Tech ydiago

.gitignore

@@ -63,6 +63,7 @@ include/system/*
 lib/install/make_iotk.inc
 lib/iotk/make.sys
 lib/iotk/make_iotk.inc
+lib/ydiago/make_ydiago.inc
 lib/yambo
 lib/*/*stamp
 lib/*/package-installed
@@ -77,10 +78,12 @@ lib/*/lapack-*
 lib/*/fftw-*
 lib/*/blacs*
 lib/*/scalapack-*
+lib/*/elpa-*
 lib/*/petsc-*
 lib/*/slepc-*
 lib/*/futile*
 lib/*/yaml*
+lib/*/Ydiago*
 lib/*/devicexlib*
 lib/hdf5/hdf5*
 lib/external/*

config/configure.ac

@@ -25,6 +25,7 @@ AC_CONFIG_SRCDIR([driver/yambo.F])
 #
 m4_include([config/m4/yambo_remote_compilation_setup.m4])
 m4_include([config/m4/yambo_specific.m4])
+m4_include([config/m4/yambo_diago.m4])
 # 
 #  General
 #
@@ -259,6 +260,9 @@ m4_include([config/m4/device_xlib.m4])
 #
 AC_LANG_PUSH(Fortran)
 # ============================================================================
+# Yambo Libs
+AC_YDIAGO
+# ============================================================================
 # YDB/YAMBOpy
 ACX_SCRIPTS
 # ============================================================================

config/m4/acx_fortran_flags.m4

@@ -43,7 +43,7 @@ i?86*linux*)
     DEBUG_FLAGS="-g -Minform=inform -Mbounds -Mchkptr -Mchkstk -Meh_frame -Mbackslash"
     ;;
   *nvfortran* )
-    SYSFLAGS="-O1 -gopt -Mnoframe -Mdalign -Mbackslash -cpp"
+    SYSFLAGS="-O1 -gopt -Mnoframe -Mdalign -Mbackslash -cpp -c++libs"
     FUFLAGS="-O0 -Mbackslash"
     FCMFLAG="-Mnomain"
     OMPFLAGS="-mp"
@@ -296,7 +296,7 @@ aarch*linux* | arm*linux* )
     DEBUG_FLAGS="-g "
   ;;
   *pgf9* | *ftn* | *pgfortran* | *nvfortran* )
-    SYSFLAGS="-O1 -gopt -Mnoframe -Mdalign -Mbackslash -cpp"
+    SYSFLAGS="-O1 -gopt -Mnoframe -Mdalign -Mbackslash -cpp -c++libs"
     #SYSFLAGS="-O2 -g -Munroll -Mnoframe -Mdalign -Mbackslash -cpp"
     FUFLAGS="-O0 -g -Mbackslash -cpp"
     FCMFLAG="-Mnomain"

config/m4/acx_report.m4

@@ -110,6 +110,13 @@ if test "$internal_slk" = "yes" ; then
   if test "$compile_slk" = "no" ; then SLK_check="I"; fi
 fi
 #
+ELPA_check="-"
+if test "$enable_elpa" = "yes" ; then ELPA_check="E"; fi
+if test "$internal_elpa" = "yes" ; then
+  if test "$compile_elpa" = "yes"; then ELPA_check="C"; fi
+  if test "$compile_elpa" = "no" ; then ELPA_check="I"; fi
+fi
+#
 BLACS_check="-"
 if test "$enable_scalapack" = "yes" ; then BLACS_check="E"; fi
 if test "$internal_blacs" = "yes" ; then
@@ -222,6 +229,7 @@ AC_SUBST(BLAS_check)
 AC_SUBST(LAPACK_check)
 AC_SUBST(BLACS_check)
 AC_SUBST(SLK_check)
+AC_SUBST(ELPA_check)
 AC_SUBST(PETSC_check)
 AC_SUBST(SLEPC_check)
 #
@@ -236,6 +244,13 @@ AC_SUBST(MPI_info)
 #
 # STRIPE [LIB] from paths
 #
+ACX_STRIPE_SUBPATH2($YDIAGO_LIBS,"LIB")
+YDIAGO_LIBS_R=$STRIPE
+ACX_STRIPE_SUBPATH2($YDIAGO_INCS,"INC")
+YDIAGO_INCS_R=$STRIPE
+AC_SUBST(YDIAGO_LIBS_R)
+AC_SUBST(YDIAGO_INCS_R)
+#
 ACX_STRIPE_SUBPATH($IOTK_LIBS,"LIB")
 IOTK_LIBS_R=$STRIPE
 ACX_STRIPE_SUBPATH($IOTK_INCS,"INC")
@@ -313,6 +328,13 @@ SCALAPACK_INCS_R=$STRIPE
 AC_SUBST(SCALAPACK_LIBS_R)
 AC_SUBST(SCALAPACK_INCS_R)
 #
+ACX_STRIPE_SUBPATH($ELPA_LIBS,"LIB")
+ELPA_LIBS_R=$STRIPE
+ACX_STRIPE_SUBPATH($ELPA_INCS,"INC")
+ELPA_INCS_R=$STRIPE
+AC_SUBST(ELPA_LIBS_R)
+AC_SUBST(ELPA_INCS_R)
+#
 ACX_STRIPE_SUBPATH($BLACS_LIBS,"LIB")
 BLACS_LIBS_R=$STRIPE
 ACX_STRIPE_SUBPATH($BLACS_INCS,"INC")

