Version 5.2.0, Revision 23308, Hash 273bb95

MODIFIED * configure include/version/version.m4 lib/slepc/Makefile.loc bse/K_diago_driver.F bse/K_stored_in_a_nest_matrix.F linear_algebra/MATRIX_slepc.F NEW * Changes: - [yambo] Commented call to Slepc get bse type, otherwise it always overwirets what in input Patch sent by: Davide Sangalli <[email protected]>
yambo-code · Jul 31, 2024 · 40ea57b · 40ea57b
1 parent 273bb95
commit 40ea57b
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diff --git a/configure b/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.23287 h.e9ab2f86a2.
+# Generated by GNU Autoconf 2.71 for Yambo 5.2.0 r.23308 h.273bb95c93.
 #
 # 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.23287 h.e9ab2f86a2'
-PACKAGE_STRING='Yambo 5.2.0 r.23287 h.e9ab2f86a2'
+PACKAGE_VERSION='5.2.0 r.23308 h.273bb95c93'
+PACKAGE_STRING='Yambo 5.2.0 r.23308 h.273bb95c93'
 PACKAGE_BUGREPORT='[email protected]'
 PACKAGE_URL=''
 
@@ -690,6 +690,8 @@ MPI_check
 LIBXC_check
 YPY_check
 YDB_check
+SLEPC_info
+PETSC_info
 SLEPC_check
 PETSC_check
 SLK_check
@@ -1604,7 +1606,7 @@ 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.23287 h.e9ab2f86a2 to adapt to many kinds of systems.
+\`configure' configures Yambo 5.2.0 r.23308 h.273bb95c93 to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1670,7 +1672,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23287 h.e9ab2f86a2:";;
+     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23308 h.273bb95c93:";;
    esac
   cat <<\_ACEOF
 
@@ -1882,7 +1884,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 5.2.0 r.23287 h.e9ab2f86a2
+Yambo configure 5.2.0 r.23308 h.273bb95c93
 generated by GNU Autoconf 2.71
 
 Copyright (C) 2021 Free Software Foundation, Inc.
@@ -2511,7 +2513,7 @@ 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.23287 h.e9ab2f86a2, which was
+It was created by Yambo $as_me 5.2.0 r.23308 h.273bb95c93, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   $ $0$ac_configure_args_raw
@@ -3269,8 +3271,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23287"
-SHASH="e9ab2f86a2"
+SREVISION="23308"
+SHASH="273bb95c93"
 
 
 
@@ -15604,19 +15606,21 @@ if test "$internal_blacs" = "yes" ; then
 fi
 #
 PETSC_check="-"
+PETSC_info=""
 if test "$internal_petsc" = "yes" ; then
   if test "$compile_petsc" = "yes" ; then PETSC_check="C"; fi
   if test "$compile_petsc" = "no"  ; then PETSC_check="I"; fi
-  if ! test "$with_petsc_branch" = "none"; then PETSC_LIBS="$PETSC_LIBS (git branch $with_petsc_branch)"; fi
+  if ! test "$with_petsc_branch" = "none"; then PETSC_info="(git branch $with_petsc_branch)"; fi
 elif test "$enable_petsc" = "yes" ; then
   PETSC_check="E"
 fi
 #
 SLEPC_check="-"
+SLEPC_info=""
 if test "$internal_slepc" = "yes" ; then
   if test "$compile_slepc" = "yes" ; then SLEPC_check="C"; fi
   if test "$compile_slepc" = "no"  ; then SLEPC_check="I"; fi
-  if ! test "$with_slepc_branch" = "none"; then SLEPC_LIBS="$SLEPC_LIBS (git branch $with_slepc_branch)"; fi
+  if ! test "$with_slepc_branch" = "none"; then SLEPC_info="(git branch $with_slepc_branch)"; fi
 elif test "$enable_slepc" = "yes" ; then
   SLEPC_check="E"
 fi
@@ -15696,6 +15700,8 @@ fi
 
 
 
+
+
 #
 
 
@@ -16606,7 +16612,7 @@ 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.23287 h.e9ab2f86a2, which was
+This file was extended by Yambo $as_me 5.2.0 r.23308 h.273bb95c93, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -16670,7 +16676,7 @@ ac_cs_config_escaped=`printf "%s\n" "$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.23287 h.e9ab2f86a2
+Yambo config.status 5.2.0 r.23308 h.273bb95c93
 configured by $0, generated by GNU Autoconf 2.71,
   with options \\"\$ac_cs_config\\"
 

