Merge pull request #81 from QuantumPackage/master

Bugfix

configure

@@ -27,7 +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"
 
@@ -383,8 +383,8 @@ EOF
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file resultsFile.tar.gz 
-              mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/"
-              rm --recursive --force resultsFile-master resultsFile.tar.gz
+              mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
+              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
 

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