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/scalapack.m4

@@ -11,25 +11,48 @@ AC_DEFUN([AC_SLK_SETUP],[
 AC_ARG_ENABLE(par_linalg,   AS_HELP_STRING([--enable-par-linalg],[Use parallel linear algebra. Default is no]))
 AC_ARG_WITH(blacs_libs,    [AS_HELP_STRING([--with-blacs-libs=(libs|mkl)],[Use BLACS libraries <libs> or setup MKL],[32])])
 AC_ARG_WITH(scalapack_libs,[AS_HELP_STRING([--with-scalapack-libs=(libs|mkl)],[Use SCALAPACK libraries <libs> or setup MKL],[32])])
+AC_ARG_WITH(elpa_libs,     [AS_HELP_STRING([--with-elpa-libs=(libs)],[Use ELPA libraries <libs>],[32])])
+AC_ARG_WITH(elpa_includedir,AS_HELP_STRING([--with-elpa-includedir=<path>],[Path to the elpa include directory],[32]))
 
 SCALAPACK_LIBS=""
 BLACS_LIBS=""
+ELPA_LIBS=""
+ELPA_INCS=""
 
 reset_LIBS="$LIBS"
 
 enable_scalapack="no"
 enable_blacs="no"
+enable_elpa="no"
+
 internal_slk="no"
 internal_blacs="no"
+internal_elpa="no"
+
 compile_slk="no"
 compile_blacs="no"
+compile_elpa="no"
+
 #
 # Set fortran linker names of BLACS/SCALAPACK functions to check for.
 #
 blacs_routine="blacs_set"
 scalapack_routine="pcheev"
+elpa_routine="elpa_init"
 mpi_routine=MPI_Init
 #
+AC_LANG([Fortran])       
+testprog_elpa="AC_LANG_PROGRAM([],[
+ use elpa
+ !class(elpa_t), pointer :: elpa
+ integer :: success
+ ! We urge the user to always check the error code of all ELPA functions
+ if (elpa_init(20200417) /= elpa_ok) then
+   print *, 'ELPA API version not supported'
+   stop
+ endif
+])"
+#
 # Search for MKL-Scalapack
 #
 try_mkl_scalapack="no"
@@ -85,6 +108,12 @@ case $with_scalapack_libs in
   *) enable_scalapack="check"; SCALAPACK_LIBS="$with_scalapack_libs" ;;
 esac
 #
+case $with_elpa_libs in
+  yes) enable_elpa="internal" ;;
+  no) enable_elpa="no" ;;
+  *) enable_elpa="check"; ELPA_LIBS="$with_elpa_libs" ; ELPA_INCS="$IFLAG$with_elpa_includedir" ;;
+esac
+#
 if test "$mpibuild"  = "yes"; then
   #
   if test "$enable_blacs" = "check" ; then
@@ -121,6 +150,27 @@ if test "$mpibuild"  = "yes"; then
     fi
   fi
   #
+  if test "$enable_elpa" = "check" ; then
+    acx_elpa_save_LIBS="$ELPA_LIBS"
+    LIBS="$LIBS $FLIBS $SCALAPACK_LIBS $LAPACK_LIBS $BLAS_LIBS $BLACS_LIBS"
+    # First, check ELPA_LIBS environment variable
+    if test "x$ELPA_LIBS" != x; then
+      save_LIBS="$LIBS"; LIBS="$ELPA_LIBS $LIBS"
+      save_FCFLAGS="$FCFLAGS"; FCFLAGS="$ELPA_INCS/modules/ $FCFLAGS"
+      #AC_MSG_CHECKING([for $elpa_routine in $ELPA_LIBS])
+      #AC_TRY_LINK_FUNC($elpa_routine, [enable_elpa="yes"], [enable_elpa="internal"; ELPA_LIBS=""])