diff --git a/include/version/version.m4 b/include/version/version.m4
@@ -1,9 +1,9 @@
-AC_INIT(Yambo, 5.2.0 r.23286 h.86fcda4c45, [email protected])
+AC_INIT(Yambo, 5.2.0 r.23308 h.273bb95c93, [email protected])
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23286"
-SHASH="86fcda4c45"
+SREVISION="23308"
+SHASH="273bb95c93"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

diff --git a/lib/slepc/Makefile.loc b/lib/slepc/Makefile.loc
@@ -57,7 +57,7 @@ compile: uncompress configure
 install: uncompress configure compile
 	@if ! test -f installed.stamp ; then \
          echo "\t[$(PACKAGE)] installation"; \
-         ( cd $(PACKAGE); $(make) -j1 SLEPC_DIR=$(PWD)/$(PACKAGE) PETSC_DIR=$(LIBPATH) install  >> ${compdir}/log/compile_$(PACKAGE).log 2>&1 ); \
+         ( cd $(PACKAGE); $(make) -j1 SLEPC_DIR=$(PWD)/$(PACKAGE) PETSC_DIR=$(LIBPATH) install  >> ${compdir}/log/install_$(PACKAGE).log 2>&1 ); \
          touch installed.stamp; \
         fi
 

diff --git a/src/bse/K_diago_driver.F b/src/bse/K_diago_driver.F
@@ -25,7 +25,7 @@ subroutine K_diago_driver(iq,W,X_static)
  use stderr,         ONLY:intc
  use BS,             ONLY:BS_K_coupling,BS_H_dim,BS_K_dim,BS_perturbative_SOC,&
 &                         BS_res_ares_n_mat,l_BS_optics,l_BS_dichroism !,BS_Blocks_symmetrize_K,&
- use BS_solvers,     ONLY:io_BSS_diago,BSS_perturbative_width,BSS_mode,&
+ use BS_solvers,     ONLY:io_BSS_diago,BSS_perturbative_width,BSS_mode,BSS_slepc_double_grp,&
 &                         BSS_write_eig_2_db,BSS_eh_W,BS_mat,BSS_n_eig,BS_E
  use X_m,            ONLY:X_t,X_OUTPUT_driver
  use electrons,      ONLY:n_sp_pol,n_spinor
@@ -41,19 +41,19 @@ subroutine K_diago_driver(iq,W,X_static)
  use timing_m,       ONLY:timing
 #if defined _SLEPC && !defined _NL
  use interfaces,     ONLY:MATRIX_slepc
- !
- use petscmat
- use slepceps
- use slepcepsdef
- use petscmatdef
- !
- use BS_solvers, ONLY:BSS_slepc_approach,BSS_slepc_matrix_format,BSS_slepc_custom,&
-&                     Slepc_v,BS_HAYVEC_free
+ use BS_solvers,     ONLY:BSS_slepc_approach,BSS_slepc_matrix_format,BSS_slepc_custom,&
+&                         Slepc_v,BS_HAYVEC_free
 #endif
  use BS,             ONLY:l_BS_kerr,l_BS_magnons,l_BS_photolum,l_BS_ares_from_res
  use MAGNONS,        ONLY:BSS_MAGN_free
  use PHOTOLUM,       ONLY:BSS_PL_free
  !
+#if defined _SLEPC && !defined _NL
+ use slepceps,       ONLY:SlepcInitialize
+ use petscmat,       ONLY:PETSC_NULL_CHARACTER
+ use petscmatdef,    ONLY:tMat
+#endif
+ !
 #include<memory.h>
  ! 
  type(w_samp)  :: W
@@ -69,6 +69,7 @@ subroutine K_diago_driver(iq,W,X_static)
  ! Slepc specific
  !
 #if defined _SLEPC && !defined _NL
+ ! Mat becomes type(tMat) after source is pre-processed
  Mat                   :: slepc_mat
  PetscErrorCode        :: ierr
 #endif
@@ -189,14 +190,15 @@ subroutine K_diago_driver(iq,W,X_static)
        ! 1. Here we will define a PetscShell matrix and define the matrix-vector multiplication
        ! using the K_multiply_by_V function used in the Haydock method
        if (index(BSS_slepc_matrix_format,"shell")>0) then
-         BSS_slepc_custom=(BSS_slepc_matrix_format=="shell").and.BS_K_coupling
+         BSS_slepc_custom=(BSS_slepc_matrix_format=="shell").and.BS_K_coupling.and..not.BSS_slepc_double_grp
          call K_shell_matrix(i_BS_mat,slepc_mat)
          ! 2. Here we create a distributed PETSC matrix from the BS_blks
        else if (BSS_slepc_matrix_format=="explicit") then
          if (BS_K_coupling.and.l_BS_ares_from_res) then
            ! 2.1. With memory optimization using nest matrix (only possible for the coupling case)
            call K_stored_in_a_nest_matrix(i_BS_mat,.FALSE.,slepc_mat)
-           BSS_slepc_custom=.TRUE.
+           BSS_slepc_custom=.not.BSS_slepc_double_grp
+           !BSS_slepc_nested=.TRUE. ! to replace BSS_slepc_custom (?)
          else
            ! 2.2. Explicit PETSc matrix for the rest of the cases
            call K_stored_in_a_slepc_matrix(i_BS_mat,slepc_mat)

