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https://github.com/LCPQ/quantum_package
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Updated tests
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@ -8,10 +8,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
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qp_edit -c $INPUT
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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ezfio set perturbation do_pt2_end False
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ezfio set perturbation do_pt2_end False
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ezfio set determinants n_det_max 2000
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ezfio set determinants n_det_max 1000
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qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
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qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
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qp_run cassd_zmq $INPUT
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qp_run cassd_zmq $INPUT
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energy="$(ezfio get cas_sd_zmq energy)"
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energy="$(ezfio get cas_sd_zmq energy)"
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eq $energy -76.2221842108163 1.E-5
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eq $energy -76.2220702263996 1.E-5
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}
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}
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@ -65,6 +65,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy)"
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energy="$(ezfio get mrcepa0 energy)"
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eq $energy -76.23199784430074 1.e-4
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eq $energy -76.2318658231035 1.e-4
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}
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}
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