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https://github.com/LCPQ/quantum_package
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27 lines
773 B
Bash
27 lines
773 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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@test "CAS_SD H2O cc-pVDZ" {
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test_exe cassd_zmq || skip
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INPUT=h2o.ezfio
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rm -rf work/h2o.ezfio/determinants/
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set perturbation do_pt2_end True
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ezfio set determinants n_det_max 16384
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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 $INPUT
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energy="$(ezfio get cas_sd_zmq energy_pt2)"
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eq $energy -76.231084536315 5.E-5
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ezfio set determinants n_det_max 2048
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ezfio set determinants read_wf True
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ezfio set perturbation do_pt2_end True
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qp_run cassd_zmq $INPUT
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ezfio set determinants read_wf False
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energy="$(ezfio get cas_sd_zmq energy)"
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eq $energy -76.2300887947446 2.E-5
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}
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