Merge remote-tracking branch 'yambo-gpl/tech-isolv-bse' into tech-iso…

…lv-bse

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.23155 h.849241804d.
+# Generated by GNU Autoconf 2.71 for Yambo 5.2.0 r.23180 h.e1699b65ed.
 #
 # 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.23155 h.849241804d'
-PACKAGE_STRING='Yambo 5.2.0 r.23155 h.849241804d'
+PACKAGE_VERSION='5.2.0 r.23180 h.e1699b65ed'
+PACKAGE_STRING='Yambo 5.2.0 r.23180 h.e1699b65ed'
 PACKAGE_BUGREPORT='[email protected]'
 PACKAGE_URL=''
 
@@ -772,8 +772,6 @@ def_scalapack
 enable_scalapack
 SCALAPACK_LIBS
 BLACS_LIBS
-with_petsc_branch
-with_slepc_branch
 internal_slepc
 internal_petsc
 compile_slepc
@@ -990,8 +988,6 @@ with_petsc_incs
 with_petsc_path
 with_petsc_libdir
 with_petsc_includedir
-with_slepc_branch
-with_petsc_branch
 enable_par_linalg
 with_blacs_libs
 with_scalapack_libs
@@ -1604,7 +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.23155 h.849241804d to adapt to many kinds of systems.
+\`configure' configures Yambo 5.2.0 r.23180 h.e1699b65ed to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1670,7 +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.23155 h.849241804d:";;
+     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23180 h.e1699b65ed:";;
    esac
   cat <<\_ACEOF
 
@@ -1755,8 +1751,6 @@ Optional Packages:
   --with-petsc-libdir=<path>    Path to the Petsc lib directory
   --with-petsc-includedir=<path>
                                 Path to the Petsc include directory
-  --with-slepc-branch=<branch>  Use the <branch> of the slepc repository.
-  --with-petsc-branch=<branch>  Use the <branch> of the petsc repository.
   --with-blacs-libs=(libs|mkl)  Use BLACS libraries <libs> or setup MKL
   --with-scalapack-libs=(libs|mkl)
                                 Use SCALAPACK libraries <libs> or setup MKL
@@ -1882,7 +1876,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 5.2.0 r.23155 h.849241804d
+Yambo configure 5.2.0 r.23180 h.e1699b65ed
 generated by GNU Autoconf 2.71
 
 Copyright (C) 2021 Free Software Foundation, Inc.
@@ -2511,7 +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.23155 h.849241804d, which was
+It was created by Yambo $as_me 5.2.0 r.23180 h.e1699b65ed, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   $ $0$ac_configure_args_raw
@@ -3269,8 +3263,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23155"
-SHASH="849241804d"
+SREVISION="23180"
+SHASH="e1699b65ed"
 
 
 
@@ -12743,24 +12737,6 @@ then :
 fi
 
 
-
-# Check whether --with-slepc-branch was given.
-if test ${with_slepc_branch+y}
-then :
-  withval=$with_slepc_branch;
-else $as_nop
-  with_slepc_branch=none
-fi
-
-
-# Check whether --with-petsc-branch was given.
-if test ${with_petsc_branch+y}
-then :
-  withval=$with_petsc_branch;
-else $as_nop
-  with_petsc_branch=none
-fi
-
 #
 def_slepc=""
 petsc="no"
@@ -13153,8 +13129,6 @@ fi
 
 
 
-
-
 #
 
 # ============================================================================
@@ -15436,7 +15410,7 @@ if test x"$enable_nvtx" = "x";  then enable_nvtx="no" ; fi
 #
 def_cuda=""
 CUDA_FLAGS=""
-CUDA_LIBS="-cudalib=cufft,cublas,cusolver"
+CUDA_LIBS="-Mcudalib=cufft,cublas,cusolver"
 
