Version 5.2.0, Revision 23241, Hash 2243a00

MODIFIED *  configure include/version/version.m4 bse/K_kernel.F bse/K_solvers.F

Changes:
- [yambo] New mode, controlled with "write_all_steps" is activated also
  in presence of solvers. In such case, during the calculation of the
  kernel the blocks are not kept in memory, and only later, when
  entering the solver, the whole kernel is loaded into memory

Patch sent by:  Davide Sangalli <davide.sangalli@gmail.com>

configure

@@ -1,6 +1,6 @@
 #! /bin/sh
 # Guess values for system-dependent variables and create Makefiles.
-# Generated by GNU Autoconf 2.71 for Yambo 5.2.0 r.23240 h.89334754e0.
+# Generated by GNU Autoconf 2.71 for Yambo 5.2.0 r.23241 h.2243a00016.
 #
 # Report bugs to <yambo@yambo-code.org>.
 #
@@ -610,8 +610,8 @@ MAKEFLAGS=
 # Identity of this package.
 PACKAGE_NAME='Yambo'
 PACKAGE_TARNAME='yambo'
-PACKAGE_VERSION='5.2.0 r.23240 h.89334754e0'
-PACKAGE_STRING='Yambo 5.2.0 r.23240 h.89334754e0'
+PACKAGE_VERSION='5.2.0 r.23241 h.2243a00016'
+PACKAGE_STRING='Yambo 5.2.0 r.23241 h.2243a00016'
 PACKAGE_BUGREPORT='yambo@yambo-code.org'
 PACKAGE_URL=''
 
@@ -1600,7 +1600,7 @@ 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 5.2.0 r.23240 h.89334754e0 to adapt to many kinds of systems.
+\`configure' configures Yambo 5.2.0 r.23241 h.2243a00016 to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1666,7 +1666,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23240 h.89334754e0:";;
+     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23241 h.2243a00016:";;
    esac
   cat <<\_ACEOF
 
@@ -1876,7 +1876,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 5.2.0 r.23240 h.89334754e0
+Yambo configure 5.2.0 r.23241 h.2243a00016
 generated by GNU Autoconf 2.71
 
 Copyright (C) 2021 Free Software Foundation, Inc.
@@ -2505,7 +2505,7 @@ 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 5.2.0 r.23240 h.89334754e0, which was
+It was created by Yambo $as_me 5.2.0 r.23241 h.2243a00016, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   $ $0$ac_configure_args_raw
@@ -3263,8 +3263,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23240"
-SHASH="89334754e0"
+SREVISION="23241"
+SHASH="2243a00016"
 
 
 
@@ -16578,7 +16578,7 @@ 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 5.2.0 r.23240 h.89334754e0, which was
+This file was extended by Yambo $as_me 5.2.0 r.23241 h.2243a00016, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -16642,7 +16642,7 @@ ac_cs_config_escaped=`printf "%s\n" "$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 5.2.0 r.23240 h.89334754e0
+Yambo config.status 5.2.0 r.23241 h.2243a00016
 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, 5.2.0 r.23240 h.89334754e0, yambo@yambo-code.org)
+AC_INIT(Yambo, 5.2.0 r.23241 h.2243a00016, yambo@yambo-code.org)
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23240"
-SHASH="89334754e0"
+SREVISION="23241"
+SHASH="2243a00016"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

