 +864,9 @@ subroutine cool1d_multi_g( end if enddo -#else - -#define USE_GALLI_PALLA1999 -#define NO_OPTICAL_DEPTH_FUDGE -! Use the Galli and Palla (1999) cooling rates for molecular H. - -#ifdef USE_GALLI_PALLA1999 +! Galli & Palla (1998) H2 cooling rate + else if (ih2cr .eq. 1) then do i = is+1, ie+1 if ( itmask(i) ) then @@ -885,6 +882,7 @@ subroutine cool1d_multi_g( do i = is+1, ie+1 if ( itmask(i) ) then +#define NO_OPTICAL_DEPTH_FUDGE #ifdef OPTICAL_DEPTH_FUDGE nH2 = 0.5_DKIND*H2I(i,j,k) nother = (HeI(i,j,k) + HeII(i,j,k) + @@ -912,7 +910,8 @@ subroutine cool1d_multi_g( end if enddo -#else /* USE_GALLI_PALLA1999 */ +! Lepp & Shull (1983) H2 cooling rate + else if (ih2cr .eq. 0) then do i = is+1, ie+1 if ( itmask(i) ) then @@ -958,10 +957,7 @@ subroutine cool1d_multi_g( end if enddo -#endif /* USE_GALLI_PALLA1999 */ -#endif /* USE_GLOVER_ABEL2008 */ - -#endif /* USE_CHIAKI_WISE2019 */ + endif ! ih2cr c CIE c cooling from H2-H2 and He-H2 collisional induced emission comes diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 0e93a7d2..6bd0e9ff 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -134,8 +134,15 @@ ENTRY(use_temperature_floor, INT, 0) /* use to specify scalar temperature floor */ ENTRY(temperature_floor_scalar, DOUBLE, 0.0) +/* H2 cooling rate + * 0: Lepp & Shull (1983) + * 1: Galli & Palla (1998) + * 2: Glover & Abel (2008) + * 3: Chiaki & Wise (2019) + */ +ENTRY(h2_cooling_rate, INT, 2) + /* additional chemistry solver parameters */ -ENTRY(h2_cooling_rate, INT, 0) ENTRY(three_body_rate, INT, 0) ENTRY(cie_cooling, INT, 0) ENTRY(h2_optical_depth_approximation, INT, 0) diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index e7633ed9..229827a2 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -139,8 +139,15 @@ typedef struct double temperature_floor_scalar; - /* additional chemistry solver parameters */ + /* H2 cooling rate + * 0: Lepp & Shull (1983) + * 1: Galli & Palla (1998) + * 2: Glover & Abel (2008) + * 3: Chiaki & Wise (2019) + */ int h2_cooling_rate; + + /* additional chemistry solver parameters */ int three_body_rate; int cie_cooling; int h2_optical_depth_approximation; From 8ea49e706d28a5f95763d02256c97860d72b3908 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 17:14:12 +0100 Subject: [PATCH 093/151] Add hd_cooling_rate runtime parameter for HD cooling rate selection. --- src/clib/calculate_cooling_time.c | 3 ++- src/clib/cool1d_multi_g.F | 7 +++---- src/clib/cool_multi_time_g.F | 6 +++--- src/clib/grackle_chemistry_data_fields.def | 6 ++++++ src/clib/lookup_cool_rates0d.F | 6 +++--- src/clib/solve_chemistry.c | 4 +++- src/clib/solve_rate_cool_g.F | 11 ++++++----- src/include/grackle_chemistry_data.h | 6 ++++++ 8 files changed, 32 insertions(+), 17 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 3a0a50f9..2292fa84 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -62,7 +62,7 @@ extern void FORTRAN_NAME(cool_multi_time_g)( int *iradshield, double *avgsighi, double *avgsighei, double *avgsigheii, double *k24, double *k26, int *iradtrans, double *photogamma, - int *ih2optical, int *iciecool, int *ih2cr, double *ciecoa, + int *ih2optical, int *iciecool, int *ih2cr, int *ihdcr, double *ciecoa, int *icmbTfloor, int *iClHeat, double *clEleFra, long long *priGridRank, long long *priGridDim, double *priPar1, double *priPar2, double *priPar3, @@ -315,6 +315,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->h2_optical_depth_approximation, &my_chemistry->cie_cooling, &my_chemistry->h2_cooling_rate, + &my_chemistry->hd_cooling_rate, my_rates->cieco, &my_chemistry->cmb_temperature_floor, &my_chemistry->UVbackground, diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 4686d848..cbb22618 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -33,7 +33,7 @@ subroutine cool1d_multi_g( & iradshield, avgsighi, avgsighei, & avgsigheii, & k24, k26, iradtrans, photogamma, - & ih2optical, iciecool, ih2cr, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -137,7 +137,8 @@ subroutine cool1d_multi_g( integer in, jn, kn, is, ie, j, k, nratec, idim, & iexpand, ih2co, ipiht, ispecies, imcool, & idust, idustall, idustfield, idustrec, - & imetal, igammah, ih2optical, iciecool, ih2cr, clnew, + & imetal, igammah, ih2optical, iciecool, ih2cr, ihdcr, + & clnew, & iVheat, iMheat, iTfloor, iradtrans, iradshield, & iisrffield & ,imchem, igrgr, ipcont @@ -770,8 +771,6 @@ subroutine cool1d_multi_g( endif -#define USE_CHIAKI_WISE2019 - ! --- H2 cooling --- if (ispecies .gt. 1) then diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 8c531171..c43d1ade 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -23,7 +23,7 @@ subroutine cool_multi_time_g( & h2ltea, gasgra, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, iradtrans, photogamma, - & ih2optical, iciecool, ih2cr, ciecoa, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -124,7 +124,7 @@ subroutine cool_multi_time_g( & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, & idustfield, idustrec, igammah, ih2optical, iciecool, - & ih2cr, + & ih2cr, ihdcr, & clnew, iVheat, iMheat, iTfloor, iradtrans, iradshield, & iisrffield & ,imchem, igrgr, ipcont @@ -499,7 +499,7 @@ subroutine cool_multi_time_g( & gammaha_eff, gasgr_tdust, regr, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, iradtrans, photogamma, - & ih2optical, iciecool, ih2cr, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 6bd0e9ff..6a92af74 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -142,6 +142,12 @@ ENTRY(temperature_floor_scalar, DOUBLE, 0.0) */ ENTRY(h2_cooling_rate, INT, 2) +/* HD cooling rate + * 0: Coppola et al (2011) and Wrathmall, Gusdorf, & Flower (2007) + * 1: Chiaki & Wise (2019) + */ +ENTRY(hd_cooling_rate, INT, 0) + /* additional chemistry solver parameters */ ENTRY(three_body_rate, INT, 0) ENTRY(cie_cooling, INT, 0) diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 76579cb3..eca1fcae 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -33,7 +33,7 @@ subroutine lookup_cool_rates0d(output, dtit, & gammaha_eff, gasgr_tdust, regr, & iradshield, avgsighi, avgsighei, avgsigheii, & iradtrans, irt_honly, - & ih2optical, iciecool, ih2cr, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -136,7 +136,7 @@ subroutine lookup_cool_rates0d(output, dtit, integer output, nratec, nsp, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, idustfield, idustrec, - & igammah, ih2optical, iciecool, ih2cr, ithreebody, + & igammah, ih2optical, iciecool, ih2cr, ihdcr, ithreebody, & ndratec, clnew, iVheat, iMheat, iTfloor, & iH2shield, iradshield, & iradtrans, irt_honly, iisrffield @@ -536,7 +536,7 @@ subroutine lookup_cool_rates0d(output, dtit, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, & iradtrans, photogamma, - & ih2optical, iciecool, ih2cr, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index c0179eb4..9d2eeabe 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -72,7 +72,8 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( gr_float *kphHI, gr_float *kphHeI, gr_float *kphHeII, gr_float *kdissH2I, gr_float *photogamma, gr_float *xH2shield, int *ierr, - int *ih2optical, int *iciecool, int *ithreebody, int *ih2cr, double *ciecoa, + int *ih2optical, int *iciecool, int *ithreebody, int *ih2cr, int *ihdcr, + double *ciecoa, int *icmbTfloor, int *iClHeat, double *clEleFra, long long *priGridRank, long long *priGridDim, double *priPar1, double *priPar2, double *priPar3, @@ -404,6 +405,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->cie_cooling, &my_chemistry->three_body_rate, &my_chemistry->h2_cooling_rate, + &my_chemistry->hd_cooling_rate, my_rates->cieco, &my_chemistry->cmb_temperature_floor, &my_chemistry->UVbackground, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 0709692c..bfebcacb 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -36,7 +36,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & irt_honly, kphHI, kphHeI, kphHeII, kdissH2I, & photogamma, xH2shield, & ierr, - & ih2optical, iciecool, ithreebody, ih2cr, ciecoa, + & ih2optical, iciecool, ithreebody, ih2cr, ihdcr, + & ciecoa, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -247,7 +248,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, integer icool, in, jn, kn, is, js, ks, ie, je, ke, nratec, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & ierror, imcool, idust, idustall, idustfield, idustrec, - & igammah, ih2optical, iciecool, ithreebody, ih2cr, + & igammah, ih2optical, iciecool, ithreebody, ih2cr, ihdcr, & ndratec, clnew, iVheat, iMheat, iTfloor, & iH2shield, iradshield, & iradtrans, iradcoupled, iradstep, irt_honly, @@ -828,7 +829,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iradshield, avgsighi, avgsighei, avgsigheii, & k24, k26, & iradtrans, photogamma, - & ih2optical, iciecool, ih2cr, ciecoa, cieco, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco, & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -1600,7 +1601,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & gammaha_eff(i), gasgr_tdust(i), regr(i), & iradshield, avgsighi, avgsighei, avgsigheii, & iradtrans, irt_honly, - & ih2optical, iciecool, ih2cr, ciecoa, cieco(i), + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco(i), & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, @@ -1735,7 +1736,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & gammaha_eff(i), gasgr_tdust(i), regr(i), & iradshield, avgsighi, avgsighei, avgsigheii, & iradtrans, irt_honly, - & ih2optical, iciecool, ih2cr, ciecoa, cieco(i), + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco(i), & icmbTfloor, iClHeat, clEleFra, & priGridRank, priGridDim, & priPar1, priPar2, priPar3, priPar4, priPar5, diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 229827a2..2d052e4e 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -147,6 +147,12 @@ typedef struct */ int h2_cooling_rate; + /* HD cooling rate + * 0: Coppola et al (2011) and Wrathmall, Gusdorf, & Flower (2007) + * 1: Chiaki & Wise (2019) + */ + int hd_cooling_rate; + /* additional chemistry solver parameters */ int three_body_rate; int cie_cooling; From 760c5584ce979d3d2d59200035ba9275c7ab2fbc Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Mon, 2 Sep 2024 17:20:26 +0100 Subject: [PATCH 094/151] Implement hd cooling rate runtime option. --- src/clib/cool1d_multi_g.F | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index cbb22618..b8de4c1a 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -996,8 +996,10 @@ subroutine cool1d_multi_g( ! --- Cooling from HD --- if (ispecies .gt. 2) then -#define USE_CHIAKI_WISE2019 -#ifdef USE_CHIAKI_WISE2019 + +! Chiaki & Wise (2019) HD cooling rate + if (ihdcr .eq. 1 ) then + do i = is+1, ie+1 if ( itmask(i) ) then @@ -1025,7 +1027,10 @@ subroutine cool1d_multi_g( endif enddo -#else + +! Coppola et al (2011) and Wrathmall, Gusdorf, & Flower (2007) HD cooling rate + else if (ihdcr .eq. 0) then + do i = is+1, ie+1 if ( itmask(i) ) then c CMB cooling floor @@ -1056,7 +1061,8 @@ subroutine cool1d_multi_g( & (3._DKIND*dom) end if enddo -#endif /* USE_CHIAKI_WISE2019 */ + + endif ! ihdcr endif ! Iteration mask for metal-rich cells From b6fe1bf2aa1cc0b261fd4fd5fac5bd04b061b987 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 3 Sep 2024 12:22:02 +0100 Subject: [PATCH 095/151] Add runtime option to cie_cooling parameter to use Yoshida 2006 rates. --- src/clib/cool1d_multi_g.F | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index b8de4c1a..656488bc 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -976,19 +976,21 @@ subroutine cool1d_multi_g( tau = max(tau, 1.e-5_DKIND) ciefudge = ciefudge*min((1.-exp(-tau))/tau,1._DKIND) c ciefudge, which is applied to the continuum, is applied to edot -#define USE_YOSHIDA06 -#ifdef USE_YOSHIDA06 - cieY06(i) = cieY06a(indixe(i)) + tdef(i) - & *(cieY06a(indixe(i)+1) - cieY06a(indixe(i))) - LCIE(i) = - cieY06(i) * (H2I(i,j,k)/2.d0)**2 - edot(i) = edot(i) + LCIE(i) -#else edot(i) = ciefudge*(edot(i) - & H2I(i,j,k)*(d(i,j,k)*cieco(i))) -#endif /* USE_YOSHIDA06 */ endif endif enddo +c CIE H2 cooling using Yoshida et al. (2006) + else if (iciecool .eq. 2) then + do i = is+1, ie+1 + if (itmask(i)) then + cieY06(i) = cieY06a(indixe(i)) + tdef(i) + & *(cieY06a(indixe(i)+1) - cieY06a(indixe(i))) + LCIE(i) = - cieY06(i) * (H2I(i,j,k)/2.d0)**2 + edot(i) = edot(i) + LCIE(i) + endif + enddo endif endif From 6ebd34bd033dd4901e1127ad3a0d4203377be012 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 3 Sep 2024 14:18:52 +0100 Subject: [PATCH 096/151] Use float variable for toggling H2 cooling with ih2co parameter. --- src/clib/cool1d_multi_g.F | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 656488bc..f63cd0eb 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -223,7 +223,7 @@ subroutine cool1d_multi_g( & gphdl1, dom_inv, tau, ciefudge, & coolunit, dbase1, tbase1, xbase1, & nH2, nother, nSSh, nratio, nssh_he, nratio_he, - & fSShHI, fSShHeI, pe_eps, pe_X, grbeta + & fSShHI, fSShHeI, pe_eps, pe_X, grbeta, ih2cox integer itd ! Slice locals @@ -406,6 +406,9 @@ subroutine cool1d_multi_g( comp1 = compa * (1._DKIND + zr)**4 comp2 = 2.73_DKIND * (1._DKIND + zr) +! multiplicative factor for including/excluding H2 cooling + ih2cox = real(ih2co, DKIND) + ! Initialize edot do i = is+1, ie+1 @@ -800,7 +803,7 @@ subroutine cool1d_multi_g( LH2(i) = - (L - G) / dom * H2I(i,j,k)/2.d0 if (LH2(i) .ne. LH2(i)) LH2(i) = 0.d0 - edot(i) = edot(i) + LH2(i) + edot(i) = edot(i) + ih2cox*LH2(i) endif enddo @@ -858,7 +861,7 @@ subroutine cool1d_multi_g( & + gael(i) * de(i,j,k) c gphdl1 = gphdl(i)/dom gphdl1 = h2lte(i)/dom - edot(i) = edot(i) - real(ih2co, DKIND)*fudge*H2I(i,j,k)* + edot(i) = edot(i) - ih2cox*fudge*H2I(i,j,k)* & h2lte(i)/(1._DKIND + gphdl1/galdl(i)) / (2._DKIND*dom) end if @@ -903,7 +906,7 @@ subroutine cool1d_multi_g( fudge = 1._DKIND endif gphdl1 = gphdl(i)/(HI(i,j,k)*dom) - edot(i) = edot(i) - real(ih2co, DKIND)*fudge*H2I(i,j,k)* + edot(i) = edot(i) - ih2cox*fudge*H2I(i,j,k)* & gphdl(i)/(1._DKIND + gphdl1/gpldl(i)) / (2._DKIND*dom) end if @@ -949,7 +952,7 @@ subroutine cool1d_multi_g( fudge = min(fudge, 1._DKIND) #endif /* OPTICAL_DEPTH_FUDGE */ - edot(i) = edot(i) - real(ih2co, DKIND)*fudge*H2I(i,j,k)*( + edot(i) = edot(i) - ih2cox*fudge*H2I(i,j,k)*( & vibh(i)/(1._DKIND+vibh(i)/max( vibl ,tiny)) + & roth(i)/(1._DKIND+roth(i)/max(qq*rotl(i),tiny)) & )/2._DKIND/dom From dec7ddd2230308227b96194d54763063e35ce679 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 3 Sep 2024 14:51:06 +0100 Subject: [PATCH 097/151] Flesh out comments for parameters in headers. --- src/clib/grackle_chemistry_data_fields.def | 17 ++++++++++++++++- src/include/grackle_chemistry_data.h | 18 +++++++++++++++++- 2 files changed, 33 insertions(+), 2 deletions(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 6a92af74..be9b2d3a 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -148,9 +148,24 @@ ENTRY(h2_cooling_rate, INT, 2) */ ENTRY(hd_cooling_rate, INT, 0) -/* additional chemistry solver parameters */ +/* H2 formation from 3-body reactions + * 0: Abel, Bryan & Norman (2002) + * 1: Palla, Salpeter & Stahler (1983) + * 2: Cohen & Westberg (1983) + * 3: Flower & Harris (2007) + * 4: Glover (2008) + * 5: Forrey (2013) + */ ENTRY(three_body_rate, INT, 0) + +/* H2 collisionally-induced emission cooling + * 0: off + * 1: Ripamonti & Abel (2003) + * 2: Yoshida et al. (2006) + */ ENTRY(cie_cooling, INT, 0) + +/* H2 cooling attenuation from Ripamonti & Abel (2004) */ ENTRY(h2_optical_depth_approximation, INT, 0) /* flag for H2 cooling (0-off/1-on) */ diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 2d052e4e..46bd7c06 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -153,10 +153,26 @@ typedef struct */ int hd_cooling_rate; - /* additional chemistry solver parameters */ + /* H2 formation from 3-body reactions + * 0: Abel, Bryan & Norman (2002) + * 1: Palla, Salpeter & Stahler (1983) + * 2: Cohen & Westberg (1983) + * 3: Flower & Harris (2007) + * 4: Glover (2008) + * 5: Forrey (2013) + */ int three_body_rate; + + /* H2 collisionally-induced emission cooling + * 0: off + * 1: Ripamonti & Abel (2003) + * 2: Yoshida et al. (2006) + */ int cie_cooling; + + /* H2 cooling attenuation from Ripamonti & Abel (2004) */ int h2_optical_depth_approximation; + int ih2co; // flag for H2 cooling (0-off/1-on) int ipiht; // flag for photoionization cooling double HydrogenFractionByMass; From 0692eaa310df5420a8049063b0818201fb83205b Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 5 Sep 2024 14:31:11 +0100 Subject: [PATCH 098/151] Change use_stancil_lepp_dalgarno_1998 parameter to hd_reaction_rates. --- src/clib/grackle_chemistry_data_fields.def | 7 +- src/clib/rate_functions.c | 183 +++++++++++++-------- src/include/grackle_chemistry_data.h | 7 +- 3 files changed, 125 insertions(+), 72 deletions(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index be9b2d3a..0357eb7c 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -286,8 +286,13 @@ ENTRY(bremsstrahlung_cooling_rates, INT, 1) //Bremsstrahlung cooling /* flag to add primordial continuum opacity */ ENTRY(use_primordial_continuum_opacity, INT, FALSE) +/* Alternative rates for HD-related reactions (k50-k56) + * 0: multiple sources (see rate_functions.c for details) + * 1: Stancil, Lepp & Dalgarno (1998) + */ +ENTRY(hd_reaction_rates, INT, 0) + /* flags for alternative rate calculations */ -ENTRY(use_stancil_lepp_dalgarno_1998, INT, FALSE) //Alternative calculation scheme for k50-k56 ENTRY(use_omukai_gas_grain, INT, FALSE) //Alternative calculation scheme for gas_grain ENTRY(use_uniform_grain_dist_gamma_isrf, INT, FALSE) //Alternative calculation scheme for gamma_isrf diff --git a/src/clib/rate_functions.c b/src/clib/rate_functions.c index 0a4690ae..bc6899a0 100644 --- a/src/clib/rate_functions.c +++ b/src/clib/rate_functions.c @@ -243,7 +243,7 @@ double k11_rate(double T, double units, chemistry_data *my_chemistry) } else { fprintf(stderr, "k11_rate flag set to unknown value. This must be either 1 \ or 2 but was set to %d \n", my_chemistry->h2_charge_exchange_rate); - exit(0); + exit(1); } } else { k11 = tiny; @@ -319,7 +319,7 @@ double k13_rate(double T, double units, chemistry_data *my_chemistry) default: fprintf(stderr, "three_body_rate has been set to an unknown value: %d \n", my_chemistry->three_body_rate); - exit(0); + exit(1); } return k13 / units; } @@ -399,7 +399,7 @@ void _k13dd_rate(double T, int idt, double units, double *k13dd_results, chemist } else { //Print error message if value of idt is invalid and return failure. fprintf(stderr, "idt has been set to an unknown value. Expected 0 or 1, received %d \n", idt); - exit(0); + exit(1); } //Define log10 of the temperature for convenience in the following calculations. @@ -593,7 +593,7 @@ double k22_rate(double T, double units, chemistry_data *my_chemistry) default: fprintf(stderr, "three_body_rate has been set to an unknown value: %d \n", my_chemistry->three_body_rate); - exit(0); + exit(1); } return k22 / units; } @@ -610,108 +610,151 @@ double k23_rate(double T, double units, chemistry_data *my_chemistry) //Calculation of k50 (HII + DI --> HI + DII) double k50_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 1.0e-9 * exp(-41.0 / T) / units; - } else { - //Fit taken from Savin (2002) which is valid for T < 2e5 K. - //We extrapolate for higher temperatures. - if (T <= 2.0e5) { - return (2.0e-10 * pow(T, 0.402) * exp(-3.71e1/T) - - 3.31e-17 * pow(T, 1.48)) / units; - } else { - return 2.5e-8 * pow(T/2.0e5, 0.402) / units; - } + if (my_chemistry->hd_reaction_rates == 0) { + // Fit taken from Savin (2002) which is valid for T < 2e5 K. + // We extrapolate for higher temperatures. + if (T <= 2.0e5) { + return (2.0e-10 * pow(T, 0.402) * exp(-3.71e1/T) + - 3.31e-17 * pow(T, 1.48)) / units; } + else { + return 2.5e-8 * pow(T/2.0e5, 0.402) / units; + } + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 1.0e-9 * exp(-41.0 / T) / units; + } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k51 (HI + DII --> HII + DI) double k51_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 1.0e-9 / units; - } else { - // Fit taken from Savin (2002) which is valid for T < 2e5 K. - return (2.06e-10 * pow(T, 0.396) * exp(-3.30e1/T) - + 2.03e-9 * pow(T, -0.332)) / units; - } + if (my_chemistry->hd_reaction_rates == 0) { + // Fit taken from Savin (2002) which is valid for T < 2e5 K. + return (2.06e-10 * pow(T, 0.396) * exp(-3.30e1/T) + + 2.03e-9 * pow(T, -0.332)) / units; + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 1.0e-9 / units; + } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k52 (H2I + DII --> HDI + HII) double k52_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 2.1e-9 / units; + if (my_chemistry->hd_reaction_rates == 0) { + // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). + // If T > 1e4 K use fixed value for k52 to avoid numerical issues with fitting function. + // In this limit this reaction is not expected to be important anyway. + if (T <= 1e4) { + return 1.0e-9 * (0.417 + 0.846 * log10(T) - 0.137 * pow(log10(T), 2)) / units; } else { - // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). - // If T > 1e4 K use fixed value for k52 to avoid numerical issues with fitting function. - // In this limit this reaction is not expected to be important anyway. - if (T <= 1e4) { - return 1.0e-9 * (0.417 + 0.846 * log10(T) - 0.137 * pow(log10(T), 2)) / units; - } else { - return 1.609e-9 / units; - } + return 1.609e-9 / units; } + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 2.1e-9 / units; + } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k53 (HDI + HII --> H2I + DII) double k53_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 1.0e-9 * exp(-464.0 / T) / units; - } else { - // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). - return 1.1e-9 * exp(-4.88e2/T) / units; - } + if (my_chemistry->hd_reaction_rates == 0) { + // Fits from Galli & Palla (2002) to calculations by Gerlich (1982). + return 1.1e-9 * exp(-4.88e2/T) / units; + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 1.0e-9 * exp(-464.0 / T) / units; + } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k54 (H2I + DI --> HDI + HI) double k54_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 7.5e-11 * exp(-3820.0 / T) / units; + if (my_chemistry->hd_reaction_rates == 0) { + // Fit from Clark et al (2011), which is based on data in Mielke et al (2003). + if (T <= 2.0e3) { + return pow(1.0e1, (-5.64737e1 + 5.88886 * log10(T) + + 7.19692 * pow(log10(T), 2) + + 2.25069 * pow(log10(T), 3) + - 2.16903 * pow(log10(T), 4) + + 3.17887e-1 * pow(log10(T), 5))); } else { - // Fit from Clark et al (2011), which is based on data in Mielke et al (2003). - if (T <= 2.0e3) { - return pow(1.0e1, (-5.64737e1 + 5.88886 * log10(T) - + 7.19692 * pow(log10(T), 2) - + 2.25069 * pow(log10(T), 3) - - 2.16903 * pow(log10(T), 4) - + 3.17887e-1 * pow(log10(T), 5))); - } else { - return 3.17e-10 * exp(-5.207e3 / T); - } + return 3.17e-10 * exp(-5.207e3 / T); + } + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 7.5e-11 * exp(-3820.0 / T) / units; } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k55 (HDI + HI --> H2I + DI) double k55_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 7.5e-11 * exp(-4240.0 / T) / units; + if (my_chemistry->hd_reaction_rates == 0) { + // Fit from Galli & Palla (2002), which is based on Shavitt (1959). + // Fit has been modified at low temperature to avoid creating an + // anomalously large rate coefficient -- as suggested by Ripamonti (2007) + // and McGreer & Bryan (2008). + if (T <= 2.0e2) { + return 1.08e-22 / units; } else { - // Fit from Galli & Palla (2002), which is based on Shavitt (1959). - // Fit has been modified at low temperature to avoid creating an - // anomalously large rate coefficient -- as suggested by Ripamonti (2007) - // and McGreer & Bryan (2008). - if (T <= 2.0e2) { - return 1.08e-22 / units; - } else { - return 5.25e-11 * exp(-4.43e3/T + 1.739e5/pow(T, 2)) / units; - } + return 5.25e-11 * exp(-4.43e3/T + 1.739e5/pow(T, 2)) / units; } + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 7.5e-11 * exp(-4240.0 / T) / units; + } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k56 (DI + HM --> HDI + e) double k56_rate(double T, double units, chemistry_data *my_chemistry) { - if (my_chemistry->use_stancil_lepp_dalgarno_1998){ - return 1.5e-9 * pow(T / 3.0e2, -0.1) / units; - } else { - // This is the same as DM + HI --> HDI + e - // Measurements from Miller et al (2012) suggest there is no significant isotope effect - // for this reaction. - return k8_rate(T, units, my_chemistry); - } + if (my_chemistry->hd_reaction_rates == 0) { + // This is the same as DM + HI --> HDI + e + // Measurements from Miller et al (2012) suggest there is no significant isotope effect + // for this reaction. + return k8_rate(T, units, my_chemistry); + } + // Stancil, Lepp & Dalgarno (1998) + else if (my_chemistry->hd_reaction_rates == 1) { + return 1.5e-9 * pow(T / 3.0e2, -0.1) / units; + } + else { + fprintf(stderr, "hd_reaction_rates can only be 0 or 1.\n"); + exit(1); + } } //Calculation of k57 (HI + HI --> HII + HI + e) @@ -1112,7 +1155,7 @@ double GAHI_rate(double T, double units, chemistry_data *my_chemistry) } else { fprintf(stderr, "h2_h_cooling_rate must be 1 or 2, it has been set \ to %d \n", my_chemistry->h2_h_cooling_rate); - exit(0); + exit(1); } } diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 46bd7c06..29fe9af9 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -253,8 +253,13 @@ typedef struct /* flag to add primordial continuum opacity */ int use_primordial_continuum_opacity; + /* Alternative rates for HD-related reactions (k50-k56) + * 0: multiple sources (see rate_functions.c for details) + * 1: Stancil, Lepp & Dalgarno (1998) + */ + int hd_reaction_rates; + /* flags for alternative rate calculations */ - int use_stancil_lepp_dalgarno_1998; //Alternative calculation scheme for k50-k56 int use_omukai_gas_grain; //Alternative calculation scheme for gas_grain int use_uniform_grain_dist_gamma_isrf; //Alternative calculation scheme for gamma_isrf From 5400f61da045b1b9978bb479aa62ff0b13cd349f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 5 Sep 2024 14:43:47 +0100 Subject: [PATCH 099/151] Change use_omukai_gas_grain parameter to gas_grain_cooling_rate. --- src/clib/grackle_chemistry_data_fields.def | 7 ++- src/clib/rate_functions.c | 54 ++++++++++++---------- src/include/grackle_chemistry_data.h | 7 ++- 3 files changed, 41 insertions(+), 27 deletions(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 0357eb7c..0e1cb420 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -292,8 +292,13 @@ ENTRY(use_primordial_continuum_opacity, INT, FALSE) */ ENTRY(hd_reaction_rates, INT, 0) +/* Alternative gas-grain heat transfer rate. + * 0: Hollenbach & McKee (1989) + * 1: Omukai (2000) - see rate_functions.c for more details + */ +ENTRY(gas_grain_cooling_rate, INT, 0) + /* flags for alternative rate calculations */ -ENTRY(use_omukai_gas_grain, INT, FALSE) //Alternative calculation scheme for gas_grain ENTRY(use_uniform_grain_dist_gamma_isrf, INT, FALSE) //Alternative calculation scheme for gamma_isrf /* maximum number of subcycle iterations for solve_chemistry */ diff --git a/src/clib/rate_functions.c b/src/clib/rate_functions.c index bc6899a0..3b1948d8 100644 --- a/src/clib/rate_functions.c +++ b/src/clib/rate_functions.c @@ -1367,31 +1367,35 @@ double cieco_rate(double T, double units, chemistry_data *my_chemistry) //Calculation of gas_grain. double gasGrain_rate(double T, double units, chemistry_data *my_chemistry) { - double grain_coef; - double fgr = 0.009387; - if (my_chemistry->use_omukai_gas_grain){ - /* - The rate depends on mass fraction and size distributino of grains. - The heat transfer rate (Hollenbach & McKee 1989) is for MRN size - distribution from 0.01 um to 0.25 um. - The ISRF heating rate (Krumholz 2014) used here is for a uniform - grain size distribution (a = 0.17 um), and optical depth (Omukai 2000) - is for a MRN-like broken power-law. - GC racalculated these rates for Omukai's dust model. - */ - grain_coef = 2.57033e-32 * pow(1.033,-0.5) / fgr; - double f_vel = 0.5 / sqrt(2.0) + 0.0833333 / sqrt(4.0); - // Hollenbach & McKee (1989) considered the contribution of other species - // than protons and charged grains, but we now consider only H2 and He - // and neglect charged grains (Schneider et al. 2006). - return grain_coef * f_vel * pow(T, 0.5) / units; - } else { - //Calculate energy transfer from gas to dust grains (Equation 2.15, Hollenbach & McKee, 1989). - //Normalize to the HM89 dust-to-gas ratio. - grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; - - return grain_coef * pow(T, 0.5) * (1.0 - 0.8 * exp(-75.0 / T)) / units; - } + double grain_coef; + double fgr = 0.009387; + if (my_chemistry->gas_grain_cooling_rate == 0) { + //Calculate energy transfer from gas to dust grains (Equation 2.15, Hollenbach & McKee, 1989). + //Normalize to the HM89 dust-to-gas ratio. + grain_coef = 1.2e-31 * pow(1.0e3, -0.5) / fgr; + return grain_coef * pow(T, 0.5) * (1.0 - 0.8 * exp(-75.0 / T)) / units; + } + else if (my_chemistry->gas_grain_cooling_rate == 1) { + /* + The rate depends on mass fraction and size distributino of grains. + The heat transfer rate (Hollenbach & McKee 1989) is for MRN size + distribution from 0.01 um to 0.25 um. + The ISRF heating rate (Krumholz 2014) used here is for a uniform + grain size distribution (a = 0.17 um), and optical depth (Omukai 2000) + is for a MRN-like broken power-law. + GC racalculated these rates for Omukai's dust model. + */ + grain_coef = 2.57033e-32 * pow(1.033,-0.5) / fgr; + double f_vel = 0.5 / sqrt(2.0) + 0.0833333 / sqrt(4.0); + // Hollenbach & McKee (1989) considered the contribution of other species + // than protons and charged grains, but we now consider only H2 and He + // and neglect charged grains (Schneider et al. 2006). + return grain_coef * f_vel * pow(T, 0.5) / units; + } + else { + fprintf(stderr, "gas_grain_cooling_rate can only be 0 or 1.\n"); + exit(1); + } } //Calculation of gas_grain2. diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index 29fe9af9..db6d090d 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -259,8 +259,13 @@ typedef struct */ int hd_reaction_rates; + /* Alternative gas-grain heat transfer rate. + * 0: Hollenbach & McKee (1989) + * 1: Omukai (2000) - see rate_functions.c for more details + */ + int gas_grain_cooling_rate; + /* flags for alternative rate calculations */ - int use_omukai_gas_grain; //Alternative calculation scheme for gas_grain int use_uniform_grain_dist_gamma_isrf; //Alternative calculation scheme for gamma_isrf /* maximum number of subcycle iterations for solve_chemistry */ From bcae634b699c32cb495f812ba32094e1ff1e2de3 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 5 Sep 2024 15:08:03 +0100 Subject: [PATCH 100/151] Change use_uniform_grain_dist_gamma_isrf parameter to uniform_grain_isrf_heating_rate. --- src/clib/grackle_chemistry_data_fields.def | 10 +++++-- src/clib/rate_functions.c | 35 ++++++++++++---------- src/include/grackle_chemistry_data.h | 10 +++++-- 3 files changed, 35 insertions(+), 20 deletions(-) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 0e1cb420..9fe88c78 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -298,8 +298,14 @@ ENTRY(hd_reaction_rates, INT, 0) */ ENTRY(gas_grain_cooling_rate, INT, 0) -/* flags for alternative rate calculations */ -ENTRY(use_uniform_grain_dist_gamma_isrf, INT, FALSE) //Alternative calculation scheme for gamma_isrf +/* Alternative formulations of interstellar radiation heating + rate on uniform sized grains. Both are based on Goldsmith (2001) + and Krumholz (2014) and are in fact very similar. See + rate_functions.c for more details. + * 0: 3.9e-24 / mh / fgr, where fgr is local dust-to-gas ratio + * 1: 8.60892e-24 / (2.0 * mh) / fgr + */ +ENTRY(uniform_grain_isrf_heating_rate, INT, 0) /* maximum number of subcycle iterations for solve_chemistry */ ENTRY(max_iterations, INT, 10000) diff --git a/src/clib/rate_functions.c b/src/clib/rate_functions.c index 3b1948d8..f236ad97 100644 --- a/src/clib/rate_functions.c +++ b/src/clib/rate_functions.c @@ -1440,22 +1440,25 @@ double gammah_rate(double units, chemistry_data *my_chemistry) //Calculation of gamma_isrf. double gamma_isrf_rate(double units, chemistry_data *my_chemistry) -{ - //Parameter definition. - double fgr = 0.009387; - - if (my_chemistry->use_uniform_grain_dist_gamma_isrf){ - //For uniform grain size (Goldsmith 2001; Krumholz 2014) - return 8.60892e-24 / (2.0 * mh) / fgr; - //F_isrf sigma_gr / mass_gr - //For MRN-like broken power low size distribution (Omukai 2000) - //The factor 2 to cancel out the molecular mass of H2. - } else { - //(Equation B15, Krumholz, 2014) - //Don't normalize by coolunit since tdust calculation is done in CGS. - return 3.9e-24 / mh / fgr; - } - +{ + // Parameter definition. + double fgr = 0.009387; + if (my_chemistry->uniform_grain_isrf_heating_rate == 0) { + // (Equation B15, Krumholz, 2014) + // Don't normalize by coolunit since tdust calculation is done in CGS. + return 3.9e-24 / mh / fgr; + } + else if (my_chemistry->uniform_grain_isrf_heating_rate == 1) { + // For uniform grain size (Goldsmith 2001; Krumholz 2014) + return 8.60892e-24 / (2.0 * mh) / fgr; + // F_isrf sigma_gr / mass_gr + // For MRN-like broken power low size distribution (Omukai 2000) + // The factor 2 to cancel out the molecular mass of H2. + } + else { + fprintf(stderr, "uniform_grain_isrf_heating_rate can only be 0 or 1.\n"); + exit(1); + } } //Calculation of gamma_isrf2. diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index db6d090d..bbe2b74d 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -265,8 +265,14 @@ typedef struct */ int gas_grain_cooling_rate; - /* flags for alternative rate calculations */ - int use_uniform_grain_dist_gamma_isrf; //Alternative calculation scheme for gamma_isrf + /* Alternative formulations of interstellar radiation heating + rate of grains. Both are based on Goldsmith (2001) and + Krumholz (2014) and are in fact very similar. See + rate_functions.c for more details. + * 0: 3.9e-24 / mh / fgr, where fgr is local dust-to-gas ratio + * 1: 8.60892e-24 / (2.0 * mh) / fgr + */ + int uniform_grain_isrf_heating_rate; /* maximum number of subcycle iterations for solve_chemistry */ int max_iterations; From c4ee340e50f4db7643b93d9f0d0c764f77d6a1ea Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 5 Sep 2024 15:41:56 +0100 Subject: [PATCH 101/151] Update fdatamembers. --- src/clib/grackle_field_data_fdatamembers.def | 129 +++++++++++++++++-- 1 file changed, 120 insertions(+), 9 deletions(-) diff --git a/src/clib/grackle_field_data_fdatamembers.def b/src/clib/grackle_field_data_fdatamembers.def index 5d34a818..666f3a72 100644 --- a/src/clib/grackle_field_data_fdatamembers.def +++ b/src/clib/grackle_field_data_fdatamembers.def @@ -18,38 +18,149 @@ ************************************************************************/ ENTRY(density) +ENTRY(internal_energy) +ENTRY(x_velocity) +ENTRY(y_velocity) +ENTRY(z_velocity) + + // metal_cooling = 1 +ENTRY(metal_density) + + // use_dust_density_field = 1 +ENTRY(dust_density) + + // primordial_chemistry = 1 +ENTRY(e_density) ENTRY(HI_density) ENTRY(HII_density) -ENTRY(HM_density) ENTRY(HeI_density) ENTRY(HeII_density) ENTRY(HeIII_density) + + // primordial_chemistry = 2 +ENTRY(HM_density) ENTRY(H2I_density) ENTRY(H2II_density) + + // primordial_chemistry = 3 ENTRY(DI_density) ENTRY(DII_density) ENTRY(HDI_density) -ENTRY(e_density) -ENTRY(metal_density) -ENTRY(dust_density) -ENTRY(internal_energy) -ENTRY(x_velocity) -ENTRY(y_velocity) -ENTRY(z_velocity) + // primordial_chemistry = 4 +ENTRY(DM_density) +ENTRY(HDII_density) +ENTRY(HeHII_density) + + // metal_chemistry = 1 +ENTRY(CI_density) +ENTRY(CII_density) +ENTRY(CO_density) +ENTRY(CO2_density) +ENTRY(OI_density) +ENTRY(OH_density) +ENTRY(H2O_density) +ENTRY(O2_density) +ENTRY(SiI_density) +ENTRY(SiOI_density) +ENTRY(SiO2I_density) +ENTRY(CH_density) +ENTRY(CH2_density) +ENTRY(COII_density) +ENTRY(OII_density) +ENTRY(OHII_density) +ENTRY(H2OII_density) +ENTRY(H3OII_density) +ENTRY(O2II_density) + + // dust_species = 1 +ENTRY(Mg_density) + + // dust_species = 2 +ENTRY(Al_density) +ENTRY(S_density) +ENTRY(Fe_density) + // dust_species = 1 +ENTRY(MgSiO3_dust_density) // enstatite +ENTRY(AC_dust_density) // amorphous carbon + + // dust_species = 2 +ENTRY(SiM_dust_density) // metallic silicon +ENTRY(FeM_dust_density) // metallic iron +ENTRY(Mg2SiO4_dust_density) // forsterite +ENTRY(Fe3O4_dust_density) // magnetite +ENTRY(SiO2_dust_density) // silica +ENTRY(MgO_dust_density) // magnesia +ENTRY(FeS_dust_density) // troilite +ENTRY(Al2O3_dust_density) // alumina + + // dust_species = 3 +ENTRY(ref_org_dust_density) // refractory organics +ENTRY(vol_org_dust_density) // volatile organics +ENTRY(H2O_ice_dust_density) // water ice + + // metal_chemistry = 1 + // multi_metals = 0, metal_abundances = 0-11 selects one of below + // multi_metals = 1, all of below +ENTRY(local_ISM_metal_density) +ENTRY(ccsn13_metal_density) +ENTRY(ccsn20_metal_density) +ENTRY(ccsn25_metal_density) +ENTRY(ccsn30_metal_density) +ENTRY(fsn13_metal_density) +ENTRY(fsn15_metal_density) +ENTRY(fsn50_metal_density) +ENTRY(fsn80_metal_density) +ENTRY(pisn170_metal_density) +ENTRY(pisn200_metal_density) +ENTRY(y19_metal_density) + + // use_volumetric_heating_rate = 1 ENTRY(volumetric_heating_rate) + // use_specific_heating_rate = 1 ENTRY(specific_heating_rate) - + // use_temperature_floor = 1 ENTRY(temperature_floor) + // use_radiative_transfer = 1 + // primordial_chemistry = 1 ENTRY(RT_heating_rate) ENTRY(RT_HI_ionization_rate) ENTRY(RT_HeI_ionization_rate) ENTRY(RT_HeII_ionization_rate) + // primordial_chemistry = 2 ENTRY(RT_H2_dissociation_rate) + // radiative_transfer_HDI_dissociation = 1 +ENTRY(RT_HDI_dissociation_rate) + // radiative_transfer_metal_ionization = 1 +ENTRY(RT_CI_ionization_rate) +ENTRY(RT_OI_ionization_rate) + // radiative_transfer_metal_dissociation = 1 +ENTRY(RT_CO_dissociation_rate) +ENTRY(RT_OH_dissociation_rate) +ENTRY(RT_H2O_dissociation_rate) + + // H2_self_shielding = 2 ENTRY(H2_self_shielding_length) + // H2_custom_shielding = 1 ENTRY(H2_custom_shielding_factor) + // use_isrf_field = 1 ENTRY(isrf_habing) + + // use_multiple_dust_temperatures = 1 +ENTRY(SiM_dust_temperature) +ENTRY(FeM_dust_temperature) +ENTRY(Mg2SiO4_dust_temperature) +ENTRY(MgSiO3_dust_temperature) +ENTRY(Fe3O4_dust_temperature) +ENTRY(AC_dust_temperature) +ENTRY(SiO2_dust_temperature) +ENTRY(MgO_dust_temperature) +ENTRY(FeS_dust_temperature) +ENTRY(Al2O3_dust_temperature) +ENTRY(ref_org_dust_temperature) +ENTRY(vol_org_dust_temperature) +ENTRY(H2O_ice_dust_temperature) From 4bb9d756590b112fbbde5f9261bc951d39c39a2f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 5 Sep 2024 16:21:48 +0100 Subject: [PATCH 102/151] Update fortran interface. --- src/include/grackle_fortran_interface.def | 170 ++++++++++++---------- 1 file changed, 94 insertions(+), 76 deletions(-) diff --git a/src/include/grackle_fortran_interface.def b/src/include/grackle_fortran_interface.def index 3654ea23..cdf75e3b 100644 --- a/src/include/grackle_fortran_interface.def +++ b/src/include/grackle_fortran_interface.def @@ -41,14 +41,21 @@ c This is the fortran definition of grackle_field_data TYPE(C_PTR) :: grid_start TYPE(C_PTR) :: grid_end REAL(C_DOUBLE) :: grid_dx - + TYPE(C_PTR) :: density + TYPE(C_PTR) :: internal_energy + TYPE(C_PTR) :: x_velocity + TYPE(C_PTR) :: y_velocity + TYPE(C_PTR) :: z_velocity + TYPE(C_PTR) :: metal_density + TYPE(C_PTR) :: dust_density + TYPE(C_PTR) :: e_density TYPE(C_PTR) :: HI_density TYPE(C_PTR) :: HII_density - TYPE(C_PTR) :: HM_density TYPE(C_PTR) :: HeI_density TYPE(C_PTR) :: HeII_density TYPE(C_PTR) :: HeIII_density + TYPE(C_PTR) :: HM_density TYPE(C_PTR) :: H2I_density TYPE(C_PTR) :: H2II_density TYPE(C_PTR) :: DI_density @@ -57,62 +64,84 @@ c This is the fortran definition of grackle_field_data TYPE(C_PTR) :: DM_density TYPE(C_PTR) :: HDII_density TYPE(C_PTR) :: HeHII_density - TYPE(C_PTR) :: CI_density - TYPE(C_PTR) :: CII_density - TYPE(C_PTR) :: CO_density - TYPE(C_PTR) :: CO2_density - TYPE(C_PTR) :: OI_density - TYPE(C_PTR) :: OH_density - TYPE(C_PTR) :: H2O_density - TYPE(C_PTR) :: O2_density - TYPE(C_PTR) :: SiI_density - TYPE(C_PTR) :: SiOI_density - TYPE(C_PTR) :: SiO2I_density - TYPE(C_PTR) :: CH_density - TYPE(C_PTR) :: CH2_density - TYPE(C_PTR) :: COII_density - TYPE(C_PTR) :: OII_density - TYPE(C_PTR) :: OHII_density - TYPE(C_PTR) :: H2OII_density - TYPE(C_PTR) :: H3OII_density - TYPE(C_PTR) :: O2II_density - TYPE(C_PTR) :: Mg_density - TYPE(C_PTR) :: Al_density - TYPE(C_PTR) :: S_density - TYPE(C_PTR) :: Fe_density - TYPE(C_PTR) :: SiM_density - TYPE(C_PTR) :: FeM_density - TYPE(C_PTR) :: Mg2SiO4_density - TYPE(C_PTR) :: MgSiO3_density - TYPE(C_PTR) :: Fe3O4_density - TYPE(C_PTR) :: AC_density - TYPE(C_PTR) :: SiO2D_density - TYPE(C_PTR) :: MgO_density - TYPE(C_PTR) :: FeS_density - TYPE(C_PTR) :: Al2O3_density - TYPE(C_PTR) :: e_density - TYPE(C_PTR) :: metal_density - TYPE(C_PTR) :: dust_density - - TYPE(C_PTR) :: internal_energy - TYPE(C_PTR) :: x_velocity - TYPE(C_PTR) :: y_velocity - TYPE(C_PTR) :: z_velocity - + TYPE(C_PTR) :: CI_density + TYPE(C_PTR) :: CII_density + TYPE(C_PTR) :: CO_density + TYPE(C_PTR) :: CO2_density + TYPE(C_PTR) :: OI_density + TYPE(C_PTR) :: OH_density + TYPE(C_PTR) :: H2O_density + TYPE(C_PTR) :: O2_density + TYPE(C_PTR) :: SiI_density + TYPE(C_PTR) :: SiOI_density + TYPE(C_PTR) :: SiO2I_density + TYPE(C_PTR) :: CH_density + TYPE(C_PTR) :: CH2_density + TYPE(C_PTR) :: COII_density + TYPE(C_PTR) :: OII_density + TYPE(C_PTR) :: OHII_density + TYPE(C_PTR) :: H2OII_density + TYPE(C_PTR) :: H3OII_density + TYPE(C_PTR) :: O2II_density + TYPE(C_PTR) :: Mg_density + TYPE(C_PTR) :: Al_density + TYPE(C_PTR) :: S_density + TYPE(C_PTR) :: Fe_density + TYPE(C_PTR) :: MgSiO3_dust_density + TYPE(C_PTR) :: AC_dust_density + TYPE(C_PTR) :: SiM_dust_density + TYPE(C_PTR) :: FeM_dust_density + TYPE(C_PTR) :: Mg2SiO4_dust_density + TYPE(C_PTR) :: Fe3O4_dust_density + TYPE(C_PTR) :: SiO2_dust_density + TYPE(C_PTR) :: MgO_dust_density + TYPE(C_PTR) :: FeS_dust_density + TYPE(C_PTR) :: Al2O3_dust_density + TYPE(C_PTR) :: ref_org_dust_density + TYPE(C_PTR) :: vol_org_dust_density + TYPE(C_PTR) :: H2O_ice_dust_density + TYPE(C_PTR) :: local_ISM_metal_density + TYPE(C_PTR) :: ccsn13_metal_density + TYPE(C_PTR) :: ccsn20_metal_density + TYPE(C_PTR) :: ccsn25_metal_density + TYPE(C_PTR) :: ccsn30_metal_density + TYPE(C_PTR) :: fsn13_metal_density + TYPE(C_PTR) :: fsn15_metal_density + TYPE(C_PTR) :: fsn50_metal_density + TYPE(C_PTR) :: fsn80_metal_density + TYPE(C_PTR) :: pisn170_metal_density + TYPE(C_PTR) :: pisn200_metal_density + TYPE(C_PTR) :: y19_metal_density TYPE(C_PTR) :: volumetric_heating_rate TYPE(C_PTR) :: specific_heating_rate - TYPE(C_PTR) :: temperature_floor - TYPE(C_PTR) :: RT_heating_rate TYPE(C_PTR) :: RT_HI_ionization_rate TYPE(C_PTR) :: RT_HeI_ionization_rate TYPE(C_PTR) :: RT_HeII_ionization_rate TYPE(C_PTR) :: RT_H2_dissociation_rate - + TYPE(C_PTR) :: RT_HDI_dissociation_rate + TYPE(C_PTR) :: RT_CI_ionization_rate + TYPE(C_PTR) :: RT_OI_ionization_rate + TYPE(C_PTR) :: RT_CO_dissociation_rate + TYPE(C_PTR) :: RT_OH_dissociation_rate + TYPE(C_PTR) :: RT_H2O_dissociation_rate TYPE(C_PTR) :: H2_self_shielding_length - + TYPE(C_PTR) :: H2_custom_shielding_factor TYPE(C_PTR) :: isrf_habing + TYPE(C_PTR) :: SiM_dust_temperature + TYPE(C_PTR) :: FeM_dust_temperature + TYPE(C_PTR) :: Mg2SiO4_dust_temperature + TYPE(C_PTR) :: MgSiO3_dust_temperature + TYPE(C_PTR) :: Fe3O4_dust_temperature + TYPE(C_PTR) :: AC_dust_temperature + TYPE(C_PTR) :: SiO2_dust_temperature + TYPE(C_PTR) :: MgO_dust_temperature + TYPE(C_PTR) :: FeS_dust_temperature + TYPE(C_PTR) :: Al2O3_dust_temperature + TYPE(C_PTR) :: ref_org_dust_temperature + TYPE(C_PTR) :: vol_org_dust_temperature + TYPE(C_PTR) :: H2O_ice_dust_temperature END TYPE c This is the fortran definition of grackle_chemistry_data @@ -129,8 +158,14 @@ c This is the fortran definition of grackle_chemistry_data REAL(C_DOUBLE) :: Gamma INTEGER(C_INT) :: h2_on_dust INTEGER(C_INT) :: use_dust_density_field + INTEGER(C_INT) :: dust_recombination_cooling INTEGER(C_INT) :: metal_chemistry INTEGER(C_INT) :: grain_growth + INTEGER(C_INT) :: multi_metals + INTEGER(C_INT) :: metal_abundances + INTEGER(C_INT) :: dust_species + INTEGER(C_INT) :: use_multiple_dust_temperatures + INTEGER(C_INT) :: dust_sublimation INTEGER(C_INT) :: photoelectric_heating REAL(C_DOUBLE) :: photoelectric_heating_rate INTEGER(C_INT) :: use_isrf_field @@ -139,6 +174,8 @@ c This is the fortran definition of grackle_chemistry_data INTEGER(C_INT) :: use_specific_heating_rate INTEGER(C_INT) :: use_temperature_floor REAL(C_DOUBLE) :: temperature_floor_scalar + INTEGER(C_INT) :: h2_cooling_rate + INTEGER(C_INT) :: hd_cooling_rate INTEGER(C_INT) :: three_body_rate INTEGER(C_INT) :: cie_cooling INTEGER(C_INT) :: h2_optical_depth_approximation @@ -147,34 +184,7 @@ c This is the fortran definition of grackle_chemistry_data REAL(C_DOUBLE) :: HydrogenFractionByMass REAL(C_DOUBLE) :: DeuteriumToHydrogenRatio REAL(C_DOUBLE) :: SolarMetalFractionByMass - REAL(C_DOUBLE) :: local_dust_to_gas_ratio; - REAL(C_DOUBLE) :: CarbonFractionToMetalByMass - REAL(C_DOUBLE) :: OxygenFractionToMetalByMass - REAL(C_DOUBLE) :: MagnesiumFractionToMetalByMass - REAL(C_DOUBLE) :: AluminiumFractionToMetalByMass - REAL(C_DOUBLE) :: SiliconFractionToMetalByMass - REAL(C_DOUBLE) :: SulfurFractionToMetalByMass - REAL(C_DOUBLE) :: IronFractionToMetalByMass - - REAL(C_DOUBLE) :: CarbonCondensationRate - REAL(C_DOUBLE) :: OxygenCondensationRate - REAL(C_DOUBLE) :: MagnesiumCondensationRate - REAL(C_DOUBLE) :: AluminiumCondensationRate - REAL(C_DOUBLE) :: SiliconCondensationRate - REAL(C_DOUBLE) :: SulfurCondensationRate - REAL(C_DOUBLE) :: IronCondensationRate - - REAL(C_DOUBLE) :: MetSiliconFractionToMetalByMass - REAL(C_DOUBLE) :: MetIronFractionToMetalByMass - REAL(C_DOUBLE) :: ForsteriteFractionToMetalByMass - REAL(C_DOUBLE) :: EnstatiteFractionToMetalByMass - REAL(C_DOUBLE) :: MagnetiteFractionToMetalByMass - REAL(C_DOUBLE) :: ACarbonFractionToMetalByMass - REAL(C_DOUBLE) :: SilicaFractionToMetalByMass - REAL(C_DOUBLE) :: MagnesiaFractionToMetalByMass - REAL(C_DOUBLE) :: TroiliteFractionToMetalByMass - REAL(C_DOUBLE) :: AluminaFractionToMetalByMass - + REAL(C_DOUBLE) :: local_dust_to_gas_ratio INTEGER(C_INT) :: NumberOfTemperatureBins INTEGER(C_INT) :: CaseBRecombination REAL(C_DOUBLE) :: TemperatureStart @@ -194,6 +204,10 @@ c This is the fortran definition of grackle_chemistry_data INTEGER(C_INT) :: radiative_transfer_coupled_rate_solver INTEGER(C_INT) :: radiative_transfer_intermediate_step INTEGER(C_INT) :: radiative_transfer_hydrogen_only + INTEGER(C_INT) :: radiative_transfer_HDI_dissociation + INTEGER(C_INT) :: radiative_transfer_metal_ionization + INTEGER(C_INT) :: radiative_transfer_metal_dissociation + INTEGER(C_INT) :: radiative_transfer_use_H2_shielding INTEGER(C_INT) :: self_shielding_method INTEGER(C_INT) :: H2_self_shielding INTEGER(C_INT) :: H2_custom_shielding @@ -204,6 +218,10 @@ c This is the fortran definition of grackle_chemistry_data INTEGER(C_INT) :: collisional_ionisation_rates INTEGER(C_INT) :: recombination_cooling_rates INTEGER(C_INT) :: bremsstrahlung_cooling_rates + INTEGER(C_INT) :: use_primordial_continuum_opacity + INTEGER(C_INT) :: hd_reaction_rates + INTEGER(C_INT) :: gas_grain_cooling_rate + INTEGER(C_INT) :: uniform_grain_isrf_heating_rate INTEGER(C_INT) :: max_iterations INTEGER(C_INT) :: exit_after_iterations_exceeded cc INTEGER(C_INT) :: omp_nthreads // not supported in fortran From 2dc06d4e0d60d4c1a33bf0cf7863e588af9c2f0b Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 10 Sep 2024 14:07:14 +0100 Subject: [PATCH 103/151] Remove old test_data directory. --- src/python/tests/test_data | 1 - 1 file changed, 1 deletion(-) delete mode 120000 src/python/tests/test_data diff --git a/src/python/tests/test_data b/src/python/tests/test_data deleted file mode 120000 index 0e634bc6..00000000 --- a/src/python/tests/test_data +++ /dev/null @@ -1 +0,0 @@ -../../../grackle_data_files/testing \ No newline at end of file From d18c8b08d3b15726c0c47ee026e5f07c206810a5 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 10 Sep 2024 15:10:27 +0100 Subject: [PATCH 104/151] Output all fields that fail in code examples tests. --- src/python/tests/test_code_examples.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/python/tests/test_code_examples.py b/src/python/tests/test_code_examples.py index bbd743ee..78be38a5 100644 --- a/src/python/tests/test_code_examples.py +++ b/src/python/tests/test_code_examples.py @@ -165,10 +165,14 @@ def test_code_examples(example): all_results = json.load(f) comp_results = all_results[example] + failures = 0 + err_msg = f"{example}:\n" for field in comp_results: - err_msg = f"In {example}: mismatch for {field} - " + \ - f"old: {comp_results[field]}, new: {results[field]}" - assert comp_results[field] == results[field], err_msg + if comp_results[field] == results[field]: + continue + failures += 1 + err_msg += f"\t{field} - old: {comp_results[field]}, new: {results[field]}\n" + assert failures == 0, err_msg command = f"{make_command} clean" run_command(command, examples_dir, env, timeout=60) From 0ac411ba3ec8736b387881a86b4da749f4a6d1ba Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 10 Sep 2024 15:10:27 +0100 Subject: [PATCH 105/151] Output all fields that fail in code examples tests. --- src/python/tests/test_code_examples.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/python/tests/test_code_examples.py b/src/python/tests/test_code_examples.py index bbd743ee..78be38a5 100644 --- a/src/python/tests/test_code_examples.py +++ b/src/python/tests/test_code_examples.py @@ -165,10 +165,14 @@ def test_code_examples(example): all_results = json.load(f) comp_results = all_results[example] + failures = 0 + err_msg = f"{example}:\n" for field in comp_results: - err_msg = f"In {example}: mismatch for {field} - " + \ - f"old: {comp_results[field]}, new: {results[field]}" - assert comp_results[field] == results[field], err_msg + if comp_results[field] == results[field]: + continue + failures += 1 + err_msg += f"\t{field} - old: {comp_results[field]}, new: {results[field]}\n" + assert failures == 0, err_msg command = f"{make_command} clean" run_command(command, examples_dir, env, timeout=60) From 4ca4b3c077673505c558fea701a8275ee46c388f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 11 Sep 2024 16:26:46 +0100 Subject: [PATCH 106/151] Standardize code examples and add calculate calls both before and after a solve_chemistry call. --- src/example/c_example.c | 93 ++++++++++--- src/example/c_local_example.c | 126 +++++++++++++---- src/example/cxx_example.C | 90 ++++++++---- src/example/fortran_example.F | 160 +++++++++++++--------- src/include/grackle_fortran_interface.def | 1 + 5 files changed, 334 insertions(+), 136 deletions(-) diff --git a/src/example/c_example.c b/src/example/c_example.c index bcd96622..794b1ef5 100644 --- a/src/example/c_example.c +++ b/src/example/c_example.c @@ -21,6 +21,7 @@ #define mh 1.67262171e-24 #define kboltz 1.3806504e-16 +#define sec_per_Myr 31.5576e12 int main(int argc, char *argv[]) { @@ -62,9 +63,11 @@ int main(int argc, char *argv[]) grackle_data->use_grackle = 1; // chemistry on grackle_data->with_radiative_cooling = 1; // cooling on grackle_data->primordial_chemistry = 3; // molecular network with H, He, D - grackle_data->dust_chemistry = 1; // dust processes grackle_data->metal_cooling = 1; // metal cooling on grackle_data->UVbackground = 1; // UV background on + grackle_data->dust_chemistry = 1; // dust processes + grackle_data->use_dust_density_field = 1; // follow dust density field + grackle_data->use_isrf_field = 1; // follow interstellar radiation field grackle_data->grackle_data_file = "../../input/CloudyData_UVB=HM2012.h5"; // data file // Finally, initialize the chemistry object. @@ -119,6 +122,8 @@ int main(int argc, char *argv[]) my_fields.HDI_density = malloc(field_size * sizeof(gr_float)); // for metal_cooling = 1 my_fields.metal_density = malloc(field_size * sizeof(gr_float)); + // for use_dust_density_field = 1 + my_fields.dust_density = malloc(field_size * sizeof(gr_float)); // volumetric heating rate (provide in units [erg s^-1 cm^-3]) my_fields.volumetric_heating_rate = malloc(field_size * sizeof(gr_float)); @@ -133,12 +138,16 @@ int main(int argc, char *argv[]) // radiative transfer heating rate field (provide in units [erg s^-1 cm^-3]) my_fields.RT_heating_rate = malloc(field_size * sizeof(gr_float)); + // interstellar radiation field strength + my_fields.isrf_habing = malloc(field_size * sizeof(gr_float)); + // set temperature units double temperature_units = get_temperature_units(&my_units); for (i = 0;i < field_size;i++) { my_fields.density[i] = 1.0; - my_fields.HI_density[i] = grackle_data->HydrogenFractionByMass * my_fields.density[i]; + my_fields.HI_density[i] = grackle_data->HydrogenFractionByMass * + my_fields.density[i]; my_fields.HII_density[i] = tiny_number * my_fields.density[i]; my_fields.HM_density[i] = tiny_number * my_fields.density[i]; my_fields.HeI_density[i] = (1.0 - grackle_data->HydrogenFractionByMass) * @@ -154,6 +163,9 @@ int main(int argc, char *argv[]) // solar metallicity my_fields.metal_density[i] = grackle_data->SolarMetalFractionByMass * my_fields.density[i]; + // local dust to gas ratio + my_fields.dust_density[i] = grackle_data->local_dust_to_gas_ratio * + my_fields.density[i]; my_fields.x_velocity[i] = 0.0; my_fields.y_velocity[i] = 0.0; @@ -170,6 +182,8 @@ int main(int argc, char *argv[]) my_fields.RT_HeII_ionization_rate[i] = 0.0; my_fields.RT_H2_dissociation_rate[i] = 0.0; my_fields.RT_heating_rate[i] = 0.0; + + my_fields.isrf_habing[i] = grackle_data->interstellar_radiation_field; } /********************************************************************* @@ -177,15 +191,6 @@ int main(int argc, char *argv[]) / These routines can now be called during the simulation. *********************************************************************/ - // Evolving the chemistry. - // some timestep - double dt = 3.15e7 * 1e6 / my_units.time_units; - - if (solve_chemistry(&my_units, &my_fields, dt) == 0) { - fprintf(stderr, "Error in solve_chemistry.\n"); - return EXIT_FAILURE; - } - // Calculate cooling time. gr_float *cooling_time; cooling_time = malloc(field_size * sizeof(gr_float)); @@ -194,8 +199,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_cooling_time.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "cooling_time = %g s.\n", cooling_time[0] * + fprintf(stdout, "Before - cooling_time = %g s.\n", cooling_time[0] * my_units.time_units); // Calculate temperature. @@ -206,8 +210,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_temperature.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "temperature = %g K.\n", temperature[0]); + fprintf(stdout, "Before - temperature = %g K.\n", temperature[0]); // Calculate pressure. gr_float *pressure; @@ -219,8 +222,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_pressure.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "pressure = %le dyne/cm^2.\n", pressure[0]*pressure_units); + fprintf(stdout, "Before - pressure = %g dyne/cm^2.\n", pressure[0]*pressure_units); // Calculate gamma. gr_float *gamma; @@ -230,8 +232,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_gamma.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "gamma = %g.\n", gamma[0]); + fprintf(stdout, "Before - gamma = %g.\n", gamma[0]); // Calculate dust temperature. gr_float *dust_temperature; @@ -241,8 +242,60 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_dust_temperature.\n"); return EXIT_FAILURE; } + fprintf(stdout, "Before - dust_temperature = %g K.\n", dust_temperature[0]); + + // Evolving the chemistry. + // some timestep + double dt = sec_per_Myr / my_units.time_units; + fprintf(stderr, "Calling solve_chemistry with dt = %g Myr.\n", + (dt * my_units.time_units / sec_per_Myr)); + if (solve_chemistry(&my_units, &my_fields, dt) == 0) { + fprintf(stderr, "Error in solve_chemistry.\n"); + return EXIT_FAILURE; + } + + // Calculate cooling time. + if (calculate_cooling_time(&my_units, &my_fields, + cooling_time) == 0) { + fprintf(stderr, "Error in calculate_cooling_time.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - cooling_time = %g s.\n", cooling_time[0] * + my_units.time_units); + + // Calculate temperature. + if (calculate_temperature(&my_units, &my_fields, + temperature) == 0) { + fprintf(stderr, "Error in calculate_temperature.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - temperature = %g K.\n", temperature[0]); + + // Calculate pressure. + if (calculate_pressure(&my_units, &my_fields, + pressure) == 0) { + fprintf(stderr, "Error in calculate_pressure.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - pressure = %g dyne/cm^2.\n", pressure[0]*pressure_units); + + // Calculate gamma. + if (calculate_gamma(&my_units, &my_fields, + gamma) == 0) { + fprintf(stderr, "Error in calculate_gamma.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - gamma = %g.\n", gamma[0]); + + // Calculate dust temperature. + if (calculate_dust_temperature(&my_units, &my_fields, + dust_temperature) == 0) { + fprintf(stderr, "Error in calculate_dust_temperature.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - dust_temperature = %g K.\n", dust_temperature[0]); - fprintf(stdout, "dust_temperature = %g K.\n", dust_temperature[0]); + free_chemistry_data(); return EXIT_SUCCESS; } diff --git a/src/example/c_local_example.c b/src/example/c_local_example.c index d0f7579e..600136e8 100644 --- a/src/example/c_local_example.c +++ b/src/example/c_local_example.c @@ -21,6 +21,7 @@ #define mh 1.67262171e-24 #define kboltz 1.3806504e-16 +#define sec_per_Myr 31.5576e12 int main(int argc, char *argv[]) { @@ -60,9 +61,11 @@ int main(int argc, char *argv[]) my_grackle_data->use_grackle = 1; // chemistry on my_grackle_data->with_radiative_cooling = 1; // cooling on my_grackle_data->primordial_chemistry = 3; // molecular network with H, He, D - my_grackle_data->dust_chemistry = 1; // dust processes my_grackle_data->metal_cooling = 1; // metal cooling on my_grackle_data->UVbackground = 1; // UV background on + my_grackle_data->dust_chemistry = 1; // dust processes + my_grackle_data->use_dust_density_field = 1; // follow dust density field + my_grackle_data->use_isrf_field = 1; // follow interstellar radiation field my_grackle_data->grackle_data_file = "../../input/CloudyData_UVB=HM2012.h5"; // data file // Create chemistry data storage object to store rates. @@ -120,6 +123,8 @@ int main(int argc, char *argv[]) my_fields.HDI_density = malloc(field_size * sizeof(gr_float)); // for metal_cooling = 1 my_fields.metal_density = malloc(field_size * sizeof(gr_float)); + // for use_dust_density_field = 1 + my_fields.dust_density = malloc(field_size * sizeof(gr_float)); // volumetric heating rate (provide in units [erg s^-1 cm^-3]) my_fields.volumetric_heating_rate = malloc(field_size * sizeof(gr_float)); @@ -134,12 +139,16 @@ int main(int argc, char *argv[]) // radiative transfer heating rate field (provide in units [erg s^-1 cm^-3]) my_fields.RT_heating_rate = malloc(field_size * sizeof(gr_float)); + // interstellar radiation field strength + my_fields.isrf_habing = malloc(field_size * sizeof(gr_float)); + // set temperature units double temperature_units = get_temperature_units(&my_units); for (i = 0;i < field_size;i++) { my_fields.density[i] = 1.0; - my_fields.HI_density[i] = my_grackle_data->HydrogenFractionByMass * my_fields.density[i]; + my_fields.HI_density[i] = my_grackle_data->HydrogenFractionByMass * + my_fields.density[i]; my_fields.HII_density[i] = tiny_number * my_fields.density[i]; my_fields.HM_density[i] = tiny_number * my_fields.density[i]; my_fields.HeI_density[i] = (1.0 - my_grackle_data->HydrogenFractionByMass) * @@ -155,6 +164,9 @@ int main(int argc, char *argv[]) // solar metallicity my_fields.metal_density[i] = my_grackle_data->SolarMetalFractionByMass * my_fields.density[i]; + // local dust to gas ratio + my_fields.dust_density[i] = grackle_data->local_dust_to_gas_ratio * + my_fields.density[i]; my_fields.x_velocity[i] = 0.0; my_fields.y_velocity[i] = 0.0; @@ -171,6 +183,8 @@ int main(int argc, char *argv[]) my_fields.RT_HeII_ionization_rate[i] = 0.0; my_fields.RT_H2_dissociation_rate[i] = 0.0; my_fields.RT_heating_rate[i] = 0.0; + + my_fields.isrf_habing[i] = grackle_data->interstellar_radiation_field; } /********************************************************************* @@ -178,72 +192,124 @@ int main(int argc, char *argv[]) / These routines can now be called during the simulation. *********************************************************************/ - // Evolving the chemistry. - // some timestep - double dt = 3.15e7 * 1e6 / my_units.time_units; - - if (local_solve_chemistry(my_grackle_data, &my_grackle_rates, &my_units, &my_fields, dt) == 0) { - fprintf(stderr, "Error in solve_chemistry.\n"); - return EXIT_FAILURE; - } - // Calculate cooling time. gr_float *cooling_time; cooling_time = malloc(field_size * sizeof(gr_float)); - if (local_calculate_cooling_time(my_grackle_data, &my_grackle_rates, &my_units, &my_fields, - cooling_time) == 0) { + if (local_calculate_cooling_time(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + cooling_time) == 0) { fprintf(stderr, "Error in calculate_cooling_time.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "cooling_time = %g s.\n", cooling_time[0] * + fprintf(stdout, "Before - cooling_time = %g s.\n", cooling_time[0] * my_units.time_units); // Calculate temperature. gr_float *temperature; temperature = malloc(field_size * sizeof(gr_float)); - if (local_calculate_temperature(my_grackle_data, &my_grackle_rates, &my_units, &my_fields, - temperature) == 0) { + if (local_calculate_temperature(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + temperature) == 0) { fprintf(stderr, "Error in calculate_temperature.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "temperature = %g K.\n", temperature[0]); + fprintf(stdout, "Before - temperature = %g K.\n", temperature[0]); // Calculate pressure. gr_float *pressure; double pressure_units = my_units.density_units * pow(my_units.velocity_units, 2); pressure = malloc(field_size * sizeof(gr_float)); - if (local_calculate_pressure(my_grackle_data, &my_grackle_rates, &my_units, &my_fields, - pressure) == 0) { + if (local_calculate_pressure(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + pressure) == 0) { fprintf(stderr, "Error in calculate_pressure.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "pressure = %le dyne/cm^2.\n", pressure[0]*pressure_units); + fprintf(stdout, "Before - pressure = %g dyne/cm^2.\n", + pressure[0]*pressure_units); // Calculate gamma. gr_float *gamma; gamma = malloc(field_size * sizeof(gr_float)); - if (local_calculate_gamma(my_grackle_data, &my_grackle_rates, &my_units, &my_fields, - gamma) == 0) { + if (local_calculate_gamma(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + gamma) == 0) { fprintf(stderr, "Error in calculate_gamma.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "gamma = %g.\n", gamma[0]); + fprintf(stdout, "Before - gamma = %g.\n", gamma[0]); // Calculate dust temperature. gr_float *dust_temperature; dust_temperature = malloc(field_size * sizeof(gr_float)); - if (local_calculate_dust_temperature(my_grackle_data, &my_grackle_rates, &my_units, &my_fields, - dust_temperature) == 0) { + if (local_calculate_dust_temperature(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + dust_temperature) == 0) { + fprintf(stderr, "Error in calculate_dust_temperature.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "Before - dust_temperature = %g K.\n", dust_temperature[0]); + + // Evolving the chemistry. + // some timestep + double dt = sec_per_Myr / my_units.time_units; + fprintf(stderr, "Calling solve_chemistry with dt = %g Myr.\n", + (dt * my_units.time_units / sec_per_Myr)); + if (local_solve_chemistry(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, dt) == 0) { + fprintf(stderr, "Error in solve_chemistry.\n"); + return EXIT_FAILURE; + } + + // Calculate cooling time. + if (local_calculate_cooling_time(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + cooling_time) == 0) { + fprintf(stderr, "Error in calculate_cooling_time.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - cooling_time = %g s.\n", cooling_time[0] * + my_units.time_units); + + // Calculate temperature. + if (local_calculate_temperature(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + temperature) == 0) { + fprintf(stderr, "Error in calculate_temperature.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - temperature = %g K.\n", temperature[0]); + + // Calculate pressure. + if (local_calculate_pressure(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + pressure) == 0) { + fprintf(stderr, "Error in calculate_pressure.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - pressure = %g dyne/cm^2.\n", + pressure[0]*pressure_units); + + // Calculate gamma. + if (local_calculate_gamma(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + gamma) == 0) { + fprintf(stderr, "Error in calculate_gamma.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - gamma = %g.\n", gamma[0]); + + // Calculate dust temperature. + if (local_calculate_dust_temperature(my_grackle_data, &my_grackle_rates, + &my_units, &my_fields, + dust_temperature) == 0) { fprintf(stderr, "Error in calculate_dust_temperature.\n"); return EXIT_FAILURE; } + fprintf(stdout, "After - dust_temperature = %g K.\n", dust_temperature[0]); - fprintf(stdout, "dust_temperature = %g K.\n", dust_temperature[0]); + local_free_chemistry_data(&my_grackle_data, &my_grackle_rates); return EXIT_SUCCESS; } diff --git a/src/example/cxx_example.C b/src/example/cxx_example.C index f064f669..e376454e 100644 --- a/src/example/cxx_example.C +++ b/src/example/cxx_example.C @@ -21,6 +21,7 @@ #define mh 1.67262171e-24 #define kboltz 1.3806504e-16 +#define sec_per_Myr 31.5576e12 int main(int argc, char *argv[]) { @@ -55,16 +56,18 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in set_default_chemistry_parameters.\n"); return EXIT_FAILURE; } + // Set parameter values for chemistry. // Access the parameter storage with the struct you've created // or with the grackle_data pointer declared in grackle.h (see further below). grackle_data->use_grackle = 1; // chemistry on - grackle_data->use_isrf_field = 1; grackle_data->with_radiative_cooling = 1; // cooling on grackle_data->primordial_chemistry = 3; // molecular network with H, He, D - grackle_data->dust_chemistry = 1; grackle_data->metal_cooling = 1; // metal cooling on grackle_data->UVbackground = 1; // UV background on + grackle_data->dust_chemistry = 1; // dust processes + grackle_data->use_dust_density_field = 1; // follow dust density field + grackle_data->use_isrf_field = 1; // follow interstellar radiation field grackle_data->grackle_data_file = "../../input/CloudyData_UVB=HM2012.h5"; // data file // Finally, initialize the chemistry object. @@ -86,6 +89,7 @@ int main(int argc, char *argv[]) my_fields.grid_dimension = new int[3]; my_fields.grid_start = new int[3]; my_fields.grid_end = new int[3]; + my_fields.grid_dx = 0.0; // used only for H2 self-shielding approximation for (int i = 0;i < 3;i++) { my_fields.grid_dimension[i] = 1; // the active dimension not including ghost zones. my_fields.grid_start[i] = 0; @@ -93,7 +97,6 @@ int main(int argc, char *argv[]) } my_fields.grid_dimension[0] = field_size; my_fields.grid_end[0] = field_size - 1; - my_fields.grid_dx = 0.0; // used only for H2 self-shielding approximation my_fields.density = new gr_float[field_size]; my_fields.internal_energy = new gr_float[field_size]; @@ -117,6 +120,8 @@ int main(int argc, char *argv[]) my_fields.HDI_density = new gr_float[field_size]; // for metal_cooling = 1 my_fields.metal_density = new gr_float[field_size]; + // for use_dust_density_field = 1 + my_fields.dust_density = new gr_float[field_size]; // volumetric heating rate (provide in units [erg s^-1 cm^-3]) my_fields.volumetric_heating_rate = new gr_float[field_size]; @@ -137,8 +142,7 @@ int main(int argc, char *argv[]) // set temperature units double temperature_units = get_temperature_units(&my_units); - int i; - for (i = 0;i < field_size;i++) { + for (int i = 0;i < field_size;i++) { my_fields.density[i] = 1.0; my_fields.HI_density[i] = grackle_data->HydrogenFractionByMass * my_fields.density[i]; @@ -157,6 +161,9 @@ int main(int argc, char *argv[]) // solar metallicity my_fields.metal_density[i] = grackle_data->SolarMetalFractionByMass * my_fields.density[i]; + // local dust to gas ratio + my_fields.dust_density[i] = grackle_data->local_dust_to_gas_ratio * + my_fields.density[i]; my_fields.x_velocity[i] = 0.0; my_fields.y_velocity[i] = 0.0; @@ -182,15 +189,6 @@ int main(int argc, char *argv[]) / These routines can now be called during the simulation. *********************************************************************/ - // Evolving the chemistry. - // some timestep - double dt = 3.15e7 * 1e6 / my_units.time_units; - - if (solve_chemistry(&my_units, &my_fields, dt) == 0) { - fprintf(stderr, "Error in solve_chemistry.\n"); - return EXIT_FAILURE; - } - // Calculate cooling time. gr_float *cooling_time; cooling_time = new gr_float[field_size]; @@ -199,8 +197,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_cooling_time.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "cooling_time = %le s.\n", cooling_time[0] * + fprintf(stdout, "Before - cooling_time = %g s.\n", cooling_time[0] * my_units.time_units); // Calculate temperature. @@ -211,8 +208,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_temperature.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "temperature = %le K.\n", temperature[0]); + fprintf(stdout, "Before - temperature = %g K.\n", temperature[0]); // Calculate pressure. gr_float *pressure; @@ -224,8 +220,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_pressure.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "pressure = %le dyne/cm^2.\n", pressure[0]*pressure_units); + fprintf(stdout, "Before - pressure = %g dyne/cm^2.\n", pressure[0]*pressure_units); // Calculate gamma. gr_float *gamma; @@ -235,8 +230,7 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_gamma.\n"); return EXIT_FAILURE; } - - fprintf(stdout, "gamma = %le.\n", gamma[0]); + fprintf(stdout, "Before - gamma = %g.\n", gamma[0]); // Calculate dust temperature. gr_float *dust_temperature; @@ -246,8 +240,58 @@ int main(int argc, char *argv[]) fprintf(stderr, "Error in calculate_dust_temperature.\n"); return EXIT_FAILURE; } + fprintf(stdout, "Before - dust_temperature = %g K.\n", dust_temperature[0]); + + // Evolving the chemistry. + // some timestep + double dt = sec_per_Myr / my_units.time_units; + fprintf(stderr, "Calling solve_chemistry with dt = %g Myr.\n", + (dt * my_units.time_units / sec_per_Myr)); + if (solve_chemistry(&my_units, &my_fields, dt) == 0) { + fprintf(stderr, "Error in solve_chemistry.\n"); + return EXIT_FAILURE; + } - fprintf(stdout, "dust_temperature = %g K.\n", dust_temperature[0]); + // Calculate cooling time. + if (calculate_cooling_time(&my_units, &my_fields, + cooling_time) == 0) { + fprintf(stderr, "Error in calculate_cooling_time.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - cooling_time = %g s.\n", cooling_time[0] * + my_units.time_units); + + // Calculate temperature. + if (calculate_temperature(&my_units, &my_fields, + temperature) == 0) { + fprintf(stderr, "Error in calculate_temperature.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - temperature = %g K.\n", temperature[0]); + + // Calculate pressure. + if (calculate_pressure(&my_units, &my_fields, + pressure) == 0) { + fprintf(stderr, "Error in calculate_pressure.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - pressure = %g dyne/cm^2.\n", pressure[0]*pressure_units); + + // Calculate gamma. + if (calculate_gamma(&my_units, &my_fields, + gamma) == 0) { + fprintf(stderr, "Error in calculate_gamma.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - gamma = %g.\n", gamma[0]); + + // Calculate dust temperature. + if (calculate_dust_temperature(&my_units, &my_fields, + dust_temperature) == 0) { + fprintf(stderr, "Error in calculate_dust_temperature.\n"); + return EXIT_FAILURE; + } + fprintf(stdout, "After - dust_temperature = %g K.\n", dust_temperature[0]); free_chemistry_data(); diff --git a/src/example/fortran_example.F b/src/example/fortran_example.F index 8a97db06..1a99a6ab 100644 --- a/src/example/fortran_example.F +++ b/src/example/fortran_example.F @@ -19,12 +19,12 @@ program fortran_example c Define constants - real*8 mh, kboltz, fH + real*8 mh, kboltz, sec_per_Myr R_PREC tiny_number parameter (tiny_number = 1.0e-20_RKIND) parameter (mh = 1.67262171d-24) parameter (kboltz = 1.3806504d-16) - parameter (fH = 0.76) + parameter (sec_per_Myr = 31.5576d12) c Initialization parameters @@ -38,28 +38,38 @@ program fortran_example real*8 temperature_units, pressure_units, dt - R_PREC, TARGET :: density(field_size), energy(field_size), - & x_velocity(field_size), y_velocity(field_size), - & z_velocity(field_size), - & HI_density(field_size), HII_density(field_size), - & HM_density(field_size), - & HeI_density(field_size), HeII_density(field_size), - & HeIII_density(field_size), - & H2I_density(field_size), H2II_density(field_size), - & DI_density(field_size), DII_density(field_size), - & HDI_density(field_size), - & e_density(field_size), metal_density(field_size), - & dust_density(field_size), + R_PREC, TARGET :: density(field_size), + & internal_energy(field_size), + & x_velocity (field_size), + & y_velocity (field_size), + & z_velocity (field_size), + & HI_density (field_size), + & HII_density (field_size), + & HeI_density (field_size), + & HeII_density (field_size), + & HeIII_density (field_size), + & e_density (field_size), + & HM_density (field_size), + & H2I_density (field_size), + & H2II_density (field_size), + & DI_density (field_size), + & DII_density (field_size), + & HDI_density (field_size), + & metal_density (field_size), + & dust_density (field_size), & volumetric_heating_rate(field_size), & specific_heating_rate(field_size), - & RT_HI_ionization_rate(field_size), + & RT_HI_ionization_rate(field_size), & RT_HeI_ionization_rate(field_size), & RT_HeII_ionization_rate(field_size), & RT_H2_dissociation_rate(field_size), - & RT_heating_rate(field_size) + & RT_heating_rate(field_size), + & isrf_habing(field_size) - R_PREC, TARGET :: cooling_time(field_size), gamma(field_size), - & pressure(field_size), temperature(field_Size), + R_PREC, TARGET :: cooling_time(field_size), + & temperature(field_Size), + & pressure(field_size), + & gamma(field_size), & dust_temperature(field_Size) c Grid size and dimension @@ -79,6 +89,19 @@ program fortran_example cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc +c Set units + my_units%comoving_coordinates = 0 + my_units%density_units = 1.67d-24 + my_units%length_units = 1.0d0 + my_units%time_units = 1.0d12 + my_units%a_units = 1.0d0 + +c Set initial expansion factor (for internal units). +c Set expansion factor to 1 for non-cosmological simulation. + initial_redshift = 0.; + my_units%a_value = 1. / (1. + initial_redshift) / my_units%a_units + call set_velocity_units(my_units) + c Create a grackle chemistry object for parameters and set defaults iresult = set_default_chemistry_parameters(grackle_data) @@ -88,36 +111,15 @@ program fortran_example grackle_data%use_grackle = 1 ! chemistry on grackle_data%with_radiative_cooling = 1 ! cooling on grackle_data%primordial_chemistry = 3 ! network with H, He, D - grackle_data%dust_chemistry = 1 ! dust processes grackle_data%metal_cooling = 1 ! metal cooling on grackle_data%UVbackground = 1 ! UV background on -c cooling data for Haardt & Madau 2012 background + grackle_data%dust_chemistry = 1 ! dust processes + grackle_data%use_dust_density_field = 1 ! follow dust density field + grackle_data%use_isrf_field = 1 ! follow interstellar radiation field filename = "../../input/CloudyData_UVB=HM2012.h5"//C_NULL_CHAR grackle_data%grackle_data_file = C_LOC(filename(1:1)) - grackle_data%h2_on_dust = 0 ! no dust - grackle_data%cmb_temperature_floor = 1 ! include CMB cooling floor - grackle_data%Gamma = 5./3.; ! monoatomic gas - -c Set units - my_units%comoving_coordinates = 0 - my_units%density_units = 1.67d-24 - my_units%length_units = 1.0d0 - my_units%time_units = 1.0d12 - my_units%a_units = 1.0d0 - -c Set initial expansion factor (for internal units). -c Set expansion factor to 1 for non-cosmological simulation. - initial_redshift = 0.; - my_units%a_value = 1. / (1. + initial_redshift); - call set_velocity_units(my_units) - -c Initialize the Grackle - - write(6,*) "primordial_chemistry:", - & grackle_data%primordial_chemistry - write(6,*) "metal_cooling:", - & grackle_data%metal_cooling +c Initialize the chemistry object iresult = initialize_chemistry_data(my_units) c Set field arrays @@ -140,10 +142,12 @@ program fortran_example do i = 1,field_size density(i) = 1.0 - HI_density(i) = fH * density(i) + HI_density(i) = grackle_data%HydrogenFractionByMass * + & density(i) HII_density(i) = tiny_number * density(i) HM_density(i) = tiny_number * density(i) - HeI_density(i) = (1.0 - fH) * density(i) + HeI_density(i) = (1.0 - grackle_data%HydrogenFractionByMass) * + & density(i) HeII_density(i) = tiny_number * density(i) HeIII_density(i) = tiny_number * density(i) H2I_density(i) = tiny_number * density(i) @@ -163,15 +167,18 @@ program fortran_example z_velocity(i) = 0.0 c initilize internal energy (here 1000 K for no reason) - energy(i) = 1000. / temperature_units + internal_energy(i) = 1000. / temperature_units volumetric_heating_rate(i) = 0.0 specific_heating_rate(i) = 0.0 + RT_HI_ionization_rate(i) = 0.0 RT_HeI_ionization_rate(i) = 0.0 RT_HeII_ionization_rate(i) = 0.0 RT_H2_dissociation_rate(i) = 0.0 RT_heating_rate(i) = 0.0 + + isrf_habing(i) = grackle_data%interstellar_radiation_field enddo c c Fill in structure to be passed to Grackle @@ -185,18 +192,19 @@ program fortran_example my_fields%density = C_LOC(density) my_fields%HI_density = C_LOC(HI_density) my_fields%HII_density = C_LOC(HII_density) - my_fields%HM_density = C_LOC(HM_density) my_fields%HeI_density = C_LOC(HeI_density) my_fields%HeII_density = C_LOC(HeII_density) my_fields%HeIII_density = C_LOC(HeIII_density) + my_fields%e_density = C_LOC(e_density) + my_fields%HM_density = C_LOC(HM_density) my_fields%H2I_density = C_LOC(H2I_density) my_fields%H2II_density = C_LOC(H2II_density) my_fields%DI_density = C_LOC(DI_density) my_fields%DII_density = C_LOC(DII_density) my_fields%HDI_density = C_LOC(HDI_density) - my_fields%e_density = C_LOC(e_density) my_fields%metal_density = C_LOC(metal_density) - my_fields%internal_energy = C_LOC(energy) + my_fields%dust_density = C_LOC(dust_density) + my_fields%internal_energy = C_LOC(internal_energy) my_fields%x_velocity = C_LOC(x_velocity) my_fields%y_velocity = C_LOC(y_velocity) my_fields%z_velocity = C_LOC(z_velocity) @@ -209,42 +217,68 @@ program fortran_example & C_LOC(RT_HeII_ionization_rate) my_fields%RT_H2_dissociation_rate = C_LOC(RT_H2_dissociation_rate) my_fields%RT_heating_rate = C_LOC(RT_heating_rate) + my_fields%isrf_habing = C_LOC(isrf_habing) c c Calling the chemistry solver c These routines can now be called during the simulation. - -c Evolving the chemistry. - dt = 3.15e7 * 1e6 / my_units%time_units ! some timestep +c Calculate cooling time. + iresult = calculate_cooling_time(my_units, my_fields,cooling_time) + write(6,*) "Before - cooling_time = ", (cooling_time(1) * + & my_units%time_units), "s." + +c Calculate temperature. + iresult = calculate_temperature(my_units, my_fields, temperature) + write(6,*) "Before - temperature = ", temperature(1), "K." + +c Calculate pressure. + pressure_units = my_units%density_units * + & my_units%velocity_units**2 + iresult = calculate_pressure(my_units, my_fields, pressure) + write(6,*) "Before - pressure = ", pressure(1)*pressure_units, + & "dyne/cm^2." + +c Calculate gamma. + iresult = calculate_gamma(my_units, my_fields, gamma) + write(6,*) "Before - gamma = ", gamma(1) + +c Calculate dust temperature. + iresult = calculate_dust_temperature(my_units, my_fields, + & dust_temperature) + write(6,*) "Before - dust_temperature = ", dust_temperature(1), + & "K." + +c Evolving the chemistry. +c some timestep + dt = sec_per_Myr / my_units%time_units + write(6,*) "Calling solve_chemistry with dt = ", + & dt * my_units%time_units / sec_per_Myr, "Myr." iresult = solve_chemistry(my_units, my_fields, dt) c Calculate cooling time. - iresult = calculate_cooling_time(my_units, my_fields,cooling_time) - write(6,*) "cooling_time = ", (cooling_time(1) * + write(6,*) "After - cooling_time = ", (cooling_time(1) * & my_units%time_units), "s." c Calculate temperature. - iresult = calculate_temperature(my_units, my_fields, temperature) - write(6,*) "temperature = ", temperature(1), "K." - -c Calcualte pressure. + write(6,*) "After - temperature = ", temperature(1), "K." +c Calculate pressure. pressure_units = my_units%density_units * & my_units%velocity_units**2 iresult = calculate_pressure(my_units, my_fields, pressure) - write(6,*) "pressure = ", pressure(1)*pressure_units, "dyne/cm^2." + write(6,*) "After - pressure = ", pressure(1)*pressure_units, + & "dyne/cm^2." c Calculate gamma. - iresult = calculate_gamma(my_units, my_fields, gamma) - write(6,*) "gamma = ", gamma(1) + write(6,*) "After - gamma = ", gamma(1) c Calculate dust temperature. - iresult = calculate_dust_temperature(my_units, my_fields, & dust_temperature) - write(6,*) "dust_temperature = ", dust_temperature(1), "K." + write(6,*) "After - dust_temperature = ", dust_temperature(1), + & "K." end program fortran_example diff --git a/src/include/grackle_fortran_interface.def b/src/include/grackle_fortran_interface.def index 6629c69e..63423c4e 100644 --- a/src/include/grackle_fortran_interface.def +++ b/src/include/grackle_fortran_interface.def @@ -75,6 +75,7 @@ c This is the fortran definition of grackle_field_data TYPE(C_PTR) :: RT_H2_dissociation_rate TYPE(C_PTR) :: H2_self_shielding_length + TYPE(C_PTR) :: H2_custom_shielding_factor TYPE(C_PTR) :: isrf_habing END TYPE From e325e642871ea015e24999a3fc9968019085a273 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 11 Sep 2024 16:39:11 +0100 Subject: [PATCH 107/151] Update code examples test to get before and after results. --- src/python/tests/test_code_examples.py | 50 ++++++++++++++------------ 1 file changed, 27 insertions(+), 23 deletions(-) diff --git a/src/python/tests/test_code_examples.py b/src/python/tests/test_code_examples.py index 78be38a5..1216feb4 100644 --- a/src/python/tests/test_code_examples.py +++ b/src/python/tests/test_code_examples.py @@ -76,30 +76,31 @@ def run_command(command, cwd, env, timeout=None): f"{proc.stderr}") def parse_output(ostr): - results = {field: None for field in rfields} + results = {when: {field: None for field in rfields} + for when in ("Before", "After")} if isinstance(ostr, bytes): ostr = ostr.decode("utf8") lines = ostr.split("\n") for line in lines: - for field in results: - match = re.match(f"^ ?