Merge pull request #5 from sangallidavide/tech-ydiago

Tech ydiago

config/m4/acx_report.m4

@@ -214,9 +214,9 @@ AC_SUBST(MPI_info)
 #
 # STRIPE [LIB] from paths
 #
-ACX_STRIPE_SUBPATH($YDIAGO_LIBS,"LIB")
+ACX_STRIPE_SUBPATH2($YDIAGO_LIBS,"LIB")
 YDIAGO_LIBS_R=$STRIPE
-ACX_STRIPE_SUBPATH($YDIAGO_INCS,"INC")
+ACX_STRIPE_SUBPATH2($YDIAGO_INCS,"INC")
 YDIAGO_INCS_R=$STRIPE
 AC_SUBST(YDIAGO_LIBS_R)
 AC_SUBST(YDIAGO_INCS_R)

config/m4/acx_stripe_subpath.m4

@@ -15,3 +15,14 @@ if [[ -z "${1// }" ]]; then
  STRIPE="$STRIPE ($2)"
 fi
 ])
+
+AC_DEFUN([ACX_STRIPE_SUBPATH2],
+[
+TMP1=`echo $1 | sed 's/\//+/g'`
+TMP2=`echo $compdir | sed 's/\//+/g'`
+TMP3=`echo $TMP1 | sed "s/$TMP2/\(CMP\)/g"`
+STRIPE=`echo $TMP3 | sed 's/+/\//g'`
+if [[ -z "${1// }" ]]; then
+ STRIPE="$STRIPE ($2)"
+fi
+])

config/m4/yambo_diago.m4

@@ -16,8 +16,10 @@ if test x"$with_ydiago_branch" = "xnone"; then
 else
  ydiago_check="G"; 
 fi
-YDIAGO_LIBS="${extlibs_path}/${FCKIND}/${FC}/lib/libydiago.a"
-YDIAGO_INCS="$IFLAG${extlibs_path}/${FCKIND}/${FC}/include/"
+#YDIAGO_LIBS="${extlibs_path}/${FCKIND}/${FC}/lib/libydiago.a"
+#YDIAGO_INCS="$IFLAG${extlibs_path}/${FCKIND}/${FC}/include/"
+YDIAGO_LIBS="${compdir}/lib/libydiago.a"
+YDIAGO_INCS="$IFLAG${compdir}/include/"
 
 AC_SUBST(YDIAGO_LIBS)
 AC_SUBST(YDIAGO_INCS)

config/mk/global/actions/compile_external_libraries.mk

@@ -40,5 +40,5 @@ petsc:
 	@if test "$(do_petsc)" = yes ; then LIBS="petsc" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) petsc-dl; $(mk_external_lib); fi
 slepc: petsc
 	@if test "$(do_slepc)" = yes ; then LIBS="slepc" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) slepc-dl; $(mk_external_lib); fi
-Ydiago:
-	@if test "$(do_ydiago)" = yes ; then LIBS="ydiago" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) Ydiago-dl; $(mk_external_lib); fi
+ydiago:
+	@if test "$(do_ydiago)" = yes ; then LIBS="ydiago" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) ydiago-dl; $(mk_external_lib); fi

config/mk/global/actions/download_external_libraries.mk

@@ -39,5 +39,5 @@ slepc-dl:
 	@LIB2DO="slepc"; $(get_external_libraries)
 Ydriver-dl: 
 	@LIB2DO="Ydriver"; $(get_external_libraries)
-Ydiago-dl:
-	@LIB2DO="Ydiago"; $(get_external_libraries)
+ydiago-dl:
+	@LIB2DO="ydiago"; $(get_external_libraries)

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.23336 h.b7fb28602c.
+# Generated by GNU Autoconf 2.71 for Yambo 5.2.0 r.23344 h.008fc9e543.
 #
 # 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.23336 h.b7fb28602c'
-PACKAGE_STRING='Yambo 5.2.0 r.23336 h.b7fb28602c'
+PACKAGE_VERSION='5.2.0 r.23344 h.008fc9e543'
+PACKAGE_STRING='Yambo 5.2.0 r.23344 h.008fc9e543'
 PACKAGE_BUGREPORT='[email protected]'
 PACKAGE_URL=''
 
