Version 5.2.0, Revision 23240, Hash 8933475

MODIFIED *  configure include/version/version.m4 bse/K_blocks.F bse/K_kernel.F interface/INIT_load.F io_parallel/io_BS_PAR_block.F io_parallel/io_BS_PAR_init.F modules/mod_BS.F

Changes:
- [yambo] For runs where the BSE matrix is only constructed, e.g. no
  solver, the BS_blk(iB)%mat are allocated and de-allocated withing the loops
  over blocks. This saves a lot of memory if used together with the new
  I/O mode BSKIOmode="write_all_steps"

Patch sent by:  Davide Sangalli <[email protected]>

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.23180 h.e1699b65ed.
+# Generated by GNU Autoconf 2.71 for Yambo 5.2.0 r.23240 h.89334754e0.
 #
 # Report bugs to <[email protected]>.
 #
@@ -610,8 +610,8 @@ MAKEFLAGS=
 # Identity of this package.
 PACKAGE_NAME='Yambo'
 PACKAGE_TARNAME='yambo'
-PACKAGE_VERSION='5.2.0 r.23180 h.e1699b65ed'
-PACKAGE_STRING='Yambo 5.2.0 r.23180 h.e1699b65ed'
+PACKAGE_VERSION='5.2.0 r.23240 h.89334754e0'
+PACKAGE_STRING='Yambo 5.2.0 r.23240 h.89334754e0'
 PACKAGE_BUGREPORT='[email protected]'
 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.23180 h.e1699b65ed to adapt to many kinds of systems.
+\`configure' configures Yambo 5.2.0 r.23240 h.89334754e0 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.23180 h.e1699b65ed:";;
+     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23240 h.89334754e0:";;
    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.23180 h.e1699b65ed
+Yambo configure 5.2.0 r.23240 h.89334754e0
 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.23180 h.e1699b65ed, which was
+It was created by Yambo $as_me 5.2.0 r.23240 h.89334754e0, 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="23180"
-SHASH="e1699b65ed"
+SREVISION="23240"
+SHASH="89334754e0"
 
 
 
@@ -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.23180 h.e1699b65ed, which was
+This file was extended by Yambo $as_me 5.2.0 r.23240 h.89334754e0, 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.23180 h.e1699b65ed
+Yambo config.status 5.2.0 r.23240 h.89334754e0
 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.23180 h.e1699b65ed, [email protected])
+AC_INIT(Yambo, 5.2.0 r.23240 h.89334754e0, [email protected])
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23180"
-SHASH="e1699b65ed"
+SREVISION="23240"
+SHASH="89334754e0"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

src/bse/K_blocks.F

@@ -19,7 +19,7 @@ subroutine K_blocks( )
  !  complex(SP), allocatable      :: mat(:,:)
  !end type BS_block
  !
- use pars,         ONLY:cZERO,SP,IP,IPL
+ use pars,         ONLY:SP,IP,IPL
  use parallel_m,   ONLY:PAR_IND_T_ordered,myid,ncpu,PAR_COM_HOST
  use parallel_int, ONLY:PP_wait,PP_redux_wait,PARALLEL_live_message
  use BS,           ONLY:BS_blk,n_BS_blks,n_BS_blks,BS_K_coupling,BS_T_grp,BS_nT_grps,&
@@ -128,20 +128,6 @@ subroutine K_blocks( )
  ! Allocate the blocks
  !
  YAMBO_PAR_ALLOC_CHECK1(BS_MAT,(/TMP_SIZE/))
- !
- do iB=1,n_BS_blks
-   YAMBO_ALLOC(BS_blk(iB)%mat,(BS_blk(iB)%size(1),BS_blk(iB)%size(2)))
-   allocate(BS_blk(iB)%done(BS_blk(iB)%size(1),BS_blk(iB)%size(2)))
-   BS_blk(iB)%mat=cZERO
-   BS_blk(iB)%done(:,:)="f"
-   if (BS_blk(iB)%coordinate(1)==BS_blk(iB)%coordinate(2)) then
-    diag_size=minval(BS_blk(iB)%size(:))
-    allocate(BS_blk(iB)%table(5,diag_size))
-    allocate(BS_blk(iB)%E(diag_size))
-    BS_blk(iB)%E=-1._SP
-    BS_blk(iB)%table=0
-  endif
-enddo
  !
  ! Live Timing Blocks
  !====================
@@ -170,3 +156,47 @@ subroutine K_blocks( )
  call PARALLEL_live_message("Kernel matrix elements",ENVIRONMENT="Response_T_space",LOADED_r=N_Ts_local,TOTAL_r=N_Ts_total)
  !
 end subroutine
+!
+!
+subroutine K_block_alloc( iB )
+ !
+ use pars,         ONLY:SP,cZERO
+ use BS,           ONLY:BS_blk
+ !
+#include<memory.h>
+ !
+ integer, intent(in) :: iB
+ !
+ integer :: diag_size
+ !
+ YAMBO_ALLOC(BS_blk(iB)%mat,(BS_blk(iB)%size(1),BS_blk(iB)%size(2)))
+ allocate(BS_blk(iB)%done(BS_blk(iB)%size(1),BS_blk(iB)%size(2)))
+ BS_blk(iB)%mat=cZERO
+ BS_blk(iB)%done(:,:)="f"
+ if (BS_blk(iB)%coordinate(1)==BS_blk(iB)%coordinate(2)) then
+   diag_size=minval(BS_blk(iB)%size(:))
+   allocate(BS_blk(iB)%table(5,diag_size))
+   allocate(BS_blk(iB)%E(diag_size))
+   BS_blk(iB)%E=-1._SP
+   BS_blk(iB)%table=0
+ endif
+ !
+end subroutine K_block_alloc
+!
+!
+subroutine K_block_free( iB )
+ !
+ use BS,           ONLY:BS_blk
+ !
+#include<memory.h>
+ !
+ integer, intent(in) :: iB
+ !
+ YAMBO_FREE(BS_blk(iB)%mat)
+ deallocate(BS_blk(iB)%done)
+ if (BS_blk(iB)%coordinate(1)==BS_blk(iB)%coordinate(2)) then
+   deallocate(BS_blk(iB)%table)
+   deallocate(BS_blk(iB)%E)
+ endif
+ !
+end subroutine K_block_free