src/bse/K_kernel.F

@@ -10,7 +10,6 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
  ! K = <2V-W> for n_spin=1; K=<V-W> for n_spin>1
  !
  use pars,          ONLY:SP,schlen,pi,cZERO,cI
- use drivers,       ONLY:l_bss
  use LOGO,          ONLY:pickup_a_random
  use drivers,       ONLY:l_bs_fxc,l_tddft,l_rim_w
  use frequency,     ONLY:w_samp
@@ -33,12 +32,12 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
 &                        BS_K_dim,BS_K_is_ALDA,BS_cpl_K_exchange,&
 &                        BS_cpl_K_corr,K_EXCH_collision,K_CORR_collision,&
 &                        WF_phase,n_BS_blks,BS_blk,BS_T_grp,BSK_IO_mode,BSK_IO_sum_value,&
-&                        BS_nT_grps,BS_blks_free,l_BS_ares_from_res,&
+&                        BS_nT_grps,BS_blks_free,l_BS_ares_from_res,BS_K_has_been_calculated_loaded,&
 &                        l_BSE_minimize_memory,l_BSE_restart,l_BSE_kernel_complete,&
 &                        BS_perturbative_SOC,BS_K_cutoff,BS_max_val,l_BS_magnons
  use collision_el,  ONLY:elemental_collision_free
  use IO_int,        ONLY:io_control
- use IO_m,          ONLY:REP,OP_WR,RD,WR_CL,OP_APP,deliver_IO_error_message,WR
+ use IO_m,          ONLY:REP,OP_WR,RD,WR,WR_CL,OP_APP,io_BS_K,deliver_IO_error_message
  use TDDFT,         ONLY:FXC_K_diagonal,F_xc_gspace,FXC_n_g_corr,io_BS_Fxc, &
 &                        FXC_mode,tddft_wf_t,l_Fxc_from_Vxc
  use xc_functionals,ONLY:V_xc,F_xc,F_xc_mat,magn,XC_potential_driver
@@ -396,7 +395,7 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
      !
      if (BS_blk_done(i_block)) m_steps=m_steps-i_steps
      !
-     if (.not. (l_bss.or.l_partial_kernel_loaded) ) then
+     if ( (.not.l_partial_kernel_loaded) .and. io_BS_K .and. l_write_kernel_step) then
        !
        if (BS_blk_done(i_block) .or. BS_blk_todo) call K_block_free(i_block)
        !
@@ -463,7 +462,7 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
      if(l_partial_kernel_loaded.and.l_write_kernel) then
        call io_control(ACTION=WR,ID=ID)
        call io_BS_PAR_block(iq,i_block,ID,"full")
-       if (.not.l_bss) call K_block_free(i_block)
+       if (io_BS_K.and.l_write_kernel_step) call K_block_free(i_block)
      endif
 #endif
      cycle
@@ -810,7 +809,7 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
      call io_control(ACTION=WR,COM=REP,SEC=(/i_block+1/),ID=ID)
      io_BS_err=io_BS(iq,X,ID)
 #endif
-     if (.not.l_bss) call K_block_free(i_block)
+     if (io_BS_K.and.l_write_kernel_step) call K_block_free(i_block)
    endif
    !
    call live_timing(steps=i_steps)
@@ -876,6 +875,8 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
  call io_control(ACTION=WR_CL,COM=REP,ID=ID_head)
  call io_control(ACTION=WR_CL,COM=REP,ID=ID)
  call io_BS_PAR_free(ID_head,ID,"full",.true.)
+ ! In this mode the blocks are written to disk after each step and the memory is freed
+ if (io_BS_K.and.l_write_kernel_step) BS_K_has_been_calculated_loaded=.false.
 #else
  call io_control(ACTION=WR_CL,COM=REP,SEC=(/n_BS_blks+2/),ID=ID)
  io_BS_err=io_BS(iq,X,ID)

src/bse/K_solvers.F

@@ -31,9 +31,14 @@ subroutine K_solvers(iq,Ken,Xk,q,X_static,W_bss)
  type(w_samp) ::W_bss
  integer      ::iq
  !
- ! Check first if the BS database has been calculated/loaded in K.F
+ integer :: ID(3)
+ logical :: l_partial_kernel_loaded
  !
- if (.not. BS_K_has_been_calculated_loaded ) return
+ ! If the BS database was not loaded in memory, call K_restart
+ !
+ if (.not. BS_K_has_been_calculated_loaded ) call K_restart(iq,X_static,ID(1),ID(2),ID(3),l_partial_kernel_loaded)
+ !
+ if (.not. BS_K_has_been_calculated_loaded ) call error("Something went wrong in K_restart, cannot proceed with solver")
  !
  call section('-','BSE solver(s) @q'//trim(intc(iq)))
  !