Add support for libxc 7.x.x

dftbplus · Dec 6, 2024 · 85b218c · 85b218c
1 parent ba256b3
commit 85b218c
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Showing 5 changed files with 22 additions and 2 deletions.
diff --git a/cmake/SkProgsUtils.cmake b/cmake/SkProgsUtils.cmake
@@ -55,6 +55,8 @@ function (skprogs_add_fypp_defines fyppflags)
     list(APPEND _fyppflags -DWITH_MPI)
   endif()
 
+  list(APPEND _fyppflags -DLIBXC_VERSION_MAJOR="${Libxc_VERSION_MAJOR}")
+
   set(${fyppflags} ${_fyppflags} PARENT_SCOPE)
 
 endfunction()

diff --git a/common/include/common.fypp b/common/include/common.fypp
@@ -15,6 +15,7 @@
 #:set DEBUG = getvar('DEBUG', 0)
 #:set WITH_ASSERT = defined('WITH_ASSERT') or DEBUG > 0
 #:set WITH_MPI = defined('WITH_MPI')
+#:set LIBXC_VERSION_MAJOR = getvar('LIBXC_VERSION_MAJOR')
 
 
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

diff --git a/sktwocnt/lib/twocnt.F90 b/sktwocnt/lib/twocnt.F90
@@ -30,10 +30,17 @@ module twocnt
 
   use, intrinsic :: iso_c_binding, only : c_size_t
 
+#:if LIBXC_VERSION_MAJOR == 6
   use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_vxc,&
       & xc_f03_gga_vxc, XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW, XC_GGA_X_PBE, XC_GGA_C_PBE,&
       & XC_GGA_X_B88, XC_GGA_C_LYP, XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP,&
       & XC_HYB_GGA_XC_CAMY_B3LYP, XC_UNPOLARIZED, xc_f03_func_set_ext_params
+#:elif LIBXC_VERSION_MAJOR == 7
+  use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_vxc,&
+      & xc_f03_gga_vxc, xc_f03_func_set_ext_params, XC_UNPOLARIZED
+  use xc_f03_funcs_m, only : XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW, XC_GGA_X_PBE, XC_GGA_C_PBE,&
+      & XC_GGA_X_B88, XC_GGA_C_LYP, XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP, XC_HYB_GGA_XC_CAMY_B3LYP
+#:endif
 
   implicit none
   private

diff --git a/slateratom/lib/CMakeLists.txt b/slateratom/lib/CMakeLists.txt
@@ -25,7 +25,6 @@ set(sources-f90
   output.f90
   total_energy.f90
   utilities.f90
-  xcfunctionals.f90
   zora_routines.f90)
 
 set(sources-fpp
@@ -34,7 +33,8 @@ set(sources-fpp
   confinement.F90
   input.F90
   lapackroutines.F90
-  simplemixer.F90)
+  simplemixer.F90
+  xcfunctionals.F90)
 
 skprogs_preprocess("${FYPP}" "${fypp_flags}" "F90" "f90" "${sources-fpp}" sources-f90-preproc)
 

diff --git a/slateratom/lib/xcfunctionals.f90 → slateratom/lib/xcfunctionals.F90 b/slateratom/lib/xcfunctionals.f90 → slateratom/lib/xcfunctionals.F90
@@ -1,14 +1,24 @@
+#:include 'common.fypp'
+
 !> Module related to supported xc-functionals of the slateratom code.
 module xcfunctionals
 
   use, intrinsic :: iso_c_binding, only : c_size_t
   use common_accuracy, only : dp
   use common_constants, only : rec4pi
   use utilities, only : zeroOutCpotOfEmptyDensitySpinChannels
+#:if LIBXC_VERSION_MAJOR == 6
   use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_exc_vxc,&
       & xc_f03_gga_exc_vxc, xc_f03_func_set_ext_params, XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW,&
       & XC_GGA_X_PBE, XC_GGA_X_B88, XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP,&
       & XC_HYB_GGA_XC_CAMY_B3LYP, XC_GGA_C_PBE, XC_GGA_C_LYP, XC_POLARIZED
+#:elif LIBXC_VERSION_MAJOR == 7
+  use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_exc_vxc,&
+      & xc_f03_gga_exc_vxc, xc_f03_func_set_ext_params, XC_POLARIZED
+  use xc_f03_funcs_m, only : XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW, XC_GGA_X_PBE, XC_GGA_X_B88,&
+      & XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP, XC_HYB_GGA_XC_CAMY_B3LYP, XC_GGA_C_PBE,&
+      & XC_GGA_C_LYP
+#:endif
 
   implicit none
   private