{field} = ", line) - if match is None: - continue - _, rside = line.split(" = ") - rparts = rside.split() - if len(rparts) == 1: - val = rparts[0][:-1] - elif len(rparts) == 2: - val = rparts[0] - else: - raise RuntimeError( - f"Cannot grab field values from line: {line}.") + match = re.match(rf"^ ?(\w+) - (\w+) = ", line) + if match is None: + continue + when, field = match.groups() + _, rside = line.split(" = ") + rparts = rside.split() + if len(rparts) == 1: + val = rparts[0][:-1] + elif len(rparts) == 2: + val = rparts[0] + else: + raise RuntimeError( + f"Cannot grab field values from line: {line}.") - if results[field] is not None: - raise RuntimeError( - f"Already have value for {field}.") - results[field] = val + if results[when][field] is not None: + raise RuntimeError( + f"Already have value for {field}.") + results[when][field] = val return results @@ -167,11 +168,14 @@ def test_code_examples(example): comp_results = all_results[example] failures = 0 err_msg = f"{example}:\n" - for field in comp_results: - if comp_results[field] == results[field]: - continue - failures += 1 - err_msg += f"\t{field} - old: {comp_results[field]}, new: {results[field]}\n" + for when in comp_results: + for field in comp_results[when]: + if comp_results[when][field] == results[when][field]: + continue + failures += 1 + err_msg += f"\t{when} - {field} - " + \ + f"old: {comp_results[when][field]}, " + \ + f"new: {results[when][field]}\n" assert failures == 0, err_msg command = f"{make_command} clean" From 4c0484ce74a8f415c86650503ce66539648c787f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 13 Sep 2024 11:38:46 +0100 Subject: [PATCH 108/151] Fix indent for clarify. --- src/clib/cool1d_multi_g.F | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index f63cd0eb..7d70b5ba 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1072,17 +1072,17 @@ subroutine cool1d_multi_g( ! Iteration mask for metal-rich cells - do i = is+1, ie+1 - itmask_metal(i) = .false. + do i = is+1, ie+1 + itmask_metal(i) = .false. + enddo + if (imetal .eq. 1) then + do i = is+1, ie + 1 + itmask_metal(i) = itmask(i) + if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then + itmask_metal(i) = .false. + endif enddo - if (imetal .eq. 1) then - do i = is+1, ie + 1 - itmask_metal(i) = itmask(i) - if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then - itmask_metal(i) = .false. - endif - enddo - endif + endif ! Compute grain size increment From 971a4995d86278237a46e8f4d0b8eb80a0b7c8ef Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 13 Sep 2024 15:25:55 +0100 Subject: [PATCH 109/151] Add standalone scale_fields subroutine. --- src/clib/CMakeLists.txt | 1 + src/clib/Make.config.objects | 1 + src/clib/cool_multi_time_g.F | 327 +++++------------------------------ src/clib/scale_fields_g.F | 217 +++++++++++++++++++++++ 4 files changed, 263 insertions(+), 283 deletions(-) create mode 100644 src/clib/scale_fields_g.F diff --git a/src/clib/CMakeLists.txt b/src/clib/CMakeLists.txt index 907ec192..b736bdfc 100644 --- a/src/clib/CMakeLists.txt +++ b/src/clib/CMakeLists.txt @@ -118,6 +118,7 @@ add_library(Grackle_Grackle calc_grain_size_increment_1d.F gaussj_g.F lookup_cool_rates0d.F + scale_fields_g.F # explicitly list the autogenerated header(s) # -> If we don't explicitly list these (storing it in a list isn't adequate) diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index aea781bf..3f08f1cf 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -34,6 +34,7 @@ OBJS_CONFIG_LIB = \ initialize_rates.lo \ initialize_UVbackground_data.lo \ interpolators_g.lo \ + scale_fields_g.lo \ set_default_chemistry_parameters.lo \ solve_chemistry.lo \ solve_rate_cool_g.lo \ diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index c43d1ade..9a68ad22 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -120,7 +120,7 @@ subroutine cool_multi_time_g( ! Arguments - integer in, jn, kn, is, js, ks, ie, je, ke, nratec, + integer in, jn, kn, is, js, ks, ie, je, ke, nratec, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, & idustfield, idustrec, igammah, ih2optical, iciecool, @@ -262,6 +262,7 @@ subroutine cool_multi_time_g( integer i, j, k integer t, dj, dk real*8 comp1, comp2, energy + R_PREC factor ! Slice locals @@ -295,147 +296,27 @@ subroutine cool_multi_time_g( if (iexpand .eq. 1) then -! parallelize the k and j loops with OpenMP -! flat j and k loops for better parallelism -#ifdef _OPENMP -!$omp parallel do schedule(runtime) private( -!$omp& i, j, k, -!$omp& comp1, comp2, energy, -!$omp& indixe, -!$omp& t1, t2, logtem, tdef, p2d, -!$omp& tgas, tgasold, -!$omp& tdust, metallicity, dust2gas, rhoH, mmw, -!$omp& mynh, myde, gammaha_eff, gasgr_tdust, regr, edot, -!$omp& ceHI, ceHeI, ceHeII, -!$omp& ciHI, ciHeI, ciHeIS, ciHeII, -!$omp& reHII, reHeII1, reHeII2, reHeIII, -!$omp& brem, cieco, -!$omp& hyd01k, h2k01, vibh, roth, rotl, -!$omp& gpldl, gphdl, hdlte, hdlow, -!$omp& itmask ) -#endif - do t = 0, dk*dj-1 - k = t/dj + ks+1 - j = mod(t,dj) + js+1 - - do i = is+1, ie+1 - d(i,j,k) = d(i,j,k)/real(aye**3, RKIND) - enddo - if (ispecies .gt. 0) then - do i = is+1, ie+1 - de(i,j,k) = de(i,j,k)/real(aye**3, RKIND) - HI(i,j,k) = HI(i,j,k)/real(aye**3, RKIND) - HII(i,j,k) = HII(i,j,k)/real(aye**3, RKIND) - HeI(i,j,k) = HeI(i,j,k)/real(aye**3, RKIND) - HeII(i,j,k) = HeII(i,j,k)/real(aye**3, RKIND) - HeIII(i,j,k) = HeIII(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 1) then - do i = is+1, ie+1 - HM(i,j,k) = HM(i,j,k)/real(aye**3, RKIND) - H2I(i,j,k) = H2I(i,j,k)/real(aye**3, RKIND) - H2II(i,j,k) = H2II(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 2) then - do i = is+1, ie+1 - DI(i,j,k) = DI(i,j,k)/real(aye**3, RKIND) - DII(i,j,k) = DII(i,j,k)/real(aye**3, RKIND) - HDI(i,j,k) = HDI(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 3) then - do i = is+1, ie+1 - DM(i,j,k) = DM(i,j,k)/real(aye**3, RKIND) - HDII(i,j,k) = HDII(i,j,k)/real(aye**3, RKIND) - HeHII(i,j,k) = HeHII(i,j,k)/real(aye**3, RKIND) - enddo - endif - if (imetal .eq. 1) then - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)/real(aye**3, RKIND) - if (immulti .gt. 0) then - metal_loc(i,j,k) = metal_loc(i,j,k)/real(aye**3, RKIND) - metal_C13(i,j,k) = metal_C13(i,j,k)/real(aye**3, RKIND) - metal_C20(i,j,k) = metal_C20(i,j,k)/real(aye**3, RKIND) - metal_C25(i,j,k) = metal_C25(i,j,k)/real(aye**3, RKIND) - metal_C30(i,j,k) = metal_C30(i,j,k)/real(aye**3, RKIND) - metal_F13(i,j,k) = metal_F13(i,j,k)/real(aye**3, RKIND) - metal_F15(i,j,k) = metal_F15(i,j,k)/real(aye**3, RKIND) - metal_F50(i,j,k) = metal_F50(i,j,k)/real(aye**3, RKIND) - metal_F80(i,j,k) = metal_F80(i,j,k)/real(aye**3, RKIND) - metal_P170(i,j,k)=metal_P170(i,j,k)/real(aye**3, RKIND) - metal_P200(i,j,k)=metal_P200(i,j,k)/real(aye**3, RKIND) - metal_Y19(i,j,k) = metal_Y19(i,j,k)/real(aye**3, RKIND) - endif -!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then - CI(i,j,k) = CI(i,j,k)/real(aye**3, RKIND) - CII(i,j,k) = CII(i,j,k)/real(aye**3, RKIND) - CO(i,j,k) = CO(i,j,k)/real(aye**3, RKIND) - CO2(i,j,k) = CO2(i,j,k)/real(aye**3, RKIND) - OI(i,j,k) = OI(i,j,k)/real(aye**3, RKIND) - OH(i,j,k) = OH(i,j,k)/real(aye**3, RKIND) - H2O(i,j,k) = H2O(i,j,k)/real(aye**3, RKIND) - O2(i,j,k) = O2(i,j,k)/real(aye**3, RKIND) - SiI(i,j,k) = SiI(i,j,k)/real(aye**3, RKIND) - SiOI(i,j,k) = SiOI(i,j,k)/real(aye**3, RKIND) - SiO2I(i,j,k) = SiO2I(i,j,k)/real(aye**3, RKIND) - CH(i,j,k) = CH(i,j,k)/real(aye**3, RKIND) - CH2(i,j,k) = CH2(i,j,k)/real(aye**3, RKIND) - COII(i,j,k) = COII(i,j,k)/real(aye**3, RKIND) - OII(i,j,k) = OII(i,j,k)/real(aye**3, RKIND) - OHII(i,j,k) = OHII(i,j,k)/real(aye**3, RKIND) - H2OII(i,j,k) = H2OII(i,j,k)/real(aye**3, RKIND) - H3OII(i,j,k) = H3OII(i,j,k)/real(aye**3, RKIND) - O2II(i,j,k) = O2II(i,j,k)/real(aye**3, RKIND) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - Mg(i,j,k) = Mg(i,j,k)/real(aye**3, RKIND) - endif - if (idspecies .gt. 1) then - Al(i,j,k) = Al(i,j,k)/real(aye**3, RKIND) - S(i,j,k) = S(i,j,k)/real(aye**3, RKIND) - Fe(i,j,k) = Fe(i,j,k)/real(aye**3, RKIND) - endif - endif - endif -!! endif - enddo - endif - if (idustfield .eq. 1) then - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)/real(aye**3, RKIND) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then -!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (idspecies .gt. 0) then - MgSiO3(i,j,k) = MgSiO3(i,j,k)/real(aye**3, RKIND) - AC(i,j,k) = AC(i,j,k)/real(aye**3, RKIND) - endif - if (idspecies .gt. 1) then - SiM(i,j,k) = SiM(i,j,k)/real(aye**3, RKIND) - FeM(i,j,k) = FeM(i,j,k)/real(aye**3, RKIND) - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)/real(aye**3, RKIND) - Fe3O4(i,j,k) = Fe3O4(i,j,k)/real(aye**3, RKIND) - SiO2D(i,j,k) = SiO2D(i,j,k)/real(aye**3, RKIND) - MgO(i,j,k) = MgO(i,j,k)/real(aye**3, RKIND) - FeS(i,j,k) = FeS(i,j,k)/real(aye**3, RKIND) - Al2O3(i,j,k) = Al2O3(i,j,k)/real(aye**3, RKIND) - endif - if (idspecies .gt. 2) then - reforg(i,j,k) = reforg(i,j,k)/real(aye**3, RKIND) - volorg(i,j,k) = volorg(i,j,k)/real(aye**3, RKIND) - H2Oice(i,j,k) = H2Oice(i,j,k)/real(aye**3, RKIND) - endif -!! endif - endif - enddo - endif - enddo -#ifdef _OPENMP -!$omp end parallel do -#endif + factor = real(aye**-3, RKIND) + + call my_scale_fields_g( + & ispecies, imetal, idustfield, imchem, + & imabund, idspecies, immulti, igrgr, idsub, factor, + & is, ie, js, je, ks, ke, in, jn, kn, + & d, de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, DM, HDII, HeHII, + & metal, dust, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, + & reforg, volorg, H2Oice, + & metal_loc, metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19) endif @@ -592,147 +473,27 @@ subroutine cool_multi_time_g( if (iexpand .eq. 1) then -! parallelize the k and j loops with OpenMP -! flat j and k loops for better parallelism -#ifdef _OPENMP -!$omp parallel do schedule(runtime) private( -!$omp& i, j, k, -!$omp& comp1, comp2, energy, -!$omp& indixe, -!$omp& t1, t2, logtem, tdef, p2d, -!$omp& tgas, tgasold, -!$omp& tdust, metallicity, dust2gas, rhoH, mmw, -!$omp& mynh, myde, gammaha_eff, gasgr_tdust, regr, edot, -!$omp& ceHI, ceHeI, ceHeII, -!$omp& ciHI, ciHeI, ciHeIS, ciHeII, -!$omp& reHII, reHeII1, reHeII2, reHeIII, -!$omp& brem, cieco, -!$omp& hyd01k, h2k01, vibh, roth, rotl, -!$omp& gpldl, gphdl, hdlte, hdlow, -!$omp& itmask ) -#endif - do t = 0, dk*dj-1 - k = t/dj + ks+1 - j = mod(t,dj) + js+1 - - do i = is+1, ie+1 - d(i,j,k) = d(i,j,k)*real(aye**3, RKIND) - enddo - if (ispecies .gt. 0) then - do i = is+1, ie+1 - de(i,j,k) = de(i,j,k)*real(aye**3, RKIND) - HI(i,j,k) = HI(i,j,k)*real(aye**3, RKIND) - HII(i,j,k) = HII(i,j,k)*real(aye**3, RKIND) - HeI(i,j,k) = HeI(i,j,k)*real(aye**3, RKIND) - HeII(i,j,k) = HeII(i,j,k)*real(aye**3, RKIND) - HeIII(i,j,k) = HeIII(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 1) then - do i = is+1, ie+1 - HM(i,j,k) = HM(i,j,k)*real(aye**3, RKIND) - H2I(i,j,k) = H2I(i,j,k)*real(aye**3, RKIND) - H2II(i,j,k) = H2II(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 2) then - do i = is+1, ie+1 - DI(i,j,k) = DI(i,j,k)*real(aye**3, RKIND) - DII(i,j,k) = DII(i,j,k)*real(aye**3, RKIND) - HDI(i,j,k) = HDI(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (ispecies .gt. 3) then - do i = is+1, ie+1 - DM(i,j,k) = DM(i,j,k)*real(aye**3, RKIND) - HDII(i,j,k) = HDII(i,j,k)*real(aye**3, RKIND) - HeHII(i,j,k) = HeHII(i,j,k)*real(aye**3, RKIND) - enddo - endif - if (imetal .eq. 1) then - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)*real(aye**3, RKIND) - if (immulti .gt. 0) then - metal_loc(i,j,k) = metal_loc(i,j,k)*real(aye**3, RKIND) - metal_C13(i,j,k) = metal_C13(i,j,k)*real(aye**3, RKIND) - metal_C20(i,j,k) = metal_C20(i,j,k)*real(aye**3, RKIND) - metal_C25(i,j,k) = metal_C25(i,j,k)*real(aye**3, RKIND) - metal_C30(i,j,k) = metal_C30(i,j,k)*real(aye**3, RKIND) - metal_F13(i,j,k) = metal_F13(i,j,k)*real(aye**3, RKIND) - metal_F15(i,j,k) = metal_F15(i,j,k)*real(aye**3, RKIND) - metal_F50(i,j,k) = metal_F50(i,j,k)*real(aye**3, RKIND) - metal_F80(i,j,k) = metal_F80(i,j,k)*real(aye**3, RKIND) - metal_P170(i,j,k)=metal_P170(i,j,k)*real(aye**3, RKIND) - metal_P200(i,j,k)=metal_P200(i,j,k)*real(aye**3, RKIND) - metal_Y19(i,j,k) = metal_Y19(i,j,k)*real(aye**3, RKIND) - endif -!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then - CI(i,j,k) = CI(i,j,k)*real(aye**3, RKIND) - CII(i,j,k) = CII(i,j,k)*real(aye**3, RKIND) - CO(i,j,k) = CO(i,j,k)*real(aye**3, RKIND) - CO2(i,j,k) = CO2(i,j,k)*real(aye**3, RKIND) - OI(i,j,k) = OI(i,j,k)*real(aye**3, RKIND) - OH(i,j,k) = OH(i,j,k)*real(aye**3, RKIND) - H2O(i,j,k) = H2O(i,j,k)*real(aye**3, RKIND) - O2(i,j,k) = O2(i,j,k)*real(aye**3, RKIND) - SiI(i,j,k) = SiI(i,j,k)*real(aye**3, RKIND) - SiOI(i,j,k) = SiOI(i,j,k)*real(aye**3, RKIND) - SiO2I(i,j,k) = SiO2I(i,j,k)*real(aye**3, RKIND) - CH(i,j,k) = CH(i,j,k)*real(aye**3, RKIND) - CH2(i,j,k) = CH2(i,j,k)*real(aye**3, RKIND) - COII(i,j,k) = COII(i,j,k)*real(aye**3, RKIND) - OII(i,j,k) = OII(i,j,k)*real(aye**3, RKIND) - OHII(i,j,k) = OHII(i,j,k)*real(aye**3, RKIND) - H2OII(i,j,k) = H2OII(i,j,k)*real(aye**3, RKIND) - H3OII(i,j,k) = H3OII(i,j,k)*real(aye**3, RKIND) - O2II(i,j,k) = O2II(i,j,k)*real(aye**3, RKIND) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - Mg(i,j,k) = Mg(i,j,k)*real(aye**3, RKIND) - endif - if (idspecies .gt. 1) then - Al(i,j,k) = Al(i,j,k)*real(aye**3, RKIND) - S(i,j,k) = S(i,j,k)*real(aye**3, RKIND) - Fe(i,j,k) = Fe(i,j,k)*real(aye**3, RKIND) - endif - endif - endif -!! endif - enddo - endif - if (idustfield .eq. 1) then - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)*real(aye**3, RKIND) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then -!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (idspecies .gt. 0) then - MgSiO3(i,j,k) = MgSiO3(i,j,k)*real(aye**3, RKIND) - AC(i,j,k) = AC(i,j,k)*real(aye**3, RKIND) - endif - if (idspecies .gt. 1) then - SiM(i,j,k) = SiM(i,j,k)*real(aye**3, RKIND) - FeM(i,j,k) = FeM(i,j,k)*real(aye**3, RKIND) - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*real(aye**3, RKIND) - Fe3O4(i,j,k) = Fe3O4(i,j,k)*real(aye**3, RKIND) - SiO2D(i,j,k) = SiO2D(i,j,k)*real(aye**3, RKIND) - MgO(i,j,k) = MgO(i,j,k)*real(aye**3, RKIND) - FeS(i,j,k) = FeS(i,j,k)*real(aye**3, RKIND) - Al2O3(i,j,k) = Al2O3(i,j,k)*real(aye**3, RKIND) - endif - if (idspecies .gt. 2) then - reforg(i,j,k) = reforg(i,j,k)*real(aye**3, RKIND) - volorg(i,j,k) = volorg(i,j,k)*real(aye**3, RKIND) - H2Oice(i,j,k) = H2Oice(i,j,k)*real(aye**3, RKIND) - endif -!! endif - endif - enddo - endif - enddo -#ifdef _OPENMP -!$omp end parallel do -#endif + factor = real(aye**3, RKIND) + + call my_scale_fields_g( + & ispecies, imetal, idustfield, imchem, + & imabund, idspecies, immulti, igrgr, idsub, factor, + & is, ie, js, je, ks, ke, in, jn, kn, + & d, de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, DM, HDII, HeHII, + & metal, dust, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, + & reforg, volorg, H2Oice, + & metal_loc, metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19) endif diff --git a/src/clib/scale_fields_g.F b/src/clib/scale_fields_g.F new file mode 100644 index 00000000..44dd4fe6 --- /dev/null +++ b/src/clib/scale_fields_g.F @@ -0,0 +1,217 @@ +!======================================================================= +!//////////////////// SUBROUTINE SCALE_FIELDS_G \\\\\\\\\\\\\\\\\\\\\\ + + subroutine my_scale_fields_g( + & ispecies, imetal, idustfield, imchem, + & imabund, idspecies, immulti, igrgr, idsub, factor, + & is, ie, js, je, ks, ke, in, jn, kn, + & d, de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, DM, HDII, HeHII, + & metal, dust, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, + & reforg, volorg, H2Oice, + & metal_loc, metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19) +c ------------------------------------------------------------------- + + implicit NONE +#include "grackle_fortran_types.def" + + integer ispecies, imetal, idustfield, imchem, + & imabund, idspecies, immulti, igrgr, idsub, + & is, ie, js, je, ks, ke, in, jn, kn + + R_PREC factor + + R_PREC d(in,jn,kn), de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), + & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), + & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), + & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), + & DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn), + & metal(in,jn,kn), dust(in,jn,kn), + & CI(in,jn,kn), CII(in,jn,kn), CO(in,jn,kn), CO2(in,jn,kn), + & OI(in,jn,kn), OH(in,jn,kn), H2O(in,jn,kn), O2(in,jn,kn), + & SiI(in,jn,kn), SiOI(in,jn,kn), SiO2I(in,jn,kn), + & CH(in,jn,kn), CH2(in,jn,kn), COII(in,jn,kn), OII(in,jn,kn), + & OHII(in,jn,kn), H2OII(in,jn,kn), H3OII(in,jn,kn), + & O2II(in,jn,kn), + & Mg(in,jn,kn), Al(in,jn,kn), S(in,jn,kn), Fe(in,jn,kn), + & SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn), + & MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), + & AC(in,jn,kn), SiO2D(in,jn,kn), MgO(in,jn,kn), + & FeS(in,jn,kn), Al2O3(in,jn,kn), + & reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn), + & metal_loc(in,jn,kn), metal_C13(in,jn,kn), + & metal_C20(in,jn,kn), metal_C25(in,jn,kn), + & metal_C30(in,jn,kn), + & metal_F13(in,jn,kn), metal_F15(in,jn,kn), + & metal_F50(in,jn,kn), metal_F80(in,jn,kn), + & metal_P170(in,jn,kn), metal_P200(in,jn,kn), + & metal_Y19(in,jn,kn) + + integer i, j, k, t, dj, dk + +!\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// +!======================================================================= + dk = ke - ks + 1 + dj = je - js + 1 + +! parallelize the k and j loops with OpenMP +! flat j and k loops for better parallelism +#ifdef _OPENMP +!$omp parallel do schedule(runtime) private( +!$omp& i, j, k ) +#endif + do t = 0, dk*dj-1 + k = t/dj + ks+1 + j = mod(t,dj) + js+1 + + do i = is+1, ie+1 + d(i,j,k) = d(i,j,k) * factor + enddo + + if (ispecies .gt. 0) then + do i = is+1, ie+1 + de(i,j,k) = de(i,j,k) * factor + HI(i,j,k) = HI(i,j,k) * factor + HII(i,j,k) = HII(i,j,k) * factor + HeI(i,j,k) = HeI(i,j,k) * factor + HeII(i,j,k) = HeII(i,j,k) * factor + HeIII(i,j,k) = HeIII(i,j,k) * factor + enddo + endif + if (ispecies .gt. 1) then + do i = is+1, ie+1 + HM(i,j,k) = HM(i,j,k) * factor + H2I(i,j,k) = H2I(i,j,k) * factor + H2II(i,j,k) = H2II(i,j,k) * factor + enddo + endif + if (ispecies .gt. 2) then + do i = is+1, ie+1 + DI(i,j,k) = DI(i,j,k) * factor + DII(i,j,k) = DII(i,j,k) * factor + HDI(i,j,k) = HDI(i,j,k) * factor + enddo + endif + if (ispecies .gt. 3) then + do i = is+1, ie+1 + DM(i,j,k) = DM(i,j,k) * factor + HDII(i,j,k) = HDII(i,j,k) * factor + HeHII(i,j,k) = HeHII(i,j,k) * factor + enddo + endif + + if (imetal .eq. 1) then + do i = is+1, ie+1 + metal(i,j,k) = metal(i,j,k) * factor + enddo + + if (imchem .eq. 1) then + do i = is+1, ie+1 + CI(i,j,k) = CI(i,j,k) * factor + CII(i,j,k) = CII(i,j,k) * factor + CO(i,j,k) = CO(i,j,k) * factor + CO2(i,j,k) = CO2(i,j,k) * factor + OI(i,j,k) = OI(i,j,k) * factor + OH(i,j,k) = OH(i,j,k) * factor + H2O(i,j,k) = H2O(i,j,k) * factor + O2(i,j,k) = O2(i,j,k) * factor + SiI(i,j,k) = SiI(i,j,k) * factor + SiOI(i,j,k) = SiOI(i,j,k) * factor + SiO2I(i,j,k) = SiO2I(i,j,k) * factor + CH(i,j,k) = CH(i,j,k) * factor + CH2(i,j,k) = CH2(i,j,k) * factor + COII(i,j,k) = COII(i,j,k) * factor + OII(i,j,k) = OII(i,j,k) * factor + OHII(i,j,k) = OHII(i,j,k) * factor + H2OII(i,j,k) = H2OII(i,j,k) * factor + H3OII(i,j,k) = H3OII(i,j,k) * factor + O2II(i,j,k) = O2II(i,j,k) * factor + enddo + endif + + if (immulti .gt. 0) then + do i = is+1, ie+1 + metal_loc(i,j,k) = metal_loc(i,j,k) * factor + metal_C13(i,j,k) = metal_C13(i,j,k) * factor + metal_C20(i,j,k) = metal_C20(i,j,k) * factor + metal_C25(i,j,k) = metal_C25(i,j,k) * factor + metal_C30(i,j,k) = metal_C30(i,j,k) * factor + metal_F13(i,j,k) = metal_F13(i,j,k) * factor + metal_F15(i,j,k) = metal_F15(i,j,k) * factor + metal_F50(i,j,k) = metal_F50(i,j,k) * factor + metal_F80(i,j,k) = metal_F80(i,j,k) * factor + metal_P170(i,j,k) = metal_P170(i,j,k) * factor + metal_P200(i,j,k) = metal_P200(i,j,k) * factor + metal_Y19(i,j,k) = metal_Y19(i,j,k) * factor + enddo + endif + + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + do i = is+1, ie+1 + Mg(i,j,k) = Mg(i,j,k) * factor + enddo + endif + if (idspecies .gt. 1) then + do i = is+1, ie+1 + Al(i,j,k) = Al(i,j,k) * factor + S(i,j,k) = S(i,j,k) * factor + Fe(i,j,k) = Fe(i,j,k) * factor + enddo + endif + endif + + if (idustfield .eq. 1) then + do i = is+1, ie+1 + dust(i,j,k) = dust(i,j,k) * factor + enddo + + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + do i = is+1, ie+1 + MgSiO3(i,j,k) = MgSiO3(i,j,k) * factor + AC(i,j,k) = AC(i,j,k) * factor + enddo + endif + if (idspecies .gt. 1) then + do i = is+1, ie+1 + SiM(i,j,k) = SiM(i,j,k) * factor + FeM(i,j,k) = FeM(i,j,k) * factor + Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k) * factor + Fe3O4(i,j,k) = Fe3O4(i,j,k) * factor + SiO2D(i,j,k) = SiO2D(i,j,k) * factor + MgO(i,j,k) = MgO(i,j,k) * factor + FeS(i,j,k) = FeS(i,j,k) * factor + Al2O3(i,j,k) = Al2O3(i,j,k) * factor + enddo + endif + if (idspecies .gt. 2) then + do i = is+1, ie+1 + reforg(i,j,k) = reforg(i,j,k) * factor + volorg(i,j,k) = volorg(i,j,k) * factor + H2Oice(i,j,k) = H2Oice(i,j,k) * factor + enddo + endif + endif + + endif ! if (idustfield .eq. 1) + + endif ! if (imetal .eq. 1) + + enddo +#ifdef _OPENMP +!$omp end parallel do +#endif + + return + end From 84c0b3e5c3a205444b3e98d9cf7f1b355fc745e2 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 13 Sep 2024 15:32:21 +0100 Subject: [PATCH 110/151] Use standalone scale_fields in solve_rate_cool. --- src/clib/cool_multi_time_g.F | 4 +- src/clib/scale_fields_g.F | 2 +- src/clib/solve_rate_cool_g.F | 301 +++++------------------------------ 3 files changed, 46 insertions(+), 261 deletions(-) diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 9a68ad22..be306b8f 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -298,7 +298,7 @@ subroutine cool_multi_time_g( factor = real(aye**-3, RKIND) - call my_scale_fields_g( + call scale_fields_g( & ispecies, imetal, idustfield, imchem, & imabund, idspecies, immulti, igrgr, idsub, factor, & is, ie, js, je, ks, ke, in, jn, kn, @@ -475,7 +475,7 @@ subroutine cool_multi_time_g( factor = real(aye**3, RKIND) - call my_scale_fields_g( + call scale_fields_g( & ispecies, imetal, idustfield, imchem, & imabund, idspecies, immulti, igrgr, idsub, factor, & is, ie, js, je, ks, ke, in, jn, kn, diff --git a/src/clib/scale_fields_g.F b/src/clib/scale_fields_g.F index 44dd4fe6..debf8b17 100644 --- a/src/clib/scale_fields_g.F +++ b/src/clib/scale_fields_g.F @@ -1,7 +1,7 @@ !======================================================================= !//////////////////// SUBROUTINE SCALE_FIELDS_G \\\\\\\\\\\\\\\\\\\\\\ - subroutine my_scale_fields_g( + subroutine scale_fields_g( & ispecies, imetal, idustfield, imchem, & imabund, idspecies, immulti, igrgr, idsub, factor, & is, ie, js, je, ks, ke, in, jn, kn, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index bfebcacb..0f1b3a5a 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -464,6 +464,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8 heq1, heq2, eqk221, eqk222, eqk131, eqk132, & eqt1, eqt2, eqtdef, dheq, heq, dlogtem, dx_cgs, & c_ljeans + R_PREC factor ! row temporaries @@ -640,27 +641,27 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (iexpand .eq. 1) then - call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, dust, - & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal, idustfield, - & aye**(-3) - & , DM, HDII, HeHII - & , imabund, imchem, idspecies, immulti - & , igrgr, idsub - & , CI, CII, CO, CO2 - & , OI, OH, H2O, O2 - & , SiI, SiOI, SiO2I - & , CH, CH2, COII, OII - & , OHII, H2OII, H3OII, O2II - & , Mg, Al, S, Fe - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , reforg, volorg, H2Oice - & , metal_loc - & , metal_C13, metal_C20, metal_C25, metal_C30 - & , metal_F13, metal_F15, metal_F50, metal_F80 - & , metal_P170, metal_P200, metal_Y19) + factor = real(aye**-3, RKIND) + + call scale_fields_g( + & ispecies, imetal, idustfield, imchem, + & imabund, idspecies, immulti, igrgr, idsub, factor, + & is, ie, js, je, ks, ke, in, jn, kn, + & d, de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, DM, HDII, HeHII, + & metal, dust, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, + & reforg, volorg, H2Oice, + & metal_loc, metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19) endif @@ -2119,27 +2120,27 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (iexpand .eq. 1) then - call scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, dust, - & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal, idustfield, - & aye**3 - & , DM, HDII, HeHII - & , imabund, imchem, idspecies, immulti - & , igrgr, idsub - & , CI, CII, CO, CO2 - & , OI, OH, H2O, O2 - & , SiI, SiOI, SiO2I - & , CH, CH2, COII, OII - & , OHII, H2OII, H3OII, O2II - & , Mg, Al, S, Fe - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , reforg, volorg, H2Oice - & , metal_loc - & , metal_C13, metal_C20, metal_C25, metal_C30 - & , metal_F13, metal_F15, metal_F50, metal_F80 - & , metal_P170, metal_P200, metal_Y19) + factor = real(aye**3, RKIND) + + call scale_fields_g( + & ispecies, imetal, idustfield, imchem, + & imabund, idspecies, immulti, igrgr, idsub, factor, + & is, ie, js, je, ks, ke, in, jn, kn, + & d, de, HI, HII, HeI, HeII, HeIII, + & HM, H2I, H2II, DI, DII, HDI, DM, HDII, HeHII, + & metal, dust, + & CI, CII, CO, CO2, + & OI, OH, H2O, O2, + & SiI, SiOI, SiO2I, + & CH, CH2, COII, OII, + & OHII, H2OII, H3OII, O2II, + & Mg, Al, S, Fe, + & SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4, + & AC, SiO2D, MgO, FeS, Al2O3, + & reforg, volorg, H2Oice, + & metal_loc, metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19) endif @@ -2202,222 +2203,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, return end -c ----------------------------------------------------------- -! This routine scales the density fields from comoving to -! proper densities (and back again). - - subroutine scale_fields_g(d, de, HI, HII, HeI, HeII, HeIII, - & HM, H2I, H2II, DI, DII, HDI, metal, dust, - & is, ie, js, je, ks, ke, - & in, jn, kn, ispecies, imetal, idustfield, - & factor - & , DM, HDII, HeHII - & , imabund, imchem, idspecies, immulti - & , igrgr, idsub - & , CI, CII, CO, CO2 - & , OI, OH, H2O, O2 - & , SiI, SiOI, SiO2I - & , CH, CH2, COII, OII - & , OHII, H2OII, H3OII, O2II - & , Mg, Al, S, Fe - & , SiM, FeM, Mg2SiO4, MgSiO3, Fe3O4 - & , AC, SiO2D, MgO, FeS, Al2O3 - & , reforg, volorg, H2Oice - & , metal_loc - & , metal_C13, metal_C20, metal_C25, metal_C30 - & , metal_F13, metal_F15, metal_F50, metal_F80 - & , metal_P170, metal_P200, metal_Y19) -c ------------------------------------------------------------------- - - implicit NONE -#include "grackle_fortran_types.def" - -! Arguments - - integer in, jn, kn, is, ie, js, je, ks, ke, ispecies, imetal, - & idustfield - & , imabund, imchem, idspecies, immulti, igrgr, idsub - R_PREC de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), - & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), - & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), - & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), - & d(in,jn,kn), metal(in,jn,kn), dust(in,jn,kn) - R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) - & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) - & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) - & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) - & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) - & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) - & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) - & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) - & , S(in,jn,kn) , Fe(in,jn,kn) - R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) - & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) - & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) - & , Al2O3(in,jn,kn) - & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) - R_PREC metal_loc(in,jn,kn) - & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) - & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) - & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) - & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) - & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) - & , metal_Y19(in,jn,kn) - real*8 factor - -! locals - - integer i, j, k - -! Multiply all fields by factor (1/a^3 or a^3) - - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - d(i,j,k) = d(i,j,k)*factor - enddo - enddo - enddo - - if (ispecies .gt. 0) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - de(i,j,k) = de(i,j,k)*factor - HI(i,j,k) = HI(i,j,k)*factor - HII(i,j,k) = HII(i,j,k)*factor - HeI(i,j,k) = HeI(i,j,k)*factor - HeII(i,j,k) = HeII(i,j,k)*factor - HeIII(i,j,k) = HeIII(i,j,k)*factor - enddo - enddo - enddo - endif - if (ispecies .gt. 1) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - HM(i,j,k) = HM(i,j,k)*factor - H2I(i,j,k) = H2I(i,j,k)*factor - H2II(i,j,k) = H2II(i,j,k)*factor - enddo - enddo - enddo - endif - if (ispecies .gt. 2) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - DI(i,j,k) = DI(i,j,k)*factor - DII(i,j,k) = DII(i,j,k)*factor - HDI(i,j,k) = HDI(i,j,k)*factor - enddo - enddo - enddo - endif - if (ispecies .gt. 3) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - DM(i,j,k) = DM(i,j,k)*factor - HDII(i,j,k) = HDII(i,j,k)*factor - HeHII(i,j,k) = HeHII(i,j,k)*factor - enddo - enddo - enddo - endif - if (imetal .eq. 1) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - metal(i,j,k) = metal(i,j,k)*factor - if (immulti .gt. 0) then - metal_loc(i,j,k) = metal_loc(i,j,k)*factor - metal_C13(i,j,k) = metal_C13(i,j,k)*factor - metal_C20(i,j,k) = metal_C20(i,j,k)*factor - metal_C25(i,j,k) = metal_C25(i,j,k)*factor - metal_C30(i,j,k) = metal_C30(i,j,k)*factor - metal_F13(i,j,k) = metal_F13(i,j,k)*factor - metal_F15(i,j,k) = metal_F15(i,j,k)*factor - metal_F50(i,j,k) = metal_F50(i,j,k)*factor - metal_F80(i,j,k) = metal_F80(i,j,k)*factor - metal_P170(i,j,k)=metal_P170(i,j,k)*factor - metal_P200(i,j,k)=metal_P200(i,j,k)*factor - metal_Y19(i,j,k) = metal_Y19(i,j,k)*factor - endif -!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (imchem .eq. 1) then - CI(i,j,k) = CI(i,j,k)*factor - CII(i,j,k) = CII(i,j,k)*factor - CO(i,j,k) = CO(i,j,k)*factor - CO2(i,j,k) = CO2(i,j,k)*factor - OI(i,j,k) = OI(i,j,k)*factor - OH(i,j,k) = OH(i,j,k)*factor - H2O(i,j,k) = H2O(i,j,k)*factor - O2(i,j,k) = O2(i,j,k)*factor - SiI(i,j,k) = SiI(i,j,k)*factor - SiOI(i,j,k) = SiOI(i,j,k)*factor - SiO2I(i,j,k) = SiO2I(i,j,k)*factor - CH(i,j,k) = CH(i,j,k)*factor - CH2(i,j,k) = CH2(i,j,k)*factor - COII(i,j,k) = COII(i,j,k)*factor - OII(i,j,k) = OII(i,j,k)*factor - OHII(i,j,k) = OHII(i,j,k)*factor - H2OII(i,j,k) = H2OII(i,j,k)*factor - H3OII(i,j,k) = H3OII(i,j,k)*factor - O2II(i,j,k) = O2II(i,j,k)*factor - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - Mg(i,j,k) = Mg(i,j,k)*factor - endif - if (idspecies .gt. 1) then - Al(i,j,k) = Al(i,j,k)*factor - S(i,j,k) = S(i,j,k)*factor - Fe(i,j,k) = Fe(i,j,k)*factor - endif - endif - endif -!! endif - enddo - enddo - enddo - endif - if (idustfield .eq. 1) then - do k = ks+1, ke+1 - do j = js+1, je+1 - do i = is+1, ie+1 - dust(i,j,k) = dust(i,j,k)*factor - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then -!! if (metal(i,j,k) .gt. 1.d-9 * d(i,j,k)) then - if (idspecies .gt. 0) then - MgSiO3(i,j,k) = MgSiO3(i,j,k)*factor - AC(i,j,k) = AC(i,j,k)*factor - endif - if (idspecies .gt. 1) then - SiM(i,j,k) = SiM(i,j,k)*factor - FeM(i,j,k) = FeM(i,j,k)*factor - Mg2SiO4(i,j,k) = Mg2SiO4(i,j,k)*factor - Fe3O4(i,j,k) = Fe3O4(i,j,k)*factor - SiO2D(i,j,k) = SiO2D(i,j,k)*factor - MgO(i,j,k) = MgO(i,j,k)*factor - FeS(i,j,k) = FeS(i,j,k)*factor - Al2O3(i,j,k) = Al2O3(i,j,k)*factor - endif - if (idspecies .gt. 2) then - reforg(i,j,k) = reforg(i,j,k)*factor - volorg(i,j,k) = volorg(i,j,k)*factor - H2Oice(i,j,k) = H2Oice(i,j,k)*factor - endif -!! endif - endif - enddo - enddo - enddo - endif - - return - end - c ----------------------------------------------------------- ! This routine ensures that the species aren't below tiny. From 3de14ae3ebf0729ecff0315be744abf9118141c7 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 18 Sep 2024 12:32:59 +0100 Subject: [PATCH 111/151] Make sure dust cooling is additive when dust_species > 0. --- src/clib/cool1d_multi_g.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 7d70b5ba..e47cb67a 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1414,7 +1414,7 @@ subroutine cool1d_multi_g( endif if (idspecies .gt. 1) then - Ldst(i) = - ( + Ldst(i) = Ldst(i) - ( & gasSiM (i) * (tgas(i) - tSiM (i)) & + gasFeM (i) * (tgas(i) - tFeM (i)) & + gasMg2SiO4 (i) * (tgas(i) - tMg2SiO4 (i)) @@ -1427,7 +1427,7 @@ subroutine cool1d_multi_g( endif if (idspecies .gt. 2) then - Ldst(i) = - ( + Ldst(i) = Ldst(i) - ( & gasreforg (i) * (tgas(i) - treforg (i)) & + gasvolorg (i) * (tgas(i) - tvolorg (i)) & + gasH2Oice (i) * (tgas(i) - tH2Oice (i)) From 2682bf6b7218735174a30d80e5d5b93f23d0adc8 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 18 Sep 2024 12:34:52 +0100 Subject: [PATCH 112/151] Add tabulated_cooling_minimum_temperature to supplement metal chemistry with tabulated cooling. --- src/clib/grackle_chemistry_data_fields.def | 11 +++++++++++ src/clib/initialize_chemistry_data.c | 14 ++++++++++++++ src/include/grackle_chemistry_data.h | 11 +++++++++++ src/include/grackle_fortran_interface.def | 1 + 4 files changed, 37 insertions(+) diff --git a/src/clib/grackle_chemistry_data_fields.def b/src/clib/grackle_chemistry_data_fields.def index 9fe88c78..d31a2f45 100644 --- a/src/clib/grackle_chemistry_data_fields.def +++ b/src/clib/grackle_chemistry_data_fields.def @@ -50,6 +50,17 @@ ENTRY(metal_cooling, INT, FALSE) 0) off, 1) on */ ENTRY(metal_chemistry, INT, FALSE) +/* minimum temperature to include tabulated metal cooling. + This is used to supplement the non-equilibrium metal cooling + from setting metal_chemistry=1, which is only valid up to T~1e4 K. + - A value of -1.0 is used to specify no minimum temperature, i.e., + tabulated cooling is always used. + - A value of -2.0 indicates the parameter is unset. If unset, the + following behavior is applied: + - if metal_chemistry = 0, this is set to -1.0 (i.e., disabled) + - if metal_chemistry = 1, this is set to 1e4 K. */ +ENTRY(tabulated_cooling_minimum_temperature, DOUBLE, -2.0) + /* Flag to solve grain growth reactions */ ENTRY(grain_growth, INT, FALSE) diff --git a/src/clib/initialize_chemistry_data.c b/src/clib/initialize_chemistry_data.c index 2f022e31..73183d4e 100644 --- a/src/clib/initialize_chemistry_data.c +++ b/src/clib/initialize_chemistry_data.c @@ -404,6 +404,20 @@ int local_initialize_chemistry_data(chemistry_data *my_chemistry, fprintf(stdout, "Initializing grackle data.\n"); } + /* Set the minimum temperature for using tabulated metal cooling. */ + if (my_chemistry->tabulated_cooling_minimum_temperature < -1.0) { + if (my_chemistry->metal_chemistry > 0) { + my_chemistry->tabulated_cooling_minimum_temperature = 1e4; + } + else { + my_chemistry->tabulated_cooling_minimum_temperature = -1.0; + } + if (grackle_verbose) { + fprintf(stdout, "Setting tabulated_cooling_minimum_temperature to %g.\n", + my_chemistry->tabulated_cooling_minimum_temperature); + } + } + // Activate dust chemistry machinery. if (my_chemistry->dust_chemistry > 0) { diff --git a/src/include/grackle_chemistry_data.h b/src/include/grackle_chemistry_data.h index bbe2b74d..94865f45 100644 --- a/src/include/grackle_chemistry_data.h +++ b/src/include/grackle_chemistry_data.h @@ -80,6 +80,17 @@ typedef struct /* Flag to solve metal chemistry */ int metal_chemistry; + /* minimum temperature to include tabulated metal cooling. + This is used to supplement the non-equilibrium metal cooling + from setting metal_chemistry=1, which is only valid up to T~1e4 K. + - A value of -1.0 is used to specify no minimum temperature, i.e., + tabulated cooling is always used. + - A value of -2.0 indicates the parameter is unset. If unset, the + following behavior is applied: + - if metal_chemistry = 0, this is set to -1.0 (i.e., disabled) + - if metal_chemistry = 1, this is set to 1e4 K. */ + double tabulated_cooling_minimum_temperature; + /* Flag to solve grain growth reactions */ int grain_growth; diff --git a/src/include/grackle_fortran_interface.def b/src/include/grackle_fortran_interface.def index cdf75e3b..bd86796c 100644 --- a/src/include/grackle_fortran_interface.def +++ b/src/include/grackle_fortran_interface.def @@ -152,6 +152,7 @@ c This is the fortran definition of grackle_chemistry_data INTEGER(C_INT) :: primordial_chemistry INTEGER(C_INT) :: dust_chemistry INTEGER(C_INT) :: metal_cooling + REAL(C_DOUBLE) :: tabulated_cooling_minimum_temperature INTEGER(C_INT) :: UVbackground TYPE(C_PTR) :: grackle_data_file INTEGER(C_INT) :: cmb_temperature_floor From 70eac5cf0a088568b3ed0679f2a097ab41d3f497 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Wed, 18 Sep 2024 14:42:47 +0100 Subject: [PATCH 113/151] Implement temperature threshold for supplementing metal chemistry with tabulated cooling. --- src/clib/calculate_cooling_time.c | 3 ++- src/clib/cool1d_multi_g.F | 24 ++++++++++++++++-------- src/clib/cool_multi_time_g.F | 7 ++++--- src/clib/lookup_cool_rates0d.F | 7 ++++--- src/clib/solve_chemistry.c | 3 ++- src/clib/solve_rate_cool_g.F | 11 ++++++----- 6 files changed, 34 insertions(+), 21 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 2292fa84..029fe898 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -76,7 +76,7 @@ extern void FORTRAN_NAME(cool_multi_time_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iTfloor, gr_float *Tfloor_scalar, gr_float *Tfloor, - int *imchem, int *igrgr, int *ipcont, + int *imchem, int *igrgr, int *ipcont, double *tmcool, gr_float *DM, gr_float *HDII, gr_float *HeHII, gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2, gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2, @@ -352,6 +352,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->metal_chemistry, &my_chemistry->grain_growth, &my_chemistry->use_primordial_continuum_opacity, + &my_chemistry->tabulated_cooling_minimum_temperature, my_fields->DM_density, my_fields->HDII_density, my_fields->HeHII_density, diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index e47cb67a..60e58fd5 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -45,7 +45,7 @@ subroutine cool1d_multi_g( & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, & itmask - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -145,7 +145,7 @@ subroutine cool1d_multi_g( real*8 aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, - & gamma, fh, clEleFra, Tfloor_scalar + & gamma, fh, clEleFra, Tfloor_scalar, tmcool R_PREC d(in,jn,kn), e(in,jn,kn), & u(in,jn,kn), v(in,jn,kn), w(in,jn,kn), & de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), @@ -359,8 +359,7 @@ subroutine cool1d_multi_g( ! Iteration mask logical itmask(in), anydust, interp - logical itmask_line(in), itmask_tmp(in) - logical itmask_metal(in) + logical itmask_metal(in), itmask_tab(in) !!