Merge pull request #82 from QuantumPackage/master

Bugfix

configure

@@ -3,9 +3,6 @@
 # Quantum Package configuration script
 #
 
-unset CC
-unset CXX
-
 TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
 eval set -- "$TEMP"
 
@@ -14,6 +11,10 @@ echo "QP_ROOT="$QP_ROOT
 unset CC
 unset CCXX
 
+# Force GCC instead of ICC for dependencies
+export CC=gcc
+
+
 # When updating version, update also etc files
 
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
@@ -26,7 +27,7 @@ IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar
 LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
 NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
 OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz"
+RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
 ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
 ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
 
@@ -81,7 +82,7 @@ function execute () {
 }
 
 PACKAGES=""
-OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib.v0.11.0 ppx_sexp_conv ppx_deriving getopt"
+OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
 
 while true ; do
     case "$1" in
@@ -382,8 +383,8 @@ EOF
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file resultsFile.tar.gz 
-              mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/"
+              mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
-              rm --recursive --force resultsFile-master resultsFile.tar.gz
+              rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
 
     elif [[ ${PACKAGE} = bats ]] ; then

data/basis/00_README.rst

@@ -1,4 +1,11 @@
-# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal
+# IMPORTANT NOTICE:
+# Basis sets were obtained from the old EMSL Basis Set Exchange web site
+# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site
+# https://www.basissetexchange.org contains updated versions of the basis
+# sets with eventually the same name, but different data.
+# 
+# Users are advised to use data from www.basissetexchange.org instead of the
+# file provided in this directory.
 
 # File                         Name on EMSL BSE                         Description
 

ocaml/qp_create_ezfio.ml

@@ -644,7 +644,7 @@ If a file with the same name as the basis set exists, this file will be read.  O
 
       { opt=Optional ; short='c'; long="charge";
         arg=With_arg "<int>";
-        doc="Total charge of the molecule. Default is 0."} ;
+        doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
 
       { opt=Optional ; short='d'; long="dummy";
         arg=With_arg "<float>";
@@ -686,7 +686,10 @@ If a file with the same name as the basis set exists, this file will be read.  O
   let charge =
     match Command_line.get "charge" with
     | None -> 0
-    | Some x -> int_of_string x
+    | Some x -> ( if x.[0] = 'm' then
+                    ~- (int_of_string (String.sub x 1 (String.length x - 1)))
+                  else                                                                                                                                                       
+                    int_of_string x )
   in
 
   let dummy =

src/cipsi/slave_cipsi.irp.f

@@ -117,8 +117,12 @@ subroutine run_slave_main
         call mpi_print('zmq_get_dvector state_average_weight')
       IRP_ENDIF
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
+      IRP_IF MPI_DEBUG
+        call mpi_print('zmq_get_dvector selection_weight')
+      IRP_ENDIF
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
       pt2_e0_denominator(1:N_states) = energy(1:N_states)
-      TOUCH pt2_e0_denominator state_average_weight threshold_generators
+      TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
 
       if (mpi_master) then
         print *,  'N_det', N_det
@@ -127,6 +131,7 @@ subroutine run_slave_main
         print *,  'pt2_e0_denominator', pt2_e0_denominator
         print *,  'pt2_stoch_istate', pt2_stoch_istate
         print *,  'state_average_weight', state_average_weight
+        print *,  'selection_weight', selection_weight
       endif
       call wall_time(t1)
       call write_double(6,(t1-t0),'Broadcast time')