LCPQ/qp2
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Merge branch 'master' into dev

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This commit is contained in:
Anthony Scemama 2022-01-25 22:41:01 +01:00
commit a07b27411a
3 changed files with 4 additions and 6 deletions
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3
RELEASE_NOTES.org
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@ -32,6 +32,7 @@
- Fixed bug with non-contiguous MOs in active space and deleter MOs - Fixed bug with non-contiguous MOs in active space and deleter MOs
- Complete network-free installation - Complete network-free installation
- Fixed bug in selection when computing full PT2 - Fixed bug in selection when computing full PT2
- Updated version of f77-zmq
*** User interface *** User interface
@ -87,7 +88,7 @@
- Using Intel IPP for sorting when using Intel compiler - Using Intel IPP for sorting when using Intel compiler
- Removed parallelism in sorting - Removed parallelism in sorting
- Compute banned_excitations from exchange integrals to accelerate with local MOs - Compute banned_excitations from exchange integrals to accelerate with local MOs

2
bin/qp_convert_output_to_ezfio
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@ -389,8 +389,6 @@ def write_ezfio(res, filename):
n_beta = res.num_beta n_beta = res.num_beta
for i in range(nucl_num): for i in range(nucl_num):
charge[i] -= nucl_charge_remove[i] charge[i] -= nucl_charge_remove[i]
n_alpha -= nucl_charge_remove[i]/2
n_beta -= nucl_charge_remove[i]/2
ezfio.set_nuclei_nucl_charge(charge) ezfio.set_nuclei_nucl_charge(charge)
ezfio.set_electrons_elec_alpha_num(n_alpha) ezfio.set_electrons_elec_alpha_num(n_alpha)
ezfio.set_electrons_elec_beta_num(n_beta) ezfio.set_electrons_elec_beta_num(n_beta)

5
configure vendored
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@ -66,7 +66,6 @@ function execute () {
} }
PACKAGES="" PACKAGES=""
echo $@
while getopts "d:c:i:h" c ; do while getopts "d:c:i:h" c ; do
@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do
help help
exit 0;; exit 0;;
*) *)
error $(basename $0)": unknown option $c, try --help" error $(basename $0)": unknown option $c, try -h for help"
exit 2;; exit 2;;
esac esac
done done
@ -274,7 +273,7 @@ EOF
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
EOF EOF