+      #AC_MSG_RESULT($enable_elpa)
+      AC_MSG_CHECKING([for $elpa_routine in $ELPA_LIBS])
+      AC_LINK_IFELSE($testprog_elpa,  [enable_elpa="yes"; elpa_msg="yes"], [enable_elpa="internal"; elpa_msg="not working, fallback to internal"; ELPA_LIBS=""])
+      AC_MSG_RESULT($enable_elpa)
+      ELPA_LIBS="$acx_elpa_save_LIBS"
+      LIBS="$save_LIBS"
+      FCFLAGS="$save_FCFLAGS"
+    else
+      enable_elpa="no";
+    fi
+  fi
+  #
   if test x"$enable_par_linalg" = "xyes"; then
     if test x"$enable_int_linalg" = "xyes"; then
       enable_blacs="internal";
@@ -131,6 +181,14 @@ if test "$mpibuild"  = "yes"; then
     fi
   fi
   #
+  #if test x"$enable_par_linalg" = "xyes"; then
+  #  if test x"$enable_int_linalg" = "xyes"; then
+  #    enable_elpa="internal";
+  #  else
+  #    if test "$enable_elpa" = "no"; then enable_elpa="internal"; fi
+  #  fi
+  #fi
+  #
   if test "$mpif_found" = "yes" && test "$enable_blacs" = "internal"; then
     enable_blacs="yes";
     internal_blacs="yes";
@@ -153,31 +211,65 @@ if test "$mpibuild"  = "yes"; then
     fi
   fi
   #
+  if test "$mpif_found" = "yes" && test "$enable_elpa" = "internal"; then
+    enable_elpa="yes"
+    internal_elpa="yes"
+    ELPA_LIBS="${extlibs_path}/${FCKIND}/${FC}/${GPU_SUPPORT}/lib/libelpa.a"
+    ELPA_INCS="${IFLAG}${extlibs_path}/${FCKIND}/${FC}/${GPU_SUPPORT}/include/"
+    if test -e "${extlibs_path}/${FCKIND}/${FC}/${GPU_SUPPORT}/lib/libelpa.a"; then
+      compile_elpa="no"
+    else
+      compile_elpa="yes"
+    fi
+  fi
+  #
 fi
 #
 if test "$enable_blacs" = "yes" && test "$enable_scalapack" = "yes" ; then
   def_scalapack="-D_SCALAPACK"
+  if test "$enable_elpa" = "yes" ; then
+    def_elpa="-D_ELPA"
+  else
+    enable_elpa="no"
+    def_elpa=""
+    ELPA_LIBS=""
+    ELPA_INCS=""
+    compile_elpa="no"
+    internal_elpa="no"
+  fi
 else
   enable_scalapack="no"
   enable_blacs="no"
+  enable_elpa="no"
   def_scalapack=""
+  def_elpa=""
   BLACS_LIBS=""
   SCALAPACK_LIBS=""
+  ELPA_LIBS=""
+  ELPA_INCS=""
   compile_blacs="no"
   compile_slk="no"
+  compile_elpa="no"
   internal_blacs="no"
   internal_slk="no"
+  internal_elpa="no"
 fi
 #
 LIBS="$reset_LIBS"
 #
 AC_SUBST(BLACS_LIBS)
 AC_SUBST(SCALAPACK_LIBS)
+AC_SUBST(ELPA_LIBS)
+AC_SUBST(ELPA_INCS)
 AC_SUBST(enable_scalapack)
+AC_SUBST(enable_elpa)
 AC_SUBST(def_scalapack)
+AC_SUBST(def_elpa)
 AC_SUBST(compile_slk)
 AC_SUBST(internal_slk)
 AC_SUBST(compile_blacs)
 AC_SUBST(internal_blacs)
+AC_SUBST(compile_elpa)
+AC_SUBST(internal_elpa)
 
