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Merge pull request #81 from QuantumPackage/master

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Bugfix
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Anthony Scemama 2020-02-12 17:36:10 -06:00 committed by GitHub
commit 0dd66d22de
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3 changed files with 11 additions and 23 deletions
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6
configure vendored
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@ -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

9
data/basis/00_README.rst
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@ -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

19
src/determinants/determinants.irp.f
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@ -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