#define CALCULATE_TGAS_SELF_CONSISTENTLY #ifdef CALCULATE_TGAS_SELF_CONSISTENTLY integer iter_tgas @@ -1835,7 +1834,16 @@ subroutine cool1d_multi_g( if (imcool .eq. 1) then - if (imchem .eq. 0) then +! Determine if the temperature is above the threshold to do tabulated cooling. + do i = is+1, ie+1 + itmask_tab(i) = itmask_metal(i) + if ( itmask_tab(i) ) then + if (( tmcool .gt. 0.0d0 ) .and. + & ( tgas(i) .lt. tmcool )) then + itmask_tab(i) = .false. + endif + endif + enddo if (clnew .eq. 1) then @@ -1847,7 +1855,7 @@ subroutine cool1d_multi_g( & metGridRank, metGridDim, & metPar1, metPar2, metPar3, & metDataSize, metCooling, metHeating, - & itmask) + & itmask_tab) else @@ -1859,11 +1867,11 @@ subroutine cool1d_multi_g( & clEleFra, metGridRank, metGridDim, & metPar1, metPar2, metPar3, metPar4, metPar5, & metDataSize, metCooling, metHeating, - & itmask) + & itmask_tab) endif - else ! imchem + if (imchem .eq. 1) then ! --- C/O fine-structure, metal molecular rotational cooling for low temperatures --- diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index be306b8f..2bb72ef4 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -33,7 +33,7 @@ subroutine cool_multi_time_g( & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -131,7 +131,8 @@ subroutine cool_multi_time_g( real*8 aye, temstart, temend, & utem, uxyz, uaye, urho, utim, - & gamma, fh, z_solar, fgr, clEleFra, Tfloor_scalar + & gamma, fh, z_solar, fgr, clEleFra, Tfloor_scalar, + & tmcool R_PREC d(in,jn,kn), e(in,jn,kn), & u(in,jn,kn), v(in,jn,kn), w(in,jn,kn), & de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), @@ -391,7 +392,7 @@ subroutine cool_multi_time_g( & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, itmask - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index eca1fcae..ffc6effd 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -56,7 +56,7 @@ subroutine lookup_cool_rates0d(output, dtit, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI, kphHeI, kphHeII, kdissH2I, & photogamma, xH2shield, chunit, itmask - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -145,7 +145,8 @@ subroutine lookup_cool_rates0d(output, dtit, real*8 dx_cgs, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, z_solar, - & fgr, dtemstart, dtemend, clEleFra, Tfloor_scalar + & fgr, dtemstart, dtemend, clEleFra, Tfloor_scalar, + & tmcool ! Density, energy and velocity fields fields integer, parameter :: i_eng = 52 @@ -547,7 +548,7 @@ subroutine lookup_cool_rates0d(output, dtit, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, itmask - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 9d2eeabe..9dcb4add 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -87,7 +87,7 @@ extern void FORTRAN_NAME(solve_rate_cool_g)( double *metHeating, int *clnew, int *iVheat, int *iMheat, gr_float *Vheat, gr_float *Mheat, int *iTfloor, gr_float *Tfloor_scalar, gr_float *Tfloor, - int *imchem, int *igrgr, int *ipcont, + int *imchem, int *igrgr, int *ipcont, double *tmcool, gr_float *DM, gr_float *HDII, gr_float *HeHII, gr_float *CI, gr_float *CII, gr_float *CO, gr_float *CO2, gr_float *OI, gr_float *OH, gr_float *H2O, gr_float *O2, @@ -442,6 +442,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->metal_chemistry, &my_chemistry->grain_growth, &my_chemistry->use_primordial_continuum_opacity, + &my_chemistry->tabulated_cooling_minimum_temperature, my_fields->DM_density, my_fields->HDII_density, my_fields->HeHII_density, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 0f1b3a5a..ebbaf78b 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -47,7 +47,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, - & imchem, igrgr, ipcont + & imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -257,7 +257,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8 dx, dt, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, dtoh, z_solar, - & fgr, dtemstart, dtemend, clEleFra, Tfloor_scalar + & fgr, dtemstart, dtemend, clEleFra, Tfloor_scalar, + & tmcool ! Density, energy and velocity fields fields @@ -841,7 +842,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, itmask - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 & , OI, OH, H2O, O2 @@ -1625,7 +1626,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a @@ -1760,7 +1761,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) - & , imchem, igrgr, ipcont + & , imchem, igrgr, ipcont, tmcool & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a & , k148a, k149a, k150a, k151a, k152a From 7acc064fbdf12ffc7fef6b894ebde4012a7f90e4 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 19 Sep 2024 18:03:24 +0100 Subject: [PATCH 114/151] Remove unnecessary variable initialization and optimize some arithmetic. --- src/clib/cool1d_multi_g.F | 35 +++++++++-------------------------- 1 file changed, 9 insertions(+), 26 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 60e58fd5..c84de98d 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -649,23 +649,6 @@ subroutine cool1d_multi_g( endif enddo -! initialize arrays - do i = is+1, ie+1 - if ( itmask(i) ) then - Lpri(i) = 0.d0 - LH2 (i) = 0.d0 - LHD (i) = 0.d0 - LCI (i) = 0.d0 - LCII(i) = 0.d0 - LOI (i) = 0.d0 - LCO (i) = 0.d0 - LOH (i) = 0.d0 - LH2O(i) = 0.d0 - Ldst(i) = 0.d0 - LCIE(i) = 0.d0 - endif - enddo - ! Compute interpolation indices if (interp) then @@ -800,9 +783,9 @@ subroutine cool1d_multi_g( G = tiny8 endif - LH2(i) = - (L - G) / dom * H2I(i,j,k)/2.d0 + LH2(i) = ih2cox * (G - L) / dom * H2I(i,j,k)/2.d0 if (LH2(i) .ne. LH2(i)) LH2(i) = 0.d0 - edot(i) = edot(i) + ih2cox*LH2(i) + edot(i) = edot(i) + LH2(i) endif enddo @@ -1025,7 +1008,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LHD(i) = - (L - G) / dom * HDI(i,j,k)/3.d0 + LHD(i) = (G - L) / dom * HDI(i,j,k)/3.d0 if (LHD(i) .ne. LHD(i)) LHD(i) = 0.d0 edot(i) = edot(i) + LHD(i) @@ -1898,7 +1881,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LCI(i) = - (L - G) / dom * CI(i,j,k)/12.d0 + LCI(i) = (G - L) / dom * CI(i,j,k)/12.d0 if (LCI(i) .ne. LCI(i)) LCI(i) = 0.d0 edot(i) = edot(i) + LCI(i) @@ -1922,7 +1905,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LCII(i) = - (L - G) / dom * CII(i,j,k)/12.d0 + LCII(i) = (G - L) / dom * CII(i,j,k)/12.d0 if (LCII(i) .ne. LCII(i)) LCII(i) = 0.d0 edot(i) = edot(i) + LCII(i) @@ -1946,7 +1929,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LOI(i) = - (L - G) / dom * OI(i,j,k)/16.d0 + LOI(i) = (G - L) / dom * OI(i,j,k)/16.d0 if (LOI(i) .ne. LOI(i)) LOI(i) = 0.d0 edot(i) = edot(i) + LOI(i) @@ -1972,7 +1955,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LCO(i) = - (L - G) / dom * CO(i,j,k)/28.d0 + LCO(i) = (G - L) / dom * CO(i,j,k)/28.d0 if (LCO(i) .ne. LCO(i)) LCO(i) = 0.d0 edot(i) = edot(i) + LCO(i) @@ -1996,7 +1979,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LOH(i) = - (L - G) / dom * OH(i,j,k)/17.d0 + LOH(i) = (G - L) / dom * OH(i,j,k)/17.d0 if (LOH(i) .ne. LOH(i)) LOH(i) = 0.d0 edot(i) = edot(i) + LOH(i) @@ -2020,7 +2003,7 @@ subroutine cool1d_multi_g( G = tiny8 endif - LH2O(i) = - (L - G) / dom * H2O(i,j,k)/18.d0 + LH2O(i) = (G - L) / dom * H2O(i,j,k)/18.d0 if (LH2O(i) .ne. LH2O(i)) LH2O(i) = 0.d0 edot(i) = edot(i) + LH2O(i) From f433acbae8de834158c3e54ad1e7611006c308a9 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 19 Sep 2024 18:08:40 +0100 Subject: [PATCH 115/151] Remove some commented out debugging print. --- src/clib/cool1d_multi_g.F | 72 --------------------------------------- 1 file changed, 72 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index c84de98d..6dffb5b7 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -2059,77 +2059,5 @@ subroutine cool1d_multi_g( end if enddo -!!!!! output cooling rate for debug -! d_max = 0._DKIND -! do i = is+1, ie+1 -! if (itmask(i)) then -! if (d(i,j,k) .gt. d_max) then -! i_max = i -! d_max = d(i,j,k) -! endif -! endif -! enddo - -! if (d_max * dom .gt. 1.e13_DKIND) then -C edotunit = coolunit*dom/mh ! = vbase1**2 / tbase1 -C open(10,file='nL.dat',status='unknown',form='formatted' -C & , access='append' -C & ) -C do i = is+1, ie+1 -C if ( itmask(i) ) then -C write(6,'(15E13.5)') -C & d(i,j,k)*dom -C & , tgas(i) -C & , Lpri(i)/d(i,j,k)*edotunit -C & , LH2 (i)/d(i,j,k)*edotunit -C & , LHD (i)/d(i,j,k)*edotunit -C & , LCI (i)/d(i,j,k)*edotunit -C & , LCII(i)/d(i,j,k)*edotunit -C & , LOI (i)/d(i,j,k)*edotunit -C & , LCO (i)/d(i,j,k)*edotunit -C & , LOH (i)/d(i,j,k)*edotunit -C & , LH2O(i)/d(i,j,k)*edotunit -C & , Ldst(i)/d(i,j,k)*edotunit -C & , LCIE(i)/d(i,j,k)*edotunit -C & , tau_con(i) -C endif -C enddo -C flush(6) -C close(10) -! endif - -!! do i = is+1, ie+1 -!! if ( itmask(i) ) then -!! if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then - -!! write(*,'(16E12.5)') d(i,j,k)*dom -!! & , tSiM (i), tFeM (i), tMg2SiO4 (i) -!! & , tMgSiO3 (i), tFe3O4 (i), tAC (i) -!! & , tSiO2D (i), tMgO (i), tFeS (i) -!! & , tAl2O3 (i), treforg (i) -!! & , tvolorg (i), tH2Oice (i), tdust (i) -!! & , tgas(i) -!! write(*,'(15E12.5)') d(i,j,k)*dom -!! & , sgSiM (i), sgFeM (i), sgMg2SiO4 (i) -!! & , sgMgSiO3 (i), sgFe3O4 (i), sgAC (i) -!! & , sgSiO2D (i), sgMgO (i), sgFeS (i) -!! & , sgAl2O3 (i), sgreforg (i) -!! & , sgvolorg (i), sgH2Oice (i), sgtot (i) -!! do item = 1, gr_N(2) -!! write(*,'(F5.2, 14E9.2)') gr_Td(item) -!! & , alSiM(item,i), alFeM(item,i) -!! & , alMg2SiO4(item,i), alMgSiO3(item,i) -!! & , alFe3O4(item,i), alAC(item,i) -!! & , alSiO2D(item,i), alMgO(item,i) -!! & , alFeS(item,i), alAl2O3(item,i) -!! & , alreforg(item,i) -!! & , alvolorg(item,i), alH2Oice(item,i) -!! & , altot(item,i) -!! enddo - -!! endif -!! endif -!! enddo - return end From c04b2014d6e66bbb467111d2564857b1988447a8 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 20 Sep 2024 10:50:31 +0100 Subject: [PATCH 116/151] Make velocity unit fix consistent with main. --- src/clib/solve_rate_cool_g.F | 17 ++++------------- 1 file changed, 4 insertions(+), 13 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index ebbaf78b..eb8af3f2 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -580,21 +580,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dom = urho*(aye**3)/mh tbase1 = utim - xbase1 = uxyz/(aye*uaye) ! uxyz is [x]*a = [x]*[a]*a - dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 - + xbase1 = uxyz/(aye*uaye) ! uxyz is [x]*a = [x]*[a]*a' ' + dbase1 = urho*(aye*uaye)**3 ! urho is [dens]/a^3 = [dens]/([a]*a')^3 ' coolunit = (uaye**5 * xbase1**2 * mh**2) / (tbase1**3 * dbase1) -! uvel = uxyz / utim - uvel = xbase1 / tbase1 * uaye - ! correct the dependency on uaye (Aug 2020, Gen Chiaki) -c chunit = (7.17775e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 4.5 eV per H2 formed + uvel = (uxyz/aye) / utim c chunit = (1.60218e-12_DKIND)/(2._DKIND*uvel*uvel*mh) ! 1 eV per H2 formed - chunit = (1.60218e-12_DKIND)/(uvel*uvel*mh) - ! 1 eV per REACTION (Feb 2020, Gen Chiaki) -C write(*,'(A2,8E13.5)') -C & '#', uaye, xbase1, tbase1, dbase1, coolunit, dom -C & , chunit -C & , coolunit*dom/mh ! = vbase1**2 / tbase1 + chunit = (1.60218e-12_DKIND)/(uvel*uvel*mh) ! 1 eV per REACTION (Feb 2020, Gen Chiaki) dx_cgs = dx * xbase1 c_ljeans = sqrt((gamma * pi * kboltz) / From 44a5c190f61e72fa1de584547ee2d9d28e39160f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 17 Oct 2024 16:24:19 +0100 Subject: [PATCH 117/151] Simplify itmask_metal calculation and limit to one place. --- src/clib/cool1d_multi_g.F | 25 ++++++------- src/clib/cool_multi_time_g.F | 4 +-- src/clib/lookup_cool_rates0d.F | 22 ++++-------- src/clib/solve_rate_cool_g.F | 66 +++++++--------------------------- 4 files changed, 34 insertions(+), 83 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 6dffb5b7..23d7ad7e 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -44,7 +44,7 @@ subroutine cool1d_multi_g( & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, & iisrffield, isrf_habing, - & itmask + & itmask, itmask_metal & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -223,7 +223,8 @@ subroutine cool1d_multi_g( & gphdl1, dom_inv, tau, ciefudge, & coolunit, dbase1, tbase1, xbase1, & nH2, nother, nSSh, nratio, nssh_he, nratio_he, - & fSShHI, fSShHeI, pe_eps, pe_X, grbeta, ih2cox + & fSShHI, fSShHeI, pe_eps, pe_X, grbeta, ih2cox, + & min_metallicity integer itd ! Slice locals @@ -408,6 +409,9 @@ subroutine cool1d_multi_g( ! multiplicative factor for including/excluding H2 cooling ih2cox = real(ih2co, DKIND) +! ignore metal chemistry/cooling below this metallicity + min_metallicity = 1.d-9 / z_solar + ! Initialize edot do i = is+1, ie+1 @@ -1053,17 +1057,14 @@ subroutine cool1d_multi_g( endif ! Iteration mask for metal-rich cells - - do i = is+1, ie+1 - itmask_metal(i) = .false. - enddo if (imetal .eq. 1) then - do i = is+1, ie + 1 - itmask_metal(i) = itmask(i) - if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then - itmask_metal(i) = .false. - endif - enddo + where (metallicity .ge. min_metallicity) + itmask_metal = itmask + elsewhere + itmask_metal = .false. + end where + else + itmask_metal = .false. endif ! Compute grain size increment diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 2bb72ef4..387dc39b 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -286,7 +286,7 @@ subroutine cool_multi_time_g( ! Iteration mask for multi_cool - logical itmask(in) + logical itmask(in), itmask_metal(in) !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -391,7 +391,7 @@ subroutine cool_multi_time_g( & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, - & iisrffield, isrf_habing, itmask + & iisrffield, isrf_habing, itmask, itmask_metal & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index ffc6effd..39ad19fd 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -55,7 +55,7 @@ subroutine lookup_cool_rates0d(output, dtit, & h2dust, ncrn, ncrd1, ncrd2, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI, kphHeI, kphHeII, kdissH2I, - & photogamma, xH2shield, chunit, itmask + & photogamma, xH2shield, chunit, itmask, itmask_metal & , imchem, igrgr, ipcont, tmcool & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a @@ -141,7 +141,7 @@ subroutine lookup_cool_rates0d(output, dtit, & iH2shield, iradshield, & iradtrans, irt_honly, iisrffield & ,imchem, igrgr, ipcont - logical itmask, anydust + logical itmask, itmask_metal, anydust real*8 dx_cgs, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, z_solar, @@ -408,23 +408,12 @@ subroutine lookup_cool_rates0d(output, dtit, integer imp_eng, isp real*8 scoef, acoef - real*8 atten, H2delta, h2heatfac - logical itmask_metal + real*8 atten, H2delta, h2heatfac, min_metallicity ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= -! Iteration mask for metal-rich cells - - itmask_metal = .false. - if (imetal .eq. 1) then - itmask_metal = itmask - if (metal .lt. 1.e-9_DKIND * d) then - itmask_metal = .false. - endif - endif - if ( ispecies .gt. 0 ) then de = dsp( 1) HI = dsp( 2) @@ -547,7 +536,7 @@ subroutine lookup_cool_rates0d(output, dtit, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, - & iisrffield, isrf_habing, itmask + & iisrffield, isrf_habing, itmask, itmask_metal & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -641,7 +630,8 @@ subroutine lookup_cool_rates0d(output, dtit, & k31shield, h2dust, ncrn, ncrd1, ncrd2, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & iradtrans, kdissH2I, xH2shield, itmask + & iradtrans, kdissH2I, xH2shield, itmask, + & itmask_metal & , fh, metal & , DM, HDII, HeHII, imetal, imchem, igrgr & , CI, CII, CO, CO2 diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index eb8af3f2..263c7fba 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -633,7 +633,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (iexpand .eq. 1) then - factor = real(aye**-3, RKIND) + factor = real(aye**(-3), RKIND) call scale_fields_g( & ispecies, imetal, idustfield, imchem, @@ -759,21 +759,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif endif ! end rad trans check (divergent from original code) -! Iteration mask for metal-rich cells - do i = is+1, ie+1 - itmask_metal(i) = .false. - enddo - if (imetal .eq. 1) then - do i = is+1, ie + 1 - itmask_metal(i) = itmask(i) - if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then - itmask_metal(i) = .false. - endif - enddo - endif - - - ! Set time elapsed to zero for each cell in 1D section do i = is+1, ie+1 @@ -832,7 +817,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat, Mheat, & iTfloor, Tfloor_scalar, Tfloor, - & iisrffield, isrf_habing, itmask + & iisrffield, isrf_habing, itmask, itmask_metal & , imchem, igrgr, ipcont, tmcool & , DM, HDII, HeHII & , CI, CII, CO, CO2 @@ -925,7 +910,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & k31shield, h2dust, ncrn, ncrd1, ncrd2, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & iradtrans, kdissH2I, xH2shield, itmask + & iradtrans, kdissH2I, xH2shield, itmask, + & itmask_metal & , fh, metal & , DM, HDII, HeHII, imetal, imchem, igrgr & , CI, CII, CO, CO2 @@ -1306,7 +1292,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dedot_prev, HIdot_prev, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask + & itmask, itmask_metal & , DM, HDII, HeHII, imetal, metal & , imchem, idspecies, igrgr, idsub & , CI, CII, CO, CO2 @@ -1616,7 +1602,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), - & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) + & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i), + & itmask_metal(i) & , imchem, igrgr, ipcont, tmcool & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a @@ -1751,7 +1738,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), - & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i) + & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i), + & itmask_metal(i) & , imchem, igrgr, ipcont, tmcool & , k125a, k129a, k130a, k131a, k132a & , k133a, k134a, k135a, k136a, k137a @@ -2434,7 +2422,8 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & h2dust, ncrn, ncrd1, ncrd2, & t1, t2, tdef, logtem, indixe, & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & iradtrans, kdissH2I, xH2shield, itmask + & iradtrans, kdissH2I, xH2shield, itmask, + & itmask_metal & , fh, metal & , DM, HDII, HeHII, imetal, imchem, igrgr & , CI, CII, CO, CO2 @@ -2978,20 +2967,6 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, enddo endif -! Iteration mask for metal-rich cells - - do i = is+1, ie+1 - itmask_metal(i) = .false. - enddo - if (imetal .eq. 1) then - do i = is+1, ie + 1 - itmask_metal(i) = itmask(i) - if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then - itmask_metal(i) = .false. - endif - enddo - endif - ! Compute grain size increment if ( (anydust) .and. (idspecies .gt. 0) ) then @@ -4168,7 +4143,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & dedot_prev, HIdot_prev, & iradtrans, irt_honly, & kphHI, kphHeI, kphHeII, - & itmask + & itmask, itmask_metal & , DM, HDII, HeHII, imetal, metal & , imchem, idspecies, igrgr, idsub & , CI, CII, CO, CO2 @@ -4218,7 +4193,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, integer ispecies, in, jn, kn, is, ie, j, k, & iradtrans, irt_honly real*8 dtit(in), dedot_prev(in), HIdot_prev(in) - logical itmask(in), anydust + logical itmask(in), itmask_metal(in), anydust ! Density fields @@ -4307,21 +4282,6 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, integer i real*8 scoef, acoef - logical itmask_metal(in) - -! Iteration mask for metal-rich cells - - do i = is+1, ie+1 - itmask_metal(i) = .false. - enddo - if (imetal .eq. 1) then - do i = is+1, ie + 1 - itmask_metal(i) = itmask(i) - if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then - itmask_metal(i) = .false. - endif - enddo - endif ! A) the 6-species integrator ! From 16b61d40d70aa3c36215dc871ca0c51a8e3db741 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 17 Oct 2024 16:26:47 +0100 Subject: [PATCH 118/151] Fix compiler warning. --- src/clib/cool_multi_time_g.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 387dc39b..a0338579 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -297,7 +297,7 @@ subroutine cool_multi_time_g( if (iexpand .eq. 1) then - factor = real(aye**-3, RKIND) + factor = real(aye**(-3), RKIND) call scale_fields_g( & ispecies, imetal, idustfield, imchem, From b70e94c83c1a31d066dee3e92936bc890300cf9f Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 17 Oct 2024 17:14:09 +0100 Subject: [PATCH 119/151] Add some local variables to simplify if statements. --- src/clib/solve_rate_cool_g.F | 38 +++++++++++++++++++++--------------- 1 file changed, 22 insertions(+), 16 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 263c7fba..bdd7023f 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -464,7 +464,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8 coolunit, dbase1, tbase1, xbase1, chunit, uvel real*8 heq1, heq2, eqk221, eqk222, eqk131, eqk132, & eqt1, eqt2, eqtdef, dheq, heq, dlogtem, dx_cgs, - & c_ljeans + & c_ljeans, min_metallicity R_PREC factor ! row temporaries @@ -474,7 +474,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & dtit(in), ttot(in), p2d(in), tgas(in), tgasold(in), & tdust(in), metallicity(in), dust2gas(in), & rhoH(in), mmw(in), mynh(in), myde(in), gammaha_eff(in), - & gasgr_tdust(in), regr(in), olddtit + & gasgr_tdust(in), regr(in), ddom(in), olddtit ! Rate equation row temporaries @@ -575,6 +575,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Set flag for dust-related options anydust = (idust .gt. 0) .or. (idustall .gt. 0) + +! ignore metal chemistry/cooling below this metallicity + min_metallicity = 1.d-9 / z_solar ! Set units @@ -698,7 +701,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, !$omp& t1, t2, logtem, tdef, !$omp& dtit, ttot, p2d, tgas, tgasold, !$omp& tdust, metallicity, dust2gas, rhoH, mmw, -!$omp& mynh, myde, gammaha_eff, gasgr_tdust, regr, olddtit, +!$omp& mynh, myde, gammaha_eff, gasgr_tdust, regr, ddom, +!$omp& olddtit, !$omp& HIp, HIIp, HeIp, HeIIp, HeIIIp, !$omp& HMp, H2Ip, H2IIp, !$omp& dep, dedot,HIdot, dedot_prev, @@ -719,7 +723,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, !$omp& brem, edot, !$omp& hyd01k, h2k01, vibh, roth, rotl, !$omp& gpldl, gphdl, hdlte, hdlow, cieco, -!$omp& itmask ) +!$omp& itmask, itmask_metal ) #endif do t = 0, dk*dj-1 k = t/dj + ks+1 @@ -765,6 +769,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ttot(i) = 0._DKIND enddo +! A useful slice variable since we do this a lot + + do i = is+1, ie+1 + ddom(i) = d(i,j,k) * dom + enddo + ! ------------------ Loop over subcycles ---------------- do iter = 1, itmax @@ -1009,17 +1019,13 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if ( itmask_tmp(i) ) then -c if (d(i,j,k)*dom .lt. 1.e-2_DKIND) then -!! if (d(i,j,k)*dom .lt. -!! & min(1.e6_DKIND/(metal(i,j,k)/d(i,j,k)/0.02d-4)**2 -!! & ,1.e6_DKIND)) then if ( ( (imetal .eq. 0) - & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) + & .and. (ddom(i) .lt. 1.d8) ) & .or. ( (imetal .eq. 1) - & .and. ( ( (metallicity(i) .le. 1.e-9_DKIND * z_solar) - & .and. (d(i,j,k)*dom .lt. 1.e8_DKIND) ) - & .or. ( (metallicity(i) .gt. 1.e-9_DKIND * z_solar) - & .and. (d(i,j,k)*dom .lt. 1.e6_DKIND) ) ) ) ) then + & .and. ( ( (metallicity(i) .le. min_metallicity) + & .and. (ddom(i) .lt. 1.d8) ) + & .or. ( (metallicity(i) .gt. min_metallicity) + & .and. (ddom(i) .lt. 1.d6) ) ) ) ) then itmask_nr(i) = .false. else itmask(i) = .false. @@ -1031,7 +1037,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 if (itmask_nr(i)) then if ( (icool .eq. 1) .and. (ispecies .gt. 1) .and. - & ((d(i,j,k)*dom .gt. 1.d7) + & ((ddom(i) .gt. 1.d7) & .and.(tgas(i) .gt. 1650.d0)) ) then imp_eng(i) = 1 else @@ -1080,7 +1086,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & abs(0.1_DKIND*HI(i,j,k)/HIdot(i)), & dt-ttot(i), 0.5_DKIND*dt) - if (d(i,j,k)*dom .gt. 1e8_DKIND .and. + if (ddom(i) .gt. 1.d8 .and. & edot(i) .gt. 0._DKIND .and. & ispecies .gt. 1) then ! Equilibrium value for H is: @@ -1121,7 +1127,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & fh*d(i,j,k)+k13(i)**2._DKIND)) !write(0,*) heq2, heq1, eqt2, eqt1, tgas(i), p2d(i), ! & edot(i) - if (d(i,j,k)*dom.gt.1e18_DKIND.and.i.eq.4) then + if (ddom(i).gt.1.d18.and.i.eq.4) then #ifdef _OPENMP !$omp critical #endif From 25f252b9555e8e1b27934e6f804d3081923ecbfe Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Thu, 17 Oct 2024 17:19:43 +0100 Subject: [PATCH 120/151] Remove some old debug printing. --- src/clib/solve_rate_cool_g.F | 81 ------------------------------------ 1 file changed, 81 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index bdd7023f..75d616a6 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1125,65 +1125,12 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, heq = (-1._DKIND / (4._DKIND*k22(i))) * (k13(i)- & sqrt(8._DKIND*k13(i)*k22(i)* & fh*d(i,j,k)+k13(i)**2._DKIND)) - !write(0,*) heq2, heq1, eqt2, eqt1, tgas(i), p2d(i), -! & edot(i) - if (ddom(i).gt.1.d18.and.i.eq.4) then -#ifdef _OPENMP -!$omp critical -#endif - write(0,*) HI(i,j,k)/heq, edot(i), tgas(i) -#ifdef _OPENMP -!$omp end critical -#endif - endif dtit(i) = min(dtit(i), 0.1_DKIND*heq/dheq) endif if (iter.gt.10_DKIND) then dtit(i) = min(olddtit*1.5_DKIND, dtit(i)) endif -#define DONT_WRITE_COOLING_DEBUG -#ifdef WRITE_COOLING_DEBUG -! Output some debugging information if required - - if (dtit(i)/dt .lt. 1.0e-2_DKIND .and. - & iter .gt. 800 .and. - & abs((dt-ttot(i))/dt) .gt. 1.0e-3_DKIND) then -#ifdef _OPENMP -!$omp critical -#endif - write(4,1000) iter,i,j,k,dtit(i), - & ttot(i),dt,de(i,j,k),dedot(i),HI(i,j,k),HIdot(i), - & tgas(i), dedot_prev(i), HIdot_prev(i) - write(4,1100) HI(i,j,k),HII(i,j,k), - & HeI(i,j,k),HeII(i,j,k),HeIII(i,j,k), - & HM(i,j,k),H2I(i,j,k),H2II(i,j,k),de(i,j,k) - write(4,1100) - & - k1(i) *de(i,j,k) *HI(i,j,k) , - & - k7(i) *de(i,j,k) *HI(i,j,k), - & - k8(i) *HM(i,j,k) *HI(i,j,k), - & - k9(i) *HII(i,j,k) *HI(i,j,k), - & - k10(i)*H2II(i,j,k) *HI(i,j,k)/2._DKIND, - & - 2._DKIND*k22(i)*HI(i,j,k)**2 *HI(i,j,k), - & + k2(i) *HII(i,j,k) *de(i,j,k) , - & + 2._DKIND*k13(i)*HI(i,j,k)*H2I(i,j,k)/2._DKIND, - & + k11(i)*HII(i,j,k) *H2I(i,j,k)/2._DKIND, - & + 2._DKIND*k12(i)*de(i,j,k)*H2I(i,j,k)/2._DKIND, - & + k14(i)*HM(i,j,k) *de(i,j,k), - & + k15(i)*HM(i,j,k) *HI(i,j,k), - & + 2._DKIND*k16(i)*HM(i,j,k) *HII(i,j,k), - & + 2._DKIND*k18(i)*H2II(i,j,k) *de(i,j,k)/2._DKIND, - & + k19(i)*H2II(i,j,k) *HM(i,j,k)/2._DKIND, - & - k57(i)*HI(i,j,k) *HI(i,j,k), - & - k58(i)*HI(i,j,k) *HeI(i,j,k)/4._DKIND -#ifdef _OPENMP -!$omp end critical -#endif - endif - 1000 format(i5,3(i3,1x),1p,11(e11.3)) - 1100 format(1p,22(e11.3)) -#endif /* WRITE_COOLING_DEBUG */ - else if ((itmask_nr(i)).and.(imp_eng(i).eq.0)) then dtit(i) = min(abs(0.1_DKIND*e(i,j,k)/edot(i)*d(i,j,k)), & dt-ttot(i), 0.5_DKIND*dt) @@ -1234,23 +1181,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, #endif endif -#ifdef WRITE_COOLING_DEBUG -! If the timestep is too small, then output some debugging info - - if (((dtit(i)/dt .lt. 1.0e-2_DKIND .and. iter .gt. 800) - & .or. iter .gt. itmax-100) .and. - & abs((dt-ttot(i))/dt) .gt. 1.0e-3_DKIND) then -#ifdef _OPENMP -!$omp critical -#endif - write(3,2000) i,j,k,iter,e(i,j,k),edot(i),tgas(i), - & energy,de(i,j,k),ttot(i),d(i,j,k),e(i,j,k),dtit(i) -#ifdef _OPENMP -!$omp end critical -#endif - endif - 2000 format(4(i4,1x),1p,10(e14.3)) -#endif /* WRITE_COOLING_DEBUG */ endif ! itmask enddo ! end loop over i @@ -1261,17 +1191,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (itmask(i)) then e(i,j,k) = e(i,j,k) + & real(edot(i)/d(i,j,k)*dtit(i), RKIND) -#ifdef WRITE_COOLING_DEBUG - if (e(i,j,k) .ne. e(i,j,k)) then -#ifdef _OPENMP -!$omp critical -#endif - write(3,*) edot(i),d(i,j,k),dtit(i) -#ifdef _OPENMP -!$omp end critical -#endif - endif -#endif /* WRITE_COOLING_DEBUG */ endif ! itmask enddo From f2ecabbc79a5fd7162911f1cfa544bc88f6ae70b Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Fri, 18 Oct 2024 12:15:14 +0100 Subject: [PATCH 121/151] Remove commented out debugging code. --- src/clib/solve_rate_cool_g.F | 30 ------------------------------ 1 file changed, 30 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 75d616a6..c4154f63 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -559,11 +559,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8, allocatable :: mtrx(:,:), vec(:) real*8, parameter :: eps = 1.d-4 -! Debug -c integer ierr_max -c real*8, allocatable :: dummtrx(:,:), dumvec(:) -c real*8 vecDtot - ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -1294,8 +1289,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, allocate(idsp(nsp)) allocate(mtrx(nsp,nsp)) allocate(vec(nsp)) -c allocate(dummtrx(nsp,nsp)) -c allocate(dumvec(nsp)) if ( ispecies .gt. 0 ) then dsp( 1) = de(i,j,k) @@ -1772,29 +1765,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, vec(isp) = vec(isp)/d(i,j,k) enddo -c if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -c write(*,'(a1,1p60e10.2)') 'a', d(i,j,k)*dom -c & , vec(idsp(:)) -c dummtrx = mtrx -c dumvec = vec -c endif - call gaussj_g(nsp, mtrx, vec, ierror) if(ierror .eq. 1) then go to 9998 endif -c if((i.eq.1).and.(j.eq.1).and.(k.eq.1)) then -c do isp = 1, nsp -c do jsp = 1, nsp -c dumvec(isp) = dumvec(isp) -c & - dummtrx(isp,jsp)*vec(jsp) -c enddo -c enddo -c write(*,'(a1,1p60e10.2)') 'b', d(i,j,k)*dom -c & , dumvec(idsp(:)) -c endif - ! multiply with density again do isp = 1, nsp vec(isp) = vec(isp)*d(i,j,k) @@ -1818,7 +1793,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif err_max = 0.d0 -c ierr_max = 0 do isp = 1, nsp if(dsp(idsp(isp)) .gt. tiny8) then err = dabs(vec(isp) / dsp(idsp(isp))) @@ -1827,7 +1801,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif if(err .gt. err_max) then err_max = err -c ierr_max = idsp(isp) endif enddo @@ -1940,9 +1913,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, deallocate(vec) deallocate(mtrx) -c deallocate(dumvec) -c deallocate(dummtrx) - endif enddo From ce881e9b36570282d770425c4c27e4b4557d1278 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 20 Oct 2024 13:01:57 -0400 Subject: [PATCH 122/151] Change types of the d_N and d_Size variables inside of lookup_cool_rates1d_g from integer (presumably it defaults to integer*4) to integer*8. - This removed the need for every int8 cast during calls to interpolate_2D_g (within lookup_cool_rates1d_g) - these 2 are local variables --- src/clib/solve_rate_cool_g.F | 66 ++++++++++++++++++------------------ 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 75d616a6..8b0485ba 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -2619,7 +2619,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, & , tAl2O3(in) & , treforg(in) , tvolorg(in) , tH2Oice(in) ! tabulate h2 formation rate - integer d_N(2), d_Size + integer*8 d_N(2), d_Size real*8 d_dTd, d_dTg real*8 d_Td(ndratec), d_Tg(nratec) integer idratec, iratec @@ -2989,8 +2989,8 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, else ! idspecies ! create table for interpolation - d_N(1) = ndratec - d_N(2) = nratec + d_N(1) = int(ndratec, 8) + d_N(2) = int(nratec, 8) d_Size = d_N(1) * d_N(2) d_dTd = d_dlogtem d_dTg = dlogtem @@ -3009,12 +3009,12 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (idspecies .gt. 0) then d_logtem(i) = log(tdust(i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgSiO3 ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2MgSiO3 ) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustCa, h2AC ) h2dust(i) = h2MgSiO3 * sgMgSiO3 (i) & + h2AC * sgAC (i) @@ -3042,72 +3042,72 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (idspecies .gt. 0) then d_logtem(i) = log(tMgSiO3 (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgSiO3 ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2MgSiO3 ) d_logtem(i) = log(tAC (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustCa, h2AC ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustCa, h2AC ) endif if (idspecies .gt. 1) then d_logtem(i) = log(tSiM (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiM ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2SiM ) d_logtem(i) = log(tFeM (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeM ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2FeM ) d_logtem(i) = log(tMg2SiO4 (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Mg2SiO4 ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2Mg2SiO4 ) d_logtem(i) = log(tFe3O4 (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Fe3O4 ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2Fe3O4 ) d_logtem(i) = log(tSiO2D (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2SiO2D ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2SiO2D ) d_logtem(i) = log(tMgO (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2MgO ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2MgO ) d_logtem(i) = log(tFeS (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2FeS ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2FeS ) d_logtem(i) = log(tAl2O3 (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2Al2O3 ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2Al2O3 ) endif if (idspecies .gt. 2) then d_logtem(i) = log(treforg (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2reforg ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2reforg ) d_logtem(i) = log(tvolorg (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2volorg ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2volorg ) d_logtem(i) = log(tH2Oice (i)) call interpolate_2D_g( - & d_logtem(i), logtem(i), int8(d_N), d_Td, d_dTd, - & d_Tg, d_dTg, int8(d_Size), h2dustSa, h2H2Oice ) + & d_logtem(i), logtem(i), d_N, d_Td, d_dTd, + & d_Tg, d_dTg, d_Size, h2dustSa, h2H2Oice ) endif if (idspecies .gt. 0) then From d5da3fb4ba7c4635c77cdb2d9ae92fb57397779d Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 20 Oct 2024 15:01:11 -0400 Subject: [PATCH 123/151] fix a minor formatting error that causes CI to fail. --- src/python/tests/test_code_examples.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/python/tests/test_code_examples.py b/src/python/tests/test_code_examples.py index 1216feb4..81c581d6 100644 --- a/src/python/tests/test_code_examples.py +++ b/src/python/tests/test_code_examples.py @@ -83,7 +83,7 @@ def parse_output(ostr): ostr = ostr.decode("utf8") lines = ostr.split("\n") for line in lines: - match = re.match(rf"^ ?(\w+) - (\w+) = ", line) + match = re.match(r"^ ?(\w+) - (\w+) = ", line) if match is None: continue when, field = match.groups() From 395d2078ef9a49b1edbf55bc3c6537f22040c294 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 20 Oct 2024 15:20:24 -0400 Subject: [PATCH 124/151] replaced int8(arg) with int(arg, 8) 4 times --- src/clib/calc_tdust_1d_g.F | 4 ++-- src/clib/solve_rate_cool_g.F | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index ce354ea8..ba85091d 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -431,8 +431,8 @@ subroutine calc_kappa_gr_g( logalsp1(:) = logalsp(:,i) call interpolate_1D_g( - & log10(tdust(i)), int8(gr_N), gr_Td, gr_dT, - & int8(gr_Size), logalsp1, logkgr) + & log10(tdust(i)), int(gr_N, 8), gr_Td, gr_dT, + & int(gr_Size, 8), logalsp1, logkgr) kgr(i) = 10._DKIND**logkgr !! write(*,*) 'fff', i, kgr(i) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 8b0485ba..100ebaa0 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -3146,8 +3146,8 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (idspecies .gt. 0) then call interpolate_1D_g( - & logtem(i), int8(nratec), d_Tg, d_dTg, - & int8(nratec), grogra, kd) + & logtem(i), int(nratec, 8), d_Tg, d_dTg, + & int(nratec, 8), grogra, kd) kdMgSiO3 (i) = kd * sgMgSiO3 (i) * d(i,j,k) & * min( Mg (i,j,k) / 24._DKIND**1.5_DKIND From 7fb933ad4fd838b7e6640a1bb8d834d73fc6add3 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 20 Oct 2024 16:22:28 -0400 Subject: [PATCH 125/151] replace int8(arg) with int(arg) throughout cool1d_multi_g.F --- src/clib/cool1d_multi_g.F | 68 +++++++++++++++++++-------------------- 1 file changed, 34 insertions(+), 34 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 23d7ad7e..f540ab04 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -772,16 +772,16 @@ subroutine cool1d_multi_g( lognhat = logH2I(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LH2_N), + & lognhat, logT(i), logH(i), int(LH2_N,8), & LH2_D, LH2_dD, LH2_T, LH2_dT, LH2_H, LH2_dH, - & int8(LH2_Size), LH2_L, log_Linv) + & int(LH2_Size,8), LH2_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LH2_N), + & lognhat, logTcmb(i), logH(i), int(LH2_N,8), & LH2_D, LH2_dD, LH2_T, LH2_dT, LH2_H, LH2_dH, - & int8(LH2_Size), LH2_L, log_Ginv) + & int(LH2_Size,8), LH2_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -997,16 +997,16 @@ subroutine cool1d_multi_g( lognhat = logHDI(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LHD_N), + & lognhat, logT(i), logH(i), int(LHD_N,8), & LHD_D, LHD_dD, LHD_T, LHD_dT, LHD_H, LHD_dH, - & int8(LHD_Size), LHD_L, log_Linv) + & int(LHD_Size,8), LHD_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LHD_N), + & lognhat, logTcmb(i), logH(i), int(LHD_N,8), & LHD_D, LHD_dD, LHD_T, LHD_dT, LHD_H, LHD_dH, - & int8(LHD_Size), LHD_L, log_Ginv) + & int(LHD_Size,8), LHD_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -1437,8 +1437,8 @@ subroutine cool1d_multi_g( !! primordial continuum opacity !! call interpolate_2D_g( - & logrho(i), logT(i), int8(alphap_N), alphap_D, alphap_dD, - & alphap_T, alphap_dT, int8(alphap_Size), + & logrho(i), logT(i), int(alphap_N,8), alphap_D, alphap_dD, + & alphap_T, alphap_dT, int(alphap_Size,8), & alphap_Data, log_a) alpha(i) = 1.d1**log_a endif @@ -1867,16 +1867,16 @@ subroutine cool1d_multi_g( lognhat = logCI(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LCI_N), + & lognhat, logT(i), logH(i), int(LCI_N,8), & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, - & int8(LCI_Size), LCI_L, log_Linv) + & int(LCI_Size,8), LCI_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LCI_N), + & lognhat, logTcmb(i), logH(i), int(LCI_N,8), & LCI_D, LCI_dD, LCI_T, LCI_dT, LCI_H, LCI_dH, - & int8(LCI_Size), LCI_L, log_Ginv) + & int(LCI_Size,8), LCI_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -1891,16 +1891,16 @@ subroutine cool1d_multi_g( lognhat = logCII(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LCII_N), + & lognhat, logT(i), logH(i), int(LCII_N,8), & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, - & int8(LCII_Size), LCII_L, log_Linv) + & int(LCII_Size,8), LCII_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LCII_N), + & lognhat, logTcmb(i), logH(i), int(LCII_N,8), & LCII_D, LCII_dD, LCII_T, LCII_dT, LCII_H, LCII_dH, - & int8(LCII_Size), LCII_L, log_Ginv) + & int(LCII_Size,8), LCII_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -1915,16 +1915,16 @@ subroutine cool1d_multi_g( lognhat = logOI(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH(i), int8(LOI_N), + & lognhat, logT(i), logH(i), int(LOI_N,8), & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, - & int8(LOI_Size), LOI_L, log_Linv) + & int(LOI_Size,8), LOI_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH(i), int8(LOI_N), + & lognhat, logTcmb(i), logH(i), int(LOI_N,8), & LOI_D, LOI_dD, LOI_T, LOI_dT, LOI_H, LOI_dH, - & int8(LOI_Size), LOI_L, log_Ginv) + & int(LOI_Size,8), LOI_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -1941,16 +1941,16 @@ subroutine cool1d_multi_g( lognhat = logCO(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH2(i), int8(LCO_N), + & lognhat, logT(i), logH2(i), int(LCO_N,8), & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, - & int8(LCO_Size), LCO_L, log_Linv) + & int(LCO_Size,8), LCO_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH2(i), int8(LCO_N), + & lognhat, logTcmb(i), logH2(i), int(LCO_N,8), & LCO_D, LCO_dD, LCO_T, LCO_dT, LCO_H, LCO_dH, - & int8(LCO_Size), LCO_L, log_Ginv) + & int(LCO_Size,8), LCO_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -1965,16 +1965,16 @@ subroutine cool1d_multi_g( lognhat = logOH(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH2(i), int8(LOH_N), + & lognhat, logT(i), logH2(i), int(LOH_N,8), & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, - & int8(LOH_Size), LOH_L, log_Linv) + & int(LOH_Size,8), LOH_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH2(i), int8(LOH_N), + & lognhat, logTcmb(i), logH2(i), int(LOH_N,8), & LOH_D, LOH_dD, LOH_T, LOH_dT, LOH_H, LOH_dH, - & int8(LOH_Size), LOH_L, log_Ginv) + & int(LOH_Size,8), LOH_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 @@ -1989,16 +1989,16 @@ subroutine cool1d_multi_g( lognhat = logH2O(i) - logdvdr(i) call interpolate_3D_g( - & lognhat, logT(i), logH2(i), int8(LH2O_N), + & lognhat, logT(i), logH2(i), int(LH2O_N,8), & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, - & int8(LH2O_Size), LH2O_L, log_Linv) + & int(LH2O_Size,8), LH2O_L, log_Linv) L = 1.d1**(-log_Linv) if (icmbTfloor .eq. 1) then call interpolate_3D_g( - & lognhat, logTcmb(i), logH2(i), int8(LH2O_N), + & lognhat, logTcmb(i), logH2(i), int(LH2O_N,8), & LH2O_D, LH2O_dD, LH2O_T, LH2O_dT, LH2O_H, LH2O_dH, - & int8(LH2O_Size), LH2O_L, log_Ginv) + & int(LH2O_Size,8), LH2O_L, log_Ginv) G = 1.d1**(-log_Ginv) else G = tiny8 From b89b1d37d01cb1965d824928b2366fe287d15c6d Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Mon, 21 Oct 2024 09:12:25 -0400 Subject: [PATCH 126/151] Remove where clause from itmask_metal calc In more detail, this is the only where clause in the entire codebase and for that reason, transcription to C/C++ is easier if we just don't have it at all. While I was here, I also replace `itmask_metal = .false.