@@ -1611,7 +1611,7 @@ 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.23336 h.b7fb28602c to adapt to many kinds of systems.
+\`configure' configures Yambo 5.2.0 r.23344 h.008fc9e543 to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1677,7 +1677,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23336 h.b7fb28602c:";;
+     short | recursive ) echo "Configuration of Yambo 5.2.0 r.23344 h.008fc9e543:";;
    esac
   cat <<\_ACEOF
 
@@ -1890,7 +1890,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 5.2.0 r.23336 h.b7fb28602c
+Yambo configure 5.2.0 r.23344 h.008fc9e543
 generated by GNU Autoconf 2.71
 
 Copyright (C) 2021 Free Software Foundation, Inc.
@@ -2519,7 +2519,7 @@ 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.23336 h.b7fb28602c, which was
+It was created by Yambo $as_me 5.2.0 r.23344 h.008fc9e543, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   $ $0$ac_configure_args_raw
@@ -3277,8 +3277,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23336"
-SHASH="b7fb28602c"
+SREVISION="23344"
+SHASH="008fc9e543"
 
 
 
@@ -4868,6 +4868,8 @@ fi
 #
 
 
+
+
 #
 # License-Identifier: GPL
 #
@@ -10352,8 +10354,10 @@ if test x"$with_ydiago_branch" = "xnone"; then
 else
  ydiago_check="G";
 fi
-YDIAGO_LIBS="${extlibs_path}/${FCKIND}/${FC}/lib/libydiago.a"
-YDIAGO_INCS="$IFLAG${extlibs_path}/${FCKIND}/${FC}/include/"
+#YDIAGO_LIBS="${extlibs_path}/${FCKIND}/${FC}/lib/libydiago.a"
+#YDIAGO_INCS="$IFLAG${extlibs_path}/${FCKIND}/${FC}/include/"
+YDIAGO_LIBS="${compdir}/lib/libydiago.a"
+YDIAGO_INCS="$IFLAG${compdir}/include/"
 
 
 
@@ -15755,8 +15759,8 @@ fi
 #
 
 TMP1=`echo $YDIAGO_LIBS | sed 's/\//+/g'`
-TMP2=`echo $extlibs_path/${FCKIND}/${FC} | sed 's/\//+/g'`
-TMP3=`echo $TMP1 | sed "s/$TMP2/\(LIB\)/g"`
+TMP2=`echo $compdir | sed 's/\//+/g'`
+TMP3=`echo $TMP1 | sed "s/$TMP2/\(CMP\)/g"`
 STRIPE=`echo $TMP3 | sed 's/+/\//g'`
 if [ -z "${1// }" ]; then
  STRIPE="$STRIPE ("LIB")"
@@ -15765,8 +15769,8 @@ fi
 YDIAGO_LIBS_R=$STRIPE
 
 TMP1=`echo $YDIAGO_INCS | sed 's/\//+/g'`
-TMP2=`echo $extlibs_path/${FCKIND}/${FC} | sed 's/\//+/g'`
-TMP3=`echo $TMP1 | sed "s/$TMP2/\(LIB\)/g"`
+TMP2=`echo $compdir | sed 's/\//+/g'`
+TMP3=`echo $TMP1 | sed "s/$TMP2/\(CMP\)/g"`
 STRIPE=`echo $TMP3 | sed 's/+/\//g'`
 if [ -z "${1// }" ]; then
  STRIPE="$STRIPE ("INC")"
@@ -16676,7 +16680,7 @@ cat >>$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.23336 h.b7fb28602c, which was
+This file was extended by Yambo $as_me 5.2.0 r.23344 h.008fc9e543, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -16740,7 +16744,7 @@ ac_cs_config_escaped=`printf "%s\n" "$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.23336 h.b7fb28602c
+Yambo config.status 5.2.0 r.23344 h.008fc9e543
 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.23336 h.b7fb28602c, [email protected])
+AC_INIT(Yambo, 5.2.0 r.23344 h.008fc9e543, [email protected])
 SVERSION="5"
 SSUBVERSION="2"
 SPATCHLEVEL="0"
-SREVISION="23336"
-SHASH="b7fb28602c"
+SREVISION="23344"
+SHASH="008fc9e543"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