src/bse/K_kernel.F

@@ -10,6 +10,7 @@ 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
@@ -31,7 +32,7 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
 &                        O_ng,BS_n_g_exch,BS_n_g_fxc,BS_identifier,BS_LiveTiming_steps,&
 &                        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,&
+&                        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,&
 &                        l_BSE_minimize_memory,l_BSE_restart,l_BSE_kernel_complete,&
 &                        BS_perturbative_SOC,BS_K_cutoff,BS_max_val,l_BS_magnons
@@ -89,8 +90,8 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
  complex(SP),   external ::TDDFT_ALDA_eh_space_G_kernel
  complex(SP),   external ::K_exchange_kernel_resonant,K_exchange_kernel_coupling
  !
- logical    :: l_bs_exch,l_bs_corr,l_bs_exch_wf_in_loop,l_bs_tddft_wf_in_loop,l_matrix_init,&
- &             l_load_kernel,l_write_kernel,l_skip_phases,l_std_alg,l_dir_alg,l_tddft_gsum,l_tddft_rsum
+ logical    :: l_bs_exch,l_bs_corr,l_bs_exch_wf_in_loop,l_bs_tddft_wf_in_loop,l_matrix_init,BS_blk_todo,&
+ &             l_load_kernel,l_write_kernel,l_write_kernel_step,l_skip_phases,l_std_alg,l_dir_alg,l_tddft_gsum,l_tddft_rsum
  !
  ! I/O
  !
@@ -289,6 +290,9 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
  l_matrix_init=.true.
  l_load_kernel=.true.
  l_write_kernel=.false.
+ l_write_kernel_step= index(BSK_IO_mode,"write_all_steps")/=0
+ !
+ if (l_write_kernel_step) call warning("Experimental mode, IO at every step. Restart not possible")
  !
  BS_blk_done=.false.
  !
@@ -368,6 +372,8 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
    if (m_steps>0) call live_timing("Loading partial kernel",m_steps)
    !
    do i_block=1,n_BS_blks
+     !
+     if (.not. allocated(BS_blk(i_block)%mat) ) call K_block_alloc(i_block)
      !
      ! Read BS_blk to check if the transition was already computed
      !
@@ -385,17 +391,17 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
      ! check if this block need to be done
      ! skip this block if already done
      !
-     BS_blk_done(i_block)=.true.
-     skip_check: do i_Tp=1,BS_T_grp(i_Tgrp_p)%size
-       do i_Tk=1,BS_T_grp(i_Tgrp_k)%size
-         if (BS_blk(i_block)%done(i_Tk,i_Tp)=="t") cycle
-         BS_blk_done(i_block)=.false.
-         exit skip_check
-       enddo
-     enddo skip_check
+     BS_blk_done(i_block)=all((/BS_blk(i_block)%done=="t"/))
+     BS_blk_todo         =all((/BS_blk(i_block)%done=="f"/))
      !
      if (BS_blk_done(i_block)) m_steps=m_steps-i_steps
      !
+     if (.not. (l_bss.or.l_partial_kernel_loaded) ) then
+       !
+       if (BS_blk_done(i_block) .or. BS_blk_todo) call K_block_free(i_block)
+       !
+     endif
+     !
      call live_timing(steps=i_steps)
      !
    enddo
@@ -457,11 +463,20 @@ 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)
      endif
 #endif
      cycle
    endif
    !
+   if (l_write_kernel_step) then
+     if (iHxc==1) BSK_IO_sum_value=.false.
+     if (iHxc==2) BSK_IO_sum_value=l_bs_exch
+     if (iHxc==3) BSK_IO_sum_value=l_bs_exch.or.BS_K_is_ALDA
+   endif
+   !
+   if (.not. allocated(BS_blk(i_block)%mat) ) call K_block_alloc(i_block)
+   !
    ! Read BS_blk to check if the transition was already computed
    !
    if (BS_LiveTiming_steps>= 0) i_steps=BS_Block_size(i_block)
@@ -787,14 +802,15 @@ subroutine K_kernel(iq,Ken,Xk,q,X,Xw,W_bss)
    !
    if(iHxc==3) call BS_correlation_oscillators_free(i_block,l_std_alg)
    !
-100 if(l_write_kernel) then
+100 if(l_write_kernel.or.l_write_kernel_step) then
 #if defined _PAR_IO
      call io_control(ACTION=WR,ID=ID)
      call io_BS_PAR_block(iq,i_block,ID,"full")
 #else
      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)
    endif
    !
    call live_timing(steps=i_steps)