` with an explicit do-loop because (again) it will simplify C/C++ transcription. - Yes, I know that there are a number of parts of this branch that use array based operations, but I think this excludes most of the contents of cool1d_multi_g --- src/clib/cool1d_multi_g.F | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index f540ab04..9c4c1238 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -1058,13 +1058,17 @@ subroutine cool1d_multi_g( ! Iteration mask for metal-rich cells if (imetal .eq. 1) then - where (metallicity .ge. min_metallicity) - itmask_metal = itmask - elsewhere - itmask_metal = .false. - end where + do i = is+1, ie+1 + if (metallicity(i) .ge. min_metallicity) then + itmask_metal(i) = itmask(i) + else + itmask_metal(i) = .false. + endif + enddo else - itmask_metal = .false. + do i = is+1, ie+1 + itmask_metal(i) = .false. + enddo endif ! Compute grain size increment From 40d5eb25c78dd78c738be4802497268a68292f0e Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 22 Oct 2024 11:32:40 +0100 Subject: [PATCH 127/151] Fix tabbing for readability. --- src/clib/solve_rate_cool_g.F | 226 ++++++++++++++++++----------------- 1 file changed, 114 insertions(+), 112 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index c4154f63..02a9b2ac 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1253,6 +1253,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , idissZ, kdissCO, kdissOH, kdissH2O & ) +! Note 10/18/2024: the code from here to the comment "end Newton-Raphson scheme" +! should be put into its own function. ! Start Newton-Raphson scheme do i = is+1, ie+1 if (itmask_nr(i)) then @@ -1272,19 +1274,19 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (ispecies .gt. 2) nsp = nsp + 3 if (ispecies .gt. 3) nsp = nsp + 3 if (itmask_metal(i)) then - if (imchem .eq. 1) then - nsp = nsp + 19 + if (imchem .eq. 1) then + nsp = nsp + 19 + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) nsp = nsp + 1 + if (idspecies .gt. 1) nsp = nsp + 3 + endif + endif if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) nsp = nsp + 1 - if (idspecies .gt. 1) nsp = nsp + 3 + if (idspecies .gt. 0) nsp = nsp + 2 + if (idspecies .gt. 1) nsp = nsp + 8 + if (idspecies .gt. 2) nsp = nsp + 3 endif endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) nsp = nsp + 2 - if (idspecies .gt. 1) nsp = nsp + 8 - if (idspecies .gt. 2) nsp = nsp + 3 - endif - endif nsp = nsp + imp_eng(i) allocate(idsp(nsp)) allocate(mtrx(nsp,nsp)) @@ -1314,59 +1316,59 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(15) = HeHII(i,j,k) endif if ( itmask_metal(i) ) then - if ( imchem .eq. 1 ) then - dsp(16) = CI(i,j,k) - dsp(17) = CII(i,j,k) - dsp(18) = CO(i,j,k) - dsp(19) = CO2(i,j,k) - dsp(20) = OI(i,j,k) - dsp(21) = OH(i,j,k) - dsp(22) = H2O(i,j,k) - dsp(23) = O2(i,j,k) - dsp(24) = SiI(i,j,k) - dsp(25) = SiOI(i,j,k) - dsp(26) = SiO2I(i,j,k) - dsp(27) = CH(i,j,k) - dsp(28) = CH2(i,j,k) - dsp(29) = COII(i,j,k) - dsp(30) = OII(i,j,k) - dsp(31) = OHII(i,j,k) - dsp(32) = H2OII(i,j,k) - dsp(33) = H3OII(i,j,k) - dsp(34) = O2II(i,j,k) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - dsp(35) = Mg(i,j,k) - endif - if (idspecies .gt. 1) then - dsp(36) = Al(i,j,k) - dsp(37) = S(i,j,k) - dsp(38) = Fe(i,j,k) + if ( imchem .eq. 1 ) then + dsp(16) = CI(i,j,k) + dsp(17) = CII(i,j,k) + dsp(18) = CO(i,j,k) + dsp(19) = CO2(i,j,k) + dsp(20) = OI(i,j,k) + dsp(21) = OH(i,j,k) + dsp(22) = H2O(i,j,k) + dsp(23) = O2(i,j,k) + dsp(24) = SiI(i,j,k) + dsp(25) = SiOI(i,j,k) + dsp(26) = SiO2I(i,j,k) + dsp(27) = CH(i,j,k) + dsp(28) = CH2(i,j,k) + dsp(29) = COII(i,j,k) + dsp(30) = OII(i,j,k) + dsp(31) = OHII(i,j,k) + dsp(32) = H2OII(i,j,k) + dsp(33) = H3OII(i,j,k) + dsp(34) = O2II(i,j,k) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + dsp(35) = Mg(i,j,k) + endif + if (idspecies .gt. 1) then + dsp(36) = Al(i,j,k) + dsp(37) = S(i,j,k) + dsp(38) = Fe(i,j,k) + endif + endif endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + dsp(39) = MgSiO3(i,j,k) + dsp(40) = AC(i,j,k) + endif + if (idspecies .gt. 1) then + dsp(41) = SiM(i,j,k) + dsp(42) = FeM(i,j,k) + dsp(43) = Mg2SiO4(i,j,k) + dsp(44) = Fe3O4(i,j,k) + dsp(45) = SiO2D(i,j,k) + dsp(46) = MgO(i,j,k) + dsp(47) = FeS(i,j,k) + dsp(48) = Al2O3(i,j,k) + endif + if (idspecies .gt. 2) then + dsp(49) = reforg(i,j,k) + dsp(50) = volorg(i,j,k) + dsp(51) = H2Oice(i,j,k) + endif endif - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - dsp(39) = MgSiO3(i,j,k) - dsp(40) = AC(i,j,k) - endif - if (idspecies .gt. 1) then - dsp(41) = SiM(i,j,k) - dsp(42) = FeM(i,j,k) - dsp(43) = Mg2SiO4(i,j,k) - dsp(44) = Fe3O4(i,j,k) - dsp(45) = SiO2D(i,j,k) - dsp(46) = MgO(i,j,k) - dsp(47) = FeS(i,j,k) - dsp(48) = Al2O3(i,j,k) - endif - if (idspecies .gt. 2) then - dsp(49) = reforg(i,j,k) - dsp(50) = volorg(i,j,k) - dsp(51) = H2Oice(i,j,k) - endif - endif - endif + endif ! if ( itmask_metal(i) ) dsp(i_eng) = e(i,j,k) id = 0 @@ -1853,59 +1855,59 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, HeHII(i,j,k) = dsp(15) endif if ( itmask_metal(i) ) then - if ( imchem .eq. 1 ) then - CI(i,j,k) = dsp(16) - CII(i,j,k) = dsp(17) - CO(i,j,k) = dsp(18) - CO2(i,j,k) = dsp(19) - OI(i,j,k) = dsp(20) - OH(i,j,k) = dsp(21) - H2O(i,j,k) = dsp(22) - O2(i,j,k) = dsp(23) - SiI(i,j,k) = dsp(24) - SiOI(i,j,k) = dsp(25) - SiO2I(i,j,k) = dsp(26) - CH(i,j,k) = dsp(27) - CH2(i,j,k) = dsp(28) - COII(i,j,k) = dsp(29) - OII(i,j,k) = dsp(30) - OHII(i,j,k) = dsp(31) - H2OII(i,j,k) = dsp(32) - H3OII(i,j,k) = dsp(33) - O2II(i,j,k) = dsp(34) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - Mg(i,j,k) = dsp(35) - endif - if (idspecies .gt. 1) then - Al(i,j,k) = dsp(36) - S(i,j,k) = dsp(37) - Fe(i,j,k) = dsp(38) + if ( imchem .eq. 1 ) then + CI(i,j,k) = dsp(16) + CII(i,j,k) = dsp(17) + CO(i,j,k) = dsp(18) + CO2(i,j,k) = dsp(19) + OI(i,j,k) = dsp(20) + OH(i,j,k) = dsp(21) + H2O(i,j,k) = dsp(22) + O2(i,j,k) = dsp(23) + SiI(i,j,k) = dsp(24) + SiOI(i,j,k) = dsp(25) + SiO2I(i,j,k) = dsp(26) + CH(i,j,k) = dsp(27) + CH2(i,j,k) = dsp(28) + COII(i,j,k) = dsp(29) + OII(i,j,k) = dsp(30) + OHII(i,j,k) = dsp(31) + H2OII(i,j,k) = dsp(32) + H3OII(i,j,k) = dsp(33) + O2II(i,j,k) = dsp(34) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = dsp(35) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = dsp(36) + S(i,j,k) = dsp(37) + Fe(i,j,k) = dsp(38) + endif + endif endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = dsp(39) + AC(i,j,k) = dsp(40) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = dsp(41) + FeM(i,j,k) = dsp(42) + Mg2SiO4(i,j,k) = dsp(43) + Fe3O4(i,j,k) = dsp(44) + SiO2D(i,j,k) = dsp(45) + MgO(i,j,k) = dsp(46) + FeS(i,j,k) = dsp(47) + Al2O3(i,j,k) = dsp(48) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = dsp(49) + volorg(i,j,k) = dsp(50) + H2Oice(i,j,k) = dsp(51) + endif endif endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - MgSiO3(i,j,k) = dsp(39) - AC(i,j,k) = dsp(40) - endif - if (idspecies .gt. 1) then - SiM(i,j,k) = dsp(41) - FeM(i,j,k) = dsp(42) - Mg2SiO4(i,j,k) = dsp(43) - Fe3O4(i,j,k) = dsp(44) - SiO2D(i,j,k) = dsp(45) - MgO(i,j,k) = dsp(46) - FeS(i,j,k) = dsp(47) - Al2O3(i,j,k) = dsp(48) - endif - if (idspecies .gt. 2) then - reforg(i,j,k) = dsp(49) - volorg(i,j,k) = dsp(50) - H2Oice(i,j,k) = dsp(51) - endif - endif - endif e(i,j,k) = dsp(i_eng) @@ -1914,7 +1916,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, deallocate(mtrx) endif - enddo + enddo ! end Newton-Raphson scheme endif ! if (ispecies .gt. 0) then From 1ebc512979606cfe520cff2441d5d6f35f5812d1 Mon Sep 17 00:00:00 2001 From: Britton Smith Date: Tue, 22 Oct 2024 11:36:07 +0100 Subject: [PATCH 128/151] Add comment. --- src/clib/cool1d_multi_g.F | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index 9c4c1238..be4f9090 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -633,6 +633,8 @@ subroutine cool1d_multi_g( logH2O(i) = log10(H2O(i,j,k) * dom / 18.d0) endif endif + +! From Chiaki & Wise (2019), approximate dv/dr as 1/(3 * t_ff) logdvdr(i) = -8.79947961814d0 + 0.5d0 * logrho(i) ! km/s / cm lshield_con(i) = & sqrt((gamma * pi_val * kboltz * tgas(i)) / From 24cfbc542d52ee405cd89cce0e5e045c7bc94f6e Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Tue, 22 Oct 2024 08:14:38 -0400 Subject: [PATCH 129/151] Standardize parameter declaration Previously, there were 2 different ways to declare parameters scattered throughout the codebase. This patch standardizes on a single approach that is easier to transcribe. --- src/clib/calc_grain_size_increment_1d.F | 8 +++---- src/clib/calc_tdust_1d_g.F | 29 +++++++++++-------------- src/clib/calc_tdust_3d_g.F | 3 +-- src/clib/calc_temp1d_cloudy_g.F | 7 +++--- src/clib/calc_temp_cloudy_g.F | 3 +-- src/clib/cool1d_multi_g.F | 9 ++++---- src/clib/lookup_cool_rates0d.F | 13 +++++------ src/clib/solve_rate_cool_g.F | 20 ++++++++--------- 8 files changed, 39 insertions(+), 53 deletions(-) diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index 160ed62d..76c922f3 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -457,9 +457,8 @@ subroutine calc_grain_size_increment_species_1d( real*8 dsp0, SN_sgsp, SN_kpsp real*8 SN_dsp0(SN0_N), SN_nsp0(SN0_N) real*8 drsp(in) - real*8 pi, mh - parameter (pi = pi_val) - parameter (mh = mass_h) + real*8, parameter :: pi = pi_val + real*8, parameter :: mh = mass_h ! debug real*8 SN_dsp(SN0_N), SN_msp(SN0_N), dsp1 integer iTd, iTd0 @@ -649,8 +648,7 @@ subroutine solve_cubic_equation(a, b, c, root) real*8 q, r, m real*8 th real*8 s,t - real*8 pi - parameter (pi = pi_val) + real*8, parameter :: pi = pi_val q = (a*a - 3.d0*b)/9.d0 r = (2.d0*a*a*a - 9.d0*a*b + 27.d0*c)/54.d0 diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index ba85091d..b6578456 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -65,18 +65,17 @@ subroutine calc_tdust_1d_g( ! Parameters integer idspecies - real*8 t_subl - parameter(t_subl = 1.5e3_DKIND) ! grain sublimation temperature - real*8 radf - parameter(radf = 4._DKIND * sigma_sb) - real*8 kgr1 - parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0) + ! grain sublimation temperature + real*8, parameter :: t_subl = 1.5e3_DKIND + real*8, parameter :: radf = 4._DKIND * sigma_sb + real*8, parameter :: kgr1 = 4.0e-4_DKIND / 0.009387d0 !! should be normalized with local fgr. [GC20200701] - real*8 tol, bi_tol, minpert, gamma_isrf(in) - parameter(tol = 1.e-5_DKIND, bi_tol = 1.e-3_DKIND, - & minpert = 1.e-10_DKIND) - integer itmax, bi_itmax - parameter(itmax = 50, bi_itmax = 30) + real*8 gamma_isrf(in) + real*8, parameter :: tol = 1.e-5_DKIND + real*8, parameter :: bi_tol = 1.e-3_DKIND + real*8, parameter :: minpert = 1.e-10_DKIND + integer, parameter :: itmax = 50 + integer, parameter :: bi_itmax = 30 ! Locals @@ -384,9 +383,8 @@ subroutine calc_kappa_gr_g( ! Parameters - real*8 kgr1, kgr200 - parameter(kgr1 = 4.0e-4_DKIND / 0.009387d0 - & , kgr200 = 16.0_DKIND / 0.009387d0) + real*8, parameter :: kgr1 = 4.0e-4_DKIND / 0.009387d0 + real*8, parameter :: kgr200 = 16.0_DKIND / 0.009387d0 !! should be normalized with local fgr. [GC20200701] !! This value is valid only for Td < 50 K (Omukai 2000). @@ -498,8 +496,7 @@ subroutine calc_gr_balance_g( ! Parameters - real*8 radf - parameter(radf = 4._DKIND * sigma_sb) + real*8, parameter :: radf = 4._DKIND * sigma_sb ! Locals diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index 92b94e12..feaa0f15 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -187,8 +187,7 @@ subroutine calc_tdust_3d_g( ! Parameters - real*8 mh - parameter (mh = mass_h) + real*8, parameter :: mh = mass_h ! Locals diff --git a/src/clib/calc_temp1d_cloudy_g.F b/src/clib/calc_temp1d_cloudy_g.F index 0495d955..4aa4dd2a 100644 --- a/src/clib/calc_temp1d_cloudy_g.F +++ b/src/clib/calc_temp1d_cloudy_g.F @@ -82,10 +82,9 @@ subroutine calc_temp1d_cloudy_g(d, metal, e, rhoH, ! Parameters - integer ti_max - real*8 mu_metal - parameter (mu_metal = 16._DKIND) ! approx. mean molecular weight of metals - parameter (ti_max = 20) + ! approx. mean molecular weight of metals + real*8, parameter :: mu_metal = 16._DKIND + integer, parameter :: ti_max = 20 ! Locals diff --git a/src/clib/calc_temp_cloudy_g.F b/src/clib/calc_temp_cloudy_g.F index ac80f6f2..6f94bbae 100644 --- a/src/clib/calc_temp_cloudy_g.F +++ b/src/clib/calc_temp_cloudy_g.F @@ -86,8 +86,7 @@ subroutine calc_temp_cloudy_g(d, e, metal, temperature, ! Parameters - real*8 mh - parameter (mh = mass_h) + real*8, parameter :: mh = mass_h ! Locals diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index be4f9090..a4c7fa5a 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -208,11 +208,10 @@ subroutine cool1d_multi_g( ! Parameters - integer ti_max - real*8 mh, mu_metal - parameter (mh = mass_h) !DPC - parameter (mu_metal = 16._DKIND) ! approx. mean molecular weight of metals - parameter (ti_max = 20) + real*8, parameter :: mh = mass_h !DPC + ! approx. mean molecular weight of metals + real*8, parameter :: mu_metal = 16._DKIND + integer, parameter :: ti_max = 20 ! Locals diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 39ad19fd..9db71086 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -249,21 +249,18 @@ subroutine lookup_cool_rates0d(output, dtit, ! Parameters - integer itmax - parameter (itmax = 10000) + integer, parameter :: itmax = 10000 #ifdef CONFIG_BFLOAT_4 - R_PREC tolerance - parameter (tolerance = 1.0e-05_RKIND) + R_PREC, parameter :: tolerance = 1.0e-05_RKIND #endif #ifdef CONFIG_BFLOAT_8 - R_PREC tolerance - parameter (tolerance = 1.0e-10_RKIND) + R_PREC, parameter :: tolerance = 1.0e-10_RKIND #endif - real*8 mh, pi - parameter (mh = mass_h, pi = pi_val) + real*8, parameter :: mh = mass_h + real*8, parameter :: pi = pi_val ! Locals diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 6bc3b49c..7dacd865 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -444,17 +444,15 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Parameters #ifdef GRACKLE_FLOAT_4 - R_PREC tolerance - parameter (tolerance = 1.0e-05_RKIND) + R_PREC, parameter :: tolerance = 1.0e-05_RKIND #endif #ifdef GRACKLE_FLOAT_8 - R_PREC tolerance - parameter (tolerance = 1.0e-10_RKIND) + R_PREC, parameter :: tolerance = 1.0e-10_RKIND #endif - real*8 mh, pi - parameter (mh = mass_h, pi = pi_val) + real*8, parameter :: mh = mass_h + real*8, parameter :: pi = pi_val ! Locals @@ -2517,9 +2515,9 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Parameters - real*8 everg, e24, e26 - parameter(everg = ev2erg, e24 = 13.6_DKIND, - & e26 = 24.6_DKIND) + real*8, parameter :: everg = ev2erg + real*8, parameter :: e24 = 13.6_DKIND + real*8, parameter :: e26 = 24.6_DKIND ! locals @@ -2596,8 +2594,8 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, real*8 d_Td(ndratec), d_Tg(nratec) integer idratec, iratec real*8 kd - real*8 fh, mh - parameter (mh = mass_h) !DPC + real*8 fh + real*8, parameter :: mh = mass_h !DPC ! locals for H2 self-shielding as WG+19 From 21fb999088c8555b3b2e54ca2ed41101b3f7c813 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Tue, 22 Oct 2024 09:01:09 -0400 Subject: [PATCH 130/151] standardized the format of precision-dependent tolerance --- src/clib/lookup_cool_rates0d.F | 6 ++---- src/clib/solve_rate_cool_g.F | 4 +--- 2 files changed, 3 insertions(+), 7 deletions(-) diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 9db71086..4403da8e 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -251,11 +251,9 @@ subroutine lookup_cool_rates0d(output, dtit, integer, parameter :: itmax = 10000 -#ifdef CONFIG_BFLOAT_4 +#ifdef GRACKLE_FLOAT_4 R_PREC, parameter :: tolerance = 1.0e-05_RKIND -#endif - -#ifdef CONFIG_BFLOAT_8 +#else R_PREC, parameter :: tolerance = 1.0e-10_RKIND #endif diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 7dacd865..0e859ee4 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -445,9 +445,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, #ifdef GRACKLE_FLOAT_4 R_PREC, parameter :: tolerance = 1.0e-05_RKIND -#endif - -#ifdef GRACKLE_FLOAT_8 +#else R_PREC, parameter :: tolerance = 1.0e-10_RKIND #endif From 3f747da3aaa2741bb3224139cba4754d3c9398b7 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 27 Oct 2024 17:41:49 -0400 Subject: [PATCH 131/151] adding include-directive for the sake of consistency. --- src/clib/calc_grain_size_increment_1d.F | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index 76c922f3..6bd59e26 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -434,6 +434,9 @@ subroutine calc_grain_size_increment_species_1d( implicit NONE + +#include "grackle_fortran_types.def" + ! input integer in, jn, kn, is, ie, j, k logical itmask(in) From ed0532807206cbbbe1b6a9c98862627fb542da57 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Tue, 29 Oct 2024 08:17:32 -0400 Subject: [PATCH 132/151] Convert most logicals to MASK_TYPE This patch converts nearly all usages of the ``logical`` type to the newly defined ``MASK_TYPE`` in the Fortran source files throughout Grackle. - The ``MASK_TYPE`` type is a custom datatype that just wraps a 32bit integer. - Because Fortran will not implicitly cast between logicals and integers we need to explicitly compare this value against ``MASK_TRUE`` and ``MASK_FALSE``. - For consistency with C semantics, if-statements that want to see if the mask is true always compare ``MASK_TYPE`` value is not equal to ``MASK_FALSE``. - The **only** ``logical`` variable that wasn't changed was the ``end_int`` variable that we pass into ``interpolate_3Dz_g``. We haven't touched this variable to avoid interfering with existing efforts to transcribe that function to C/C++ - This patch is extremely similar in spirit to GH PR grackle-project/grackle#227. But there a fewer minor distinctions: - I am actually more confident in the correctness of this patch (I used custom tools to automate the majority of these changes) - I converted more variables in this patch (that other PR **only** changed the ``itmask`` variable). I have explicitly confirmed that all tests continue to pass after the introduction of this PR --- src/clib/calc_grain_size_increment_1d.F | 8 +- src/clib/calc_tdust_1d_g.F | 44 +++--- src/clib/calc_tdust_3d_g.F | 10 +- src/clib/calc_temp1d_cloudy_g.F | 6 +- src/clib/calc_temp_cloudy_g.F | 4 +- src/clib/cool1d_cloudy_g.F | 4 +- src/clib/cool1d_cloudy_old_tables_g.F | 4 +- src/clib/cool1d_multi_g.F | 165 +++++++++++----------- src/clib/cool_multi_time_g.F | 4 +- src/clib/lookup_cool_rates0d.F | 34 +++-- src/clib/solve_rate_cool_g.F | 179 +++++++++++++----------- src/include/grackle_fortran_types.def | 6 + 12 files changed, 250 insertions(+), 218 deletions(-) diff --git a/src/clib/calc_grain_size_increment_1d.F b/src/clib/calc_grain_size_increment_1d.F index 6bd59e26..23b5f5b9 100644 --- a/src/clib/calc_grain_size_increment_1d.F +++ b/src/clib/calc_grain_size_increment_1d.F @@ -40,7 +40,7 @@ subroutine calc_grain_size_increment_1d( ! in integer in, jn, kn, is, ie, j, k - logical itmask(in) + MASK_TYPE itmask(in) integer immulti, imabund, idspecies, igrgr real*8 dom R_PREC d(in,jn,kn) @@ -369,7 +369,7 @@ subroutine calc_grain_size_increment_1d( endif do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then if (idspecies .gt. 0) then sgtot (i) = sgMgSiO3 (i) @@ -439,7 +439,7 @@ subroutine calc_grain_size_increment_species_1d( ! input integer in, jn, kn, is, ie, j, k - logical itmask(in) + MASK_TYPE itmask(in) integer igrgr integer iSN, nSN, SN0_N real*8 dom @@ -480,7 +480,7 @@ subroutine calc_grain_size_increment_species_1d( ! enddo do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then !!!!!!!!!!!!! !!!! if( dsp(i,j,k) .gt. 1.d-15*d(i,j,k) ) then !!!!!!!!!!!!! diff --git a/src/clib/calc_tdust_1d_g.F b/src/clib/calc_tdust_1d_g.F index b6578456..d0069cdb 100644 --- a/src/clib/calc_tdust_1d_g.F +++ b/src/clib/calc_tdust_1d_g.F @@ -60,7 +60,7 @@ subroutine calc_tdust_1d_g( ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! Parameters @@ -89,7 +89,7 @@ subroutine calc_tdust_1d_g( & slope(in), tdplus(in), tdustnow(in), tdustold(in), & pert(in), & bi_t_mid(in), bi_t_high(in) - logical nm_itmask(in), bi_itmask(in) + MASK_TYPE nm_itmask(in), bi_itmask(in) !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -105,7 +105,7 @@ subroutine calc_tdust_1d_g( Td_N(1) = gr_N(2) Td_Size = gr_N(2) do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then logalsp(:,i) = log10(alsp(:,i)) endif enddo @@ -119,7 +119,7 @@ subroutine calc_tdust_1d_g( ! Set local iteration mask and initial guess do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then gamma_isrf(i) = isrf(i) * gamma_isrfa(i) endif enddo @@ -127,17 +127,17 @@ subroutine calc_tdust_1d_g( do i = is+1, ie+1 nm_itmask(i) = itmask(i) bi_itmask(i) = itmask(i) - if ( nm_itmask(i) ) then + if ( nm_itmask(i) .ne. MASK_FALSE ) then if (trad .ge. tgas(i)) then tdustnow(i) = trad - nm_itmask(i) = .false. - bi_itmask(i) = .false. + nm_itmask(i) = MASK_FALSE + bi_itmask(i) = MASK_FALSE c_done = c_done + 1 nm_done = nm_done + 1 else if (tgas(i) .gt. t_subl) then ! Use bisection if T_gas > grain sublimation temperature. - nm_itmask(i) = .false. + nm_itmask(i) = MASK_FALSE nm_done = nm_done + 1 else tdustnow(i) = max(trad, @@ -158,7 +158,7 @@ subroutine calc_tdust_1d_g( ! Loop over slice do i = is+1, ie+1 - if ( nm_itmask(i) ) then + if ( nm_itmask(i) .ne. MASK_FALSE ) then tdplus(i) = max(1.e-3_DKIND, ((1._DKIND + pert(i)) & * tdustnow(i))) @@ -185,7 +185,7 @@ subroutine calc_tdust_1d_g( & gamma_isrf, nh, nm_itmask, solplus, in, is, ie) do i = is+1, ie+1 - if ( nm_itmask(i) ) then + if ( nm_itmask(i) .ne. MASK_FALSE ) then ! Use Newton's method to solve for Tdust @@ -203,13 +203,13 @@ subroutine calc_tdust_1d_g( ! If negative solution calculated, give up and wait for bisection step. if (tdustnow(i) .lt. trad) then - nm_itmask(i) = .false. + nm_itmask(i) = MASK_FALSE nm_done = nm_done + 1 ! Check for convergence of solution else if (abs(sol(i) / solplus(i)) .lt. tol) then - nm_itmask(i) = .false. + nm_itmask(i) = MASK_FALSE c_done = c_done + 1 - bi_itmask(i) = .false. + bi_itmask(i) = MASK_FALSE nm_done = nm_done + 1 endif @@ -234,7 +234,7 @@ subroutine calc_tdust_1d_g( ! If iteration count exceeded, try once more with bisection if (c_done .lt. c_total) then do i = is+1, ie+1 - if ( bi_itmask(i) ) then + if ( bi_itmask(i) .ne. MASK_FALSE ) then tdustnow(i) = trad ! bi_t_high(i) = tgas(i) bi_t_high(i) = 3e3_DKIND @@ -244,7 +244,7 @@ subroutine calc_tdust_1d_g( do iter = 1, bi_itmax do i = is+1, ie+1 - if ( bi_itmask(i) ) then + if ( bi_itmask(i) .ne. MASK_FALSE ) then bi_t_mid(i) = 0.5_DKIND * (tdustnow(i) + bi_t_high(i)) if (iter .eq. 1) then @@ -262,7 +262,7 @@ subroutine calc_tdust_1d_g( & gamma_isrf, nh, bi_itmask, sol, in, is, ie) do i = is+1, ie+1 - if ( bi_itmask(i) ) then + if ( bi_itmask(i) .ne. MASK_FALSE ) then if (sol(i) .gt. 0._DKIND) then tdustnow(i) = bi_t_mid(i) @@ -272,7 +272,7 @@ subroutine calc_tdust_1d_g( if ((abs(bi_t_high(i) - tdustnow(i)) / tdustnow(i)) & .le. bi_tol) then - bi_itmask(i) = .false. + bi_itmask(i) = MASK_FALSE c_done = c_done + 1 endif @@ -308,7 +308,7 @@ subroutine calc_tdust_1d_g( ! Copy values back to thrown slice do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! Check for bad solutions if (tdustnow(i) .lt. 0._DKIND) then @@ -379,7 +379,7 @@ subroutine calc_kappa_gr_g( ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! Parameters @@ -407,7 +407,7 @@ subroutine calc_kappa_gr_g( !======================================================================= do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then if(idspecies.eq.0) then @@ -492,7 +492,7 @@ subroutine calc_gr_balance_g( ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! Parameters @@ -510,7 +510,7 @@ subroutine calc_gr_balance_g( !======================================================================= do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then sol(i) = gamma_isrf(i) + radf * kgr(i) * & (trad4 - tdust(i)**4) + diff --git a/src/clib/calc_tdust_3d_g.F b/src/clib/calc_tdust_3d_g.F index feaa0f15..4637a406 100644 --- a/src/clib/calc_tdust_3d_g.F +++ b/src/clib/calc_tdust_3d_g.F @@ -217,7 +217,7 @@ subroutine calc_tdust_3d_g( & vibh(in) ! Iteration mask for multi_cool - logical itmask(in) + MASK_TYPE itmask(in) !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -377,7 +377,7 @@ subroutine calc_tdust_3d_g( ! Set itmask to all true - itmask(i) = .true. + itmask(i) = MASK_TRUE enddo @@ -386,7 +386,7 @@ subroutine calc_tdust_3d_g( if (imetal .eq. 1) then do i = is+1, ie + 1 if (metal(i,j,k) .lt. 1.e-9_DKIND * d(i,j,k)) then - itmask(i) = .false. + itmask(i) = MASK_FALSE endif enddo endif @@ -430,7 +430,7 @@ subroutine calc_tdust_3d_g( endif do i = is+1, ie+1 - if(itmask(i)) then + if(itmask(i) .ne. MASK_FALSE) then ! Calculate metallicity if (imetal .eq. 1) then @@ -720,7 +720,7 @@ subroutine calc_tdust_3d_g( ! Copy slice values back to grid do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if (itdmulti .eq. 0) then dust_temp(i,j,k) = tdust(i) else diff --git a/src/clib/calc_temp1d_cloudy_g.F b/src/clib/calc_temp1d_cloudy_g.F index 4aa4dd2a..47865dde 100644 --- a/src/clib/calc_temp1d_cloudy_g.F +++ b/src/clib/calc_temp1d_cloudy_g.F @@ -78,7 +78,7 @@ subroutine calc_temp1d_cloudy_g(d, metal, e, rhoH, ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! Parameters @@ -147,14 +147,14 @@ subroutine calc_temp1d_cloudy_g(d, metal, e, rhoH, endif do i=is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! Calculate proper log(n_H) log_n_h(i) = log10(rhoH(i) * dom) endif enddo do i=is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then munew = 1._DKIND do ti = 1, ti_max muold = munew diff --git a/src/clib/calc_temp_cloudy_g.F b/src/clib/calc_temp_cloudy_g.F index 6f94bbae..5a047ae1 100644 --- a/src/clib/calc_temp_cloudy_g.F +++ b/src/clib/calc_temp_cloudy_g.F @@ -101,7 +101,7 @@ subroutine calc_temp_cloudy_g(d, e, metal, temperature, ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -144,7 +144,7 @@ subroutine calc_temp_cloudy_g(d, e, metal, temperature, ! Initialize iteration mask to true for all cells. do i = is+1, ie+1 - itmask(i) = .true. + itmask(i) = MASK_TRUE rhoH(i) = fh * d(i,j,k) enddo diff --git a/src/clib/cool1d_cloudy_g.F b/src/clib/cool1d_cloudy_g.F index 6d77b318..8d7676cf 100644 --- a/src/clib/cool1d_cloudy_g.F +++ b/src/clib/cool1d_cloudy_g.F @@ -75,7 +75,7 @@ subroutine cool1d_cloudy_g(d, rhoH, metallicity, ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! Parameters @@ -115,7 +115,7 @@ subroutine cool1d_cloudy_g(d, rhoH, metallicity, endif do i=is+1, ie+1 - if ( itmask(i) ) then + if (itmask(i) .ne. MASK_FALSE) then log10tem(i) = logtem(i) * inv_log10 diff --git a/src/clib/cool1d_cloudy_old_tables_g.F b/src/clib/cool1d_cloudy_old_tables_g.F index 2e95caea..e816d569 100644 --- a/src/clib/cool1d_cloudy_old_tables_g.F +++ b/src/clib/cool1d_cloudy_old_tables_g.F @@ -80,7 +80,7 @@ subroutine cool1D_cloudy_old_tables_g(d, de, rhoH, metallicity, ! Iteration mask - logical itmask(in) + MASK_TYPE itmask(in) ! Parameters @@ -124,7 +124,7 @@ subroutine cool1D_cloudy_old_tables_g(d, de, rhoH, metallicity, endif do i=is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then log10tem(i) = logtem(i) * inv_log10 diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index a4c7fa5a..c59bba07 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -358,8 +358,8 @@ subroutine cool1d_multi_g( & , gisrfreforg(in), gisrfvolorg(in), gisrfH2Oice(in) ! Iteration mask - logical itmask(in), anydust, interp - logical itmask_metal(in), itmask_tab(in) + MASK_TYPE itmask(in), anydust, interp + MASK_TYPE itmask_metal(in), itmask_tab(in) !!#define CALCULATE_TGAS_SELF_CONSISTENTLY #ifdef CALCULATE_TGAS_SELF_CONSISTENTLY integer iter_tgas @@ -375,13 +375,20 @@ subroutine cool1d_multi_g( ! Set flag for dust-related options - anydust = (idust .gt. 0) .or. (idustall .gt. 0) .or. - & (idustrec .gt. 0) + if ((idust .gt. 0) .or. (idustall .gt. 0) .or. + & (idustrec .gt. 0)) then + anydust = MASK_TRUE + else + anydust = MASK_FALSE + endif ! Set flag for needing interpolation variables - interp = (ispecies .gt. 0) .or. (idustall .gt. 0) - + if ((ispecies .gt. 0) .or. (idustall .gt. 0)) then + interp = MASK_TRUE + else + interp = MASK_FALSE + endif ! Set log values of start and end of lookup tables logtem0 = log(temstart) @@ -414,7 +421,7 @@ subroutine cool1d_multi_g( ! Initialize edot do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then edot(i) = 0._DKIND end if enddo @@ -422,7 +429,7 @@ subroutine cool1d_multi_g( ! Compute Pressure do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then p2d(i) = (gamma - 1._DKIND)*d(i,j,k)*e(i,j,k) end if enddo @@ -438,13 +445,13 @@ subroutine cool1d_multi_g( if (imetal .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then rhoH(i) = fh * (d(i,j,k) - metal(i,j,k)) endif enddo else do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then rhoH(i) = fh * d(i,j,k) endif enddo @@ -465,7 +472,7 @@ subroutine cool1d_multi_g( ! Compute mean molecular weight (and temperature) directly do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then mmw(i) = & (HeI(i,j,k) + HeII(i,j,k) + HeIII(i,j,k))/4._DKIND + & HI(i,j,k) + HII(i,j,k) + de(i,j,k) @@ -478,7 +485,7 @@ subroutine cool1d_multi_g( if (ispecies .gt. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then mmw(i) = mmw(i) + & HM(i,j,k) + (H2I(i,j,k) + H2II(i,j,k))/2._DKIND rhoH(i) = rhoH(i) + H2I(i,j,k) + H2II(i,j,k) @@ -490,14 +497,14 @@ subroutine cool1d_multi_g( if (imetal .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then mmw(i) = mmw(i) + metal(i,j,k)/mu_metal end if enddo endif do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then tgas(i) = max(p2d(i)*utem/mmw(i), temstart) mmw(i) = d(i,j,k) / mmw(i) end if @@ -507,7 +514,7 @@ subroutine cool1d_multi_g( if (ispecies .gt. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then nH2 = 0.5_DKIND*(H2I(i,j,k) + H2II(i,j,k)) nother = (HeI(i,j,k) + HeII(i,j,k) + & HeIII(i,j,k))/4._DKIND + @@ -552,19 +559,19 @@ subroutine cool1d_multi_g( if (iTfloor .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then if (tgas(i) .le. Tfloor_scalar) then edot(i) = tiny - itmask(i) = .false. + itmask(i) = MASK_FALSE endif endif enddo else if (iTfloor .eq. 2) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then if (tgas(i) .le. Tfloor(i,j,k)) then edot(i) = tiny - itmask(i) = .false. + itmask(i) = MASK_FALSE endif endif enddo @@ -574,20 +581,20 @@ subroutine cool1d_multi_g( if (imetal .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then metallicity(i) = metal(i,j,k) / d(i,j,k) / z_solar endif enddo else do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then metallicity(i) = tiny endif enddo endif do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then mynh(i) = rhoH(i) * dom end if enddo @@ -596,7 +603,7 @@ subroutine cool1d_multi_g( if (iter .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then tgasold(i) = tgas(i) end if enddo @@ -606,7 +613,7 @@ subroutine cool1d_multi_g( logdom = log10(dom) do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then logT(i) = log10(tgas(i)) if(icmbTfloor .eq. 1) & logTcmb(i) = log10(comp2) @@ -643,7 +650,7 @@ subroutine cool1d_multi_g( enddo do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! Compute log temperature and truncate if above/below table max/min @@ -656,9 +663,9 @@ subroutine cool1d_multi_g( ! Compute interpolation indices - if (interp) then + if (interp .ne. MASK_FALSE) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! Compute index into the table and precompute parts of linear interp @@ -677,7 +684,7 @@ subroutine cool1d_multi_g( if (ispecies .gt. 0) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! Lookup cooling values and do a linear temperature in log(T) @@ -712,7 +719,7 @@ subroutine cool1d_multi_g( ! Compute the cooling function do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then edot(i) = ( ! Collisional excitations @@ -768,7 +775,7 @@ subroutine cool1d_multi_g( if (ih2cr .eq. 3) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then lognhat = logH2I(i) - logdvdr(i) @@ -799,7 +806,7 @@ subroutine cool1d_multi_g( else if (ih2cr .eq. 2) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then gaHI(i) = gaHIa(indixe(i)) + tdef(i) & *(gaHIa(indixe(i)+1) - gaHIa(indixe(i))) gaH2(i) = gaH2a(indixe(i)) + tdef(i) @@ -820,7 +827,7 @@ subroutine cool1d_multi_g( enddo do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then #ifdef OPTICAL_DEPTH_FUDGE nH2 = 0.5_DKIND*H2I(i,j,k) nother = (HeI(i,j,k) + HeII(i,j,k) + @@ -858,7 +865,7 @@ subroutine cool1d_multi_g( else if (ih2cr .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then gpldl(i) = gpldla(indixe(i)) + tdef(i) & *(gpldla(indixe(i)+1) - gpldla(indixe(i))) gphdl(i) = gphdla(indixe(i)) + tdef(i) @@ -869,7 +876,7 @@ subroutine cool1d_multi_g( enddo do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then #define NO_OPTICAL_DEPTH_FUDGE #ifdef OPTICAL_DEPTH_FUDGE @@ -903,7 +910,7 @@ subroutine cool1d_multi_g( else if (ih2cr .eq. 0) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then hyd01k(i) = hyd01ka(indixe(i)) + tdef(i) & *(hyd01ka(indixe(i)+1)-hyd01ka(indixe(i))) h2k01(i) = h2k01a(indixe(i)) + tdef(i) @@ -920,7 +927,7 @@ subroutine cool1d_multi_g( enddo do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then qq = 1.2_DKIND*(HI(i,j,k)*dom)**0.77_DKIND + & (H2I(i,j,k)*dom/2._DKIND)**0.77_DKIND vibl = (HI(i,j,k)*hyd01k(i) + @@ -954,7 +961,7 @@ subroutine cool1d_multi_g( C Ripamonti & Abel 2003 if (iciecool.eq.1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then c Only calculate if H2I(i) is a substantial fraction if (d(i,j,k)*dom.gt.1e10_DKIND) then ciefudge = 1._DKIND @@ -974,7 +981,7 @@ subroutine cool1d_multi_g( c CIE H2 cooling using Yoshida et al. (2006) else if (iciecool .eq. 2) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then cieY06(i) = cieY06a(indixe(i)) + tdef(i) & *(cieY06a(indixe(i)+1) - cieY06a(indixe(i))) LCIE(i) = - cieY06(i) * (H2I(i,j,k)/2.d0)**2 @@ -993,7 +1000,7 @@ subroutine cool1d_multi_g( if (ihdcr .eq. 1 ) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then lognhat = logHDI(i) - logdvdr(i) @@ -1024,7 +1031,7 @@ subroutine cool1d_multi_g( else if (ihdcr .eq. 0) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then c CMB cooling floor if (tgas(i) .gt. comp2) then hdlte(i) = hdltea(indixe(i)) + tdef(i) @@ -1039,7 +1046,7 @@ subroutine cool1d_multi_g( enddo do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then c old (incorrect) way: c hdlte1 = hdlte(i)/(HDI(i,j,k)*dom/2._DKIND) c hdlow1 = max(hdlow(i), tiny) @@ -1063,12 +1070,12 @@ subroutine cool1d_multi_g( if (metallicity(i) .ge. min_metallicity) then itmask_metal(i) = itmask(i) else - itmask_metal(i) = .false. + itmask_metal(i) = MASK_FALSE endif enddo else do i = is+1, ie+1 - itmask_metal(i) = .false. + itmask_metal(i) = MASK_FALSE enddo endif @@ -1112,16 +1119,16 @@ subroutine cool1d_multi_g( ! Calculate dust to gas ratio - if (anydust .or. (igammah .gt. 0)) then + if ((anydust .ne. MASK_FALSE) .or. (igammah .gt. 0)) then if (idustfield .gt. 0) then do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then dust2gas(i) = dust(i,j,k) / d(i,j,k) endif enddo else do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then dust2gas(i) = fgr * metallicity(i) endif enddo @@ -1130,25 +1137,25 @@ subroutine cool1d_multi_g( ! Calculate interstellar radiation field - if (anydust .or. (igammah .gt. 1)) then + if ((anydust .ne. MASK_FALSE) .or. (igammah .gt. 1)) then if (iisrffield .gt. 0) then do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then myisrf(i) = isrf_habing(i,j,k) endif enddo else do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then myisrf(i) = isrf endif enddo endif endif - if (anydust .or. (igammah .gt. 1)) then + if ((anydust .ne. MASK_FALSE) .or. (igammah .gt. 1)) then do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then if (idspecies .eq. 0 ) then if (idustfield .gt. 0) then @@ -1201,12 +1208,12 @@ subroutine cool1d_multi_g( ! --- Gas to grain heat transfer --- - if (anydust) then + if (anydust .ne. MASK_FALSE) then ! Look up gas/grain heat transfer rates do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then if(idspecies .eq. 0) then @@ -1379,7 +1386,7 @@ subroutine cool1d_multi_g( ! Calculate dust cooling rate do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then if (idspecies .eq. 0) then @@ -1438,7 +1445,7 @@ subroutine cool1d_multi_g( if ( ipcont .eq. 1 ) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then !! primordial continuum opacity !! call interpolate_2D_g( @@ -1451,7 +1458,7 @@ subroutine cool1d_multi_g( else do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then alpha(i) = 0. endif enddo @@ -1461,9 +1468,9 @@ subroutine cool1d_multi_g( ! Add dust opacity. ! if (idspecies .eq. 0), dust opacity is overestimated at Td > 50 K ! We better not include dust opacity. - if ((anydust).and.(idspecies .gt. 0)) then + if ((anydust .ne. MASK_FALSE).and.