lib/archive/Makefile.loc

@@ -16,7 +16,7 @@ all: $(EXT_LIBS)
 #
 Ydriver:
 	@+URL="$(url_Ydriver)"  ;  GBRANCH="$(branch_Ydriver)"  ;  GIT="$(git_Ydriver)"; LIB="$(pkgname_Ydriver)"; $(call getsrc_git,"Ydriver"); $(call copy_driver,"Ydriver")
-Ydiago:
+ydiago:
 	@+URL="$(url_Ydiago)"  ;   GBRANCH="$(branch_Ydiago)"   ;  GIT="$(git_Ydiago)";  LIB="$(pkgname_Ydiago)";  $(call getsrc_git,"Ydiago");
 #
 # Libraries (archives)

lib/archive/package.list

@@ -1,7 +1,7 @@
 #
 # Libs list
 #
-EXT_LIBS= yaml futile iotk hdf5 netcdf netcdff etsf_io libxc lapack blacs scalapack petsc slepc fftw fftqe Ydriver Ydiago
+EXT_LIBS= yaml futile iotk hdf5 netcdf netcdff etsf_io libxc lapack blacs scalapack petsc slepc fftw fftqe Ydriver ydiago
 #
 # storing options
 #

lib/ydiago/Makefile.loc

@@ -46,9 +46,11 @@ install: uncompress configure compile
 	 echo "cp ${compdir}/lib/ydiago/$(PACKAGE)/src/libdiago.a $(LIBPATH)/lib/libydiago.a" >> ${compdir}/log/install_$(PACKAGE).log ; \
 	 echo "cp ${compdir}/lib/ydiago/$(PACKAGE)/src/ydiago_interface.mod $(LIBPATH)/include/" >> ${compdir}/log/install_$(PACKAGE).log ; \
 	 echo "chmod +x $(LIBPATH)/lib/libydiago.a" >> ${compdir}/log/install_$(PACKAGE).log ; \
-	 cp ${compdir}/lib/ydiago/$(PACKAGE)/src/libdiago.a $(LIBPATH)/lib/libydiago.a ;\
-	 cp ${compdir}/lib/ydiago/$(PACKAGE)/src/ydiago_interface.mod $(LIBPATH)/include/ ;\
-	 chmod +x $(LIBPATH)/lib/libydiago.a ; \
+	 cp ${compdir}/lib/ydiago/$(PACKAGE)/src/libdiago.a ${compdir}/lib/libydiago.a ;\
+	 cp ${compdir}/lib/ydiago/$(PACKAGE)/src/ydiago_interface.mod ${compdir}/include/ ;\
+	 chmod +x ${compdir}/lib/libydiago.a ; \
+	 touch ${compdir}/config/stamps_and_lists/libydiago.a.stamp;\
+	 echo ydiago_interface >> ${compdir}/src/bse/modules.list;\
 	 touch installed.stamp;\
 	fi
 #

lib/ydiago/make_ydiago.inc.in

@@ -12,7 +12,7 @@ FC               = @FC@
 AR               = @AR@
 
 CFLAGS       	 = @CFLAGS@  #-g -fsanitize=address -fno-omit-frame-pointer 
-YAMBO_FLAGS   	 = #-D_ELPA -D_DOUBLE -D_CUDA -D_OPENMP
+YAMBO_FLAGS   	 = @def_mpi@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_cuda@ #-D_ELPA -D_DOUBLE -D_CUDA -D_OPENMP
 ELPA_INC         = # include directory of elpa
 
