Merge branch 'master' into dev

configure

@@ -15,19 +15,19 @@ unset CCXX
 export CC=gcc
 
 
-# When updating version, update also etc files
+# /!\ When updating version, update also etc files
 
+EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
 BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
 DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
-EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz"
 F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
 GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
 IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
 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"
 
@@ -177,6 +177,19 @@ function find_dir() {
 }
 
 
+# Extract EZFIO if needed
+EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
+if [[ ${EZFIO} = $(not_found) ]] ; then
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              tar --gunzip --extract --file ${EZFIO_TGZ} 
+              rm -rf ezfio
+              mv EZFIO ezfio
+EOF
+fi
+
+
+
 if [[ "${PACKAGES}.x" != ".x" ]] ; then
         printf "\e[0;31m"
         echo ""
@@ -342,16 +355,6 @@ EOF
             fi
 
             
-    elif [[ ${PACKAGE} = ezfio ]] ; then
-
-            download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file ezfio.tar.gz
-              rm -rf ezfio
-              mv EZFIO-* ezfio
-EOF
-
 
     elif [[ ${PACKAGE} = zlib ]] ; then
 
@@ -383,8 +386,8 @@ 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
@@ -458,12 +461,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then
         fail
 fi
 
-EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
-if [[ ${EZFIO} = $(not_found) ]] ; then
-        error "EZFIO (ezfio) is not installed."
-        fail
-fi
-
 ZLIB=$(find_lib -lz)
 if [[ ${ZLIB} = $(not_found) ]] ; then
         error "Zlib (zlib) is not installed."

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
 

src/determinants/determinants.irp.f

@@ -489,25 +489,6 @@ subroutine save_wavefunction
   endif
 end
 
-subroutine save_wavefunction_qmcpack
-  implicit none
-  use bitmasks
-  BEGIN_DOC
-  !  Save the wave function into the |EZFIO| file
-  END_DOC
-
-  ! Trick to avoid re-reading the wave function every time N_det changes
-  ! This Trick destroys determinants when saving for qmcpack
-  !read_wf = .False.
-
-  if (N_det < N_states) then
-    return
-  endif
-  if (mpi_master) then
-    call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
-    endif
-end
-
 
 subroutine save_wavefunction_unsorted
   implicit none

src/determinants/occ_pattern.irp.f

@@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
  enddo
 END_PROVIDER
 
- BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
+ BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
 &BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
 &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
 &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]