 # Available cc options:
 #    cc20            Compile for compute capability 2.0
@@ -15458,12 +15432,12 @@ CUDA_LIBS="-cudalib=cufft,cublas,cusolver"
 printf %s "checking for CUDA support... " >&6; }
 if test x"$enable_cuda" = "xyes" ; then
   def_cuda="-D_CUDA"
-  CUDA_FLAGS="-cuda -gpu=cuda9.0,cc70,nollvm $CUDA_LIBS"
+  CUDA_FLAGS="-Mcuda=cuda9.0,cc70,nollvm $CUDA_LIBS"
   { printf "%s\n" "$as_me:${as_lineno-$LINENO}: result: $CUDA_FLAGS" >&5
 printf "%s\n" "$CUDA_FLAGS" >&6; }
 elif ! test x"$enable_cuda" = "x" ; then
   def_cuda="-D_CUDA"
-  CUDA_FLAGS="-cuda -gpu=$enable_cuda $CUDA_LIBS"
+  CUDA_FLAGS="-Mcuda=$enable_cuda $CUDA_LIBS"
   { printf "%s\n" "$as_me:${as_lineno-$LINENO}: result: $CUDA_FLAGS" >&5
 printf "%s\n" "$CUDA_FLAGS" >&6; }
 fi
@@ -15607,7 +15581,6 @@ PETSC_check="-"
 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 $with_petsc_branch)"; fi
 elif test "$enable_petsc" = "yes" ; then
   PETSC_check="E"
 fi
@@ -15616,7 +15589,6 @@ SLEPC_check="-"
 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 $with_slepc_branch)"; fi
 elif test "$enable_slepc" = "yes" ; then
   SLEPC_check="E"
 fi
@@ -16606,7 +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.23155 h.849241804d, which was
+This file was extended by Yambo $as_me 5.2.0 r.23180 h.e1699b65ed, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -16670,7 +16642,7 @@ ac_cs_config_escaped=`printf "%s\n" "$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.23155 h.849241804d
+Yambo config.status 5.2.0 r.23180 h.e1699b65ed
 configured by $0, generated by GNU Autoconf 2.71,
   with options \\"\$ac_cs_config\\"
 

driver/yambo.F

@@ -242,10 +242,10 @@ integer function yambo(np,pid,lnstr,iinf,iind,iod,icd,ijs,instr,inf,ind,od,com_d
  !
 #if defined _NL
  !
- ! RT
+ ! NL
  !====
  !
- if (l_nl_optics) call NL_driver(en,X(:2),k,q,Dip)
+ if (l_nl_optics) call NL_driver(en,X(:2),Xw(:2),k,q,Dip)
  if (l_nl_optics) call mem_manager_report
  !
 #endif

include/version/version.m4

@@ -1,9 +1,9 @@
-AC_INIT(Yambo, 5.2.0 r.23155 h.849241804d, [email protected])
+AC_INIT(Yambo, 5.2.0 r.23180 h.e1699b65ed, [email protected])
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23155"
-SHASH="849241804d"
+SREVISION="23180"
+SHASH="e1699b65ed"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

lib/archive/package.list

@@ -34,8 +34,8 @@ version_libxc=5.2.3
 version_lapack=3.12.0
 version_blacs=missing
 version_scalapack=2.2.1
-version_slepc=3.20.2
-version_petsc=3.20.5
+version_slepc=3.21.0
+version_petsc=3.21.0
 version_fftw=3.3.10
 version_fftqe=missing
 version_yaml=0.2.2

src/Yio/io_control.F

@@ -24,6 +24,7 @@ subroutine io_control(ACTION,MODE,COM,SEC,ID,COMM,DO_IT)
 &                        RD,WR,RD_CL,WR_CL,OP_APP,OP_APP_CL,OP_WR,OP_RD,OP_WR_CL,OP_RD_CL,&
 &                        io_reset,io_PAR_comm,io_PAR_cpu,IO_read,IO_write,&
 &                        write_is_on
+ use stderr,        ONLY:intc
  !
  implicit none
  !
@@ -41,14 +42,14 @@ subroutine io_control(ACTION,MODE,COM,SEC,ID,COMM,DO_IT)
  if ( .not. any( (/ ACTION==RD_CL, ACTION==OP_RD_CL, ACTION==OP_WR_CL,   &
 &                   ACTION==OP_APP_CL, ACTION==OP_RD, ACTION==OP_APP,    &
 &                   ACTION==OP_WR, ACTION==RD, ACTION==WR,ACTION==WR_CL/) ) ) &
-&  call error("io_control called with a non proper action")
+&  call error("io_control called with a non proper action :"//intc(ACTION))
  !
  ! Assign a new ID if the unit is not already open
  !
  define_ID_WR=any((/ACTION==OP_WR_CL, ACTION==OP_WR, ACTION==OP_APP_CL, ACTION==OP_APP/))
  define_ID_RD=any((/ACTION==OP_RD_CL, ACTION==OP_RD/))
  !
- ! Except for the cases where the ID is defined, io_control is a trivial subrtouine
+ ! Except for the cases where the ID is defined, io_control is a trivial subrtouine (this is a joke)
  !
  if (.not. (define_ID_RD .or. define_ID_WR) ) then
    call set_action_mode_com_and_sec()