 #

src/bse/DOUBLE_project.dep

@@ -17,23 +17,21 @@
  K_correlation_kernel_dir.o
  K_correlation_kernel_std.o
  K_diago_driver.o
- K_diago_hermitian_residuals.o
- K_diago_kerr_residual.o
  K_diago_left_residuals.o
- K_diago_magnons_residual.o
- K_diago_non_hermitian_residuals.o
  K_diago_overlap_matrix.o
  K_diago_perturbative.o
  K_diago_response_functions.o
  K_diago_right_residuals.o
  K_diagonal.o
+ K_diagonalize.o
  K_dipoles.o
  K_dot_product.o
  K_driver.o
  K_driver_init.o
  K_eps_interpolate.o
  K_exchange_collisions.o
  K_exchange_kernel.o
+ K_fill_block_cyclic.o
  K_inversion_Lo.o
  K_inversion_do_it_SLK.o
  K_inversion_do_it_full.o
@@ -46,6 +44,7 @@
  K_multiply_by_V_transpose.o
  K_multiply_by_V_transpose_slepc.o
  K_observables.o
+ K_residuals.o
  K_restart.o
  K_screened_interaction.o
  K_shell_matrix.o

src/bse/K_diagonalize.F

@@ -27,7 +27,7 @@ subroutine K_diagonalize(i_BS_mat, BS_energies, BS_VR, &
   use openmp,         ONLY:n_threads_K
   use LIVE_t,         ONLY:live_timing
   use com,            ONLY:msg
-  use YDIAGO_interface
+  use ydiago_interface
   !
   implicit none
   !

src/bse/K_fill_block_cyclic.F

@@ -19,7 +19,7 @@ subroutine K_fill_block_cyclic(i_BS_mat, diago_mat)
   use cuda_m,         ONLY:have_cuda
   !
   !use, intrinsic :: iso_c_binding, only: c_ptr
-  use YDIAGO_interface
+  use ydiago_interface
   !
   implicit none
   !

src/linear_algebra/PARALLEL_HERMITIAN_diagonalization.F

@@ -32,7 +32,7 @@ subroutine PARALLEL_HERMITIAN_diagonalization(M, V, N, E)
  !
  if (SLK_ORTHO%coordinate(1)==-1) return
  !
- call timing('PARALLEL_HERMITIAN_diagonalization',OPR='start')
+ call timing('PAR_HERM_diago',OPR='start')
  !
  lwork=-1
  lrwork=-1
@@ -65,7 +65,7 @@ subroutine PARALLEL_HERMITIAN_diagonalization(M, V, N, E)
  !
  call LINEAR_ALGEBRA_WS_reset(WS) 
  !
- call timing('PARALLEL_HERMITIAN_diagonalization',OPR='stop')
+ call timing('PAR_HERM_diago',OPR='stop')
  !
 end subroutine PARALLEL_HERMITIAN_diagonalization
 

src/linear_algebra/SERIAL_HERMITIAN_diagonalization.F

@@ -26,7 +26,7 @@ subroutine SERIAL_HERMITIAN_diagonalization(n,M,E)
  allocate(WS%v_cmplx(1))
  !
  if(.not.(l_nl_optics.or.l_real_time)) then
-   call timing('SERIAL_HERMITIAN_diagonalization',OPR='start')
+   call timing('SER_HERM_diago',OPR='start')
    YAMBO_ALLOC(WS%v_real,(max(1,3*n-2)))
  else
    allocate(WS%v_real(max(1,3*n-2)))
@@ -58,7 +58,7 @@ subroutine SERIAL_HERMITIAN_diagonalization(n,M,E)
  call LINEAR_ALGEBRA_WS_reset(WS)
  !
  if(.not.(l_nl_optics.or.l_real_time)) then
-   call timing('SERIAL_HERMITIAN_diagonalization',OPR='stop')
+   call timing('SER_HERM_diago',OPR='stop')
  endif
  !
 end subroutine

src/modules/mod_interfaces.F

@@ -114,7 +114,7 @@ subroutine K_diagonalize(i_BS_mat, BS_energies, BS_VR, &
     use cuda_m,         ONLY:have_cuda
     use parallel_m,     ONLY:MPI_COMM_WORLD
     use openmp,         ONLY:n_threads_K
-    use YDIAGO_interface
+    use ydiago_interface
     implicit none
     integer, intent(in)      :: i_BS_mat
     complex(SP), allocatable :: BS_energies(:)