(idspecies .gt. 0)) then do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then if (itdmulti .eq. 0) then @@ -1502,7 +1509,7 @@ subroutine cool1d_multi_g( endif !! anydust do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then tau_con(i) = alpha(i) * lshield_con(i) endif enddo @@ -1514,7 +1521,7 @@ subroutine cool1d_multi_g( if (iradshield == 0) then ! no shielding do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then edot(i) = edot(i) + real(ipiht, DKIND)*( & piHI *HI (i,j,k) ! pi of HI & + piHeI *HeI (i,j,k)*0.25_DKIND ! pi of HeI @@ -1531,7 +1538,7 @@ subroutine cool1d_multi_g( ! do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if (k24 .lt. tiny8) then fSShHI = 1._DKIND else @@ -1563,7 +1570,7 @@ subroutine cool1d_multi_g( ! do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! ! HI self shielding ratio ! @@ -1616,7 +1623,7 @@ subroutine cool1d_multi_g( ! do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then ! ! HI self shielding ratio ! @@ -1685,7 +1692,7 @@ subroutine cool1d_multi_g( ! Calculate electron density from mean molecular weight do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then myde(i) = 1 - mmw(i) * (3.0_DKIND * fh + 1.0_DKIND) / & 4.0_DKIND @@ -1706,7 +1713,7 @@ subroutine cool1d_multi_g( if (igammah .eq. 1) then do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if ( tgas(i) > 2.d4 ) then gammaha_eff(i) = 0._DKIND else @@ -1719,7 +1726,7 @@ subroutine cool1d_multi_g( else if (igammah .eq. 2) then do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if ( tgas(i) > 2.d4 ) then gammaha_eff(i) = 0._DKIND else @@ -1733,7 +1740,7 @@ subroutine cool1d_multi_g( else if (igammah .eq. 3) then do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then pe_X = myisrf(i) * dom_inv * sqrt(tgas(i)) / myde(i) pe_eps = & (4.9d-2 / @@ -1748,7 +1755,7 @@ subroutine cool1d_multi_g( if (igammah .gt. 0) then do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then edot(i) = edot(i) + gammaha_eff(i) * rhoH(i) * & dom_inv * dust2gas(i) / fgr endif @@ -1760,14 +1767,14 @@ subroutine cool1d_multi_g( if ((idustall .gt. 0) .or. (idustrec .gt. 0)) then do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then regr(i) = regra(indixe(i)) + tdef(i) & *(regra(indixe(i)+1) -regra(indixe(i))) endif enddo do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then grbeta = 0.74_DKIND / tgas(i)**0.068_DKIND edot(i) = edot(i) - & regr(i) * (myisrf(i)*dom_inv / myde(i))**grbeta * @@ -1780,7 +1787,7 @@ subroutine cool1d_multi_g( ! Compton cooling or heating and X-ray compton heating do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then edot(i) = edot(i) @@ -1799,7 +1806,7 @@ subroutine cool1d_multi_g( if (iradtrans .eq. 1) then do i = is + 1, ie + 1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then edot(i) = edot(i) + real(ipiht, DKIND) * photogamma(i,j,k) & / coolunit * HI(i,j,k) / dom @@ -1826,10 +1833,10 @@ subroutine cool1d_multi_g( ! Determine if the temperature is above the threshold to do tabulated cooling. do i = is+1, ie+1 itmask_tab(i) = itmask_metal(i) - if ( itmask_tab(i) ) then + if ( itmask_tab(i) .ne. MASK_FALSE ) then if (( tmcool .gt. 0.0d0 ) .and. & ( tgas(i) .lt. tmcool )) then - itmask_tab(i) = .false. + itmask_tab(i) = MASK_FALSE endif endif enddo @@ -1866,7 +1873,7 @@ subroutine cool1d_multi_g( ! C/O fine-structure cooling do i = is+1, ie+1 - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then ! CI lognhat = logCI(i) - logdvdr(i) @@ -2025,7 +2032,7 @@ subroutine cool1d_multi_g( if (iVheat .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then edot(i) = edot(i) + Vheat(i,j,k) / coolunit / dom**2 end if enddo @@ -2035,7 +2042,7 @@ subroutine cool1d_multi_g( if (iMheat .eq. 1) then do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then edot(i) = edot(i) + Mheat(i,j,k) * d(i,j,k) * mh & / coolunit / dom end if @@ -2046,7 +2053,7 @@ subroutine cool1d_multi_g( ! Continuum opacity do i = is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then if ( tau_con(i) .gt. 1.d0 ) then if ( tau_con(i) .lt. 1.d2 ) then edot(i) = edot(i) * tau_con(i)**(-2.d0) @@ -2060,7 +2067,7 @@ subroutine cool1d_multi_g( ! Set tgasold do i=is+1, ie+1 - if ( itmask(i) ) then + if ( itmask(i) .ne. MASK_FALSE ) then tgasold(i) = tgas(i) end if enddo diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index a0338579..5e3e0a84 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -286,7 +286,7 @@ subroutine cool_multi_time_g( ! Iteration mask for multi_cool - logical itmask(in), itmask_metal(in) + MASK_TYPE itmask(in), itmask_metal(in) !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// !======================================================================= @@ -347,7 +347,7 @@ subroutine cool_multi_time_g( j = mod(t,dj) + js+1 do i = is+1, ie+1 - itmask(i) = .true. + itmask(i) = MASK_TRUE end do ! Compute the cooling rate diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 4403da8e..11e1f7f9 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -141,7 +141,7 @@ subroutine lookup_cool_rates0d(output, dtit, & iH2shield, iradshield, & iradtrans, irt_honly, iisrffield & ,imchem, igrgr, ipcont - logical itmask, itmask_metal, anydust + MASK_TYPE itmask, itmask_metal, anydust real*8 dx_cgs, aye, temstart, temend, gamma, & utim, uxyz, uaye, urho, utem, fh, z_solar, @@ -432,7 +432,7 @@ subroutine lookup_cool_rates0d(output, dtit, HDII = dsp(14) HeHII = dsp(15) endif - if ( itmask_metal ) then + if ( itmask_metal .ne. MASK_FALSE ) then if (imchem .eq. 1) then CI = dsp(16) CII = dsp(17) @@ -909,7 +909,8 @@ subroutine lookup_cool_rates0d(output, dtit, scoef = scoef & + kdissHDI * HDI /3.0_DKIND endif - if ((imchem .eq. 1) .and. (itmask_metal )) then + if ((imchem .eq. 1) .and. + & (itmask_metal .ne. MASK_FALSE)) then if (idissZ .gt. 0) then scoef = scoef & + kdissOH * OH /17.0_DKIND @@ -918,8 +919,8 @@ subroutine lookup_cool_rates0d(output, dtit, endif endif - if (anydust) then - if(itmask_metal ) then + if (anydust .ne. MASK_FALSE) then + if(itmask_metal .ne. MASK_FALSE ) then acoef = acoef + 2._DKIND * h2dust * rhoH endif endif @@ -949,7 +950,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k152 * HeHII / 5._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal ) ) then + if ((imchem .eq. 1) .and. + & (itmask_metal .ne. MASK_FALSE)) then scoef = scoef & + kz20 * CI * H2I / 24._DKIND & + kz21 * OI * H2I / 32._DKIND @@ -1033,7 +1035,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k149 * HeI / 4._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal ) ) then + if ((imchem .eq. 1) .and. + & (itmask_metal .ne. MASK_FALSE)) then scoef = scoef & + kz39 * OII * HI / 16._DKIND & + kz43 * COII * HI / 28._DKIND @@ -1065,7 +1068,8 @@ subroutine lookup_cool_rates0d(output, dtit, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 1) ) & scoef = scoef + kphHI * HI if (iradtrans .eq. 1) then - if ((imchem .eq. 1) .and. (itmask_metal )) then + if ((imchem .eq. 1) .and. + & (itmask_metal .ne. MASK_FALSE)) then if (iionZ .gt. 0) then scoef = scoef & + kphCI * CI /12.0_DKIND @@ -1100,7 +1104,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k153 * HeHII / 5._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal ) ) then + if ((imchem .eq. 1) .and. + & (itmask_metal .ne. MASK_FALSE)) then scoef = scoef acoef = acoef & + kz44 * CII / 12._DKIND @@ -1124,8 +1129,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k12 *de ) & + k29shield + k31shield - if (anydust) then - if(itmask_metal ) then + if (anydust .ne. MASK_FALSE) then + if(itmask_metal .ne. MASK_FALSE ) then scoef = scoef + 2._DKIND * h2dust * & HI * rhoH endif @@ -1141,7 +1146,8 @@ subroutine lookup_cool_rates0d(output, dtit, & + k54 * DI / 2._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal ) ) then + if ((imchem .eq. 1) .and. + & (itmask_metal .ne. MASK_FALSE)) then scoef = scoef + 2._DKIND * ( 0._DKIND & + kz15 * HI * CH / 13._DKIND & + kz16 * HI * CH2 / 14._DKIND @@ -1380,7 +1386,7 @@ subroutine lookup_cool_rates0d(output, dtit, ! if (imchem .eq. 1) then - if (itmask_metal ) then + if (itmask_metal .ne. MASK_FALSE ) then C***** CI ********** scoef = 0._DKIND + 12._DKIND * ( 0._DKIND @@ -1820,7 +1826,7 @@ subroutine lookup_cool_rates0d(output, dtit, ! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (itmask_metal ) then + if (itmask_metal .ne. MASK_FALSE ) then if (idspecies .gt. 0) then C***** MgSiO3 ********** diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 0e859ee4..478d1df7 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -541,9 +541,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Iteration mask - logical itmask(in), anydust - logical itmask_tmp(in), itmask_nr(in) - logical itmask_metal(in) + MASK_TYPE itmask(in), anydust + MASK_TYPE itmask_tmp(in), itmask_nr(in) + MASK_TYPE itmask_metal(in) integer itr, imp_eng(in), itr_time integer nsp, isp, jsp, id real*8 dspj, err, err_max @@ -565,7 +565,11 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Set flag for dust-related options - anydust = (idust .gt. 0) .or. (idustall .gt. 0) + if ((idust .gt. 0) .or. (idustall .gt. 0)) then + anydust = MASK_TRUE + else + anydust = MASK_FALSE + endif ! ignore metal chemistry/cooling below this metallicity min_metallicity = 1.d-9 / z_solar @@ -725,7 +729,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Initialize iteration mask to true for all cells. do i = is+1, ie+1 - itmask(i) = .true. + itmask(i) = MASK_TRUE enddo ! If we are using coupled radiation with intermediate stepping, @@ -735,9 +739,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (iradcoupled .eq. 1 .and. iradstep .eq. 1) then do i = is+1, ie+1 if (kphHI(i,j,k) .gt. 0) then - itmask(i) = .true. + itmask(i) = MASK_TRUE else - itmask(i) = .false. + itmask(i) = MASK_FALSE endif enddo endif @@ -746,9 +750,9 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (iradcoupled .eq. 1 .and. iradstep .eq. 0) then do i = is+1, ie + 1 if (kphHI(i,j,k) .gt. 0) then - itmask(i) = .false. + itmask(i) = MASK_FALSE else - itmask(i) = .true. + itmask(i) = MASK_TRUE endif enddo endif @@ -771,7 +775,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do iter = 1, itmax do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then dtit(i) = huge8 endif enddo @@ -1008,7 +1012,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, itmask_tmp = itmask itmask_nr = itmask do i = is+1, ie+1 - if ( itmask_tmp(i) ) then + if ( itmask_tmp(i) .ne. MASK_FALSE ) then if ( ( (imetal .eq. 0) & .and. (ddom(i) .lt. 1.d8) ) @@ -1017,16 +1021,16 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & .and. (ddom(i) .lt. 1.d8) ) & .or. ( (metallicity(i) .gt. min_metallicity) & .and. (ddom(i) .lt. 1.d6) ) ) ) ) then - itmask_nr(i) = .false. + itmask_nr(i) = MASK_FALSE else - itmask(i) = .false. + itmask(i) = MASK_FALSE endif endif enddo do i = is+1, ie+1 - if (itmask_nr(i)) then + if (itmask_nr(i) .ne. MASK_FALSE) then if ( (icool .eq. 1) .and. (ispecies .gt. 1) .and. & ((ddom(i) .gt. 1.d7) & .and.(tgas(i) .gt. 1650.d0)) ) then @@ -1040,7 +1044,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Find timestep that keeps relative chemical changes below 10% do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! Bound from below to prevent numerical errors if (abs(dedot(i)) .lt. tiny8) @@ -1122,11 +1126,13 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dtit(i) = min(olddtit*1.5_DKIND, dtit(i)) endif - else if ((itmask_nr(i)).and.(imp_eng(i).eq.0)) then + else if ((itmask_nr(i).ne.MASK_FALSE).and. + & (imp_eng(i).eq.0)) then dtit(i) = min(abs(0.1_DKIND*e(i,j,k)/edot(i)*d(i,j,k)), & dt-ttot(i), 0.5_DKIND*dt) - else if ((itmask_nr(i)).and.(imp_eng(i).eq.1)) then + else if ((itmask_nr(i).ne.MASK_FALSE).and. + & (imp_eng(i).eq.1)) then dtit(i) = dt - ttot(i) else ! itmask @@ -1139,7 +1145,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! Compute maximum timestep for cooling/heating do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! Set energy per unit volume of this cell based in the pressure ! (the gamma used here is the right one even for H2 since p2d ! is calculated with this gamma). @@ -1179,7 +1185,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (icool .eq. 1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then e(i,j,k) = e(i,j,k) + & real(edot(i)/d(i,j,k)*dtit(i), RKIND) @@ -1253,7 +1259,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, ! should be put into its own function. ! Start Newton-Raphson scheme do i = is+1, ie+1 - if (itmask_nr(i)) then + if (itmask_nr(i) .ne. MASK_FALSE) then ! If density and temperature are low, update gas energy explicitly @@ -1269,7 +1275,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (ispecies .gt. 1) nsp = nsp + 3 if (ispecies .gt. 2) nsp = nsp + 3 if (ispecies .gt. 3) nsp = nsp + 3 - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then if (imchem .eq. 1) then nsp = nsp + 19 if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then @@ -1311,7 +1317,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, dsp(14) = HDII(i,j,k) dsp(15) = HeHII(i,j,k) endif - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then if ( imchem .eq. 1 ) then dsp(16) = CI(i,j,k) dsp(17) = CII(i,j,k) @@ -1392,7 +1398,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, idsp(id) = isp enddo endif - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then if (imchem .eq. 1) then do isp = 16, 34 id = id + 1 @@ -1850,7 +1856,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, HDII(i,j,k) = dsp(14) HeHII(i,j,k) = dsp(15) endif - if ( itmask_metal(i) ) then + if ( itmask_metal(i) .ne. MASK_FALSE ) then if ( imchem .eq. 1 ) then CI(i,j,k) = dsp(16) CII(i,j,k) = dsp(17) @@ -1928,7 +1934,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, do i = is+1, ie+1 ttot(i) = min(ttot(i) + dtit(i), dt) if (abs(dt-ttot(i)) .lt. - & tolerance*dt) itmask(i) = .false. + & tolerance*dt) itmask(i) = MASK_FALSE if (ttot(i).lt.ttmin) ttmin = ttot(i) enddo @@ -1955,7 +1961,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, write(0,'((16(1pe8.1)))') (dtit(i),i=is+1,ie+1) write(0,'((16(1pe8.1)))') (ttot(i),i=is+1,ie+1) write(0,'((16(1pe8.1)))') (edot(i),i=is+1,ie+1) - write(0,'((16(l3)))') (itmask(i),i=is+1,ie+1) + write(0,'((16(I3)))') (itmask(i),i=is+1,ie+1) if (exititmax .eq. 1) then ierr = 0 @@ -2393,7 +2399,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, real*8 temstart, temend, tgas1d(in), mmw(in), dom, & dtemstart, dtemend real*8 coolunit, tbase1, xbase1, dx_cgs, c_ljeans - logical itmask(in), anydust + MASK_TYPE itmask(in), anydust ! Chemistry rates as a function of temperature @@ -2600,7 +2606,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, real*8 tgas_touse, ngas_touse, aWG2019 real*8 nSSh, nratio - logical itmask_metal(in) + MASK_TYPE itmask_metal(in) ! debug integer item @@ -2612,7 +2618,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, dlogtem = (log(temend) - log(temstart))/real(nratec-1, DKIND) do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! Compute temp-centered temperature (and log) ! logtem(i) = log(0.5_DKIND*(tgas(i)+tgasold(i))) @@ -2653,7 +2659,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (ispecies .gt. 1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k7(i) = k7a(indixe(i)) + & (k7a(indixe(i)+1) -k7a(indixe(i)))*tdef(i) k8(i) = k8a(indixe(i)) + @@ -2697,7 +2703,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, do n1 = 1, 14 do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k13dd(i,n1) = k13dda(indixe(i),n1) + & (k13dda(indixe(i)+1,n1) - & k13dda(indixe(i) ,n1) )*tdef(i) @@ -2711,7 +2717,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (ispecies .gt. 2) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k50(i) = k50a(indixe(i)) + & (k50a(indixe(i)+1) -k50a(indixe(i)))*tdef(i) k51(i) = k51a(indixe(i)) + @@ -2734,7 +2740,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (ispecies .gt. 3) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k125(i) = k125a(indixe(i)) + & (k125a(indixe(i)+1) -k125a(indixe(i)))*tdef(i) k129(i) = k129a(indixe(i)) + @@ -2775,7 +2781,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (imchem .eq. 1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then kz15(i) = kz15a(indixe(i)) + & (kz15a(indixe(i)+1) -kz15a(indixe(i)))*tdef(i) kz16(i) = kz16a(indixe(i)) + @@ -2862,7 +2868,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Compute grain size increment - if ( (anydust) .and. (idspecies .gt. 0) ) then + if ( (anydust .ne. MASK_FALSE) .and. (idspecies .gt. 0) ) then call calc_grain_size_increment_1d( & immulti, imabund, idspecies, igrgr, itmask_metal @@ -2900,7 +2906,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Look-up for H2 formation on dust - if (anydust) then + if (anydust .ne. MASK_FALSE) then d_logtem0 = log(dtemstart) d_logtem9 = log(dtemend) @@ -2910,7 +2916,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if(idspecies .eq. 0) then do i = is+1, ie+1 - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then ! Assume dust melting at T > 1500 K @@ -2970,7 +2976,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, enddo do i = is+1, ie+1 - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then if (itdmulti .eq. 0) then @@ -3108,7 +3114,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Compute grain growth rate do i = is+1, ie+1 - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then if (igrgr .eq. 1) then @@ -3315,7 +3321,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Include approximate self-shielding factors if requested do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k24shield(i) = k24 k25shield(i) = k25 k26shield(i) = k26 @@ -3334,13 +3340,13 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! your hydro code, add kdissH2I later if (iradtrans == 0 .or. iuseH2shield == 1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k31shield(i) = k31 endif enddo else do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k31shield(i) = k31 + kdissH2I(i,j,k) endif enddo @@ -3349,7 +3355,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (iH2shield .gt. 0) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! Calculate a Sobolev-like length assuming a 3D grid. if (iH2shield == 1) then @@ -3420,7 +3426,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (iradtrans == 1 .and. iuseH2shield == 1) then C write(*,*) 'kdissH2I included' do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k31shield(i) = k31shield(i) + kdissH2I(i,j,k) endif enddo @@ -3429,7 +3435,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! Custom H2 shielding if (iH2shieldcustom .gt. 0) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then k31shield(i) = f_shield_custom(i,j,k) * k31shield(i) endif enddo @@ -3439,7 +3445,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, if (iradshield > 0) then ! Compute shielding factors do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! Compute shielding factor for H nSSh = 6.73e-3_DKIND * @@ -3494,7 +3500,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! using same scaling. (rate k29) ! do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if (k24 .lt. tiny8) then k24shield(i) = 0._DKIND @@ -3528,7 +3534,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if (k24 .lt. tiny8) then k24shield(i) = 0._DKIND @@ -3577,7 +3583,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! in HI and HeI, but ignoring HeII heating entirely ! do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then if (k24 .lt. tiny8) then k24shield(i) = 0._DKIND @@ -3628,7 +3634,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, ! (see calc_rate.src) do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then x = max(HII(i,j,k)/(HI(i,j,k)+HII(i,j,k)), 1.0e-4_DKIND) factor = 0.3908_DKIND*(1._DKIND - & x**0.4092_DKIND)**1.7592_DKIND @@ -3655,7 +3661,7 @@ subroutine lookup_cool_rates1d_g(temstart, temend, nratec, j, k, #ifdef USE_DENSITY_DEPENDENT_H2_DISSOCIATION_RATE if (ispecies .gt. 1 .and. ithreebody .eq. 0) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then nh = min(HI(i,j,k)*dom, 1.0e9_DKIND) k13(i) = tiny8 if (tgas1d(i) .ge. 500._DKIND .and. @@ -3732,7 +3738,7 @@ subroutine rate_timestep_g( & iradtrans, irt_honly real*8 dedot(in), HIdot(in), dom real*8 edot(in) - logical itmask(in), anydust + MASK_TYPE itmask(in), anydust ! Density fields @@ -3781,7 +3787,7 @@ subroutine rate_timestep_g( if (ispecies .eq. 1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! Compute the electron density rate-of-change dedot(i) = @@ -3813,7 +3819,7 @@ subroutine rate_timestep_g( ! Include molecular hydrogen rates for HIdot do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then HIdot(i) = & - k1(i) *de(i,j,k) *HI(i,j,k) & - k7(i) *de(i,j,k) *HI(i,j,k) @@ -3837,7 +3843,7 @@ subroutine rate_timestep_g( ! Add H2 formation on dust grains - if (anydust) then + if (anydust .ne. MASK_FALSE) then if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then HIdot(i) = HIdot(i) & - 2._DKIND * h2dust(i) * rhoH(i) * HI(i,j,k) @@ -3899,7 +3905,7 @@ subroutine rate_timestep_g( !! endif - if (anydust) then + if (anydust .ne. MASK_FALSE) then if (metal(i,j,k) .gt. 1.e-9_DKIND * d(i,j,k)) then H2delta(i) = H2delta(i) + & h2dust(i) * HI(i,j,k) * rhoH(i) * @@ -3966,7 +3972,7 @@ subroutine rate_timestep_g( if (iradtrans .eq. 1) then if (irt_honly .eq. 0) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then HIdot(i) = HIdot(i) - kphHI(i,j,k)*HI(i,j,k) dedot(i) = dedot(i) + kphHI(i,j,k)*HI(i,j,k) & + kphHeI(i,j,k) * HeI(i,j,k) / 4._DKIND @@ -3975,7 +3981,7 @@ subroutine rate_timestep_g( enddo else do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then HIdot(i) = HIdot(i) - kphHI(i,j,k)*HI(i,j,k) dedot(i) = dedot(i) + kphHI(i,j,k)*HI(i,j,k) endif @@ -3983,7 +3989,7 @@ subroutine rate_timestep_g( endif if ((ispecies .gt. 2).and.(idissHDI .gt. 0)) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then HIdot(i) = HIdot(i) & + kdissHDI(i,j,k) * HDI(i,j,k)/3.0_DKIND endif @@ -3991,7 +3997,7 @@ subroutine rate_timestep_g( endif if ((imchem .gt. 0).and.(iionZ .gt. 0)) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then dedot(i) = dedot(i) & + kphCI(i,j,k) * CI(i,j,k)/12.0_DKIND & + kphOI(i,j,k) * OI(i,j,k)/16.0_DKIND @@ -4000,7 +4006,7 @@ subroutine rate_timestep_g( endif if ((imchem .gt. 0).and.(idissZ .gt. 0)) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then HIdot(i) = HIdot(i) & + kdissOH (i,j,k) * OH(i,j,k) /17.0_DKIND & + kdissH2O(i,j,k) * H2O(i,j,k)/18.0_DKIND @@ -4086,7 +4092,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, integer ispecies, in, jn, kn, is, ie, j, k, & iradtrans, irt_honly real*8 dtit(in), dedot_prev(in), HIdot_prev(in) - logical itmask(in), itmask_metal(in), anydust + MASK_TYPE itmask(in), itmask_metal(in), anydust ! Density fields @@ -4181,7 +4187,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if (ispecies .eq. 1) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! 1) HI @@ -4266,7 +4272,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! --- (B) Do helium chemistry in any case: (for all ispecies values) --- do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! 4) HeI @@ -4330,7 +4336,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! First, do HI/HII with molecular hydrogen terms do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! 1) HI ! @@ -4361,7 +4367,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, scoef = scoef & + kdissHDI(i,j,k) * HDI(i,j,k)/3.0_DKIND endif - if ((imchem .eq. 1) .and. (itmask_metal(i))) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then if (idissZ .gt. 0) then scoef = scoef & + kdissOH (i,j,k) * OH(i,j,k) /17.0_DKIND @@ -4370,8 +4377,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, endif endif - if (anydust) then - if(itmask_metal(i)) then + if (anydust .ne. MASK_FALSE) then + if(itmask_metal(i) .ne. MASK_FALSE) then acoef = acoef + 2._DKIND * h2dust(i) * rhoH(i) endif endif @@ -4401,7 +4408,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k152(i) * HeHII(i,j,k) / 5._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then scoef = scoef & + kz20(i) * CI(i,j,k) * H2I(i,j,k) / 24._DKIND & + kz21(i) * OI(i,j,k) * H2I(i,j,k) / 32._DKIND @@ -4485,7 +4493,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k149(i) * HeI(i,j,k) / 4._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then scoef = scoef & + kz39(i) * OII(i,j,k) * HI(i,j,k) / 16._DKIND & + kz43(i) * COII(i,j,k) * HI(i,j,k) / 28._DKIND @@ -4517,7 +4526,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if ( (iradtrans .eq. 1) .and. (irt_honly .eq. 1) ) & scoef = scoef + kphHI(i,j,k) * HIp(i) if (iradtrans .eq. 1) then - if ((imchem .eq. 1) .and. (itmask_metal(i))) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then if (iionZ .gt. 0) then scoef = scoef & + kphCI(i,j,k) * CI(i,j,k)/12.0_DKIND @@ -4552,7 +4562,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k153(i) * HeHII(i,j,k) / 5._DKIND endif - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then scoef = scoef acoef = acoef & + kz44(i) * CII(i,j,k) / 12._DKIND @@ -4576,8 +4587,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k12(i)*de(i,j,k) ) & + k29shield(i) + k31shield(i) - if (anydust) then - if(itmask_metal(i)) then + if (anydust .ne. MASK_FALSE) then + if(itmask_metal(i) .ne. MASK_FALSE) then scoef = scoef + 2._DKIND * h2dust(i) * & HI(i,j,k) * rhoH(i) endif @@ -4593,7 +4604,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & + k54(i) * DI (i,j,k) / 2._DKIND endif #endif - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then scoef = scoef + 2._DKIND * ( 0._DKIND & + kz15(i) * HI(i,j,k) * CH(i,j,k) / 13._DKIND & + kz16(i) * HI(i,j,k) * CH2(i,j,k) / 14._DKIND @@ -4689,7 +4701,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! if (ispecies .gt. 2) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! ! 1) DI ! @@ -4780,7 +4792,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! if (ispecies .gt. 3) then do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then ! ! 1) DM ! @@ -4832,7 +4844,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! if (imchem .eq. 1) then do i = is+1, ie+1 - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then C***** CI ********** scoef = 0._DKIND + 12._DKIND * ( 0._DKIND @@ -5272,7 +5284,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then do i = is+1, ie+1 - if (itmask_metal(i)) then + if (itmask_metal(i) .ne. MASK_FALSE) then if (idspecies .gt. 0) then C***** MgSiO3 ********** @@ -5417,7 +5429,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, ! --- (E) Set densities from 1D temps to 3D fields --- do i = is+1, ie+1 - if (itmask(i)) then + if (itmask(i) .ne. MASK_FALSE) then HIdot_prev(i) = abs(HI(i,j,k)-HIp(i)) / & max(real(dtit(i), DKIND), tiny8) HI(i,j,k) = max(real(HIp(i), RKIND), tiny) @@ -5441,7 +5453,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, if (ispecies .gt. 3) & de(i,j,k) = de(i,j,k) - DM(i,j,k)/2._RKIND & + HDII(i,j,k)/3._RKIND + HeHII(i,j,k)/5._RKIND - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) & de(i,j,k) = de(i,j,k) & + CII(i,j,k)/12._RKIND + COII(i,j,k)/28._RKIND & + OII(i,j,k)/16._RKIND + OHII(i,j,k)/17._RKIND @@ -5469,7 +5482,8 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, HeHII(i,j,k) = max(real(HeHIIp(i), RKIND), tiny) endif - if ( (imchem .eq. 1) .and. (itmask_metal(i)) ) then + if ( (imchem .eq. 1) .and. + & (itmask_metal(i) .ne. MASK_FALSE) ) then CI(i,j,k) = max(real(CIp(i) , RKIND), tiny) CII(i,j,k) = max(real(CIIp(i) , RKIND), tiny) CO(i,j,k) = max(real(COp(i) , RKIND), tiny) @@ -5647,7 +5661,6 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, & , Sig(in), Sg(in), Feg(in) real*8 Cd(in), Od(in), Mgd(in), Ald(in) & , Sid(in), Sd(in), Fed(in) -! logical itmask_metal(in) ! Loop over all zones diff --git a/src/include/grackle_fortran_types.def b/src/include/grackle_fortran_types.def index 0dcff7b8..bf352c56 100644 --- a/src/include/grackle_fortran_types.def +++ b/src/include/grackle_fortran_types.def @@ -14,6 +14,12 @@ #include "grackle_float.h" +#define MASK_TYPE integer*4 + integer, parameter :: MASK_KIND=4 +#define MASK_TRUE 1_MASK_KIND +#define MASK_FALSE 0_MASK_KIND + + #ifdef GRACKLE_FLOAT_4 #define tiny 1.e-20 #define huge 1.e+20 From 2d24754b0541254764ad6d0f97c2854ce2954df4 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 27 Oct 2024 17:42:56 -0400 Subject: [PATCH 133/151] minor refactoring of cool1d_multi_g so that it is easier to transcribe --- src/clib/cool1d_multi_g.F | 46 +++++++++++++++++++-------------------- 1 file changed, 23 insertions(+), 23 deletions(-) diff --git a/src/clib/cool1d_multi_g.F b/src/clib/cool1d_multi_g.F index c59bba07..b5d02638 100644 --- a/src/clib/cool1d_multi_g.F +++ b/src/clib/cool1d_multi_g.F @@ -361,10 +361,10 @@ subroutine cool1d_multi_g( MASK_TYPE itmask(in), anydust, interp MASK_TYPE itmask_metal(in), itmask_tab(in) !!#define CALCULATE_TGAS_SELF_CONSISTENTLY -#ifdef CALCULATE_TGAS_SELF_CONSISTENTLY +!#ifdef CALCULATE_TGAS_SELF_CONSISTENTLY integer iter_tgas real*8 tgas_err, tgas0 -#endif /* NOT important */ +!#endif /* NOT important */ ! debug real*8 edotunit integer i_max @@ -519,36 +519,36 @@ subroutine cool1d_multi_g( nother = (HeI(i,j,k) + HeII(i,j,k) + & HeIII(i,j,k))/4._DKIND + & HI(i,j,k) + HII(i,j,k) + de(i,j,k) -#ifdef CALCULATE_TGAS_SELF_CONSISTENTLY + iter_tgas = 0 tgas_err = huge8 do while ((iter_tgas .lt. 100) & .and.(tgas_err .gt. 1.d-3)) - tgas0 = tgas(i) -#endif - if (nH2/nother .gt. 1.0e-3_DKIND) then - x = 6100._DKIND/tgas(i) ! not quite self-consistent - if (x .gt. 10._DKIND) then - gamma2 = 0.5_DKIND*5._DKIND + tgas0 = tgas(i) + if (nH2/nother .gt. 1.0e-3_DKIND) then + x = 6100._DKIND/tgas(i) ! not quite self-consistent + if (x .gt. 10._DKIND) then + gamma2 = 0.5_DKIND*5._DKIND + else + gamma2 = 0.5_DKIND*(5._DKIND + 2._DKIND*x**2 + & * exp(x)/(exp(x)-1)**2) + endif else - gamma2 = 0.5_DKIND*(5._DKIND + 2._DKIND*x**2 * - & exp(x)/(exp(x)-1)**2) + gamma2 = 2.5_DKIND endif - else - gamma2 = 2.5_DKIND - endif - gamma2 = 1._DKIND + (nH2 + nother)/ - & (nH2*gamma2 + nother/(gamma-1._DKIND)) + gamma2 = 1._DKIND + (nH2 + nother)/ + & (nH2*gamma2 + nother/(gamma-1._DKIND)) #ifdef CALCULATE_TGAS_SELF_CONSISTENTLY - tgas(i) = max((gamma2 - 1._DKIND)*mmw(i)*e(i,j,k)*utem - & , temstart) - tgas_err = dabs(tgas0 - tgas(i)) / tgas0 - iter_tgas = iter_tgas + 1 - end do + tgas(i) = max((gamma2 - 1._DKIND)*mmw(i)*e(i,j,k)* + & utem, temstart) + tgas_err = dabs(tgas0 - tgas(i)) / tgas0 + iter_tgas = iter_tgas + 1 #else - tgas(i) = tgas(i) * (gamma2 - 1._DKIND)/ - & (gamma - 1._DKIND) + tgas(i) = tgas(i) * (gamma2 - 1._DKIND)/ + & (gamma - 1._DKIND) + iter_tgas = 101 #endif + end do end if enddo endif From 0de37a139af12d1b189fefca248a95f369736170 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Sun, 27 Oct 2024 17:43:17 -0400 Subject: [PATCH 134/151] fixing a type declaration. --- src/clib/solve_rate_cool_g.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 478d1df7..be3d3730 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -4166,7 +4166,7 @@ subroutine step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & , OHIIp(in) , H2OIIp(in) , H3OIIp(in) & , O2IIp(in) , Mgp(in) , Alp(in) & , Sp(in) , Fep(in) - real*8 SiMp(in), FeMp(in), Mg2SiO4p(in) + R_PREC SiMp(in), FeMp(in), Mg2SiO4p(in) & , MgSiO3p(in), Fe3O4p(in), ACp(in) & , SiO2Dp(in), MgOp(in), FeSp(in) & , Al2O3p(in) From ecc61f2d6f765007d4ea63f3193d8522b8f8cb6f Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 09:52:06 -0500 Subject: [PATCH 135/151] reformatted some lines into a more-friendly format for transcription. --- src/clib/solve_rate_cool_g.F | 57 ++++++++++++++++++++++++------------ 1 file changed, 38 insertions(+), 19 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index be3d3730..b725fdf7 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -5782,27 +5782,46 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, C enddo nSN = 12 - SN_i( 1) = 1; SN_metal(:, 1) = metal_loc(:,j,k) - SN_i( 2) = 2; SN_metal(:, 2) = metal_C13(:,j,k) - SN_i( 3) = 3; SN_metal(:, 3) = metal_C20(:,j,k) - SN_i( 4) = 4; SN_metal(:, 4) = metal_C25(:,j,k) - SN_i( 5) = 5; SN_metal(:, 5) = metal_C30(:,j,k) - SN_i( 6) = 6; SN_metal(:, 6) = metal_F13(:,j,k) - SN_i( 7) = 7; SN_metal(:, 7) = metal_F15(:,j,k) - SN_i( 8) = 8; SN_metal(:, 8) = metal_F50(:,j,k) - SN_i( 9) = 9; SN_metal(:, 9) = metal_F80(:,j,k) - SN_i(10) =10; SN_metal(:,10) = metal_P170(:,j,k) - SN_i(11) =11; SN_metal(:,11) = metal_P200(:,j,k) - SN_i(12) =12; SN_metal(:,12) = metal_Y19(:,j,k) + SN_i( 1) = 1 + SN_metal(:, 1) = metal_loc(:,j,k) + SN_i( 2) = 2 + SN_metal(:, 2) = metal_C13(:,j,k) + SN_i( 3) = 3 + SN_metal(:, 3) = metal_C20(:,j,k) + SN_i( 4) = 4 + SN_metal(:, 4) = metal_C25(:,j,k) + SN_i( 5) = 5 + SN_metal(:, 5) = metal_C30(:,j,k) + SN_i( 6) = 6 + SN_metal(:, 6) = metal_F13(:,j,k) + SN_i( 7) = 7 + SN_metal(:, 7) = metal_F15(:,j,k) + SN_i( 8) = 8 + SN_metal(:, 8) = metal_F50(:,j,k) + SN_i( 9) = 9 + SN_metal(:, 9) = metal_F80(:,j,k) + SN_i(10) =10 + SN_metal(:,10) = metal_P170(:,j,k) + SN_i(11) =11 + SN_metal(:,11) = metal_P200(:,j,k) + SN_i(12) =12 + SN_metal(:,12) = metal_Y19(:,j,k) do i = is+1, ie+1 - Ct(i) = 0._DKIND; Cg(i) = 0._DKIND - Ot(i) = 0._DKIND; Og(i) = 0._DKIND - Mgt(i) = 0._DKIND; Mgg(i) = 0._DKIND - Alt(i) = 0._DKIND; Alg(i) = 0._DKIND - Sit(i) = 0._DKIND; Sig(i) = 0._DKIND - St(i) = 0._DKIND; Sg(i) = 0._DKIND - Fet(i) = 0._DKIND; Feg(i) = 0._DKIND + Ct(i) = 0._DKIND + Cg(i) = 0._DKIND + Ot(i) = 0._DKIND + Og(i) = 0._DKIND + Mgt(i) = 0._DKIND + Mgg(i) = 0._DKIND + Alt(i) = 0._DKIND + Alg(i) = 0._DKIND + Sit(i) = 0._DKIND + Sig(i) = 0._DKIND + St(i) = 0._DKIND + Sg(i) = 0._DKIND + Fet(i) = 0._DKIND + Feg(i) = 0._DKIND do iSN = 1, nSN iSN0 = SN_i(iSN) From db6d0dd0eb0227221c8c4403b2cc34779318f6c0 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 09:58:22 -0500 Subject: [PATCH 136/151] Removed unused argument from lookup_cool_rates0d --- src/clib/lookup_cool_rates0d.F | 4 ++-- src/clib/solve_rate_cool_g.F | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 11e1f7f9..53bd6e07 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -3,7 +3,7 @@ ! calculate rates - subroutine lookup_cool_rates0d(output, dtit, + subroutine lookup_cool_rates0d(dtit, & d, u, v, w, & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, @@ -133,7 +133,7 @@ subroutine lookup_cool_rates0d(output, dtit, ! General Arguments - integer output, nratec, nsp, + integer nratec, nsp, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, idustfield, idustrec, & igammah, ih2optical, iciecool, ih2cr, ihdcr, ithreebody, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index b725fdf7..26ddfd1f 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1471,7 +1471,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, go to 9996 endif - call lookup_cool_rates0d(itr, dtit(i), + call lookup_cool_rates0d(dtit(i), & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, @@ -1607,7 +1607,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo - call lookup_cool_rates0d(1, dtit(i), + call lookup_cool_rates0d(dtit(i), & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp1, dspdot1, nratec, & iexpand, ispecies, imetal, imcool, From a0f244cfbec870549f4d825a988d2644ffc08167 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 10:04:03 -0500 Subject: [PATCH 137/151] Define dummy_iter_arg within cool_multi_time_g The `cool1d_multi_g` subroutine expects an argument `iter`. Previously, the `cool_multi_time_g` subroutine would pass a value of 1 directly to this argument. To simplify the process of transcription, we now store the value inside of a local variable called `dummy_iter_arg` (if we didn't do this, we would need to insert logic into our transcription routine to inject a custom variable to hold the value of 1 and then pass a pointer to that value into `cool1d_multi_g`). --- src/clib/cool_multi_time_g.F | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index 5e3e0a84..a39a6fa1 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -283,6 +283,7 @@ subroutine cool_multi_time_g( & brem(in), cieco(in), & hyd01k(in), h2k01(in), vibh(in), roth(in), rotl(in), & gpldl(in), gphdl(in), hdlte(in), hdlow(in) + integer dummy_iter_arg ! Iteration mask for multi_cool @@ -351,13 +352,15 @@ subroutine cool_multi_time_g( end do ! Compute the cooling rate + dummy_iter_arg=1 call cool1d_multi_g( & d, e, u, v, w, de, HI, HII, HeI, HeII, HeIII, & in, jn, kn, nratec, & iexpand, ispecies, imetal, imcool, & idust, idustall, idustfield, idustrec, - & idim, is, ie, j, k, ih2co, ipiht, 1, igammah, + & idim, is, ie, j, k, ih2co, ipiht, + & dummy_iter_arg, igammah, & aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, & gamma, fh, From 6c7e1b9a21c8c889c00dc2355b98ff57cc4e0655 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 09:52:06 -0500 Subject: [PATCH 138/151] reformatted some lines into a more-friendly format for transcription. --- src/clib/solve_rate_cool_g.F | 57 ++++++++++++++++++++++++------------ 1 file changed, 38 insertions(+), 19 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 6bc3b49c..dee4489f 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -5773,27 +5773,46 @@ subroutine make_consistent_g(de, HI, HII, HeI, HeII, HeIII, C enddo nSN = 12 - SN_i( 1) = 1; SN_metal(:, 1) = metal_loc(:,j,k) - SN_i( 2) = 2; SN_metal(:, 2) = metal_C13(:,j,k) - SN_i( 3) = 3; SN_metal(:, 3) = metal_C20(:,j,k) - SN_i( 4) = 4; SN_metal(:, 4) = metal_C25(:,j,k) - SN_i( 5) = 5; SN_metal(:, 5) = metal_C30(:,j,k) - SN_i( 6) = 6; SN_metal(:, 6) = metal_F13(:,j,k) - SN_i( 7) = 7; SN_metal(:, 7) = metal_F15(:,j,k) - SN_i( 8) = 8; SN_metal(:, 8) = metal_F50(:,j,k) - SN_i( 9) = 9; SN_metal(:, 9) = metal_F80(:,j,k) - SN_i(10) =10; SN_metal(:,10) = metal_P170(:,j,k) - SN_i(11) =11; SN_metal(:,11) = metal_P200(:,j,k) - SN_i(12) =12; SN_metal(:,12) = metal_Y19(:,j,k) + SN_i( 1) = 1 + SN_metal(:, 1) = metal_loc(:,j,k) + SN_i( 2) = 2 + SN_metal(:, 2) = metal_C13(:,j,k) + SN_i( 3) = 3 + SN_metal(:, 3) = metal_C20(:,j,k) + SN_i( 4) = 4 + SN_metal(:, 4) = metal_C25(:,j,k) + SN_i( 5) = 5 + SN_metal(:, 5) = metal_C30(:,j,k) + SN_i( 6) = 6 + SN_metal(:, 6) = metal_F13(:,j,k) + SN_i( 7) = 7 + SN_metal(:, 7) = metal_F15(:,j,k) + SN_i( 8) = 8 + SN_metal(:, 8) = metal_F50(:,j,k) + SN_i( 9) = 9 + SN_metal(:, 9) = metal_F80(:,j,k) + SN_i(10) =10 + SN_metal(:,10) = metal_P170(:,j,k) + SN_i(11) =11 + SN_metal(:,11) = metal_P200(:,j,k) + SN_i(12) =12 + SN_metal(:,12) = metal_Y19(:,j,k) do i = is+1, ie+1 - Ct(i) = 0._DKIND; Cg(i) = 0._DKIND - Ot(i) = 0._DKIND; Og(i) = 0._DKIND - Mgt(i) = 0._DKIND; Mgg(i) = 0._DKIND - Alt(i) = 0._DKIND; Alg(i) = 0._DKIND - Sit(i) = 0._DKIND; Sig(i) = 0._DKIND - St(i) = 0._DKIND; Sg(i) = 0._DKIND - Fet(i) = 0._DKIND; Feg(i) = 0._DKIND + Ct(i) = 0._DKIND + Cg(i) = 0._DKIND + Ot(i) = 0._DKIND + Og(i) = 0._DKIND + Mgt(i) = 0._DKIND + Mgg(i) = 0._DKIND + Alt(i) = 0._DKIND + Alg(i) = 0._DKIND + Sit(i) = 0._DKIND + Sig(i) = 0._DKIND + St(i) = 0._DKIND + Sg(i) = 0._DKIND + Fet(i) = 0._DKIND + Feg(i) = 0._DKIND do iSN = 1, nSN iSN0 = SN_i(iSN) From 09f10cf48a6021dc3c0f21ad9a2df680f117dae6 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 09:58:22 -0500 Subject: [PATCH 139/151] Removed unused argument from lookup_cool_rates0d --- src/clib/lookup_cool_rates0d.F | 4 ++-- src/clib/solve_rate_cool_g.F | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 39ad19fd..f97a30f0 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -3,7 +3,7 @@ ! calculate rates - subroutine lookup_cool_rates0d(output, dtit, + subroutine lookup_cool_rates0d(dtit, & d, u, v, w, & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, @@ -133,7 +133,7 @@ subroutine lookup_cool_rates0d(output, dtit, ! General Arguments - integer output, nratec, nsp, + integer nratec, nsp, & iexpand, ih2co, ipiht, ispecies, imetal, idim, & imcool, idust, idustall, idustfield, idustrec, & igammah, ih2optical, iciecool, ih2cr, ihdcr, ithreebody, diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index dee4489f..fff8fcde 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1469,7 +1469,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, go to 9996 endif - call lookup_cool_rates0d(itr, dtit(i), + call lookup_cool_rates0d(dtit(i), & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp, dspdot, nratec, & iexpand, ispecies, imetal, imcool, @@ -1605,7 +1605,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, endif enddo - call lookup_cool_rates0d(1, dtit(i), + call lookup_cool_rates0d(dtit(i), & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), & nsp, dsp1, dspdot1, nratec, & iexpand, ispecies, imetal, imcool, From a9ac1abf056016f86af3d45967b13c46a79031c3 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 10:04:03 -0500 Subject: [PATCH 140/151] Define dummy_iter_arg within cool_multi_time_g The `cool1d_multi_g` subroutine expects an argument `iter`. Previously, the `cool_multi_time_g` subroutine would pass a value of 1 directly to this argument. To simplify the process of transcription, we now store the value inside of a local variable called `dummy_iter_arg` (if we didn't do this, we would need to insert logic into our transcription routine to inject a custom variable to hold the value of 1 and then pass a pointer to that value into `cool1d_multi_g`). --- src/clib/cool_multi_time_g.F | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index a0338579..8b3ea0cf 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -283,6 +283,7 @@ subroutine cool_multi_time_g( & brem(in), cieco(in), & hyd01k(in), h2k01(in), vibh(in), roth(in), rotl(in), & gpldl(in), gphdl(in), hdlte(in), hdlow(in) + integer dummy_iter_arg ! Iteration mask for multi_cool @@ -351,13 +352,15 @@ subroutine cool_multi_time_g( end do ! Compute the cooling rate + dummy_iter_arg=1 call cool1d_multi_g( & d, e, u, v, w, de, HI, HII, HeI, HeII, HeIII, & in, jn, kn, nratec, & iexpand, ispecies, imetal, imcool, & idust, idustall, idustfield, idustrec, - & idim, is, ie, j, k, ih2co, ipiht, 1, igammah, + & idim, is, ie, j, k, ih2co, ipiht, + & dummy_iter_arg, igammah, & aye, temstart, temend, z_solar, fgr, & utem, uxyz, uaye, urho, utim, & gamma, fh, From 2916da1f66503305326eff4219bcfa544f3ab56c Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 10:22:36 -0500 Subject: [PATCH 141/151] update readme for this special development branch --- README.