src/allocations/X_ALLOC_elemental.F

@@ -8,7 +8,8 @@
 subroutine X_ALLOC_elemental(WHAT,DIM)
  !
  use pars,          ONLY:rZERO,cZERO
- use X_m,           ONLY:Resp_ii,Resp_ij,Epsilon_ii,Joint_DOS,BS_E_sorted,Epsilon_ij,X_magnons,X_dichroism,&
+ use X_m,           ONLY:Resp_ii,Resp_ij,Epsilon_ii,Joint_DOS,BS_E_sorted,BS_E_sorted_indx, &
+&                        Epsilon_ij,X_magnons,X_dichroism,                  &
 &                        X_fxc,EEL,Alpha,X_mat,X_drude_term,X_RLcomp_ig
  use PHOTOLUM,      ONLY:PL
 #ifdef _CUDA
@@ -58,6 +59,8 @@ subroutine X_ALLOC_elemental(WHAT,DIM)
    case('BS_E_SORTED')
      YAMBO_ALLOC(BS_E_sorted,(DIM(1),DIM(2),DIM(3)))
      BS_E_sorted=cZERO
+     YAMBO_ALLOC(BS_E_sorted_indx,(DIM(1),2*DIM(2),5))
+     BS_E_sorted_indx=0
    case('FXC')
      YAMBO_ALLOC(X_fxc,(DIM(1)))
      X_fxc=cZERO
@@ -103,6 +106,7 @@ subroutine X_ALLOC_elemental(WHAT,DIM)
  endif
  if (STRING_match(WHAT,"BS_E_SORTED").or.STRING_match(WHAT,"ALL")) then
    YAMBO_FREE(BS_E_sorted)
+   YAMBO_FREE(BS_E_sorted_indx)
  endif
  if (STRING_match(WHAT,"FXC").or.STRING_match(WHAT,"ALL")) then
    YAMBO_FREE(X_fxc)

src/bse/.objects

@@ -10,15 +10,15 @@ SLK_objects = K_inversion_do_it_SLK.o
 #endif
 objs =	K_blocks.o K_driver_init.o K_dipoles.o K_IP.o K_IP_sort.o \
         K_Transitions_setup.o K_Transition_check.o \
-        K_driver.o \
+        K_driver.o BSE_utilities.o \
         K_WF_phases.o \
-        K.o $(PARIO_objects) K_correlation_collisions_dir.o K_correlation_collisions_std.o K_exchange_collisions.o \
+        K_kernel.o $(PARIO_objects) K_correlation_collisions_dir.o K_correlation_collisions_std.o K_exchange_collisions.o \
         K_correlation_kernel_dir.o K_correlation_kernel_std.o K_exchange_kernel.o \
         K_restart.o K_solvers.o K_Haydock.o K_Haydock_response.o K_Haydock_gather.o K_Haydock_scatter.o K_screened_interaction.o \
         K_inversion_do_it_full.o EPS_via_perturbative_inversion.o \
         K_inversion_driver.o K_diagonal.o K_inversion_Lo.o  K_inversion_restart.o K_inversion_engine.o \
-        K_diago_driver.o K_diago_non_hermitian_residuals.o K_diago_hermitian_residuals.o \
+        K_diago_driver.o K_diago_left_residuals.o K_diago_right_residuals.o K_diago_overlap_matrix.o \
         K_diago_perturbative.o K_diago_response_functions.o K_eps_interpolate.o \
         K_observables.o K_multiply_by_V.o K_multiply_by_V_transpose.o K_dot_product.o K_components_folded_in_serial_arrays.o \
-        K_stored_in_a_big_matrix.o K_diago_kerr_residual.o K_diago_magnons_residual.o  \
+        K_stored_in_a_big_matrix.o \
         PL_diago_residual.o PL_via_perturbative_inversion.o $(SLEPC_objects) $(SLK_objects)