src/interface/INIT_load.F

@@ -292,7 +292,7 @@ subroutine INIT_load(defs,en,q,k,X,Xw,Dip)
  call it(defs,'FxcMode', '[TDDFT] ("G-XXX" or "R-XXX" with XXX=def/full/cut_Gmax/cut_GmGp") ',FXC_mode,verb_level=V_resp)
  call it(defs,'BSEEhEny','[BSK] Electron-hole energy range',BS_eh_en,E_unit,verb_level=V_resp)
  call it(defs,'BSKCut',  '[BSK] Cutoff on the BSE Kernel, 0=full 1=none',BS_K_cutoff,verb_level=V_resp)
- call it(defs,'BSKIOmode','[BSK] ("1D_linear"/"2D_standard" + "norestart")',BSK_IO_mode,verb_level=V_resp)
+ call it(defs,'BSKIOmode','[BSK] ("1D_linear"/"2D_standard" + "norestart" + "write_all_steps")',BSK_IO_mode,verb_level=V_resp)
  call it(defs,'BSKmod',  '[BSE] IP/Hartree/HF/ALDA/SEX/BSfxc',BSK_mode,protect=.FALSE.,case="A")
  call it(defs,'Gauge' ,  '[BSE/X] Gauge (length|velocity)',global_gauge,verb_level=V_resp)
  call it('f',defs,'NoCondSumRule' ,'[BSE/X] Do not impose the conductivity sum rule in velocity gauge',verb_level=V_resp)