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/README.md b/README.md index 3953979a..f3b347e9 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,9 @@ +> [!IMPORTANT] +> This is a special version of the [brittonsmith:gen2024](https://github.com/brittonsmith/grackle/tree/gen2024) branch (i.e. the branch of changes proposed for merging in the grackle-project/grackle#177 Pull Request). +> +> This branch includes additional changes that are needed to simplify the transcription process to C++. There are pending PRs to merge all of these changes into the gen2024 branch ([see this list of PRs](https://github.com/brittonsmith/grackle/pulls/mabruzzo)) + + # Grackle [![Users' Mailing List](https://img.shields.io/badge/Users-List-lightgrey.svg)](https://groups.google.com/forum/#!forum/grackle-cooling-users) From 234a6769a81444119337330c17b5decf4ff1af2c Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 10:31:11 -0500 Subject: [PATCH 142/151] Minor tweaks to improve transcription I made some minor tweaks to where we pass in the pointers to the i-dimension of grid_dimensions, grid_start, and grid_end. This is a purely superficial change, but will allow automated transcription to produce better code. --- src/clib/calculate_cooling_time.c | 6 +++--- src/clib/calculate_dust_temperature.c | 6 +++--- src/clib/calculate_temperature.c | 6 +++--- src/clib/solve_chemistry.c | 6 +++--- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 029fe898..4dbe9573 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -224,7 +224,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->HeII_density, my_fields->HeIII_density, cooling_time, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_chemistry->NumberOfTemperatureBins, @@ -237,10 +237,10 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->use_dust_density_field, &my_chemistry->dust_recombination_cooling, &(my_fields->grid_rank), - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_chemistry->ih2co, diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 0030a5bf..d9029346 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -135,17 +135,17 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, my_fields->HM_density, my_fields->H2I_density, my_fields->H2II_density, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_chemistry->NumberOfTemperatureBins, &my_units->comoving_coordinates, &my_chemistry->primordial_chemistry, &(my_fields->grid_rank), - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_units->a_value, diff --git a/src/clib/calculate_temperature.c b/src/clib/calculate_temperature.c index 4466db60..c684f608 100644 --- a/src/clib/calculate_temperature.c +++ b/src/clib/calculate_temperature.c @@ -189,15 +189,15 @@ int local_calculate_temperature_table(chemistry_data *my_chemistry, my_fields->internal_energy, my_fields->metal_density, temperature, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_units->comoving_coordinates, &metal_field_present, - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_units->a_value, diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 9dcb4add..e5b305f8 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -257,7 +257,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_fields->HeI_density, my_fields->HeII_density, my_fields->HeIII_density, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_chemistry->NumberOfTemperatureBins, @@ -269,10 +269,10 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->dust_chemistry, &my_chemistry->use_dust_density_field, &(my_fields->grid_rank), - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_chemistry->ih2co, From 37838a434bb044307f27bc28f25d44355f3dfbe4 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 4 Dec 2024 10:31:11 -0500 Subject: [PATCH 143/151] Minor tweaks to improve transcription I made some minor tweaks to where we pass in the pointers to the i-dimension of grid_dimensions, grid_start, and grid_end. This is a purely superficial change, but will allow automated transcription to produce better code. --- src/clib/calculate_cooling_time.c | 6 +++--- src/clib/calculate_dust_temperature.c | 6 +++--- src/clib/calculate_temperature.c | 6 +++--- src/clib/solve_chemistry.c | 6 +++--- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/clib/calculate_cooling_time.c b/src/clib/calculate_cooling_time.c index 029fe898..4dbe9573 100644 --- a/src/clib/calculate_cooling_time.c +++ b/src/clib/calculate_cooling_time.c @@ -224,7 +224,7 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, my_fields->HeII_density, my_fields->HeIII_density, cooling_time, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_chemistry->NumberOfTemperatureBins, @@ -237,10 +237,10 @@ int local_calculate_cooling_time(chemistry_data *my_chemistry, &my_chemistry->use_dust_density_field, &my_chemistry->dust_recombination_cooling, &(my_fields->grid_rank), - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_chemistry->ih2co, diff --git a/src/clib/calculate_dust_temperature.c b/src/clib/calculate_dust_temperature.c index 0030a5bf..d9029346 100644 --- a/src/clib/calculate_dust_temperature.c +++ b/src/clib/calculate_dust_temperature.c @@ -135,17 +135,17 @@ int local_calculate_dust_temperature(chemistry_data *my_chemistry, my_fields->HM_density, my_fields->H2I_density, my_fields->H2II_density, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_chemistry->NumberOfTemperatureBins, &my_units->comoving_coordinates, &my_chemistry->primordial_chemistry, &(my_fields->grid_rank), - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_units->a_value, diff --git a/src/clib/calculate_temperature.c b/src/clib/calculate_temperature.c index 4466db60..c684f608 100644 --- a/src/clib/calculate_temperature.c +++ b/src/clib/calculate_temperature.c @@ -189,15 +189,15 @@ int local_calculate_temperature_table(chemistry_data *my_chemistry, my_fields->internal_energy, my_fields->metal_density, temperature, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_units->comoving_coordinates, &metal_field_present, - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_units->a_value, diff --git a/src/clib/solve_chemistry.c b/src/clib/solve_chemistry.c index 9dcb4add..e5b305f8 100644 --- a/src/clib/solve_chemistry.c +++ b/src/clib/solve_chemistry.c @@ -257,7 +257,7 @@ int local_solve_chemistry(chemistry_data *my_chemistry, my_fields->HeI_density, my_fields->HeII_density, my_fields->HeIII_density, - my_fields->grid_dimension, + my_fields->grid_dimension+0, my_fields->grid_dimension+1, my_fields->grid_dimension+2, &my_chemistry->NumberOfTemperatureBins, @@ -269,10 +269,10 @@ int local_solve_chemistry(chemistry_data *my_chemistry, &my_chemistry->dust_chemistry, &my_chemistry->use_dust_density_field, &(my_fields->grid_rank), - my_fields->grid_start, + my_fields->grid_start+0, my_fields->grid_start+1, my_fields->grid_start+2, - my_fields->grid_end, + my_fields->grid_end+0, my_fields->grid_end+1, my_fields->grid_end+2, &my_chemistry->ih2co, From c175cdb8fc2c375caab8fee19e43854fdfe9a2f4 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Wed, 11 Dec 2024 14:56:29 -0500 Subject: [PATCH 144/151] Porting over various physical constants defined in the Fortran A lot of the physical constants in the C and Fortran layers are defined in slightly different ways. This commit seeks to make all of the Fortran constants in one form or another in a way that won't produce name-collisions with the existing constants defined in C. The biggest difference for most constants is the precision of the constant. In the future, I would like to reduce the number of variants of constants, but that will be easier after we finish the conversion. --- src/clib/grackle_macros.h | 34 +++++++++++++++++++++ src/clib/phys_constants.h | 62 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 96 insertions(+) diff --git a/src/clib/grackle_macros.h b/src/clib/grackle_macros.h index 4bce918f..4d9033ec 100644 --- a/src/clib/grackle_macros.h +++ b/src/clib/grackle_macros.h @@ -13,6 +13,9 @@ #ifndef __GRACKLE_MACROS_H_ #define __GRACKLE_MACROS_H_ + +#include "grackle_float.h" + /*********************************************************************** / / MACRO DEFINITIONS AND PARAMETERS @@ -55,6 +58,30 @@ #define PFORTRAN_NAME(NAME) FORTRAN_NAME(NAME) #endif +/* Function macro for gr_float literal */ + +/// @def GRFLOAT_C(DBL_LITERAL) +/// @brief expands to a a floating point literal having the value specified by +/// it argument and the type `gr_float`. The argument must be a literal +/// with the type `double` +/// +/// @par More details +/// This is directly analogous to the `INT32_C(ARG)` or `INTMAX_C(ARG)` macros +/// defined by the standard header, but it is designed for +/// `gr_float` than rather fixed-size integer types. In more detail: +/// - if `sizeof(gr_float) == sizeof(float)` the macro expands to the input +/// argument with the `f` suffix. +/// - otherwise, the macro expands to the input argument +/// +/// @par Concrete Example +/// The snippet, `GRFLOAT_C(1.0)` expands to either `1.0f` or `1.0`. +#ifdef GRACKLE_FLOAT_4 + #define INNER_CONCAT_(A, B) A ## B + #define GRFLOAT_C(DBL_LITERAL) ( INNER_CONCAT_(DBL_LITERAL, f) ) +#elif defined(GRACKLE_FLOAT_8) + #define GRFLOAT_C(DBL_LITERAL) ( DBL_LITERAL ) +#endif + /* HDF5 definitions */ #define HDF5_FILE_I4 H5T_STD_I32BE @@ -112,6 +139,13 @@ #define huge 1.0e20 #endif +// the following 4 are explicitly defined to always match the values used by +// the fortran layer (in the future, maybe we can consolidate?) +#define tiny_fortran_val GRFLOAT_C(1.0e-20) +#define huge_fortran_val GRFLOAT_C(1.0e20) +#define tiny8 1.0e-40 +#define huge8 1.0e40 + /* Macro definitions (things C should have) */ #define max(A,B) ((A) > (B) ? (A) : (B)) diff --git a/src/clib/phys_constants.h b/src/clib/phys_constants.h index 98d111c8..bcd916aa 100644 --- a/src/clib/phys_constants.h +++ b/src/clib/phys_constants.h @@ -22,8 +22,21 @@ / / Note: CGS units / +/ Historically, all constants in this file always expanded to floating point +/ values of type `double`. +/ - In constrast, the "phys_const.def" fortran header always defined +/ macro-constants that expand to floating-point values of type `gr_float`. +/ - To aide with transcribing code from Fortran to C/C++ we have +/ defined versions of most constants in this file that expand to constant +/ of type `gr_float`. These constants have the `_grflt` suffix. +/ - In the future, it would be nice to do away with the alternative versions +/ of these constants +/ *********************************************************************/ +#include "grackle_float.h" +#include "grackle_macros.h" // GRFLOAT_C + /* Physics constants */ /************************************************/ @@ -31,19 +44,28 @@ /* Boltzmann's constant [cm2gs-2K-1] or [ergK-1] */ #define kboltz 1.3806504e-16 +#define kboltz_grflt GRFLOAT_C(kboltz) /* Mass of hydrogen [g] */ #define mh 1.67262171e-24 +#define mh_grflt GRFLOAT_C(mh) /* Mass of an electron [g] */ #define me 9.10938215e-28 +#define me_grflt GRFLOAT_C(me) /* Pi */ #define pi 3.14159265358979323846 +// the following matches the value of `pi_val` from "phys_consts.def" +#ifdef GRACKLE_FLOAT_4 + #define pi_fortran_val 3.14159265f +#else + #define pi_fortran_val 3.141592653589793 +#endif /************************************************/ @@ -54,19 +76,59 @@ /* Speed of light [cms-1] */ #define clight 2.99792458e10 +#define clight_grflt GRFLOAT_C(clight) /* Gravitational constant [cm3g-1s-2]*/ #define GravConst 6.67428e-8 +#define GravConst_grflt GRFLOAT_C(GravConst) /* Solar mass [g] */ #define SolarMass 1.9891e33 +#define SolarMass_grflt GRFLOAT_C(SolarMass) /* Megaparsec [cm] */ #define Mpc 3.0857e24 +#define Mpc_grflt GRFLOAT_C(Mpc) + #define kpc 3.0857e21 +#define kpc_grflt GRFLOAT_C(kpc) + #define pc 3.0857e18 +#define pc_grflt GRFLOAT_C(pc) + +/************************************************/ + +/* Miscellaneous values adopted from phys_const.def */ + +/************************************************/ + +#define hplanck_grflt GRFLOAT_C(6.6260693e-27) +#define ev2erg_grflt GRFLOAT_C(1.60217653e-12) +#define sigma_sb_grflt GRFLOAT_C(5.670373e-5) + +/************************************************/ + +/* dust constants (taken from dust_const.def) */ + +/************************************************/ + +/* (we may want to relocate these to a different file in the future) */ + +#define sSiM 2.34118e0 +#define sFeM 7.95995e0 +#define sMg2SiO4 3.22133e0 +#define sMgSiO3 3.20185e0 +#define sFe3O4 5.25096e0 +#define sAC 2.27949e0 +#define sSiO2D 2.66235e0 +#define sMgO 3.58157e0 +#define sFeS 4.87265e0 +#define sAl2O3 4.01610e0 +#define sreforg 1.5e0 +#define svolorg 1.0e0 +#define sH2Oice 0.92e0 #endif From 4a71873c9e6c0b9f0262bc63e96930aa4dbadb16 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Fri, 13 Dec 2024 10:17:55 -0500 Subject: [PATCH 145/151] Initial attempt at extracting newtonraphson Tests seem to be passed! --- src/clib/CMakeLists.txt | 1 + src/clib/Make.config.objects | 3 +- src/clib/solve_rate_cool_g.F | 763 +++----------------- src/clib/step_rate_newton_raphson.F | 1008 +++++++++++++++++++++++++++ 4 files changed, 1110 insertions(+), 665 deletions(-) create mode 100644 src/clib/step_rate_newton_raphson.F diff --git a/src/clib/CMakeLists.txt b/src/clib/CMakeLists.txt index b736bdfc..75c9e04c 100644 --- a/src/clib/CMakeLists.txt +++ b/src/clib/CMakeLists.txt @@ -115,6 +115,7 @@ add_library(Grackle_Grackle cool_multi_time_g.F interpolators_g.F solve_rate_cool_g.F + step_rate_newton_raphson.F calc_grain_size_increment_1d.F gaussj_g.F lookup_cool_rates0d.F diff --git a/src/clib/Make.config.objects b/src/clib/Make.config.objects index 3f08f1cf..78bb7eb6 100644 --- a/src/clib/Make.config.objects +++ b/src/clib/Make.config.objects @@ -45,4 +45,5 @@ OBJS_CONFIG_LIB = \ calc_grain_size_increment_1d.lo \ rate_functions.lo \ gaussj_g.lo \ - utils.lo + utils.lo \ + step_rate_newton_raphson.lo diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 26ddfd1f..a9770e99 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -1196,7 +1196,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, if (ispecies .gt. 0) then ! Solve rate equations with one linearly implicit Gauss-Seidel -! sweep of a backward Euler method --- +! sweep of a backward Euler method (for all cells specified by +! itmask) call step_rate_g(de, HI, HII, HeI, HeII, HeIII, d, & HM, H2I, H2II, DI, DII, HDI, dtit, @@ -1255,670 +1256,104 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , idissZ, kdissCO, kdissOH, kdissH2O & ) -! Note 10/18/2024: the code from here to the comment "end Newton-Raphson scheme" -! should be put into its own function. -! Start Newton-Raphson scheme - do i = is+1, ie+1 - if (itmask_nr(i) .ne. MASK_FALSE) then - -! If density and temperature are low, update gas energy explicitly - - if (icool .eq. 1) then - if (imp_eng(i) .eq. 0) then - e(i,j,k) = e(i,j,k) + - & real(edot(i)/d(i,j,k)*dtit(i), RKIND) - endif - endif - -! initialize arrays - if (ispecies .gt. 0) nsp = 6 - if (ispecies .gt. 1) nsp = nsp + 3 - if (ispecies .gt. 2) nsp = nsp + 3 - if (ispecies .gt. 3) nsp = nsp + 3 - if (itmask_metal(i) .ne. MASK_FALSE) then - if (imchem .eq. 1) then - nsp = nsp + 19 - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) nsp = nsp + 1 - if (idspecies .gt. 1) nsp = nsp + 3 - endif - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) nsp = nsp + 2 - if (idspecies .gt. 1) nsp = nsp + 8 - if (idspecies .gt. 2) nsp = nsp + 3 - endif - endif - nsp = nsp + imp_eng(i) - allocate(idsp(nsp)) - allocate(mtrx(nsp,nsp)) - allocate(vec(nsp)) - - if ( ispecies .gt. 0 ) then - dsp( 1) = de(i,j,k) - dsp( 2) = HI(i,j,k) - dsp( 3) = HII(i,j,k) - dsp( 4) = HeI(i,j,k) - dsp( 5) = HeII(i,j,k) - dsp( 6) = HeIII(i,j,k) - endif - if ( ispecies .gt. 1 ) then - dsp( 7) = HM(i,j,k) - dsp( 8) = H2I(i,j,k) - dsp( 9) = H2II(i,j,k) - endif - if ( ispecies .gt. 2 ) then - dsp(10) = DI(i,j,k) - dsp(11) = DII(i,j,k) - dsp(12) = HDI(i,j,k) - endif - if ( ispecies .gt. 3 ) then - dsp(13) = DM(i,j,k) - dsp(14) = HDII(i,j,k) - dsp(15) = HeHII(i,j,k) - endif - if ( itmask_metal(i) .ne. MASK_FALSE ) then - if ( imchem .eq. 1 ) then - dsp(16) = CI(i,j,k) - dsp(17) = CII(i,j,k) - dsp(18) = CO(i,j,k) - dsp(19) = CO2(i,j,k) - dsp(20) = OI(i,j,k) - dsp(21) = OH(i,j,k) - dsp(22) = H2O(i,j,k) - dsp(23) = O2(i,j,k) - dsp(24) = SiI(i,j,k) - dsp(25) = SiOI(i,j,k) - dsp(26) = SiO2I(i,j,k) - dsp(27) = CH(i,j,k) - dsp(28) = CH2(i,j,k) - dsp(29) = COII(i,j,k) - dsp(30) = OII(i,j,k) - dsp(31) = OHII(i,j,k) - dsp(32) = H2OII(i,j,k) - dsp(33) = H3OII(i,j,k) - dsp(34) = O2II(i,j,k) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - dsp(35) = Mg(i,j,k) - endif - if (idspecies .gt. 1) then - dsp(36) = Al(i,j,k) - dsp(37) = S(i,j,k) - dsp(38) = Fe(i,j,k) - endif - endif - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - dsp(39) = MgSiO3(i,j,k) - dsp(40) = AC(i,j,k) - endif - if (idspecies .gt. 1) then - dsp(41) = SiM(i,j,k) - dsp(42) = FeM(i,j,k) - dsp(43) = Mg2SiO4(i,j,k) - dsp(44) = Fe3O4(i,j,k) - dsp(45) = SiO2D(i,j,k) - dsp(46) = MgO(i,j,k) - dsp(47) = FeS(i,j,k) - dsp(48) = Al2O3(i,j,k) - endif - if (idspecies .gt. 2) then - dsp(49) = reforg(i,j,k) - dsp(50) = volorg(i,j,k) - dsp(51) = H2Oice(i,j,k) - endif - endif - endif ! if ( itmask_metal(i) ) - dsp(i_eng) = e(i,j,k) - - id = 0 - if (ispecies .gt. 0) then - do isp = 1, 6 - id = id + 1 - idsp(id) = isp - enddo - endif - if (ispecies .gt. 1) then - do isp = 7, 9 - id = id + 1 - idsp(id) = isp - enddo - endif - if (ispecies .gt. 2) then - do isp = 10, 12 - id = id + 1 - idsp(id) = isp - enddo - endif - if (ispecies .gt. 3) then - do isp = 13, 15 - id = id + 1 - idsp(id) = isp - enddo - endif - if (itmask_metal(i) .ne. MASK_FALSE) then - if (imchem .eq. 1) then - do isp = 16, 34 - id = id + 1 - idsp(id) = isp - enddo - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - do isp = 35, 35 - id = id + 1 - idsp(id) = isp - enddo - endif - if (idspecies .gt. 1) then - do isp = 36, 38 - id = id + 1 - idsp(id) = isp - enddo - endif - endif - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then - if (idspecies .gt. 0) then - do isp = 39, 40 - id = id + 1 - idsp(id) = isp - enddo - endif - if (idspecies .gt. 1) then - do isp = 41, 48 - id = id + 1 - idsp(id) = isp - enddo - endif - if (idspecies .gt. 2) then - do isp = 49, 51 - id = id + 1 - idsp(id) = isp - enddo - endif - endif - endif - if ( imp_eng(i) .eq.1 ) then - id = id + 1 - idsp(id) = i_eng - endif - -! Save arrays at ttot(i) - - dsp0 = dsp - ddsp = 0.d0 - -! Search for the timestep for which chemistry converges - - ierror=1 - itr_time=0 - do while ((ierror.eq.1)) - -! If not converge, restore arrays at ttot(i) - - dsp = dsp0 - ddsp = 0.d0 - -! Iteration to solve ODEs - - err_max=1.d2 - itr=0 - do while (err_max.gt.1.d-8) - if(itr.ge.20) then - ierror = 1 - go to 9996 - endif - - call lookup_cool_rates0d(dtit(i), - & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), - & nsp, dsp, dspdot, nratec, - & iexpand, ispecies, imetal, imcool, - & idust, idustall, idustfield, idustrec, - & ih2co, ipiht, iter, igammah, - & aye, temstart, temend, z_solar, fgr, - & utem, uxyz, uaye, urho, utim, - & gamma, fh, - & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, - & ciHeISa, ciHeIIa, reHIIa, reHeII1a, - & reHeII2a, reHeIIIa, brema, compa, gammaha, - & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, - & piHI, piHeI, piHeII, comp1, comp2, - & metal(i,j,k), dust(i,j,k), - & hyd01ka, h2k01a, vibha, rotha, rotla, - & hyd01k(i), h2k01(i), vibh(i), roth(i), rotl(i), - & gpldla, gphdla, gpldl(i), gphdl(i), - & hdltea, hdlowa, hdlte(i), hdlow(i), - & gaHIa, gaH2a, gaHea, - & gaHpa, gaela, - & h2ltea, gasgra, - & ceHI(i), ceHeI(i), ceHeII(i), ciHI(i), ciHeI(i), - & ciHeIS(i), ciHeII(i), - & reHII(i), reHeII1(i), reHeII2(i), reHeIII(i), brem(i), - & indixe(i), t1(i), t2(i), logtem(i), tdef(i), edot(i), - & tgas(i), tgasold(i), mmw(i), p2d(i), tdust(i), metallicity(i), - & dust2gas(i), rhoH(i), mynh(i), myde(i), - & gammaha_eff(i), gasgr_tdust(i), regr(i), - & iradshield, avgsighi, avgsighei, avgsigheii, - & iradtrans, irt_honly, - & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco(i), - & icmbTfloor, iClHeat, clEleFra, - & priGridRank, priGridDim, - & priPar1, priPar2, priPar3, priPar4, priPar5, - & priDataSize, priCooling, priHeating, priMMW, - & metGridRank, metGridDim, - & metPar1, metPar2, metPar3, metPar4, metPar5, - & metDataSize, metCooling, metHeating, clnew, - & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), - & iTfloor, Tfloor_scalar, Tfloor(i,j,k), - & iisrffield, isrf_habing, - & ithreebody, anydust, iH2shield, - & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, - & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, - & k17a, k18a, k19a, k22a, - & k24, k25, k26, k27, k28, k29, k30, k31, - & k50a, k51a, k52a, k53a, k54a, k55a, k56a, - & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, - & ncrna, ncrd1a, ncrd2a, - & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), - & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), - & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i), - & itmask_metal(i) - & , imchem, igrgr, ipcont, tmcool - & , k125a, k129a, k130a, k131a, k132a - & , k133a, k134a, k135a, k136a, k137a - & , k148a, k149a, k150a, k151a, k152a - & , k153a - & , kz15a, kz16a, kz17a, kz18a, kz19a - & , kz20a, kz21a, kz22a, kz23a, kz24a - & , kz25a, kz26a, kz27a, kz28a, kz29a - & , kz30a, kz31a, kz32a, kz33a, kz34a - & , kz35a, kz36a, kz37a, kz38a, kz39a - & , kz40a, kz41a, kz42a, kz43a, kz44a - & , kz45a, kz46a, kz47a, kz48a, kz49a - & , kz50a, kz51a, kz52a, kz53a, kz54a - & , cieY06a - & , LH2_N, LH2_Size - & , LH2_D, LH2_T, LH2_H - & , LH2_dD, LH2_dT, LH2_dH, LH2_L - & , LHD_N, LHD_Size - & , LHD_D, LHD_T, LHD_H - & , LHD_dD, LHD_dT, LHD_dH, LHD_L - & , LCI_N, LCI_Size - & , LCI_D, LCI_T, LCI_H - & , LCI_dD, LCI_dT, LCI_dH, LCI_L - & , LCII_N, LCII_Size - & , LCII_D, LCII_T, LCII_H - & , LCII_dD, LCII_dT, LCII_dH, LCII_L - & , LOI_N, LOI_Size - & , LOI_D, LOI_T, LOI_H - & , LOI_dD, LOI_dT, LOI_dH, LOI_L - & , LCO_N, LCO_Size - & , LCO_D, LCO_T, LCO_H - & , LCO_dD, LCO_dT, LCO_dH, LCO_L - & , LOH_N, LOH_Size - & , LOH_D, LOH_T, LOH_H - & , LOH_dD, LOH_dT, LOH_dH, LOH_L - & , LH2O_N, LH2O_Size - & , LH2O_D, LH2O_T, LH2O_H - & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L - & , alphap_N, alphap_Size - & , alphap_D, alphap_T, alphap_dD, alphap_dT - & , alphap_Data - & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) - & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) - & , metal_F15(i,j,k), metal_F50(i,j,k), metal_F80(i,j,k) - & , metal_P170(i,j,k), metal_P200(i,j,k), metal_Y19(i,j,k) - & , SN0_N - & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 - & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO - & , SN0_fFeS, SN0_fAl2O3 - & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice - & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 - & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO - & , SN0_r0FeS, SN0_r0Al2O3 - & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice - & , gr_N, gr_Size, gr_dT, gr_Td - & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 - & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO - & , SN0_kpFeS, SN0_kpAl2O3 - & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice - & , h2dustSa, h2dustCa, grogra - & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) - & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) - & , treforg(i), tvolorg(i), tH2Oice(i) - & , gasgr2a, gamma_isrf2a - & , imp_eng(i) - & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) - & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) - & , iuseH2shield - & ) - - do jsp = 1, nsp - dspj = eps * dsp(idsp(jsp)) - do isp = 1, nsp - if(isp .eq. jsp) then - dsp1(idsp(isp)) = dsp(idsp(isp)) + dspj - else - dsp1(idsp(isp)) = dsp(idsp(isp)) - endif - enddo - - call lookup_cool_rates0d(dtit(i), - & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), - & nsp, dsp1, dspdot1, nratec, - & iexpand, ispecies, imetal, imcool, - & idust, idustall, idustfield, idustrec, - & ih2co, ipiht, iter, igammah, - & aye, temstart, temend, z_solar, fgr, - & utem, uxyz, uaye, urho, utim, - & gamma, fh, - & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, - & ciHeISa, ciHeIIa, reHIIa, reHeII1a, - & reHeII2a, reHeIIIa, brema, compa, gammaha, - & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, - & piHI, piHeI, piHeII, comp1, comp2, - & metal(i,j,k), dust(i,j,k), - & hyd01ka, h2k01a, vibha, rotha, rotla, - & hyd01k(i), h2k01(i), vibh(i), roth(i), rotl(i), - & gpldla, gphdla, gpldl(i), gphdl(i), - & hdltea, hdlowa, hdlte(i), hdlow(i), - & gaHIa, gaH2a, gaHea, - & gaHpa, gaela, - & h2ltea, gasgra, - & ceHI(i), ceHeI(i), ceHeII(i), ciHI(i), ciHeI(i), - & ciHeIS(i), ciHeII(i), - & reHII(i), reHeII1(i), reHeII2(i), reHeIII(i), brem(i), - & indixe(i), t1(i), t2(i), logtem(i), tdef(i), edot(i), - & tgas(i), tgasold(i), mmw(i), p2d(i), tdust(i), metallicity(i), - & dust2gas(i), rhoH(i), mynh(i), myde(i), - & gammaha_eff(i), gasgr_tdust(i), regr(i), - & iradshield, avgsighi, avgsighei, avgsigheii, - & iradtrans, irt_honly, - & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco(i), - & icmbTfloor, iClHeat, clEleFra, - & priGridRank, priGridDim, - & priPar1, priPar2, priPar3, priPar4, priPar5, - & priDataSize, priCooling, priHeating, priMMW, - & metGridRank, metGridDim, - & metPar1, metPar2, metPar3, metPar4, metPar5, - & metDataSize, metCooling, metHeating, clnew, - & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), - & iTfloor, Tfloor_scalar, Tfloor(i,j,k), - & iisrffield, isrf_habing, - & ithreebody, anydust, iH2shield, - & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, - & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, - & k17a, k18a, k19a, k22a, - & k24, k25, k26, k27, k28, k29, k30, k31, - & k50a, k51a, k52a, k53a, k54a, k55a, k56a, - & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, - & ncrna, ncrd1a, ncrd2a, - & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), - & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, - & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), - & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i), - & itmask_metal(i) - & , imchem, igrgr, ipcont, tmcool - & , k125a, k129a, k130a, k131a, k132a - & , k133a, k134a, k135a, k136a, k137a - & , k148a, k149a, k150a, k151a, k152a - & , k153a - & , kz15a, kz16a, kz17a, kz18a, kz19a - & , kz20a, kz21a, kz22a, kz23a, kz24a - & , kz25a, kz26a, kz27a, kz28a, kz29a - & , kz30a, kz31a, kz32a, kz33a, kz34a - & , kz35a, kz36a, kz37a, kz38a, kz39a - & , kz40a, kz41a, kz42a, kz43a, kz44a - & , kz45a, kz46a, kz47a, kz48a, kz49a - & , kz50a, kz51a, kz52a, kz53a, kz54a - & , cieY06a - & , LH2_N, LH2_Size - & , LH2_D, LH2_T, LH2_H - & , LH2_dD, LH2_dT, LH2_dH, LH2_L - & , LHD_N, LHD_Size - & , LHD_D, LHD_T, LHD_H - & , LHD_dD, LHD_dT, LHD_dH, LHD_L - & , LCI_N, LCI_Size - & , LCI_D, LCI_T, LCI_H - & , LCI_dD, LCI_dT, LCI_dH, LCI_L - & , LCII_N, LCII_Size - & , LCII_D, LCII_T, LCII_H - & , LCII_dD, LCII_dT, LCII_dH, LCII_L - & , LOI_N, LOI_Size - & , LOI_D, LOI_T, LOI_H - & , LOI_dD, LOI_dT, LOI_dH, LOI_L - & , LCO_N, LCO_Size - & , LCO_D, LCO_T, LCO_H - & , LCO_dD, LCO_dT, LCO_dH, LCO_L - & , LOH_N, LOH_Size - & , LOH_D, LOH_T, LOH_H - & , LOH_dD, LOH_dT, LOH_dH, LOH_L - & , LH2O_N, LH2O_Size - & , LH2O_D, LH2O_T, LH2O_H - & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L - & , alphap_N, alphap_Size - & , alphap_D, alphap_T, alphap_dD, alphap_dT - & , alphap_Data - & , immulti, imabund, idspecies, itdmulti, idsub - & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) - & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) - & , metal_F15(i,j,k), metal_F50(i,j,k), metal_F80(i,j,k) - & , metal_P170(i,j,k), metal_P200(i,j,k), metal_Y19(i,j,k) - & , SN0_N - & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 - & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO - & , SN0_fFeS, SN0_fAl2O3 - & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice - & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 - & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO - & , SN0_r0FeS, SN0_r0Al2O3 - & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice - & , gr_N, gr_Size, gr_dT, gr_Td - & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 - & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO - & , SN0_kpFeS, SN0_kpAl2O3 - & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice - & , h2dustSa, h2dustCa, grogra - & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) - & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) - & , treforg(i), tvolorg(i), tH2Oice(i) - & , gasgr2a, gamma_isrf2a - & , imp_eng(i) - & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) - & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) - & , iuseH2shield - & ) - - do isp = 1, nsp - if ( (dsp(idsp(isp)).eq.0.d0) - & .and. (dspdot1(idsp(isp)) - & .eq. dspdot(idsp(isp))) ) then - der(idsp(isp),idsp(jsp)) = 0.d0 - else - der(idsp(isp),idsp(jsp)) = - & (dspdot1(idsp(isp)) - & - dspdot(idsp(isp))) / dspj - endif - enddo - - enddo ! jsp - - do isp = 1, nsp - do jsp = 1, nsp - if(isp .eq. jsp) then - mtrx(isp,jsp) = 1.d0 - dtit(i) - & * der(idsp(isp),idsp(jsp)) - else - mtrx(isp,jsp) = - dtit(i) - & * der(idsp(isp),idsp(jsp)) - endif - enddo - enddo - - do isp = 1, nsp - vec(isp) = dspdot(idsp(isp)) * dtit(i) - & - ddsp(idsp(isp)) - enddo - -! to get more accuracy - do isp = 1, nsp - vec(isp) = vec(isp)/d(i,j,k) - enddo - - call gaussj_g(nsp, mtrx, vec, ierror) - if(ierror .eq. 1) then - go to 9998 - endif - -! multiply with density again - do isp = 1, nsp - vec(isp) = vec(isp)*d(i,j,k) - enddo - - do isp = 1, nsp - ddsp(idsp(isp)) = ddsp(idsp(isp)) + vec(isp) - dsp(idsp(isp)) = dsp(idsp(isp)) + vec(isp) - enddo - - if (imp_eng(i) .eq. 1) then - if( (ispecies .gt. 0) .and. (icool .eq. 1) ) then - do isp = 1, nsp - if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) - & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then - ierror = 1 - go to 9997 - endif - enddo - endif - endif - - err_max = 0.d0 - do isp = 1, nsp - if(dsp(idsp(isp)) .gt. tiny8) then - err = dabs(vec(isp) / dsp(idsp(isp))) - else - err = 0.d0 - endif - if(err .gt. err_max) then - err_max = err - endif - enddo - - itr=itr+1 - enddo - -9998 continue -9997 continue -9996 continue - - -! Check if the fractions are valid after an iteration - - if( (ispecies .gt. 0) .and. (icool .eq. 1) ) then - do isp = 1, nsp - if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) - & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then - ierror = 1 - endif - enddo - endif - if(ierror .eq. 1) then - dtit(i) = 0.5d0*dtit(i) - endif - - itr_time=itr_time+1 - enddo - - if ( ispecies .gt. 0 ) then - de(i,j,k) = dsp( 1) - HI(i,j,k) = dsp( 2) - HII(i,j,k) = dsp( 3) - HeI(i,j,k) = dsp( 4) - HeII(i,j,k) = dsp( 5) - HeIII(i,j,k) = dsp( 6) - endif - if ( ispecies .gt. 1 ) then - HM(i,j,k) = dsp( 7) - H2I(i,j,k) = dsp( 8) - H2II(i,j,k) = dsp( 9) - endif - if ( ispecies .gt. 2 ) then - DI(i,j,k) = dsp(10) - DII(i,j,k) = dsp(11) - HDI(i,j,k) = dsp(12) - endif - if ( ispecies .gt. 3 ) then - DM(i,j,k) = dsp(13) - HDII(i,j,k) = dsp(14) - HeHII(i,j,k) = dsp(15) - endif - if ( itmask_metal(i) .ne. MASK_FALSE ) then - if ( imchem .eq. 1 ) then - CI(i,j,k) = dsp(16) - CII(i,j,k) = dsp(17) - CO(i,j,k) = dsp(18) - CO2(i,j,k) = dsp(19) - OI(i,j,k) = dsp(20) - OH(i,j,k) = dsp(21) - H2O(i,j,k) = dsp(22) - O2(i,j,k) = dsp(23) - SiI(i,j,k) = dsp(24) - SiOI(i,j,k) = dsp(25) - SiO2I(i,j,k) = dsp(26) - CH(i,j,k) = dsp(27) - CH2(i,j,k) = dsp(28) - COII(i,j,k) = dsp(29) - OII(i,j,k) = dsp(30) - OHII(i,j,k) = dsp(31) - H2OII(i,j,k) = dsp(32) - H3OII(i,j,k) = dsp(33) - O2II(i,j,k) = dsp(34) - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - Mg(i,j,k) = dsp(35) - endif - if (idspecies .gt. 1) then - Al(i,j,k) = dsp(36) - S(i,j,k) = dsp(37) - Fe(i,j,k) = dsp(38) - endif - endif - endif - if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then - if (idspecies .gt. 0) then - MgSiO3(i,j,k) = dsp(39) - AC(i,j,k) = dsp(40) - endif - if (idspecies .gt. 1) then - SiM(i,j,k) = dsp(41) - FeM(i,j,k) = dsp(42) - Mg2SiO4(i,j,k) = dsp(43) - Fe3O4(i,j,k) = dsp(44) - SiO2D(i,j,k) = dsp(45) - MgO(i,j,k) = dsp(46) - FeS(i,j,k) = dsp(47) - Al2O3(i,j,k) = dsp(48) - endif - if (idspecies .gt. 2) then - reforg(i,j,k) = dsp(49) - volorg(i,j,k) = dsp(50) - H2Oice(i,j,k) = dsp(51) - endif - endif - endif - e(i,j,k) = dsp(i_eng) - - deallocate(idsp) - deallocate(vec) - deallocate(mtrx) - - endif - enddo ! end Newton-Raphson scheme +! Solve rate equations with one linearly implicit Gauss-Seidel +! sweep of a backward Euler method (for all cells specified by +! itmask_nr) + + call step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, + & HII, HeI, HeII, HeIII, in, jn, kn, nratec, + & iexpand, ispecies, imetal, imcool, idust, + & idustall, idustfield, is, ie, ih2co, ipiht, + & idustrec, igammah, aye, temstart, temend, utem, + & uxyz, uaye, urho, utim, gamma, fh, z_solar, fgr, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, + & k10a, k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, k24, k25, k26, k27, k28, + & k29, k30, k31, k50a, k51a, k52a, k53a, k54a, + & k55a, k56a, k57a, k58a, ndratec, dtemstart, + & dtemend, h2dusta, ncrna, ncrd1a, ncrd2a, ceHIa, + & ceHeIa, ceHeIIa, ciHIa, ciHeIa, ciHeISa, ciHeIIa, + & reHIIa, reHeII1a, reHeII2a, reHeIIIa, brema, + & compa, gammaha, isrf, regra, gamma_isrfa, + & comp_xraya, comp_temp, piHI, piHeI, piHeII, HM, + & H2I, H2II, DI, DII, HDI, metal, dust, hyd01ka, + & h2k01a, vibha, rotha, rotla, gpldla, gphdla, + & hdltea, hdlowa, gaHIa, gaH2a, gaHea, gaHpa, + & gaela, h2ltea, gasgra, iH2shield, iradshield, + & avgsighi, avgsighei, avgsigheii, iradtrans, + & irt_honly, kphHI, kphHeI, kphHeII, kdissH2I, + & photogamma, xH2shield, ih2optical, iciecool, + & ithreebody, ih2cr, ihdcr, ciecoa, icmbTfloor, + & iClHeat, clEleFra, priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, metPar1, metPar2, + & metPar3, metPar4, metPar5, metDataSize, + & metCooling, metHeating, clnew, iVheat, iMheat, + & Vheat, Mheat, iTfloor, Tfloor_scalar, Tfloor, + & imchem, igrgr, ipcont, tmcool, DM, HDII, HeHII, + & CI, CII, CO, CO2, OI, OH, H2O, O2, SiI, SiOI, + & SiO2I, CH, CH2, COII, OII, OHII, H2OII, H3OII, + & O2II, Mg, Al, S, Fe, SiM, FeM, Mg2SiO4, MgSiO3, + & Fe3O4, AC, SiO2D, MgO, FeS, Al2O3, reforg, + & volorg, H2Oice, k125a, k129a, k130a, k131a, + & k132a, k133a, k134a, k135a, k136a, k137a, k148a, + & k149a, k150a, k151a, k152a, k153a, kz15a, kz16a, + & kz17a, kz18a, kz19a, kz20a, kz21a, kz22a, kz23a, + & kz24a, kz25a, kz26a, kz27a, kz28a, kz29a, kz30a, + & kz31a, kz32a, kz33a, kz34a, kz35a, kz36a, kz37a, + & kz38a, kz39a, kz40a, kz41a, kz42a, kz43a, kz44a, + & kz45a, kz46a, kz47a, kz48a, kz49a, kz50a, kz51a, + & kz52a, kz53a, kz54a, cieY06a, LH2_N, LH2_Size, + & LH2_D, LH2_T, LH2_H, LH2_dD, LH2_dT, LH2_dH, + & LH2_L, LHD_N, LHD_Size, LHD_D, LHD_T, LHD_H, + & LHD_dD, LHD_dT, LHD_dH, LHD_L, LCI_N, LCI_Size, + & LCI_D, LCI_T, LCI_H, LCI_dD, LCI_dT, LCI_dH, + & LCI_L, LCII_N, LCII_Size, LCII_D, LCII_T, LCII_H, + & LCII_dD, LCII_dT, LCII_dH, LCII_L, LOI_N, + & LOI_Size, LOI_D, LOI_T, LOI_H, LOI_dD, LOI_dT, + & LOI_dH, LOI_L, LCO_N, LCO_Size, LCO_D, LCO_T, + & LCO_H, LCO_dD, LCO_dT, LCO_dH, LCO_L, LOH_N, + & LOH_Size, LOH_D, LOH_T, LOH_H, LOH_dD, LOH_dT, + & LOH_dH, LOH_L, LH2O_N, LH2O_Size, LH2O_D, LH2O_T, + & LH2O_H, LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L, + & alphap_N, alphap_Size, alphap_D, alphap_T, + & alphap_dD, alphap_dT, alphap_Data, immulti, + & imabund, idspecies, itdmulti, idsub, metal_loc, + & metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19, SN0_N, + & SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3, + & SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO, + & SN0_fFeS, SN0_fAl2O3, SN0_freforg, SN0_fvolorg, + & SN0_fH2Oice, SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, + & SN0_r0MgSiO3, SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, + & SN0_r0MgO, SN0_r0FeS, SN0_r0Al2O3, SN0_r0reforg, + & SN0_r0volorg, SN0_r0H2Oice, gr_N, gr_Size, gr_dT, + & gr_Td, SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, + & SN0_kpMgSiO3, SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, + & SN0_kpMgO, SN0_kpFeS, SN0_kpAl2O3, SN0_kpreforg, + & SN0_kpvolorg, SN0_kpH2Oice, h2dustSa, h2dustCa, + & gasgr2a, gamma_isrf2a, grogra, idissHDI, + & kdissHDI, iionZ, kphCI, kphOI, idissZ, kdissCO, + & kdissOH, kdissH2O, iuseH2shield, iisrffield, + & isrf_habing, ierror, j, k, iter, dom, comp1, + & comp2, coolunit, tbase1, xbase1, chunit, dx_cgs, + & c_ljeans, indixe, t1, t2, logtem, tdef, dtit, + & p2d, tgas, tgasold, tdust, metallicity, dust2gas, + & rhoH, mmw, mynh, myde, gammaha_eff, gasgr_tdust, + & regr, h2dust, ncrn, ncrd1, ncrd2, tSiM, tFeM, + & tMg2SiO4, tMgSiO3, tFe3O4, tAC, tSiO2D, tMgO, + & tFeS, tAl2O3, treforg, tvolorg, tH2Oice, ceHI, + & ceHeI, ceHeII, ciHI, ciHeI, ciHeIS, ciHeII, + & reHII, reHeII1, reHeII2, reHeIII, brem, edot, + & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, + & hdlte, hdlow, cieco, anydust, itmask_nr, + & itmask_metal, itr, imp_eng, itr_time, nsp, isp, + & jsp, id, dspj, err, err_max, dsp, dsp0, dsp1, + & dspdot, dspdot1, ddsp, der + & ) endif ! if (ispecies .gt. 0) then diff --git a/src/clib/step_rate_newton_raphson.F b/src/clib/step_rate_newton_raphson.F new file mode 100644 index 00000000..a707fba7 --- /dev/null +++ b/src/clib/step_rate_newton_raphson.F @@ -0,0 +1,1008 @@ + subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, + & HII, HeI, HeII, HeIII, in, jn, kn, nratec, + & iexpand, ispecies, imetal, imcool, idust, + & idustall, idustfield, is, ie, ih2co, ipiht, + & idustrec, igammah, aye, temstart, temend, utem, + & uxyz, uaye, urho, utim, gamma, fh, z_solar, fgr, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, + & k10a, k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, k24, k25, k26, k27, k28, + & k29, k30, k31, k50a, k51a, k52a, k53a, k54a, + & k55a, k56a, k57a, k58a, ndratec, dtemstart, + & dtemend, h2dusta, ncrna, ncrd1a, ncrd2a, ceHIa, + & ceHeIa, ceHeIIa, ciHIa, ciHeIa, ciHeISa, ciHeIIa, + & reHIIa, reHeII1a, reHeII2a, reHeIIIa, brema, + & compa, gammaha, isrf, regra, gamma_isrfa, + & comp_xraya, comp_temp, piHI, piHeI, piHeII, HM, + & H2I, H2II, DI, DII, HDI, metal, dust, hyd01ka, + & h2k01a, vibha, rotha, rotla, gpldla, gphdla, + & hdltea, hdlowa, gaHIa, gaH2a, gaHea, gaHpa, + & gaela, h2ltea, gasgra, iH2shield, iradshield, + & avgsighi, avgsighei, avgsigheii, iradtrans, + & irt_honly, kphHI, kphHeI, kphHeII, kdissH2I, + & photogamma, xH2shield, ih2optical, iciecool, + & ithreebody, ih2cr, ihdcr, ciecoa, icmbTfloor, + & iClHeat, clEleFra, priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, metPar1, metPar2, + & metPar3, metPar4, metPar5, metDataSize, + & metCooling, metHeating, clnew, iVheat, iMheat, + & Vheat, Mheat, iTfloor, Tfloor_scalar, Tfloor, + & imchem, igrgr, ipcont, tmcool, DM, HDII, HeHII, + & CI, CII, CO, CO2, OI, OH, H2O, O2, SiI, SiOI, + & SiO2I, CH, CH2, COII, OII, OHII, H2OII, H3OII, + & O2II, Mg, Al, S, Fe, SiM, FeM, Mg2SiO4, MgSiO3, + & Fe3O4, AC, SiO2D, MgO, FeS, Al2O3, reforg, + & volorg, H2Oice, k125a, k129a, k130a, k131a, + & k132a, k133a, k134a, k135a, k136a, k137a, k148a, + & k149a, k150a, k151a, k152a, k153a, kz15a, kz16a, + & kz17a, kz18a, kz19a, kz20a, kz21a, kz22a, kz23a, + & kz24a, kz25a, kz26a, kz27a, kz28a, kz29a, kz30a, + & kz31a, kz32a, kz33a, kz34a, kz35a, kz36a, kz37a, + & kz38a, kz39a, kz40a, kz41a, kz42a, kz43a, kz44a, + & kz45a, kz46a, kz47a, kz48a, kz49a, kz50a, kz51a, + & kz52a, kz53a, kz54a, cieY06a, LH2_N, LH2_Size, + & LH2_D, LH2_T, LH2_H, LH2_dD, LH2_dT, LH2_dH, + & LH2_L, LHD_N, LHD_Size, LHD_D, LHD_T, LHD_H, + & LHD_dD, LHD_dT, LHD_dH, LHD_L, LCI_N, LCI_Size, + & LCI_D, LCI_T, LCI_H, LCI_dD, LCI_dT, LCI_dH, + & LCI_L, LCII_N, LCII_Size, LCII_D, LCII_T, LCII_H, + & LCII_dD, LCII_dT, LCII_dH, LCII_L, LOI_N, + & LOI_Size, LOI_D, LOI_T, LOI_H, LOI_dD, LOI_dT, + & LOI_dH, LOI_L, LCO_N, LCO_Size, LCO_D, LCO_T, + & LCO_H, LCO_dD, LCO_dT, LCO_dH, LCO_L, LOH_N, + & LOH_Size, LOH_D, LOH_T, LOH_H, LOH_dD, LOH_dT, + & LOH_dH, LOH_L, LH2O_N, LH2O_Size, LH2O_D, LH2O_T, + & LH2O_H, LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L, + & alphap_N, alphap_Size, alphap_D, alphap_T, + & alphap_dD, alphap_dT, alphap_Data, immulti, + & imabund, idspecies, itdmulti, idsub, metal_loc, + & metal_C13, metal_C20, metal_C25, metal_C30, + & metal_F13, metal_F15, metal_F50, metal_F80, + & metal_P170, metal_P200, metal_Y19, SN0_N, + & SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3, + & SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO, + & SN0_fFeS, SN0_fAl2O3, SN0_freforg, SN0_fvolorg, + & SN0_fH2Oice, SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, + & SN0_r0MgSiO3, SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, + & SN0_r0MgO, SN0_r0FeS, SN0_r0Al2O3, SN0_r0reforg, + & SN0_r0volorg, SN0_r0H2Oice, gr_N, gr_Size, gr_dT, + & gr_Td, SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, + & SN0_kpMgSiO3, SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, + & SN0_kpMgO, SN0_kpFeS, SN0_kpAl2O3, SN0_kpreforg, + & SN0_kpvolorg, SN0_kpH2Oice, h2dustSa, h2dustCa, + & gasgr2a, gamma_isrf2a, grogra, idissHDI, + & kdissHDI, iionZ, kphCI, kphOI, idissZ, kdissCO, + & kdissOH, kdissH2O, iuseH2shield, iisrffield, + & isrf_habing, ierror, j, k, iter, dom, comp1, + & comp2, coolunit, tbase1, xbase1, chunit, dx_cgs, + & c_ljeans, indixe, t1, t2, logtem, tdef, dtit, + & p2d, tgas, tgasold, tdust, metallicity, dust2gas, + & rhoH, mmw, mynh, myde, gammaha_eff, gasgr_tdust, + & regr, h2dust, ncrn, ncrd1, ncrd2, tSiM, tFeM, + & tMg2SiO4, tMgSiO3, tFe3O4, tAC, tSiO2D, tMgO, + & tFeS, tAl2O3, treforg, tvolorg, tH2Oice, ceHI, + & ceHeI, ceHeII, ciHI, ciHeI, ciHeIS, ciHeII, + & reHII, reHeII1, reHeII2, reHeIII, brem, edot, + & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, + & hdlte, hdlow, cieco, anydust, itmask_nr, + & itmask_metal, itr, imp_eng, itr_time, nsp, isp, + & jsp, id, dspj, err, err_max, dsp, dsp0, dsp1, + & dspdot, dspdot1, ddsp, der + & ) + +! PURPOSE: +! An alternative to step_rate_g that employs Newton-Raphson +! rather than using Gauss-Seidel + + implicit NONE +#include "grackle_fortran_types.def" + +! General Arguments + + integer icool, in, jn, kn, is, ie, nratec, iexpand, ih2co, ipiht, + & ispecies, imetal, ierror, imcool, idust, idustall, + & idustfield, idustrec, igammah, ih2optical, iciecool, + & ithreebody, ih2cr, ihdcr, ndratec, clnew, iVheat, iMheat, + & iTfloor, iH2shield, iradshield, iradtrans, irt_honly, + & imchem, igrgr, ipcont, iisrffield + + real*8 aye, temstart, temend, gamma, utim, uxyz, uaye, urho, + & utem, fh, z_solar, fgr, dtemstart, dtemend, clEleFra, + & Tfloor_scalar, tmcool + +! Density, energy and velocity fields fields + + R_PREC de(in,jn,kn), HI(in,jn,kn), HII(in,jn,kn), + & HeI(in,jn,kn), HeII(in,jn,kn), HeIII(in,jn,kn), + & HM(in,jn,kn), H2I(in,jn,kn), H2II(in,jn,kn), + & DI(in,jn,kn), DII(in,jn,kn), HDI(in,jn,kn), + & d(in,jn,kn), e(in,jn,kn), + & u(in,jn,kn), v(in,jn,kn), w(in,jn,kn), + & metal(in,jn,kn), dust(in,jn,kn), + & Vheat(in,jn,kn), Mheat(in,jn,kn), Tfloor(in,jn,kn) + R_PREC DM(in,jn,kn), HDII(in,jn,kn), HeHII(in,jn,kn) + & , CI(in,jn,kn) , CII(in,jn,kn) , CO(in,jn,kn) + & , CO2(in,jn,kn) , OI(in,jn,kn) , OH(in,jn,kn) + & , H2O(in,jn,kn) , O2(in,jn,kn) , SiI(in,jn,kn) + & , SiOI(in,jn,kn) , SiO2I(in,jn,kn) , CH(in,jn,kn) + & , CH2(in,jn,kn) , COII(in,jn,kn) , OII(in,jn,kn) + & , OHII(in,jn,kn) , H2OII(in,jn,kn) , H3OII(in,jn,kn) + & , O2II(in,jn,kn) , Mg(in,jn,kn) , Al(in,jn,kn) + & , S(in,jn,kn) , Fe(in,jn,kn) + R_PREC SiM(in,jn,kn), FeM(in,jn,kn), Mg2SiO4(in,jn,kn) + & , MgSiO3(in,jn,kn), Fe3O4(in,jn,kn), AC(in,jn,kn) + & , SiO2D(in,jn,kn), MgO(in,jn,kn), FeS(in,jn,kn) + & , Al2O3(in,jn,kn) + & , reforg(in,jn,kn), volorg(in,jn,kn), H2Oice(in,jn,kn) + R_PREC metal_loc(in,jn,kn) + & , metal_C13(in,jn,kn), metal_C20(in,jn,kn) + & , metal_C25(in,jn,kn), metal_C30(in,jn,kn) + & , metal_F13(in,jn,kn), metal_F15(in,jn,kn) + & , metal_F50(in,jn,kn), metal_F80(in,jn,kn) + & , metal_P170(in,jn,kn), metal_P200(in,jn,kn) + & , metal_Y19(in,jn,kn) + +! Radiative transfer fields + + R_PREC kphHI(in,jn,kn), kphHeI(in,jn,kn), kphHeII(in,jn,kn), + & kdissH2I(in,jn,kn), photogamma(in,jn,kn) + + integer idissHDI, iionZ, idissZ + R_PREC kdissHDI(in,jn,kn), kphCI(in,jn,kn), kphOI(in,jn,kn), + & kdissCO(in,jn,kn), kdissOH(in,jn,kn), kdissH2O(in,jn,kn) + integer iuseH2shield + +! H2 self-shielding length-scale field + + R_PREC xH2shield(in,jn,kn) + +! Interstellar radiation field for dust heating + + R_PREC isrf_habing(in,jn,kn) + +! Cooling tables (coolings rates as a function of temperature) + + real*8 hyd01ka(nratec), h2k01a(nratec), vibha(nratec), + & rotha(nratec), rotla(nratec), gpldla(nratec), + & gphdla(nratec), hdltea(nratec), hdlowa(nratec), + & gaHIa(nratec), gaH2a(nratec), gaHea(nratec), + & gaHpa(nratec), gaela(nratec), h2ltea(nratec), + & gasgra(nratec), ciecoa(nratec), + & ceHIa(nratec), ceHeIa(nratec), ceHeIIa(nratec), + & ciHIa(nratec), ciHeIa(nratec), ciHeISa(nratec), + & ciHeIIa(nratec), reHIIa(nratec), reHeII1a(nratec), + & reHeII2a(nratec), reHeIIIa(nratec), brema(nratec), + & compa, piHI, piHeI, piHeII, comp_xraya, comp_temp, + & gammaha, isrf, regra(nratec), gamma_isrfa + real*8 cieY06a(nratec) + integer LH2_N(3), LH2_Size + real*8 LH2_D(LH2_N(1)), LH2_T(LH2_N(2)), LH2_H(LH2_N(3)) + & , LH2_dD, LH2_dT, LH2_dH, LH2_L(LH2_Size) + integer LHD_N(3), LHD_Size + real*8 LHD_D(LHD_N(1)), LHD_T(LHD_N(2)), LHD_H(LHD_N(3)) + & , LHD_dD, LHD_dT, LHD_dH, LHD_L(LHD_Size) + integer LCI_N(3), LCI_Size + real*8 LCI_D(LCI_N(1)), LCI_T(LCI_N(2)), LCI_H(LCI_N(3)) + & , LCI_dD, LCI_dT, LCI_dH, LCI_L(LCI_Size) + integer LCII_N(3), LCII_Size + real*8 LCII_D(LCII_N(1)), LCII_T(LCII_N(2)), LCII_H(LCII_N(3)) + & , LCII_dD, LCII_dT, LCII_dH, LCII_L(LCII_Size) + integer LOI_N(3), LOI_Size + real*8 LOI_D(LOI_N(1)), LOI_T(LOI_N(2)), LOI_H(LOI_N(3)) + & , LOI_dD, LOI_dT, LOI_dH, LOI_L(LOI_Size) + integer LCO_N(3), LCO_Size + real*8 LCO_D(LCO_N(1)), LCO_T(LCO_N(2)), LCO_H(LCO_N(3)) + & , LCO_dD, LCO_dT, LCO_dH, LCO_L(LCO_Size) + integer LOH_N(3), LOH_Size + real*8 LOH_D(LOH_N(1)), LOH_T(LOH_N(2)), LOH_H(LOH_N(3)) + & , LOH_dD, LOH_dT, LOH_dH, LOH_L(LOH_Size) + integer LH2O_N(3), LH2O_Size + real*8 LH2O_D(LH2O_N(1)), LH2O_T(LH2O_N(2)), LH2O_H(LH2O_N(3)) + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L(LH2O_Size) + integer alphap_N(2), alphap_Size + real*8 alphap_D(alphap_N(1)), alphap_T(alphap_N(2)) + & , alphap_dD, alphap_dT + & , alphap_Data(alphap_Size) + integer immulti, imabund, idspecies, itdmulti, idsub + integer SN0_N + real*8 SN0_fSiM(SN0_N), SN0_fFeM(SN0_N), SN0_fMg2SiO4(SN0_N) + & , SN0_fMgSiO3(SN0_N), SN0_fFe3O4(SN0_N), SN0_fAC(SN0_N) + & , SN0_fSiO2D(SN0_N), SN0_fMgO(SN0_N), SN0_fFeS(SN0_N) + & , SN0_fAl2O3(SN0_N) + & , SN0_freforg(SN0_N), SN0_fvolorg(SN0_N), SN0_fH2Oice(SN0_N) + real*8 SN0_r0SiM(3,SN0_N), SN0_r0FeM(3,SN0_N) + & , SN0_r0Mg2SiO4(3,SN0_N), SN0_r0MgSiO3(3,SN0_N) + & , SN0_r0Fe3O4(3,SN0_N), SN0_r0AC(3,SN0_N) + & , SN0_r0SiO2D(3,SN0_N), SN0_r0MgO(3,SN0_N) + & , SN0_r0FeS(3,SN0_N), SN0_r0Al2O3(3,SN0_N) + & , SN0_r0reforg(3,SN0_N) + & , SN0_r0volorg(3,SN0_N), SN0_r0H2Oice(3,SN0_N) +! opacity table + integer gr_N(2), gr_Size + real*8 gr_dT, gr_Td(gr_N(2)) + real*8 SN0_kpSiM(gr_Size,SN0_N), SN0_kpFeM(gr_Size,SN0_N) + & , SN0_kpMg2SiO4(gr_Size,SN0_N), SN0_kpMgSiO3(gr_Size,SN0_N) + & , SN0_kpFe3O4(gr_Size,SN0_N), SN0_kpAC(gr_Size,SN0_N) + & , SN0_kpSiO2D(gr_Size,SN0_N), SN0_kpMgO(gr_Size,SN0_N) + & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) + & , SN0_kpreforg(gr_Size,SN0_N) + & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) + real*8 gasgr2a(nratec), gamma_isrf2a + + real*8 avgsighi, avgsighei, avgsigheii + +! Chemistry tables (rates as a function of temperature) + + real*8 k1a (nratec), k2a (nratec), k3a (nratec), k4a (nratec), + & k5a (nratec), k6a (nratec), k7a (nratec), k8a (nratec), + & k9a (nratec), k10a(nratec), k11a(nratec), k12a(nratec), + & k13a(nratec), k14a(nratec), k15a(nratec), k16a(nratec), + & k17a(nratec), k18a(nratec), k19a(nratec), k22a(nratec), + & k50a(nratec), k51a(nratec), k52a(nratec), k53a(nratec), + & k54a(nratec), k55a(nratec), k56a(nratec), + & k57a(nratec), k58a(nratec), + & k13dda(nratec, 14), h2dusta(nratec, ndratec), + & ncrna(nratec), ncrd1a(nratec), ncrd2a(nratec), + & k24, k25, k26, k27, k28, k29, k30, k31 + real*8 k125a(nratec), k129a(nratec), k130a(nratec) + & , k131a(nratec), k132a(nratec), k133a(nratec) + & , k134a(nratec), k135a(nratec), k136a(nratec) + & , k137a(nratec), k148a(nratec), k149a(nratec) + & , k150a(nratec), k151a(nratec), k152a(nratec) + & , k153a(nratec) + & , kz15a(nratec), kz16a(nratec), kz17a(nratec) + & , kz18a(nratec), kz19a(nratec), kz20a(nratec) + & , kz21a(nratec), kz22a(nratec), kz23a(nratec) + & , kz24a(nratec), kz25a(nratec), kz26a(nratec) + & , kz27a(nratec), kz28a(nratec), kz29a(nratec) + & , kz30a(nratec), kz31a(nratec), kz32a(nratec) + & , kz33a(nratec), kz34a(nratec), kz35a(nratec) + & , kz36a(nratec), kz37a(nratec), kz38a(nratec) + & , kz39a(nratec), kz40a(nratec), kz41a(nratec) + & , kz42a(nratec), kz43a(nratec), kz44a(nratec) + & , kz45a(nratec), kz46a(nratec), kz47a(nratec) + & , kz48a(nratec), kz49a(nratec), kz50a(nratec) + & , kz51a(nratec), kz52a(nratec), kz53a(nratec) + & , kz54a(nratec) + +! Cloudy cooling data + + integer icmbTfloor, iClHeat + integer*8 priGridRank, priDataSize, + & metGridRank, metDataSize, + & priGridDim(priGridRank), metGridDim(metGridRank) + real*8 priPar1(priGridDim(1)), priPar2(priGridDim(2)), + & priPar3(priGridDim(3)), priPar4(priGridDim(4)), + & priPar5(priGridDim(5)), + & metPar1(metGridDim(1)), metPar2(metGridDim(2)), + & metPar3(metGridDim(3)), metPar4(metGridDim(4)), + & metPar5(metGridDim(5)), + & priCooling(priDataSize), priHeating(priDataSize), + & priMMW(priDataSize), + & metCooling(metDataSize), metHeating(metDataSize) + +! Local variable + integer i + +! Assorted arguments + integer j, k, iter + real*8 dom, comp1, comp2 + real*8 coolunit, tbase1, xbase1, chunit + real*8 dx_cgs, c_ljeans + +! Assorted row buffers + + integer*8 indixe(in) + real*8 t1(in), t2(in), logtem(in), tdef(in), dtit(in), p2d(in), + & tgas(in), tgasold(in), tdust(in), metallicity(in), + & dust2gas(in), rhoH(in), mmw(in), mynh(in), myde(in), + & gammaha_eff(in), gasgr_tdust(in), regr(in) + +! Rate equation row buffers + + real*8 h2dust(in), ncrn(in), ncrd1(in), ncrd2(in) + + real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + real*8 grogra(nratec) +! grain temperature + real*8 tSiM(in), tFeM(in), tMg2SiO4(in) + & , tMgSiO3(in), tFe3O4(in), tAC(in) + & , tSiO2D(in), tMgO(in), tFeS(in) + & , tAl2O3(in) + & , treforg(in), tvolorg(in), tH2Oice(in) + +! Cooling/heating row buffers + + real*8 ceHI(in), ceHeI(in), ceHeII(in), + & ciHI(in), ciHeI(in), ciHeIS(in), ciHeII(in), + & reHII(in), reHeII1(in), reHeII2(in), reHeIII(in), + & brem(in), edot(in) + real*8 hyd01k(in), h2k01(in), vibh(in), roth(in), rotl(in), + & gpldl(in), gphdl(in), hdlte(in), hdlow(in), cieco(in) + +! Iteration mask + + MASK_TYPE anydust + MASK_TYPE itmask_nr(in) + MASK_TYPE itmask_metal(in) + integer itr, imp_eng(in), itr_time + integer nsp, isp, jsp, id + real*8 dspj, err, err_max + integer,parameter :: i_eng = 52 + real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) + & , dspdot(i_eng), dspdot1(i_eng) + & , ddsp(i_eng), der(i_eng,i_eng) + +! The following are all local variables +! (In the future, we may want to reconsider when/how we allocate +! them) + integer,allocatable :: idsp(:) + real*8, allocatable :: mtrx(:,:), vec(:) +! Another parameter + real*8, parameter :: eps = 1.d-4 + +! The following was extracted from another subroutine + do i = is+1, ie+1 + if (itmask_nr(i) .ne. MASK_FALSE) then + +! If density and temperature are low, update gas energy explicitly + + if (icool .eq. 1) then + if (imp_eng(i) .eq. 0) then + e(i,j,k) = e(i,j,k) + + & real(edot(i)/d(i,j,k)*dtit(i), RKIND) + endif + endif + +! initialize arrays + if (ispecies .gt. 0) nsp = 6 + if (ispecies .gt. 1) nsp = nsp + 3 + if (ispecies .gt. 2) nsp = nsp + 3 + if (ispecies .gt. 3) nsp = nsp + 3 + if (itmask_metal(i) .ne. MASK_FALSE) then + if (imchem .eq. 1) then + nsp = nsp + 19 + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) nsp = nsp + 1 + if (idspecies .gt. 1) nsp = nsp + 3 + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) nsp = nsp + 2 + if (idspecies .gt. 1) nsp = nsp + 8 + if (idspecies .gt. 2) nsp = nsp + 3 + endif + endif + nsp = nsp + imp_eng(i) + allocate(idsp(nsp)) + allocate(mtrx(nsp,nsp)) + allocate(vec(nsp)) + + if ( ispecies .gt. 0 ) then + dsp( 1) = de(i,j,k) + dsp( 2) = HI(i,j,k) + dsp( 3) = HII(i,j,k) + dsp( 4) = HeI(i,j,k) + dsp( 5) = HeII(i,j,k) + dsp( 6) = HeIII(i,j,k) + endif + if ( ispecies .gt. 1 ) then + dsp( 7) = HM(i,j,k) + dsp( 8) = H2I(i,j,k) + dsp( 9) = H2II(i,j,k) + endif + if ( ispecies .gt. 2 ) then + dsp(10) = DI(i,j,k) + dsp(11) = DII(i,j,k) + dsp(12) = HDI(i,j,k) + endif + if ( ispecies .gt. 3 ) then + dsp(13) = DM(i,j,k) + dsp(14) = HDII(i,j,k) + dsp(15) = HeHII(i,j,k) + endif + if ( itmask_metal(i) .ne. MASK_FALSE ) then + if ( imchem .eq. 1 ) then + dsp(16) = CI(i,j,k) + dsp(17) = CII(i,j,k) + dsp(18) = CO(i,j,k) + dsp(19) = CO2(i,j,k) + dsp(20) = OI(i,j,k) + dsp(21) = OH(i,j,k) + dsp(22) = H2O(i,j,k) + dsp(23) = O2(i,j,k) + dsp(24) = SiI(i,j,k) + dsp(25) = SiOI(i,j,k) + dsp(26) = SiO2I(i,j,k) + dsp(27) = CH(i,j,k) + dsp(28) = CH2(i,j,k) + dsp(29) = COII(i,j,k) + dsp(30) = OII(i,j,k) + dsp(31) = OHII(i,j,k) + dsp(32) = H2OII(i,j,k) + dsp(33) = H3OII(i,j,k) + dsp(34) = O2II(i,j,k) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + dsp(35) = Mg(i,j,k) + endif + if (idspecies .gt. 1) then + dsp(36) = Al(i,j,k) + dsp(37) = S(i,j,k) + dsp(38) = Fe(i,j,k) + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + dsp(39) = MgSiO3(i,j,k) + dsp(40) = AC(i,j,k) + endif + if (idspecies .gt. 1) then + dsp(41) = SiM(i,j,k) + dsp(42) = FeM(i,j,k) + dsp(43) = Mg2SiO4(i,j,k) + dsp(44) = Fe3O4(i,j,k) + dsp(45) = SiO2D(i,j,k) + dsp(46) = MgO(i,j,k) + dsp(47) = FeS(i,j,k) + dsp(48) = Al2O3(i,j,k) + endif + if (idspecies .gt. 2) then + dsp(49) = reforg(i,j,k) + dsp(50) = volorg(i,j,k) + dsp(51) = H2Oice(i,j,k) + endif + endif + endif ! if ( itmask_metal(i) ) + dsp(i_eng) = e(i,j,k) + + id = 0 + if (ispecies .gt. 0) then + do isp = 1, 6 + id = id + 1 + idsp(id) = isp + enddo + endif + if (ispecies .gt. 1) then + do isp = 7, 9 + id = id + 1 + idsp(id) = isp + enddo + endif + if (ispecies .gt. 2) then + do isp = 10, 12 + id = id + 1 + idsp(id) = isp + enddo + endif + if (ispecies .gt. 3) then + do isp = 13, 15 + id = id + 1 + idsp(id) = isp + enddo + endif + if (itmask_metal(i) .ne. MASK_FALSE) then + if (imchem .eq. 1) then + do isp = 16, 34 + id = id + 1 + idsp(id) = isp + enddo + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + do isp = 35, 35 + id = id + 1 + idsp(id) = isp + enddo + endif + if (idspecies .gt. 1) then + do isp = 36, 38 + id = id + 1 + idsp(id) = isp + enddo + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1) ) then + if (idspecies .gt. 0) then + do isp = 39, 40 + id = id + 1 + idsp(id) = isp + enddo + endif + if (idspecies .gt. 1) then + do isp = 41, 48 + id = id + 1 + idsp(id) = isp + enddo + endif + if (idspecies .gt. 2) then + do isp = 49, 51 + id = id + 1 + idsp(id) = isp + enddo + endif + endif + endif + if ( imp_eng(i) .eq.1 ) then + id = id + 1 + idsp(id) = i_eng + endif + +! Save arrays at ttot(i) + + dsp0 = dsp + ddsp = 0.d0 + +! Search for the timestep for which chemistry converges + + ierror=1 + itr_time=0 + do while ((ierror.eq.1)) + +! If not converge, restore arrays at ttot(i) + + dsp = dsp0 + ddsp = 0.d0 + +! Iteration to solve ODEs + + err_max=1.d2 + itr=0 + do while (err_max.gt.1.d-8) + if(itr.ge.20) then + ierror = 1 + go to 9996 + endif + + call lookup_cool_rates0d(dtit(i), + & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), + & nsp, dsp, dspdot, nratec, + & iexpand, ispecies, imetal, imcool, + & idust, idustall, idustfield, idustrec, + & ih2co, ipiht, iter, igammah, + & aye, temstart, temend, z_solar, fgr, + & utem, uxyz, uaye, urho, utim, + & gamma, fh, + & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, + & ciHeISa, ciHeIIa, reHIIa, reHeII1a, + & reHeII2a, reHeIIIa, brema, compa, gammaha, + & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, + & piHI, piHeI, piHeII, comp1, comp2, + & metal(i,j,k), dust(i,j,k), + & hyd01ka, h2k01a, vibha, rotha, rotla, + & hyd01k(i), h2k01(i), vibh(i), roth(i), rotl(i), + & gpldla, gphdla, gpldl(i), gphdl(i), + & hdltea, hdlowa, hdlte(i), hdlow(i), + & gaHIa, gaH2a, gaHea, + & gaHpa, gaela, + & h2ltea, gasgra, + & ceHI(i), ceHeI(i), ceHeII(i), ciHI(i), ciHeI(i), + & ciHeIS(i), ciHeII(i), + & reHII(i), reHeII1(i), reHeII2(i), reHeIII(i), brem(i), + & indixe(i), t1(i), t2(i), logtem(i), tdef(i), edot(i), + & tgas(i), tgasold(i), mmw(i), p2d(i), tdust(i), metallicity(i), + & dust2gas(i), rhoH(i), mynh(i), myde(i), + & gammaha_eff(i), gasgr_tdust(i), regr(i), + & iradshield, avgsighi, avgsighei, avgsigheii, + & iradtrans, irt_honly, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco(i), + & icmbTfloor, iClHeat, clEleFra, + & priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, + & metPar1, metPar2, metPar3, metPar4, metPar5, + & metDataSize, metCooling, metHeating, clnew, + & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), + & iTfloor, Tfloor_scalar, Tfloor(i,j,k), + & iisrffield, isrf_habing, + & ithreebody, anydust, iH2shield, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, + & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, + & k24, k25, k26, k27, k28, k29, k30, k31, + & k50a, k51a, k52a, k53a, k54a, k55a, k56a, + & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, + & ncrna, ncrd1a, ncrd2a, + & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), + & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, + & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), + & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i), + & itmask_metal(i) + & , imchem, igrgr, ipcont, tmcool + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , immulti, imabund, idspecies, itdmulti, idsub + & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) + & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) + & , metal_F15(i,j,k), metal_F50(i,j,k), metal_F80(i,j,k) + & , metal_P170(i,j,k), metal_P200(i,j,k), metal_Y19(i,j,k) + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice + & , gr_N, gr_Size, gr_dT, gr_Td + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice + & , h2dustSa, h2dustCa, grogra + & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) + & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) + & , treforg(i), tvolorg(i), tH2Oice(i) + & , gasgr2a, gamma_isrf2a + & , imp_eng(i) + & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) + & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) + & , iuseH2shield + & ) + + do jsp = 1, nsp + dspj = eps * dsp(idsp(jsp)) + do isp = 1, nsp + if(isp .eq. jsp) then + dsp1(idsp(isp)) = dsp(idsp(isp)) + dspj + else + dsp1(idsp(isp)) = dsp(idsp(isp)) + endif + enddo + + call lookup_cool_rates0d(dtit(i), + & d(i,j,k), u(i,j,k), v(i,j,k), w(i,j,k), + & nsp, dsp1, dspdot1, nratec, + & iexpand, ispecies, imetal, imcool, + & idust, idustall, idustfield, idustrec, + & ih2co, ipiht, iter, igammah, + & aye, temstart, temend, z_solar, fgr, + & utem, uxyz, uaye, urho, utim, + & gamma, fh, + & ceHIa, ceHeIa, ceHeIIa, ciHIa, ciHeIa, + & ciHeISa, ciHeIIa, reHIIa, reHeII1a, + & reHeII2a, reHeIIIa, brema, compa, gammaha, + & isrf, regra, gamma_isrfa, comp_xraya, comp_temp, + & piHI, piHeI, piHeII, comp1, comp2, + & metal(i,j,k), dust(i,j,k), + & hyd01ka, h2k01a, vibha, rotha, rotla, + & hyd01k(i), h2k01(i), vibh(i), roth(i), rotl(i), + & gpldla, gphdla, gpldl(i), gphdl(i), + & hdltea, hdlowa, hdlte(i), hdlow(i), + & gaHIa, gaH2a, gaHea, + & gaHpa, gaela, + & h2ltea, gasgra, + & ceHI(i), ceHeI(i), ceHeII(i), ciHI(i), ciHeI(i), + & ciHeIS(i), ciHeII(i), + & reHII(i), reHeII1(i), reHeII2(i), reHeIII(i), brem(i), + & indixe(i), t1(i), t2(i), logtem(i), tdef(i), edot(i), + & tgas(i), tgasold(i), mmw(i), p2d(i), tdust(i), metallicity(i), + & dust2gas(i), rhoH(i), mynh(i), myde(i), + & gammaha_eff(i), gasgr_tdust(i), regr(i), + & iradshield, avgsighi, avgsighei, avgsigheii, + & iradtrans, irt_honly, + & ih2optical, iciecool, ih2cr, ihdcr, ciecoa, cieco(i), + & icmbTfloor, iClHeat, clEleFra, + & priGridRank, priGridDim, + & priPar1, priPar2, priPar3, priPar4, priPar5, + & priDataSize, priCooling, priHeating, priMMW, + & metGridRank, metGridDim, + & metPar1, metPar2, metPar3, metPar4, metPar5, + & metDataSize, metCooling, metHeating, clnew, + & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), + & iTfloor, Tfloor_scalar, Tfloor(i,j,k), + & iisrffield, isrf_habing, + & ithreebody, anydust, iH2shield, + & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, + & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, + & k17a, k18a, k19a, k22a, + & k24, k25, k26, k27, k28, k29, k30, k31, + & k50a, k51a, k52a, k53a, k54a, k55a, k56a, + & k57a, k58a, ndratec, dtemstart, dtemend, h2dusta, + & ncrna, ncrd1a, ncrd2a, + & h2dust(i), ncrn(i), ncrd1(i), ncrd2(i), + & dom, coolunit, tbase1, xbase1, dx_cgs, c_ljeans, + & kphHI(i,j,k), kphHeI(i,j,k), kphHeII(i,j,k), kdissH2I(i,j,k), + & photogamma(i,j,k), xH2shield(i,j,k), chunit, itmask_nr(i), + & itmask_metal(i) + & , imchem, igrgr, ipcont, tmcool + & , k125a, k129a, k130a, k131a, k132a + & , k133a, k134a, k135a, k136a, k137a + & , k148a, k149a, k150a, k151a, k152a + & , k153a + & , kz15a, kz16a, kz17a, kz18a, kz19a + & , kz20a, kz21a, kz22a, kz23a, kz24a + & , kz25a, kz26a, kz27a, kz28a, kz29a + & , kz30a, kz31a, kz32a, kz33a, kz34a + & , kz35a, kz36a, kz37a, kz38a, kz39a + & , kz40a, kz41a, kz42a, kz43a, kz44a + & , kz45a, kz46a, kz47a, kz48a, kz49a + & , kz50a, kz51a, kz52a, kz53a, kz54a + & , cieY06a + & , LH2_N, LH2_Size + & , LH2_D, LH2_T, LH2_H + & , LH2_dD, LH2_dT, LH2_dH, LH2_L + & , LHD_N, LHD_Size + & , LHD_D, LHD_T, LHD_H + & , LHD_dD, LHD_dT, LHD_dH, LHD_L + & , LCI_N, LCI_Size + & , LCI_D, LCI_T, LCI_H + & , LCI_dD, LCI_dT, LCI_dH, LCI_L + & , LCII_N, LCII_Size + & , LCII_D, LCII_T, LCII_H + & , LCII_dD, LCII_dT, LCII_dH, LCII_L + & , LOI_N, LOI_Size + & , LOI_D, LOI_T, LOI_H + & , LOI_dD, LOI_dT, LOI_dH, LOI_L + & , LCO_N, LCO_Size + & , LCO_D, LCO_T, LCO_H + & , LCO_dD, LCO_dT, LCO_dH, LCO_L + & , LOH_N, LOH_Size + & , LOH_D, LOH_T, LOH_H + & , LOH_dD, LOH_dT, LOH_dH, LOH_L + & , LH2O_N, LH2O_Size + & , LH2O_D, LH2O_T, LH2O_H + & , LH2O_dD, LH2O_dT, LH2O_dH, LH2O_L + & , alphap_N, alphap_Size + & , alphap_D, alphap_T, alphap_dD, alphap_dT + & , alphap_Data + & , immulti, imabund, idspecies, itdmulti, idsub + & , metal_loc(i,j,k), metal_C13(i,j,k), metal_C20(i,j,k) + & , metal_C25(i,j,k), metal_C30(i,j,k), metal_F13(i,j,k) + & , metal_F15(i,j,k), metal_F50(i,j,k), metal_F80(i,j,k) + & , metal_P170(i,j,k), metal_P200(i,j,k), metal_Y19(i,j,k) + & , SN0_N + & , SN0_fSiM, SN0_fFeM, SN0_fMg2SiO4, SN0_fMgSiO3 + & , SN0_fFe3O4, SN0_fAC, SN0_fSiO2D, SN0_fMgO + & , SN0_fFeS, SN0_fAl2O3 + & , SN0_freforg, SN0_fvolorg, SN0_fH2Oice + & , SN0_r0SiM, SN0_r0FeM, SN0_r0Mg2SiO4, SN0_r0MgSiO3 + & , SN0_r0Fe3O4, SN0_r0AC, SN0_r0SiO2D, SN0_r0MgO + & , SN0_r0FeS, SN0_r0Al2O3 + & , SN0_r0reforg, SN0_r0volorg, SN0_r0H2Oice + & , gr_N, gr_Size, gr_dT, gr_Td + & , SN0_kpSiM, SN0_kpFeM, SN0_kpMg2SiO4, SN0_kpMgSiO3 + & , SN0_kpFe3O4, SN0_kpAC, SN0_kpSiO2D, SN0_kpMgO + & , SN0_kpFeS, SN0_kpAl2O3 + & , SN0_kpreforg, SN0_kpvolorg, SN0_kpH2Oice + & , h2dustSa, h2dustCa, grogra + & , tSiM(i), tFeM(i), tMg2SiO4(i), tMgSiO3(i), tFe3O4(i) + & , tAC(i), tSiO2D(i), tMgO(i), tFeS(i), tAl2O3(i) + & , treforg(i), tvolorg(i), tH2Oice(i) + & , gasgr2a, gamma_isrf2a + & , imp_eng(i) + & , idissHDI, kdissHDI(i,j,k), iionZ, kphCI(i,j,k), kphOI(i,j,k) + & , idissZ, kdissCO(i,j,k), kdissOH(i,j,k), kdissH2O(i,j,k) + & , iuseH2shield + & ) + + do isp = 1, nsp + if ( (dsp(idsp(isp)).eq.0.d0) + & .and. (dspdot1(idsp(isp)) + & .eq. dspdot(idsp(isp))) ) then + der(idsp(isp),idsp(jsp)) = 0.d0 + else + der(idsp(isp),idsp(jsp)) = + & (dspdot1(idsp(isp)) + & - dspdot(idsp(isp))) / dspj + endif + enddo + + enddo ! jsp + + do isp = 1, nsp + do jsp = 1, nsp + if(isp .eq. jsp) then + mtrx(isp,jsp) = 1.d0 - dtit(i) + & * der(idsp(isp),idsp(jsp)) + else + mtrx(isp,jsp) = - dtit(i) + & * der(idsp(isp),idsp(jsp)) + endif + enddo + enddo + + do isp = 1, nsp + vec(isp) = dspdot(idsp(isp)) * dtit(i) + & - ddsp(idsp(isp)) + enddo + +! to get more accuracy + do isp = 1, nsp + vec(isp) = vec(isp)/d(i,j,k) + enddo + + call gaussj_g(nsp, mtrx, vec, ierror) + if(ierror .eq. 1) then + go to 9998 + endif + +! multiply with density again + do isp = 1, nsp + vec(isp) = vec(isp)*d(i,j,k) + enddo + + do isp = 1, nsp + ddsp(idsp(isp)) = ddsp(idsp(isp)) + vec(isp) + dsp(idsp(isp)) = dsp(idsp(isp)) + vec(isp) + enddo + + if (imp_eng(i) .eq. 1) then + if( (ispecies .gt. 0) .and. (icool .eq. 1) ) then + do isp = 1, nsp + if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) + & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then + ierror = 1 + go to 9997 + endif + enddo + endif + endif + + err_max = 0.d0 + do isp = 1, nsp + if(dsp(idsp(isp)) .gt. tiny8) then + err = dabs(vec(isp) / dsp(idsp(isp))) + else + err = 0.d0 + endif + if(err .gt. err_max) then + err_max = err + endif + enddo + + itr=itr+1 + enddo + +9998 continue +9997 continue +9996 continue + + +! Check if the fractions are valid after an iteration + + if( (ispecies .gt. 0) .and. (icool .eq. 1) ) then + do isp = 1, nsp + if ( (dsp(idsp(isp)) .ne. dsp(idsp(isp))) + & .or. (dsp(idsp(isp)) .le. 0._DKIND) ) then + ierror = 1 + endif + enddo + endif + if(ierror .eq. 1) then + dtit(i) = 0.5d0*dtit(i) + endif + + itr_time=itr_time+1 + enddo + + if ( ispecies .gt. 0 ) then + de(i,j,k) = dsp( 1) + HI(i,j,k) = dsp( 2) + HII(i,j,k) = dsp( 3) + HeI(i,j,k) = dsp( 4) + HeII(i,j,k) = dsp( 5) + HeIII(i,j,k) = dsp( 6) + endif + if ( ispecies .gt. 1 ) then + HM(i,j,k) = dsp( 7) + H2I(i,j,k) = dsp( 8) + H2II(i,j,k) = dsp( 9) + endif + if ( ispecies .gt. 2 ) then + DI(i,j,k) = dsp(10) + DII(i,j,k) = dsp(11) + HDI(i,j,k) = dsp(12) + endif + if ( ispecies .gt. 3 ) then + DM(i,j,k) = dsp(13) + HDII(i,j,k) = dsp(14) + HeHII(i,j,k) = dsp(15) + endif + if ( itmask_metal(i) .ne. MASK_FALSE ) then + if ( imchem .eq. 1 ) then + CI(i,j,k) = dsp(16) + CII(i,j,k) = dsp(17) + CO(i,j,k) = dsp(18) + CO2(i,j,k) = dsp(19) + OI(i,j,k) = dsp(20) + OH(i,j,k) = dsp(21) + H2O(i,j,k) = dsp(22) + O2(i,j,k) = dsp(23) + SiI(i,j,k) = dsp(24) + SiOI(i,j,k) = dsp(25) + SiO2I(i,j,k) = dsp(26) + CH(i,j,k) = dsp(27) + CH2(i,j,k) = dsp(28) + COII(i,j,k) = dsp(29) + OII(i,j,k) = dsp(30) + OHII(i,j,k) = dsp(31) + H2OII(i,j,k) = dsp(32) + H3OII(i,j,k) = dsp(33) + O2II(i,j,k) = dsp(34) + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + Mg(i,j,k) = dsp(35) + endif + if (idspecies .gt. 1) then + Al(i,j,k) = dsp(36) + S(i,j,k) = dsp(37) + Fe(i,j,k) = dsp(38) + endif + endif + endif + if ( ( igrgr .eq. 1 ) .or. ( idsub .eq. 1 ) ) then + if (idspecies .gt. 0) then + MgSiO3(i,j,k) = dsp(39) + AC(i,j,k) = dsp(40) + endif + if (idspecies .gt. 1) then + SiM(i,j,k) = dsp(41) + FeM(i,j,k) = dsp(42) + Mg2SiO4(i,j,k) = dsp(43) + Fe3O4(i,j,k) = dsp(44) + SiO2D(i,j,k) = dsp(45) + MgO(i,j,k) = dsp(46) + FeS(i,j,k) = dsp(47) + Al2O3(i,j,k) = dsp(48) + endif + if (idspecies .gt. 2) then + reforg(i,j,k) = dsp(49) + volorg(i,j,k) = dsp(50) + H2Oice(i,j,k) = dsp(51) + endif + endif + endif + + e(i,j,k) = dsp(i_eng) + + deallocate(idsp) + deallocate(vec) + deallocate(mtrx) + + endif + enddo ! end Newton-Raphson scheme + end From 89a8bf3a01a2a3bbaa21ff61fe66c416e42ec440 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Fri, 13 Dec 2024 10:21:41 -0500 Subject: [PATCH 146/151] attempt to remove some unneeded local variables from solve_rate_cool (these are used internally by step_rate_newton_raphson) --- src/clib/solve_rate_cool_g.F | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index a9770e99..99dbde0d 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -551,9 +551,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) & , dspdot(i_eng), dspdot1(i_eng) & , ddsp(i_eng), der(i_eng,i_eng) - integer,allocatable :: idsp(:) - real*8, allocatable :: mtrx(:,:), vec(:) - real*8, parameter :: eps = 1.d-4 ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// From c65665e6d03845a17c7bb79d6848571597840e4a Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Fri, 13 Dec 2024 10:25:54 -0500 Subject: [PATCH 147/151] convert itr_time into a local variable of step_rate_newton_raphson --- src/clib/solve_rate_cool_g.F | 4 ++-- src/clib/step_rate_newton_raphson.F | 9 ++++++--- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 99dbde0d..2d9faa91 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -544,7 +544,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, MASK_TYPE itmask(in), anydust MASK_TYPE itmask_tmp(in), itmask_nr(in) MASK_TYPE itmask_metal(in) - integer itr, imp_eng(in), itr_time + integer itr, imp_eng(in) integer nsp, isp, jsp, id real*8 dspj, err, err_max integer,parameter :: i_eng = 52 @@ -1347,7 +1347,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & reHII, reHeII1, reHeII2, reHeIII, brem, edot, & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, & hdlte, hdlow, cieco, anydust, itmask_nr, - & itmask_metal, itr, imp_eng, itr_time, nsp, isp, + & itmask_metal, itr, imp_eng, nsp, isp, & jsp, id, dspj, err, err_max, dsp, dsp0, dsp1, & dspdot, dspdot1, ddsp, der & ) diff --git a/src/clib/step_rate_newton_raphson.F b/src/clib/step_rate_newton_raphson.F index a707fba7..74556ab7 100644 --- a/src/clib/step_rate_newton_raphson.F +++ b/src/clib/step_rate_newton_raphson.F @@ -87,7 +87,7 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, & reHII, reHeII1, reHeII2, reHeIII, brem, edot, & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, & hdlte, hdlow, cieco, anydust, itmask_nr, - & itmask_metal, itr, imp_eng, itr_time, nsp, isp, + & itmask_metal, itr, imp_eng, nsp, isp, & jsp, id, dspj, err, err_max, dsp, dsp0, dsp1, & dspdot, dspdot1, ddsp, der & ) @@ -327,7 +327,10 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, MASK_TYPE anydust MASK_TYPE itmask_nr(in) MASK_TYPE itmask_metal(in) - integer itr, imp_eng(in), itr_time + integer itr, imp_eng(in) +! Local variable + integer itr_time +! Arguments (that could probably be converted to local variables) integer nsp, isp, jsp, id real*8 dspj, err, err_max integer,parameter :: i_eng = 52 @@ -337,7 +340,7 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, ! The following are all local variables ! (In the future, we may want to reconsider when/how we allocate -! them) +! the following 3 variables) integer,allocatable :: idsp(:) real*8, allocatable :: mtrx(:,:), vec(:) ! Another parameter From 0d322faa58b810bcf1082616c6b0bd6878432fae Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Fri, 13 Dec 2024 10:29:50 -0500 Subject: [PATCH 148/151] convert nsp, isp, jsp, id into local variables of step_rate_newton_raphson --- src/clib/solve_rate_cool_g.F | 5 ++--- src/clib/step_rate_newton_raphson.F | 7 ++++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 2d9faa91..499fb228 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -545,7 +545,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, MASK_TYPE itmask_tmp(in), itmask_nr(in) MASK_TYPE itmask_metal(in) integer itr, imp_eng(in) - integer nsp, isp, jsp, id real*8 dspj, err, err_max integer,parameter :: i_eng = 52 real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) @@ -1347,8 +1346,8 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & reHII, reHeII1, reHeII2, reHeIII, brem, edot, & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, & hdlte, hdlow, cieco, anydust, itmask_nr, - & itmask_metal, itr, imp_eng, nsp, isp, - & jsp, id, dspj, err, err_max, dsp, dsp0, dsp1, + & itmask_metal, itr, imp_eng, + & dspj, err, err_max, dsp, dsp0, dsp1, & dspdot, dspdot1, ddsp, der & ) diff --git a/src/clib/step_rate_newton_raphson.F b/src/clib/step_rate_newton_raphson.F index 74556ab7..de1e339d 100644 --- a/src/clib/step_rate_newton_raphson.F +++ b/src/clib/step_rate_newton_raphson.F @@ -87,8 +87,8 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, & reHII, reHeII1, reHeII2, reHeIII, brem, edot, & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, & hdlte, hdlow, cieco, anydust, itmask_nr, - & itmask_metal, itr, imp_eng, nsp, isp, - & jsp, id, dspj, err, err_max, dsp, dsp0, dsp1, + & itmask_metal, itr, imp_eng, + & dspj, err, err_max, dsp, dsp0, dsp1, & dspdot, dspdot1, ddsp, der & ) @@ -330,8 +330,9 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, integer itr, imp_eng(in) ! Local variable integer itr_time -! Arguments (that could probably be converted to local variables) integer nsp, isp, jsp, id + +! Arguments (that could probably be converted to local variables) real*8 dspj, err, err_max integer,parameter :: i_eng = 52 real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) From ac1be72dcc91a16740f3579075b3494d179de0a6 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Fri, 13 Dec 2024 10:55:26 -0500 Subject: [PATCH 149/151] converting a bunch more variables so that they are local variables of step_rate_newton_raphson.F --- src/clib/solve_rate_cool_g.F | 9 +-------- src/clib/step_rate_newton_raphson.F | 9 +++------ 2 files changed, 4 insertions(+), 14 deletions(-) diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 499fb228..8f1b20bd 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -545,11 +545,6 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, MASK_TYPE itmask_tmp(in), itmask_nr(in) MASK_TYPE itmask_metal(in) integer itr, imp_eng(in) - real*8 dspj, err, err_max - integer,parameter :: i_eng = 52 - real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) - & , dspdot(i_eng), dspdot1(i_eng) - & , ddsp(i_eng), der(i_eng,i_eng) ! !\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\///////////////////////////////// @@ -1346,9 +1341,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & reHII, reHeII1, reHeII2, reHeIII, brem, edot, & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, & hdlte, hdlow, cieco, anydust, itmask_nr, - & itmask_metal, itr, imp_eng, - & dspj, err, err_max, dsp, dsp0, dsp1, - & dspdot, dspdot1, ddsp, der + & itmask_metal, itr, imp_eng & ) endif ! if (ispecies .gt. 0) then diff --git a/src/clib/step_rate_newton_raphson.F b/src/clib/step_rate_newton_raphson.F index de1e339d..5e0c7063 100644 --- a/src/clib/step_rate_newton_raphson.F +++ b/src/clib/step_rate_newton_raphson.F @@ -87,9 +87,7 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, & reHII, reHeII1, reHeII2, reHeIII, brem, edot, & hyd01k, h2k01, vibh, roth, rotl, gpldl, gphdl, & hdlte, hdlow, cieco, anydust, itmask_nr, - & itmask_metal, itr, imp_eng, - & dspj, err, err_max, dsp, dsp0, dsp1, - & dspdot, dspdot1, ddsp, der + & itmask_metal, itr, imp_eng & ) ! PURPOSE: @@ -331,15 +329,14 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, ! Local variable integer itr_time integer nsp, isp, jsp, id - -! Arguments (that could probably be converted to local variables) real*8 dspj, err, err_max integer,parameter :: i_eng = 52 +! There may be an argument for allocating the following at a higher +! level function, but we will leave that for after transcription real*8 dsp(i_eng), dsp0(i_eng), dsp1(i_eng) & , dspdot(i_eng), dspdot1(i_eng) & , ddsp(i_eng), der(i_eng,i_eng) -! The following are all local variables ! (In the future, we may want to reconsider when/how we allocate ! the following 3 variables) integer,allocatable :: idsp(:) From 41645e3e78ef2ad519a80d34f557d0e78d3d8eae Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Mon, 16 Dec 2024 10:52:07 -0500 Subject: [PATCH 150/151] fixing a few bugs related to inconsistent array shapes. --- src/clib/lookup_cool_rates0d.F | 2 +- src/clib/solve_rate_cool_g.F | 2 +- src/clib/step_rate_newton_raphson.F | 6 +++--- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/clib/lookup_cool_rates0d.F b/src/clib/lookup_cool_rates0d.F index 53bd6e07..a09b6f51 100644 --- a/src/clib/lookup_cool_rates0d.F +++ b/src/clib/lookup_cool_rates0d.F @@ -384,7 +384,7 @@ subroutine lookup_cool_rates0d(dtit, & , SN0_kpFeS(gr_Size,SN0_N), SN0_kpAl2O3(gr_Size,SN0_N) & , SN0_kpreforg(gr_Size,SN0_N) & , SN0_kpvolorg(gr_Size,SN0_N), SN0_kpH2Oice(gr_Size,SN0_N) - real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + real*8 h2dustSa(nratec * ndratec), h2dustCa(nratec * ndratec) real*8 grogra(nratec) real*8 kdSiM , kdFeM , kdMg2SiO4 & , kdMgSiO3 , kdFe3O4 , kdAC diff --git a/src/clib/solve_rate_cool_g.F b/src/clib/solve_rate_cool_g.F index 8f1b20bd..cf71f940 100644 --- a/src/clib/solve_rate_cool_g.F +++ b/src/clib/solve_rate_cool_g.F @@ -516,7 +516,7 @@ subroutine solve_rate_cool_g(icool, d, e, u, v, w, de, & , kz40(in), kz41(in), kz42(in), kz43(in), kz44(in) & , kz45(in), kz46(in), kz47(in), kz48(in), kz49(in) & , kz50(in), kz51(in), kz52(in), kz53(in), kz54(in) - real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + real*8 h2dustSa(nratec * ndratec), h2dustCa(nratec * ndratec) real*8 grogra(nratec) real*8 kdSiM(in), kdFeM(in), kdMg2SiO4(in) & , kdMgSiO3(in), kdFe3O4(in), kdAC(in) diff --git a/src/clib/step_rate_newton_raphson.F b/src/clib/step_rate_newton_raphson.F index 5e0c7063..9b5992bb 100644 --- a/src/clib/step_rate_newton_raphson.F +++ b/src/clib/step_rate_newton_raphson.F @@ -302,7 +302,7 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, real*8 h2dust(in), ncrn(in), ncrd1(in), ncrd2(in) - real*8 h2dustSa(nratec, ndratec), h2dustCa(nratec, ndratec) + real*8 h2dustSa(nratec*ndratec), h2dustCa(nratec*ndratec) real*8 grogra(nratec) ! grain temperature real*8 tSiM(in), tFeM(in), tMg2SiO4(in) @@ -599,7 +599,7 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), & iTfloor, Tfloor_scalar, Tfloor(i,j,k), - & iisrffield, isrf_habing, + & iisrffield, isrf_habing(i,j,k), & ithreebody, anydust, iH2shield, & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, @@ -735,7 +735,7 @@ subroutine step_rate_newton_raphson(icool, d, e, u, v, w, de, HI, & metDataSize, metCooling, metHeating, clnew, & iVheat, iMheat, Vheat(i,j,k), Mheat(i,j,k), & iTfloor, Tfloor_scalar, Tfloor(i,j,k), - & iisrffield, isrf_habing, + & iisrffield, isrf_habing(i,j,k), & ithreebody, anydust, iH2shield, & k1a, k2a, k3a, k4a, k5a, k6a, k7a, k8a, k9a, k10a, & k11a, k12a, k13a, k13dda, k14a, k15a, k16a, From da4c3b5bd7b907e3c14c4ea69c787b60f6303645 Mon Sep 17 00:00:00 2001 From: Matthew Abruzzo Date: Mon, 16 Dec 2024 10:59:04 -0500 Subject: [PATCH 151/151] Correct the declaration of regra in cool_multi_time_g Previously, it was declared as a scalar. I was tipped off to this issue by the fact that `cool1d_multi_g` expected a 1D array. I further confirmed that `solve_rate_cool_g` was passed the exact same array (by checking arg lists within `calculate_cooling_time.c` and `solve_chemistry.c`). --- src/clib/cool_multi_time_g.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/clib/cool_multi_time_g.F b/src/clib/cool_multi_time_g.F index a39a6fa1..d5adb411 100644 --- a/src/clib/cool_multi_time_g.F +++ b/src/clib/cool_multi_time_g.F @@ -162,7 +162,7 @@ subroutine cool_multi_time_g( & ciHeIIa(nratec), reHIIa(nratec), reHeII1a(nratec), & reHeII2a(nratec), reHeIIIa(nratec), brema(nratec), & compa, piHI, piHeI, piHeII, comp_xraya, comp_temp, - & gammaha, isrf, regra, gamma_isrfa, + & gammaha, isrf, regra(nratec), gamma_isrfa, & avgsighi, avgsighei, avgsigheii, & k24, k26 R_PREC DM(in,jn,kn) , HDII(in,jn,kn) , HeHII(in,jn,kn)