Phys gw from bare h

configure

@@ -1,6 +1,6 @@
 #! /bin/sh
 # Guess values for system-dependent variables and create Makefiles.
-# Generated by GNU Autoconf 2.71 for Yambo 5.3.0 r.23898 h.e44de9bd09.
+# Generated by GNU Autoconf 2.71 for Yambo 5.3.0 r.23899 h.f567993115.
 #
 # Report bugs to <[email protected]>.
 #
@@ -610,8 +610,8 @@ MAKEFLAGS=
 # Identity of this package.
 PACKAGE_NAME='Yambo'
 PACKAGE_TARNAME='yambo'
-PACKAGE_VERSION='5.3.0 r.23898 h.e44de9bd09'
-PACKAGE_STRING='Yambo 5.3.0 r.23898 h.e44de9bd09'
+PACKAGE_VERSION='5.3.0 r.23899 h.f567993115'
+PACKAGE_STRING='Yambo 5.3.0 r.23899 h.f567993115'
 PACKAGE_BUGREPORT='[email protected]'
 PACKAGE_URL=''
 
@@ -1659,7 +1659,7 @@ if test "$ac_init_help" = "long"; then
   # Omit some internal or obsolete options to make the list less imposing.
   # This message is too long to be a string in the A/UX 3.1 sh.
   cat <<_ACEOF
-\`configure' configures Yambo 5.3.0 r.23898 h.e44de9bd09 to adapt to many kinds of systems.
+\`configure' configures Yambo 5.3.0 r.23899 h.f567993115 to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1725,7 +1725,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 5.3.0 r.23898 h.e44de9bd09:";;
+     short | recursive ) echo "Configuration of Yambo 5.3.0 r.23899 h.f567993115:";;
    esac
   cat <<\_ACEOF
 
@@ -1967,7 +1967,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 5.3.0 r.23898 h.e44de9bd09
+Yambo configure 5.3.0 r.23899 h.f567993115
 generated by GNU Autoconf 2.71
 
 Copyright (C) 2021 Free Software Foundation, Inc.
@@ -2596,7 +2596,7 @@ cat >config.log <<_ACEOF
 This file contains any messages produced by compilers while
 running configure, to aid debugging if configure makes a mistake.
 
-It was created by Yambo $as_me 5.3.0 r.23898 h.e44de9bd09, which was
+It was created by Yambo $as_me 5.3.0 r.23899 h.f567993115, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   $ $0$ac_configure_args_raw
@@ -3354,8 +3354,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="5"
 SSUBVERSION="3"
 SPATCHLEVEL="0"
-SREVISION="23898"
-SHASH="e44de9bd09"
+SREVISION="23899"
+SHASH="f567993115"
 
 
 
@@ -17784,7 +17784,7 @@ cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
 # report actual input values of CONFIG_FILES etc. instead of their
 # values after options handling.
 ac_log="
-This file was extended by Yambo $as_me 5.3.0 r.23898 h.e44de9bd09, which was
+This file was extended by Yambo $as_me 5.3.0 r.23899 h.f567993115, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -17848,7 +17848,7 @@ ac_cs_config_escaped=`printf "%s\n" "$ac_cs_config" | sed "s/^ //; s/'/'\\\\\\\\
 cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
 ac_cs_config='$ac_cs_config_escaped'
 ac_cs_version="\\
-Yambo config.status 5.3.0 r.23898 h.e44de9bd09
+Yambo config.status 5.3.0 r.23899 h.f567993115
 configured by $0, generated by GNU Autoconf 2.71,
   with options \\"\$ac_cs_config\\"
 

include/version/version.m4

@@ -1,9 +1,9 @@
-AC_INIT(Yambo, 5.3.0 r.23898 h.e44de9bd09, [email protected])
+AC_INIT(Yambo, 5.3.0 r.23899 h.f567993115, [email protected])
 SVERSION="5"
 SSUBVERSION="3"
 SPATCHLEVEL="0"
-SREVISION="23898"
-SHASH="e44de9bd09"
+SREVISION="23899"
+SHASH="f567993115"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

interfaces/int_modules/mod_com2y.F

@@ -16,7 +16,7 @@ module mod_com2y
  logical :: force_noSYMM
  logical :: artificial_spin_pol
  logical :: verboseIO
- logical :: write_Vloc_Vnl
+ logical :: force_noPseudo
  !
  integer :: ng_vec_abinit, wf_nb_io_user
  !
@@ -48,7 +48,7 @@ subroutine interface_presets(in_string)
      force_noWFs          =index(in_string,'nowf')>0
      artificial_spin_pol  =index(in_string,'dupl')>0
      verboseIO            =index(in_string,'verb')>0
-     write_Vloc_Vnl       =index(in_string,'pseu')>0
+     force_noPseudo       =index(in_string,'nops')>0
      !
      alat_mult_factor=1.
      wf_nb_io_user=0

