GPL master updated fater merge of develop with devel-uspp

config/Makefile.in

@@ -178,6 +178,7 @@ ext-libs:
 # Internal libs #
 #
 int-libs:
+	@+LIBS2DO="qe_pseudo"; DIR2GO="lib" ; VPATH="$(topdir)/lib" ; $(mklib_internal)
 	@+LIBS2DO="slatec"; DIR2GO="lib" ; VPATH="$(topdir)/lib" ; $(mklib_internal)
 	@+LIBS2DO="math77"; DIR2GO="lib" ; VPATH="$(topdir)/lib" ; $(mklib_internal)
 	@+LIBS2DO="local" ; DIR2GO="lib" ; VPATH="$(topdir)/lib" ; $(mklib_internal)
@@ -205,14 +206,14 @@ yambo: libs
 # Yambo PROJECTS #
 # 
 yambo_kerr: libs
-	@+LIBS2DO="$(PJ_RTLIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT -D_ELPH -D_KERR"; $(mksrc)
-	@+X2DO="yambo_kerr"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(PJ_RTLIBS_LD)";ADF="-D_RT -D_ELPH -D_KERR"; $(mkx)
+	@+LIBS2DO="$(MAIN_LIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_KERR"; $(mksrc)
+	@+X2DO="yambo_kerr"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(MAIN_LIBS_LD)";ADF="-D_KERR"; $(mkx)
 yambo_rt: libs
-	@+LIBS2DO="$(PJ_RTLIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT -D_ELPH"; $(mksrc)
-	@+X2DO="yambo_rt"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(PJ_RTLIBS_LD)"; ADF="-D_RT -D_ELPH"; $(mkx)
+	@+LIBS2DO="$(PJ_RTLIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT"; $(mksrc)
+	@+X2DO="yambo_rt"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(PJ_RTLIBS_LD)"; ADF="-D_RT"; $(mkx)
 yambo_nl: libs
-	@+LIBS2DO="$(PJ_NLLIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_NL -D_RT -D_ELPH"; $(mksrc)
-	@+X2DO="yambo_nl"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(PJ_NLLIBS_LD)"; ADF="-D_NL -D_RT -D_ELPH"; $(mkx)
+	@+LIBS2DO="$(PJ_NLLIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_NL -D_RT"; $(mksrc)
+	@+X2DO="yambo_nl"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(PJ_NLLIBS_LD)"; ADF="-D_NL -D_RT"; $(mkx)
 yambo_ph: libs
 	@+LIBS2DO="$(MAIN_LIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_ELPH"; $(mksrc)
 	@+X2DO="yambo_ph"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(MAIN_LIBS_LD)"; ADF="-D_ELPH"; $(mkx)
@@ -248,15 +249,15 @@ ypp_ph: libs
 	@+X2DO="ypp_ph"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(YPP_MAIN_LIBS_LD)"; \
 	X_ypp_LIBS="$(YPPPH_LIBS_LD) elph"; ADF="-D_YPP_ELPH"; $(mk_ypp_x)
 ypp_rt: libs
-	@+LIBS2DO="$(YPPRT_MAIN_LIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT -D_ELPH -D_YPP_RT"; $(mksrc)
-	@+LIBS2DO="$(YPPRT_LIBS)"; XPATH="ypp"; VPATH="$(topdir)/ypp"; ADF="-D_ELPH -D_YPP_RT -D_YPP_ELPH"; $(mk_ypp_src)
+	@+LIBS2DO="$(YPPRT_MAIN_LIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT -D_YPP_RT"; $(mksrc)
+	@+LIBS2DO="$(YPPRT_LIBS)"; XPATH="ypp"; VPATH="$(topdir)/ypp"; ADF="-D_YPP_RT"; $(mk_ypp_src)
 	@+X2DO="ypp_rt"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(YPPRT_MAIN_LIBS_LD)"; \
 	X_ypp_LIBS="$(YPPRT_LIBS_LD)"; ADF="-D_YPP_RT"; $(mk_ypp_x)
 ypp_nl: libs
-	@+LIBS2DO="$(YPPNL_MAIN_LIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT -D_NL -D_ELPH -D_YPP_NL"; $(mksrc)
-	@+LIBS2DO="$(YPPRT_LIBS)"; XPATH="ypp"; VPATH="$(topdir)/ypp"; ADF="-D_ELPH -D_YPP_RT -D_YPP_NL -D_YPP_ELPH"; $(mk_ypp_src)
+	@+LIBS2DO="$(YPPNL_MAIN_LIBS)"; XPATH="src"; VPATH="$(topdir)/src"; ADF="-D_RT -D_NL -D_YPP_NL"; $(mksrc)
+	@+LIBS2DO="$(YPPRT_LIBS)"; XPATH="ypp"; VPATH="$(topdir)/ypp"; ADF="-D_YPP_RT -D_YPP_NL"; $(mk_ypp_src)
 	@+X2DO="ypp_nl"; XPATH="driver"; VPATH="$(topdir)/driver"; XLIBS="$(YPPRT_MAIN_LIBS_LD)"; \
-	X_ypp_LIBS="$(YPPRT_LIBS_LD)"; ADF=" -D_YPP_NL -D_YPP_RT -D_YPP_ELPH"; $(mk_ypp_x)
+	X_ypp_LIBS="$(YPPRT_LIBS_LD)"; ADF="-D_YPP_NL -D_YPP_RT"; $(mk_ypp_x)
 #
 clean_fast: 
 	@$(objects_clean)