 ])

config/m4/yambo_diago.m4

@@ -0,0 +1,30 @@
+#
+# License-Identifier: GPL
+#
+# Copyright (C) 2016 The Yambo Team
+#
+# Authors (see AUTHORS file for details): AM
+#
+AC_DEFUN([AC_YDIAGO],[
+
+#
+AC_ARG_WITH(ydiago-branch,[AS_HELP_STRING([--with-ydiago-branch=<branch>],[Use the <branch> of the ydiago repository.],[32])],,[with_ydiago_branch=none])
+#
+AC_CONFIG_FILES([lib/ydiago/make_ydiago.inc:lib/ydiago/make_ydiago.inc.in])
+if test x"$with_ydiago_branch" = "xnone"; then
+ ydiago_check="D"; 
+else
+ ydiago_check="G"; 
+fi
+#YDIAGO_LIBS="${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)
+
+AC_SUBST(ydiago_check)
+AC_SUBST(with_ydiago_branch)
+
+])

config/mk/global/actions/compile_external_libraries.mk

@@ -39,7 +39,11 @@ blacs: scalapack
 	@if test "$(do_blacs)" = yes ; then LIBS="blacs" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) blacs-dl; $(mk_external_lib); fi
 scalapack: lapack
 	@if test "$(do_slk)" = yes ; then LIBS="scalapack" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) scalapack-dl ; $(mk_external_lib); fi
+elpa: scalapack blacs
+	@if test "$(do_elpa)" = yes ; then LIBS="elpa" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) elpa-dl ; $(mk_external_lib); fi
 petsc:
 	@if test "$(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; $(mk_external_lib); fi
+ydiago: scalapack blacs elpa
+	@if test "$(do_ydiago)" = yes ; then LIBS="ydiago" ; BASE="lib"; $(MAKE) $(MAKEFLAGS) ydiago-dl; $(mk_external_lib); fi

config/mk/global/actions/download_external_libraries.mk

@@ -35,7 +35,11 @@ blacs-dl:
 	@LIB2DO="blacs"; $(get_external_libraries)
 scalapack-dl: 
 	@LIB2DO="scalapack"; $(get_external_libraries)
+elpa-dl: 
+	@LIB2DO="elpa"; $(get_external_libraries)
 petsc-dl: 
 	@LIB2DO="petsc"; $(get_external_libraries)
 slepc-dl: 
 	@LIB2DO="slepc"; $(get_external_libraries)
+ydiago-dl:
+	@LIB2DO="ydiago"; $(get_external_libraries)

config/mk/global/defs.mk.in

@@ -11,13 +11,15 @@ mpi         = @def_mpi@
 make        = @MAKE@
 netcdf      = @def_netcdf@
 scalapack   = @def_scalapack@
+elpa        = @def_elpa@
 slepc       = @def_slepc@
 fft         = @def_fft@
-xcpp        = @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_memory_profile@ @def_uspp@ @def_gpu@ @def_yaml@
+xcpp        = @def_netcdf@ @def_mpi@ @def_fft@ @def_slepc@ @def_scalapack@ @def_elpa@ @def_compiler@ @def_dp@ @def_openmp@ @def_time_profile@ @def_memory_profile@ @def_uspp@ @def_gpu@ @def_yaml@
 p2ycpp      = @PW_CPP@
 keep_objs   = @enable_keep_objects@
 do_blacs    = @compile_blacs@
 do_slk      = @compile_slk@
+do_elpa     = @compile_elpa@
 do_lapack   = @compile_lapack@
 do_fftw     = @compile_fftw@
 do_fftqe    = @compile_fftqe@
@@ -33,6 +35,7 @@ do_libxc    = @compile_libxc@
 do_devxlib  = @compile_devxlib@
 do_petsc    = @compile_petsc@
 do_slepc    = @compile_slepc@
+do_ydiago   = yes
 shell       = @SHELL@
 package_bugreport = @PACKAGE_BUGREPORT@
 prefix      = @prefix@