interfaces/p2y/mod_p2y.F

@@ -14,7 +14,7 @@ module P2Ym
  use pars,                  ONLY : lchlen,SP,DP,rZERO
  use electrons,             ONLY : levels
  use R_lattice,             ONLY : bz_samp
- use mod_com2y,             ONLY : verboseIO,write_Vloc_Vnl
+ use mod_com2y,             ONLY : verboseIO,force_noPseudo
  use parallel_m,            ONLY : myid
  use parallel_int,          ONLY : PP_bcast   
  use units,                 ONLY : Da2AU
@@ -851,8 +851,9 @@ subroutine get_xc
       if (ierr/=0) call errore('qexml_read_xc','IOTK error',abs(ierr))
       !
       if (trim(pw_dft)=="B3LYP") call warning('For a full compatible B3LYP calculation consider to use input_dft=B3LYP-V1R')
-      if (pw_lda_plus_u.and..not.write_Vloc_Vnl) then
-        call error(' DFT+U. Rerun p2y with "-p" flag and use the BareHfromScratch flag for GW runs.')
+      if (pw_lda_plus_u) then
+        if (force_noPseudo) call error(' DFT+U. Rerun p2y without "-p" flag.')
+        call warning(' DFT+U. Use the BareHfromScratch flag in input for GW runs.')
       endif
       GS_xc_FUNCTIONAL = XC_yamboID('pwscf_',pw_func=pw_dft)
       if (GS_xc_FUNCTIONAL.eq.XC_HYB_GGA_XC_GAUPBE*XC_FACTOR) then
@@ -892,8 +893,9 @@ subroutine get_xc
       if (ierr/=0) call errore('qexsd_read_xc','fmt error',abs(ierr))
       !
       if (trim(pw_dft)=="B3LYP") call warning('For a full compatible B3LYP calculation consider to use input_dft=B3LYP-V1R')
-      if (pw_lda_plus_u.and..not.write_Vloc_Vnl) then
-        call error(' DFT+U. Rerun p2y with "-p" flag and use the BareHfromScratch flag for GW runs.')
+      if (pw_lda_plus_u) then
+        if (force_noPseudo) call error(' DFT+U. Rerun p2y without "-p" flag.')
+        call warning(' DFT+U. Use the BareHfromScratch flag in input for GW runs.')
       endif
       GS_xc_FUNCTIONAL = XC_yamboID('pwscf_',pw_func=pw_dft)
       if (GS_xc_FUNCTIONAL.eq.XC_HYB_GGA_XC_GAUPBE*XC_FACTOR) then