config/acx_fortran_flags.m4

@@ -74,10 +74,10 @@ i?86*linux*)
     FCMFLAG=""
     OMPFLAGS="-fopenmp"
     NETCDFFLAGS="-DgFortran"
-    DEBUG_FLAGS="-Wall -pedantic -fbounds-check"
+    DEBUG_FLAGS="-Wall -pedantic -fbounds-check -ffpe-trap=invalid,zero,overflow"
     ;;
   *ifort*)
-    DEBUG_FLAGS="-CA -CB"
+    DEBUG_FLAGS="-CA -CB -fpe0"
     OMPFLAGS="-openmp"
     NETCDFFLAGS="-DpgiFortran"
     CPU_FLAG=""
@@ -130,7 +130,7 @@ i?86*linux*)
     FCMFLAG=""
     OMPFLAGS="-fopenmp"
     NETCDFFLAGS="-DgFortran"
-    DEBUG_FLAGS="-Wall -pedantic -fbounds-check"
+    DEBUG_FLAGS="-Wall -pedantic -fbounds-check -ffpe-trap=invalid,zero,overflow"
     ;;
   *g95*)
     SYSFLAGS="-g -O3 -fno-second-underscore -mtune=pentium4"
@@ -139,7 +139,7 @@ i?86*linux*)
     DEBUG_FLAGS="-Wall -pedantic -fbounds-check -ftrace=full"
     ;;
   *ifort*)
-    DEBUG_FLAGS="-CA -CB"
+    DEBUG_FLAGS="-CA -CB -fpe0"
     CPU_FLAG=""
     case "${FCVERSION}" in
       *1*)
@@ -178,7 +178,7 @@ ia64*linux* )
     FCMFLAG=""
     OMPFLAGS="-fopenmp"
     NETCDFFLAGS="-DgFortran"
-    DEBUG_FLAGS="-Wall -pedantic -fbounds-check "
+    DEBUG_FLAGS="-Wall -pedantic -fbounds-check -ffpe-trap=invalid,zero,overflow"
     ;;
   *g95*)
     SYSFLAGS="-g -O3 -fbackslash -fno-second-underscore"
@@ -196,7 +196,7 @@ ia64*linux* )
     NETCDFFLAGS="-DpgiFortran"
     ;;
   *ifort*)
-    DEBUG_FLAGS="-CA -CB"
+    DEBUG_FLAGS="-CA -CB -fpe0"
     CPU_FLAG=""
     case "${FCVERSION}" in
       *1*)
@@ -247,7 +247,7 @@ ia64*linux* )
     FCMFLAG=""
     OMPFLAGS="-fopenmp"
     NETCDFFLAGS="-DgFortran"
-    DEBUG_FLAGS="-Wall -pedantic -fbounds-check "
+    DEBUG_FLAGS="-Wall -pedantic -fbounds-check -ffpe-trap=invalid,zero,overflow"
     ;;
   *g95*)
     SYSFLAGS="-g -O3 -fbackslash -fno-second-underscore"
@@ -265,7 +265,7 @@ ia64*linux* )
     NETCDFFLAGS="-DpgiFortran"
     ;;
   *ifort*)
-    DEBUG_FLAGS="-CA -CB"
+    DEBUG_FLAGS="-CA -CB -fpe0"
     OMPFLAGS="-openmp"
     CPU_FLAG=""
     case "${FCVERSION}" in

