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https://github.com/QuantumPackage/qp2.git
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Merge branch 'master' into dev
This commit is contained in:
commit
a07b27411a
@ -32,6 +32,7 @@
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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- Fixed bug in selection when computing full PT2
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- Updated version of f77-zmq
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*** User interface
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@ -87,7 +88,7 @@
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- Using Intel IPP for sorting when using Intel compiler
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- Removed parallelism in sorting
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- Compute banned_excitations from exchange integrals to accelerate with local MOs
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@ -389,8 +389,6 @@ def write_ezfio(res, filename):
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n_beta = res.num_beta
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for i in range(nucl_num):
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charge[i] -= nucl_charge_remove[i]
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n_alpha -= nucl_charge_remove[i]/2
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n_beta -= nucl_charge_remove[i]/2
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ezfio.set_nuclei_nucl_charge(charge)
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ezfio.set_electrons_elec_alpha_num(n_alpha)
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ezfio.set_electrons_elec_beta_num(n_beta)
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5
configure
vendored
5
configure
vendored
@ -66,7 +66,6 @@ function execute () {
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}
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PACKAGES=""
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echo $@
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while getopts "d:c:i:h" c ; do
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@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do
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help
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exit 0;;
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*)
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error $(basename $0)": unknown option $c, try --help"
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error $(basename $0)": unknown option $c, try -h for help"
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exit 2;;
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esac
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done
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@ -274,7 +273,7 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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EOF
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