diff --git a/src/bse/K_stored_in_a_nest_matrix.F b/src/bse/K_stored_in_a_nest_matrix.F
@@ -165,18 +165,19 @@ subroutine K_stored_in_a_nest_matrix(i_BS_mat,nest_debug,slepc_mat)
    ! Folded spectrum
    !
    call MatCreateBSE(R,C,slepc_mat,ierr);
+   !
  else
    !
    ! Nested matrix
    !
    ! Create the two shell submatrices and define the required operations
    !
    call MatCreateShell(PETSC_COMM_WORLD,PETSC_DECIDE,PETSC_DECIDE,SL_H_dim/2,SL_H_dim/2,0,RT,ierr)
-   if (have_cuda) then
 #ifdef PETSC_HAVE_CUDA
-   call MatSetVecType(RT,VECCUDA,ierr)
-#endif
+   if (have_cuda) then
+     call MatSetVecType(RT,VECCUDA,ierr)
    endif
+#endif
    call MatShellSetOperation(RT,MATOP_GET_DIAGONAL,RT_get_diagonal,ierr)
    call MatShellSetOperation(RT,MATOP_MULT,RT_mat_mult,ierr)
    call MatShellSetOperation(RT,MATOP_MULT_TRANSPOSE,RT_mat_mult_transpose,ierr)
@@ -185,11 +186,11 @@ subroutine K_stored_in_a_nest_matrix(i_BS_mat,nest_debug,slepc_mat)
    call PetscPopErrorHandler(ierr)
    !
    call MatCreateShell(PETSC_COMM_WORLD,PETSC_DECIDE,PETSC_DECIDE,SL_H_dim/2,SL_H_dim/2,0,CHT,ierr)
-   if (have_cuda) then
 #ifdef PETSC_HAVE_CUDA
-   call MatSetVecType(CHT,VECCUDA,ierr)
-#endif
+   if (have_cuda) then
+     call MatSetVecType(CHT,VECCUDA,ierr)
    endif
+#endif
    call MatShellSetOperation(CHT,MATOP_GET_DIAGONAL,CHT_get_diagonal,ierr)
    call MatShellSetOperation(CHT,MATOP_MULT,CHT_mat_mult,ierr)
    call MatShellSetOperation(CHT,MATOP_MULT_TRANSPOSE,CHT_mat_mult_transpose,ierr)
@@ -205,11 +206,11 @@ subroutine K_stored_in_a_nest_matrix(i_BS_mat,nest_debug,slepc_mat)
    matArray(4) = RT
    itwo = 2
    call MatCreateNest(PETSC_COMM_WORLD,itwo,PETSC_NULL_INTEGER,itwo,PETSC_NULL_INTEGER,matArray,slepc_mat,ierr)
-   if (have_cuda) then
 #ifdef PETSC_HAVE_CUDA
-   call MatSetVecType(slepc_mat,VECCUDA,ierr)
-#endif
+   if (have_cuda) then
+     call MatSetVecType(slepc_mat,VECCUDA,ierr)
    endif
+#endif
  endif
  !
 end subroutine K_stored_in_a_nest_matrix