config/configure.ac

@@ -217,6 +217,7 @@ m4_include([config/scripts.m4])
 # ============================================================================
 # MPI
 m4_include([config/mpi.m4])
+m4_include([config/repos.list])
 # 
 # ============================================================================
 #  Libs
@@ -265,9 +266,9 @@ ACX_LIBXC
 ACX_REPORT()
 # ============================================================================
 AC_CONFIG_HEADERS([include/c_defs.h:include/c_defs.h.in])
-AC_CONFIG_FILES([config/setup config/Makefile config/report
+AC_CONFIG_FILES([config/setup config/Makefile config/report config/msg_ydb
                  src/wf_and_fft/sgfft.F
-                 sbin/make_makefile.sh sbin/objects_store.sh
+                 sbin/make_makefile.sh sbin/objects_store.sh sbin/generate_gpl.sh
                  driver/codever.h driver/editor.h src/external_c/.objects])
 #
 AC_OUTPUT

config/iotk.m4

@@ -126,41 +126,18 @@ AC_SUBST(IOTK_LIBS)
 # ============================================================================
 # check for p2y versions
 #
-AC_ARG_WITH(p2y_version, AC_HELP_STRING([--with-p2y-version=<flags>],
- [Format version for PW 2 YAMBO : <export> <qexml> <qexsd> <qexsd-hdf5>],[32]))
+AC_ARG_ENABLE(p2y_hdf5_support, AC_HELP_STRING([--enable-p2y-hdf5-support],
+ [Activate HDF5 support in p2y. Default is no.]))
 
-AC_MSG_CHECKING([for p2y version])
-
-PW_VER="qexml"
-PW_CPP="-D_P2Y_QEXML"
-if test "$compile_p2y" = "yes"; then
- if test "$with_p2y_version" = "export"; then
-  PW_VER="export"
-  PW_CPP="-D_P2Y_EXPORT"
- fi
- if test "$with_p2y_version" = "qexml" || test "$with_p2y_version" = "QEXML" ; then
-  PW_VER="qexml"
-  PW_CPP="-D_P2Y_QEXML"
- fi
- if test "$with_p2y_version" = "qexsd" || test "$with_p2y_version" = "QEXSD" ; then
-  PW_VER="qexsd"
-  PW_CPP="-D_P2Y_QEXSD"
- fi
- if test "$with_p2y_version" = "qexsd-hdf5" || test "$with_p2y_version" = "QEXSD-HDF5" ; then
-  if test "x$hdf5" = "xyes" ; then
-    PW_VER="qexsd-hdf5"
-    PW_CPP="-D_P2Y_QEXSD -D_P2Y_QEXSD_HDF5"
-  else
-    PW_VER="qexsd"
-    PW_CPP="-D_P2Y_QEXSD"
-  fi
- fi
+if test x"$enable_p2y_hdf5_support" = "xyes" && test "x$hdf5" = "xyes" ; then
+   PW_VER="hdf5-support"
+   PW_CPP="-D_P2Y_QEXSD_HDF5"
+else
+   PW_VER=
+   PW_CPP=
 fi
 
-AC_MSG_RESULT([$PW_VER])
-
 AC_SUBST(PW_VER)
 AC_SUBST(PW_CPP)
 
-
 ])

config/version.m4

@@ -1,10 +1,10 @@
-AC_INIT(Yambo, 4.3.0 r.108 (based on r.15472 h.fb5eb56), yambo@yambo-code.org)
+AC_INIT(Yambo, 4.3.0 r.108 (based on r.15592 h.8421a72), yambo@yambo-code.org)
 SVERSION="4"
 SSUBVERSION="3"
 SPATCHLEVEL="0"
-SREVISION="108"
-BASE_REV="15472"
-SHASH="fb5eb56"
+SREVISION="116"
+BASE_REV="15592"
+SHASH="8421a72"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