interfaces/p2y/p2y_pseudo.F

@@ -18,11 +18,11 @@ subroutine p2y_pseudo(k)
  use wave_func,             ONLY:wf_ng
  use pseudo,                ONLY:PP_alloc_PWscf,PP_free,pp_n_l_comp,     &
 &                                pp_n_l_times_proj_max,pp_n_l_max,pp_table,&
-&                                PP_nlcc_alloc,PP_nlcc_free
+&                                PP_nlcc_alloc,PP_nlcc_free,pp_is_uspp
  use IO_int,                ONLY:io_control
  use IO_m,                  ONLY:OP_WR_CL,OP_APP_CL,REP
  use read_pseudo_mod,       ONLY:readpp
- use mod_com2y,             ONLY:write_Vloc_Vnl
+ use mod_com2y,             ONLY:force_noPseudo
  use pw_data,               ONLY:ngm_,nsp_
  use vlocal,                ONLY:vloc_yambo
  !
@@ -42,7 +42,7 @@ subroutine p2y_pseudo(k)
  !
  integer, external :: io_KB_pwscf
  integer, external :: io_NLCC_pwscf
- integer, external :: io_USPP_pwscf
+ integer, external :: io_VPRJ_pwscf
  integer, external :: io_VLOC_pwscf
  !
  interface
@@ -79,7 +79,7 @@ end subroutine fill_basis_rho
  l_Vnl=.true.
  if( all(atoms%pseudo(:)%nbeta==0) ) l_Vnl=.false. 
  !
- if(.not.l_Vnl.and..not.write_Vloc_Vnl) return
+ if((.not.l_Vnl).and.force_noPseudo) return
  !
  if(l_Vnl) then
    !
@@ -139,34 +139,31 @@ end subroutine fill_basis_rho
    call warning(' Pseudo-potentials contain only local part!! ')
  endif
  !
- ! write USPP data
+ ! write pseudo-potential data
  !
  call qe_pseudo_init()
  call readpp(input_dft)
+ !
+ pp_is_uspp=any(atoms%pseudo(:)%is_uspp)
+#ifndef _USPP
+ if ( pp_is_uspp ) call error("[PPs] Ultrasoft PP not supported")
+#endif
  !
  call pre_init()
  call allocate_nlpot()
- ! [FP]
- if ( any(atoms%pseudo(:)%is_uspp) .or. write_Vloc_Vnl ) then
+ !
+ if ( .not. force_noPseudo ) then
    !
-#ifndef _USPP
-   if (.not. write_Vloc_Vnl) call error("[PPs] Ultrasoft PP not supported")
-#endif
-   ! [FP]
    call init_us_1()
    !
-   if (write_Vloc_Vnl) then
-     !
-     allocate(vloc_yambo(ngm_,nsp_))
-     call set_vloc_yambo()
-     !
-     call io_control(ACTION=OP_WR_CL,COM=REP,SEC=(/1/),ID=ID_vloc)
-     io_err = io_VLOC_pwscf(ID_vloc)
-     !
-   endif
+   allocate(vloc_yambo(ngm_,nsp_))
+   call set_vloc_yambo()
+   !
+   call io_control(ACTION=OP_WR_CL,COM=REP,SEC=(/1/),ID=ID_vloc)
+   io_err = io_VLOC_pwscf(ID_vloc)
    !
    call io_control(ACTION=OP_WR_CL,COM=REP,SEC=(/1/),ID=ID)
-   io_err=io_USPP_pwscf(ID)
+   io_err=io_VPRJ_pwscf(ID)
    !
    !call PP_uspp_free()
    !

src/dipoles/DIPOLE_setup.F

@@ -80,11 +80,12 @@ subroutine DIPOLE_setup(Dip)
  !
  ! If we have additional nonlocal contributions such as Hubbard U,
  ! we need to switch to the covariant approach to capture them
+ ! 2024/04/10 DS: check should be changed, checking for lda+U, and not for l_Hbare
  if (l_Hbare.and..not.STRING_same(Dip%approach,"Covariant")) then
    if(exp_user) then
-     call warning(' Dipoles approach should be Covariant for BareH calculations')
+     call warning(' Covariant dipoles should be used since the Hamiltonian contains U non local projectors')
    else
-     call warning(' Dipoles approach forced to Covariant for BareH calculations')
+     call warning(' Covariant forced, since Hamiltonian contains U non local projectors')
      Dip%approach="Covariant"
    endif
  endif

src/driver/options_interfaces.c

@@ -71,10 +71,10 @@ void options_interfaces(struct options_struct options[],int *i_opt)
  options[*i_opt].yambo_string="dupl";
  options[*i_opt].section="Interface";
  *i_opt=*i_opt+1;
- options[*i_opt].short_desc="Write V_loc and V_nl";
- options[*i_opt].long_opt="pseudofull";
+ options[*i_opt].short_desc="Force no pseudopotential";
+ options[*i_opt].long_opt="nopseudo";
  options[*i_opt].short_opt='p';
  options[*i_opt].bin="p2y";
- options[*i_opt].yambo_string="pseu";
+ options[*i_opt].yambo_string="nops";
  options[*i_opt].section="Interface";
 };