diff --git a/src/linear_algebra/MATRIX_slepc.F b/src/linear_algebra/MATRIX_slepc.F
@@ -130,16 +130,14 @@ subroutine MATRIX_slepc(M_slepc,l_target_energy,n_eig,V_right,V_left,E_real,E_cm
  ! * Jacobi-Davidson: EPSJD, NOT WORKING WITH KSP PREONLY
  !                    STPPRECOND + KSPCG SUPER-SLOW + PCJACOBY super slow
  !
- ! Default
+ ! Default Krylov-Schur used in case input is mispelled
  epskind=EPSKRYLOVSCHUR
  ! From user
- if(BSS_slepc_approach=="Krylov-Schur")          epskind=EPSKRYLOVSCHUR
- if(BSS_slepc_approach=="Generalized-Davidson")  epskind=EPSGD
- if(BSS_slepc_approach=="Jacobi-Davidson")       epskind=EPSJD
- !if(BSS_slepc_approach=="Scalapack")             epskind=EPSSCALAPACK
- !if(BSS_slepc_approach=="ELPA")                  epskind=EPSELPA
- ! In case input is mispelled fallback to Krylov-Schur
- if (epskind==EPSKRYLOVSCHUR) BSS_slepc_approach="Krylov-Schur"
+ if(index(BSS_slepc_approach,"Krylov-Schur")>0)          epskind=EPSKRYLOVSCHUR
+ if(index(BSS_slepc_approach,"Generalized-Davidson")>0)  epskind=EPSGD
+ if(index(BSS_slepc_approach,"Jacobi-Davidson")>0)       epskind=EPSJD
+ !if(index(BSS_slepc_approach,"Scalapack")>0)            epskind=EPSSCALAPACK
+ !if(index(BSS_slepc_approach,"ELPA")>0)                 epskind=EPSELPA
  !
  if (.not. (epskind==EPSKRYLOVSCHUR .or. epskind==EPSGD .or. epskind==EPSJD )) then
    call error("wrong slepc approach in input "//trim(BSS_slepc_approach))
@@ -234,15 +232,33 @@ subroutine MATRIX_slepc(M_slepc,l_target_energy,n_eig,V_right,V_left,E_real,E_cm
  !Set monitor
  call EPSMonitorSet(eps,MyEPSMonitor,0,PETSC_NULL_FUNCTION,ierr)
  !
+ ! Load eps from command line options. It overwrites input file
  call EPSSetFromOptions(eps,ierr)
  !
  if(present(V_left).and.BSS_slepc_custom.and.epskind==EPSKRYLOVSCHUR) then
-   call EPSKrylovSchurGetBSEType(eps,epsbsetype,ierr)
-   if(epsbsetype==EPS_KRYLOVSCHUR_BSE_SHAO)       BSS_slepc_approach=trim(BSS_slepc_approach)//", Shao" 
-   if(epsbsetype==EPS_KRYLOVSCHUR_BSE_GRUNING)    BSS_slepc_approach=trim(BSS_slepc_approach)//", Gruning" 
-   if(epsbsetype==EPS_KRYLOVSCHUR_BSE_SYMPLECTIC) BSS_slepc_approach=trim(BSS_slepc_approach)//", Symplectic" 
- else
-   BSS_slepc_approach=trim(BSS_slepc_approach)//"+NonHermitian"
+   ! Default Gruning used in case input is mispelled or not set
+   epsbsetype=EPS_KRYLOVSCHUR_BSE_SHAO
+   ! From user
+   if(index(BSS_slepc_approach,"Shao")>0)        epsbsetype=EPS_KRYLOVSCHUR_BSE_SHAO
+   if(index(BSS_slepc_approach,"Gruning")>0)     epsbsetype=EPS_KRYLOVSCHUR_BSE_GRUNING
+   !if(index(BSS_slepc_approach,"Symplectic")>0)  epsbsetype=EPS_KRYLOVSCHUR_BSE_SYMPLECTIC  ! To be replaced
+   if(index(BSS_slepc_approach,"Projected")>0)   epsbsetype=EPS_KRYLOVSCHUR_BSE_PROJECTEDBSE   ! New replacement 
+   ! Eventially load epsbsetype from command line options. It overwrites input file
+   !call EPSKrylovSchurGetBSEType(eps,epsbsetype,ierr)
+ endif
+ !
+ ! Fix the BSS_slepc_approach string
+ if (epskind==EPSKRYLOVSCHUR) BSS_slepc_approach="Krylov-Schur"
+ !
+ if(present(V_left)) then
+   if(BSS_slepc_custom.and.epskind==EPSKRYLOVSCHUR) then
+     if(epsbsetype==EPS_KRYLOVSCHUR_BSE_SHAO)         BSS_slepc_approach=trim(BSS_slepc_approach)//"+Shao" 
+     if(epsbsetype==EPS_KRYLOVSCHUR_BSE_GRUNING)      BSS_slepc_approach=trim(BSS_slepc_approach)//"+Gruning" 
+     !if(epsbsetype==EPS_KRYLOVSCHUR_BSE_SYMPLECTIC)   BSS_slepc_approach=trim(BSS_slepc_approach)//"+Symplectic" !To be replaced
+     if(epsbsetype==EPS_KRYLOVSCHUR_BSE_PROJECTEDBSE) BSS_slepc_approach=trim(BSS_slepc_approach)//"+ProjectedBSE"  ! New replacement
+   else
+     BSS_slepc_approach=trim(BSS_slepc_approach)//"+NonHermitian"
+   endif
  endif
  !
  call msg( 'sr', '[SLEPC] Approach                          ',BSS_slepc_approach)