configure

@@ -1,6 +1,6 @@
 #! /bin/sh
 # Guess values for system-dependent variables and create Makefiles.
-# Generated by GNU Autoconf 2.69 for Yambo 4.3.0 r.108 (based on r.15472 h.fb5eb56).
+# Generated by GNU Autoconf 2.69 for Yambo 4.3.0 r.15592 h.8421a72.
 #
 # Report bugs to <yambo@yambo-code.org>.
 #
@@ -580,8 +580,8 @@ MAKEFLAGS=
 # Identity of this package.
 PACKAGE_NAME='Yambo'
 PACKAGE_TARNAME='yambo'
-PACKAGE_VERSION='4.3.0 r.108 (based on r.15472 h.fb5eb56)'
-PACKAGE_STRING='Yambo 4.3.0 r.108 (based on r.15472 h.fb5eb56)'
+PACKAGE_VERSION='4.3.0 r.15592 h.8421a72'
+PACKAGE_STRING='Yambo 4.3.0 r.15592 h.8421a72'
 PACKAGE_BUGREPORT='yambo@yambo-code.org'
 PACKAGE_URL=''
 
@@ -1490,7 +1490,7 @@ 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 4.3.0 r.108 (based on r.15472 h.fb5eb56) to adapt to many kinds of systems.
+\`configure' configures Yambo 4.3.0 r.15592 h.8421a72 to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1556,7 +1556,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 4.3.0 r.108 (based on r.15472 h.fb5eb56):";;
+     short | recursive ) echo "Configuration of Yambo 4.3.0 r.15592 h.8421a72:";;
    esac
   cat <<\_ACEOF
 
@@ -1744,7 +1744,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 4.3.0 r.108 (based on r.15472 h.fb5eb56)
+Yambo configure 4.3.0 r.15592 h.8421a72
 generated by GNU Autoconf 2.69
 
 Copyright (C) 2012 Free Software Foundation, Inc.
@@ -2423,7 +2423,7 @@ 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 4.3.0 r.108 (based on r.15472 h.fb5eb56), which was
+It was created by Yambo $as_me 4.3.0 r.15592 h.8421a72, which was
 generated by GNU Autoconf 2.69.  Invocation command line was
 
   $ $0 $@
@@ -2774,9 +2774,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="4"
 SSUBVERSION="3"
 SPATCHLEVEL="0"
-SREVISION="108"
-BASE_REV="15472"
-SHASH="fb5eb56"
+SREVISION="15592"
+SHASH="8421a72"
 
 
 
@@ -8931,6 +8930,12 @@ fi
 
 
 
+#
+# URL's
+#
+url_ydb=https://github.com/yambo-code/ydb.git
+#url_yambopy=https://github.com/yambo-code/yambo/files/855477/$(tarball_netcdff)
+
 #
 # ============================================================================
 #  Libs
@@ -13253,7 +13258,7 @@ fi
 # ============================================================================
 ac_config_headers="$ac_config_headers include/c_defs.h:include/c_defs.h.in"
 
-ac_config_files="$ac_config_files config/setup config/Makefile config/report src/wf_and_fft/sgfft.F sbin/make_makefile.sh sbin/objects_store.sh driver/codever.h driver/editor.h src/external_c/.objects"
+ac_config_files="$ac_config_files config/setup config/Makefile config/report config/msg_ydb src/wf_and_fft/sgfft.F sbin/make_makefile.sh sbin/objects_store.sh sbin/generate_gpl.sh driver/codever.h driver/editor.h src/external_c/.objects"
 
 #
 cat >confcache <<\_ACEOF
@@ -13762,7 +13767,7 @@ 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 4.3.0 r.108 (based on r.15472 h.fb5eb56), which was
+This file was extended by Yambo $as_me 4.3.0 r.15592 h.8421a72, which was
 generated by GNU Autoconf 2.69.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -13824,7 +13829,7 @@ _ACEOF
 cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
 ac_cs_config="`$as_echo "$ac_configure_args" | sed 's/^ //; s/[\\""\`\$]/\\\\&/g'`"
 ac_cs_version="\\
-Yambo config.status 4.3.0 r.108 (based on r.15472 h.fb5eb56)
+Yambo config.status 4.3.0 r.15592 h.8421a72
 configured by $0, generated by GNU Autoconf 2.69,
   with options \\"\$ac_cs_config\\"
 