src/io_parallel/io_BS_PAR_block.F

@@ -15,10 +15,10 @@ subroutine io_BS_PAR_block(iq,i_block,ID,mode)
  !
  use pars,          ONLY:IP,IPL,SP,schlen,max_io_vars_open
  use iso_c_binding, ONLY:C_LOC,C_F_POINTER
- use stderr,        ONLY:STRING_remove
- use BS,            ONLY:BS_blk,BSK_IO_mode,MAX_BSK_LIN_size,n_BS_blks_min,BS_K_dim
+ use stderr,        ONLY:STRING_split
+ use BS,            ONLY:BS_blk,BSK_IO_mode,MAX_BSK_LIN_size,n_BS_blks_min,BS_K_dim,BSK_IO_sum_value
  use timing_m,      ONLY:timing
- use IO_m,          ONLY:io_unit,netcdf_call,nf90_sync,variable_exist,&
+ use IO_m,          ONLY:io_unit,netcdf_call,nf90_sync,variable_exist,io_action,RD,WR,&
 &                        write_is_on,read_is_on,io_BS_K,YAMBO_CMPLX_NO_FILL
  use IO_int,        ONLY:io_variable_bulk
  !
@@ -32,18 +32,20 @@ subroutine io_BS_PAR_block(iq,i_block,ID,mode)
  !
  integer, parameter :: n_max_tot_vars=6  ! see io_BS_PAR_init
  !
- character(schlen)   :: BSK_IO_local
+ character(schlen)   :: BSK_IO_local,BSK_IO_split(3)
  logical             :: lwrite(3),file_sync
  integer             :: x1,x2,VAR_IDs(2),ID_table,ID_energ,stat,ID_now(2)
  integer             :: n2,i1,i2,idx1,idx2,imax,i_rep(2),ilast
  integer(IPL)        :: idx
  !
- complex(SP), allocatable :: TMP_IO_VAR(:)
+ complex(SP), allocatable :: TMP_IO_VAR(:),mat_tmp(:,:)
  !
  if( (.not.io_BS_K) .and. trim(mode)=="full") return
  !
  call timing('io_BS',OPR='start')
  !
+ if (.not. allocated(BS_blk(i_block)%mat) ) call K_block_alloc(i_block)
+ !
  ! Get the type of block that we want to write 
  !
  ID_table=max_io_vars_open
@@ -61,7 +63,8 @@ subroutine io_BS_PAR_block(iq,i_block,ID,mode)
  x1=BS_blk(i_block)%coordinate(1)
  x2=BS_blk(i_block)%coordinate(2)
  !
- BSK_IO_local=trim(STRING_remove(BSK_IO_mode,"norestart"))
+ call STRING_split(BSK_IO_mode,BSK_IO_split)
+ BSK_IO_local=BSK_IO_split(1)
  if(index(mode,"compressed")/=0) BSK_IO_local=trim(mode)
  if(index(mode,"tableonly")/=0)  BSK_IO_local=trim(mode)
  !
@@ -177,6 +180,15 @@ subroutine io_BS_PAR_block(iq,i_block,ID,mode)
    ! 
    ! Write one block at a time in 2D
    !
+   if (BSK_IO_sum_value.and.write_is_on(ID)) then
+     allocate(mat_tmp(BS_blk(i_block)%size(1),BS_blk(i_block)%size(2)))
+     io_action(ID)=RD
+     call io_variable_bulk(ID, VAR_IDs(1),  C2=mat_tmp , IPOS=(/1,x1,x2/) )
+     io_action(ID)=WR
+     BS_blk(i_block)%mat=BS_blk(i_block)%mat+mat_tmp
+     deallocate(mat_tmp)
+   endif
+   !
    call io_variable_bulk(ID, VAR_IDs(1),  C2=BS_blk(i_block)%mat , IPOS=(/1,x1,x2/) )
    if(read_is_on(ID) .and. .not.trim(mode)=="matonly") then
      do i2=1,BS_blk(i_block)%size(2)

src/io_parallel/io_BS_PAR_init.F

@@ -7,7 +7,7 @@
 !
 integer function io_BS_PAR_init(iq,ID,mode)
  !
- use stderr,        ONLY:intc,real2ch,STRING_remove
+ use stderr,        ONLY:intc,real2ch,STRING_split
  use com,           ONLY:msg
  use pars,          ONLY:IP,IPL,SP,IP_YIO,SP_YIO,schlen,lchlen,max_io_vars_open
  use BS,            ONLY:BS_K_dim,BS_H_dim,BS_IO_dim,BS_K_coupling,l_BSE_kernel_complete,&
@@ -27,7 +27,7 @@ integer function io_BS_PAR_init(iq,ID,mode)
  integer, parameter :: n_kind_vars=2     ! mat, done
  integer, parameter :: n_max_tot_vars=6  ! maximum number is n_max_vars times 2 kinds
  !
- character(schlen)  :: db_name,ch_tmp,dim_names(3,n_max_vars),BSK_IO_local
+ character(schlen)  :: db_name,ch_tmp,dim_names(3,n_max_vars),BSK_IO_local,BSK_IO_split(3)
  character(lchlen)  :: ch(n_max_vars,max_io_vars_open-1)
  logical           :: def_var, io_var
  integer(IPL)      :: BS_lin_size
@@ -86,7 +86,8 @@ integer function io_BS_PAR_init(iq,ID,mode)
  if (     BS_K_coupling     ) n_vars=2
  if (.not.l_BS_ares_from_res) n_vars=n_vars+1
  !
- BSK_IO_local=trim(STRING_remove(BSK_IO_mode,"norestart"))
+ call STRING_split(BSK_IO_mode,BSK_IO_split)
+ BSK_IO_local=BSK_IO_split(1)
  if(index(mode,"compressed")/=0 ) BSK_IO_local=trim(mode)
  !
  select case(trim(BSK_IO_local))

src/modules/mod_BS.F

@@ -28,6 +28,7 @@ module BS
  logical :: BS_not_const_eh_f=.FALSE.
  logical :: BS_perturbative_SOC=.FALSE.
  logical :: BS_K_has_been_calculated_loaded=.FALSE.
+ logical :: BSK_IO_sum_value
  character(schlen) :: BSE_L_kind
  character(schlen) :: BSE_mode
  character(schlen) :: BSE_prop