src/hamiltonian/Bare_Hamiltonian_as_E_ks_minus_Vxc.F

@@ -3,18 +3,19 @@
 !
 ! Copyright (C) 2009 The Yambo Team
 !
-! Authors (see AUTHORS file for details): DV DS
+! Authors (see AUTHORS file for details): DV DS FP
 !
 subroutine Bare_Hamiltonian_as_E_ks_minus_Vxc(E,Xk,k)
  !
- use pars,           ONLY:cZERO
+ use pars,           ONLY:cZERO,schlen,lchlen
  use electrons,      ONLY:levels,n_sp_pol,spin,n_spin
  use QP_m,           ONLY:QP_nk,QP_Vxc,QP_n_states
  use hamiltonian,    ONLY:Hzero,E_reference,V_hartree_sc,rho_n,magn_n,V_xc_sc,&
 &                         H_ref_bands,WF_G_max,WF_Go_indx
  use parallel_m,     ONLY:PAR_IND_WF_k,PAR_IND_WF_linear
  use parallel_int,   ONLY:PP_redux_wait
  use wave_func,      ONLY:WF
+ use com,            ONLY:msg,of_open_close
  use R_lattice,      ONLY:bz_samp,nkibz
  use xc_functionals, ONLY:V_xc
  use interfaces,     ONLY:el_density_and_current,el_magnetization,WF_load
@@ -38,16 +39,30 @@ subroutine Bare_Hamiltonian_as_E_ks_minus_Vxc(E,Xk,k)
  !
  ! Work space
  !
- integer     :: ik,ib,i_sp_pol,WFbands(2)
+ integer     :: ik,ib,i_sp_pol,WFbands(2),ib1,ib2
+ logical     :: l_write_Hsc
+ character(schlen) :: Hsc_file,headings(6),msg_format
+ character(lchlen) :: msg_to_dump
  !
  Hzero=cZERO
  !
  call timing('Bare_Hamiltonian_as_E_ks_minus_Vxc',OPR='start')
  !
- ! [DEBUG>]
- open(1, file='REF_Hbare_real.dat')
- open(2, file='REF_Hbare_imag.dat')
- ! [<DEBUG]
+ l_write_Hsc=.false.  
+ call parser('WriteHsc',l_write_Hsc) ! write Hamiltonian on file only for testing purpose 
+ !
+ if(l_write_Hsc) then
+   Hsc_file='H_sc'
+   call of_open_close(Hsc_file,'ot')
+   call msg('o '//Hsc_file,'#')
+   call msg('o '//Hsc_file,'# H-Bare Hamiltonian from Eks - Vxc ') 
+   call msg('o '//Hsc_file,'#')
+   headings=(/'is_pol','kpt   ','bnd1  ','bnd2  ','Re[H] ','Img[H]'/)
+   call msg('o '//Hsc_file,'#',headings,INDENT=0,USE_TABS=.TRUE.)
+   call msg('o '//Hsc_file,'#')
+   msg_format='(t006,i7,t025,i7,t044,i7,t063,i7,t082,f16.10,t101,f16.10)'
+ endif
+ !
 #if defined _SC
  !
  if (l_sc_magnetic) then
@@ -141,16 +156,16 @@ subroutine Bare_Hamiltonian_as_E_ks_minus_Vxc(E,Xk,k)
      !
      call V_qp_basis_to_H(ik,i_sp_pol,-QP_Vxc,Hzero(:,:,ik,i_sp_pol))
      !
-     ! [DEBUG>]
-     write (*,*) "H_bare (ik,i_sp_pol) ",ik,i_sp_pol
-     write(1,*) "#Re H_bare (ik,i_sp_pol) ",ik,i_sp_pol
-     write(2,*) "#Im H_bare (ik,i_sp_pol) ",ik,i_sp_pol
-     do ib=H_ref_bands(1),H_ref_bands(2)
-       write(*,*) Hzero(ib,:,ik,i_sp_pol)
-       write(1,*) real (Hzero(ib,:,ik,i_sp_pol))
-       write(2,*) aimag(Hzero(ib,:,ik,i_sp_pol))
-     enddo
-     ! [<DEBUG]
+     if(l_write_Hsc) then
+       do ib1=H_ref_bands(1),H_ref_bands(2)
+         do ib2=H_ref_bands(1),H_ref_bands(2)
+           write(msg_to_dump,msg_format) i_sp_pol,ik,ib1,ib2,&
+&             real(Hzero(ib1,ib2,ik,i_sp_pol)),aimag(Hzero(ib1,ib2,ik,i_sp_pol))
+           call msg('o '//Hsc_file,msg_to_dump)
+         enddo
+       enddo
+     endif
+     !
    enddo
    !
  enddo
@@ -166,15 +181,13 @@ subroutine Bare_Hamiltonian_as_E_ks_minus_Vxc(E,Xk,k)
  endif
  !
 #endif
+ !
+ if(l_write_Hsc) call of_open_close(Hsc_file)
  !
  YAMBO_FREE(QP_Vxc)
  !
  call PP_redux_wait(Hzero)
  !
- close(2)
- close(1)
- write (*,*) "End of Bare Hamiltonian as E_ks-V_xc "
- !
  call timing('Bare_Hamiltonian_as_E_ks_minus_Vxc',OPR='stop')
  !
 end subroutine Bare_Hamiltonian_as_E_ks_minus_Vxc