@@ -13952,9 +13957,11 @@ do
     "config/setup") CONFIG_FILES="$CONFIG_FILES config/setup" ;;
     "config/Makefile") CONFIG_FILES="$CONFIG_FILES config/Makefile" ;;
     "config/report") CONFIG_FILES="$CONFIG_FILES config/report" ;;
+    "config/msg_ydb") CONFIG_FILES="$CONFIG_FILES config/msg_ydb" ;;
     "src/wf_and_fft/sgfft.F") CONFIG_FILES="$CONFIG_FILES src/wf_and_fft/sgfft.F" ;;
     "sbin/make_makefile.sh") CONFIG_FILES="$CONFIG_FILES sbin/make_makefile.sh" ;;
     "sbin/objects_store.sh") CONFIG_FILES="$CONFIG_FILES sbin/objects_store.sh" ;;
+    "sbin/generate_gpl.sh") CONFIG_FILES="$CONFIG_FILES sbin/generate_gpl.sh" ;;
     "driver/codever.h") CONFIG_FILES="$CONFIG_FILES driver/codever.h" ;;
     "driver/editor.h") CONFIG_FILES="$CONFIG_FILES driver/editor.h" ;;
     "src/external_c/.objects") CONFIG_FILES="$CONFIG_FILES src/external_c/.objects" ;;

include/version.inc

@@ -1,6 +1,6 @@
 code_version(1)=4
 code_version(2)=3
 code_version(3)=0
-code_hash='fb5eb56'
-code_revision=15472
-code_GPL_revision=108
+code_hash='8421a72'
+code_revision=15592
+code_GPL_revision=116

interfaces/p2y/.objects

@@ -1,19 +1,9 @@
-#if defined _P2Y_EXPORT
 
-objs = pw_errore.o mod_pw_data.o mod_pw_export.o \
-       mod_p2y.o \
-       p2y_db1.o p2y_wf.o p2y_i.o 
-
-#elif defined _P2Y_QEXML || defined _P2Y_QEXSD
-
-objs_qexsd = qexsd_p2y.o qeh5_module.o
-
-objs = pw_errore.o mod_pw_data.o qexml.o $(objs_qexsd) \
-       mod_p2y.o numrec_kinds.o mod_numerical.o \
+objs = mod_pw_data.o qexml.o qexsd_p2y.o qeh5_module.o qexpt_p2y.o \
+       pw_pseudo_read.o mod_p2y.o numrec_kinds.o mod_numerical.o \
        numrec_module.o numrec_locate.o numrec_polint.o numrec_polcof.o numrec_ddpoly.o num_interpolation_module.o \
 	   pw_struct_module.o pw_basis_module.o pw_wfc_module.o \
-	   pw_pseudo_module.o pw_atoms_module.o \
-       PP_PWscf_driver.o PP_PWscf_comp.o p2y_db1.o p2y_wf.o p2y_i.o
+	   pw_pseudo_module.o pw_atoms_module.o pw_setqf.o qe_pseudo_init.o \
+       PP_PWscf_driver.o PP_PWscf_comp.o PP_PWscf_comp_nlcc.o p2y_db1.o p2y_wf.o p2y_i.o
 
-#endif
 

interfaces/p2y/PP_PWscf_comp.F

@@ -30,7 +30,7 @@ subroutine PP_PWscf_comp(basis,atoms)
   !
   use pars,                  ONLY:SP,DP
   use electrons,     ONLY:n_spinor
-  use pseudo,        ONLY:pp_table,pp_kb,pp_kbd,pp_kbs
+  use pseudo,        ONLY:pp_kb,pp_kbd,pp_kbs
   !
   implicit none
   !
@@ -62,8 +62,8 @@ subroutine PP_PWscf_comp(basis,atoms)
       dfl=0._SP
       do ipw=1,npw
         if(KpG_norm(ipw) < 1.E-5) cycle
-        fl(ipw) = num_interpolation_calc(psp%interpolation(ibeta),KpG_norm(ipw),3)
-        dfl(ipw) = num_interpolation_calc_der(psp%interpolation(ibeta),KpG_norm(ipw),3,ider=1)
+        fl(ipw) = num_interpolation_calc(psp%interp_beta(ibeta),KpG_norm(ipw),3)
+        dfl(ipw) = num_interpolation_calc_der(psp%interp_beta(ibeta),KpG_norm(ipw),3,ider=1)
       enddo
       kb_E = psp%d(ibeta)/basis%struct%a_omega*0.5_SP  ! 0.5 = Ry2Ha
       pp_kbs(itype,ibeta) = kb_E/abs(kb_E)