mirror of
https://github.com/LCPQ/quantum_package
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49 lines
1.3 KiB
Bash
49 lines
1.3 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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#=== H2O
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@test "MRCC-lambda H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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EXE=mrcc
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test_exe $EXE || skip
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set determinants threshold_generators 1.
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ezfio set determinants threshold_selectors 1.
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ezfio set determinants read_wf True
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ezfio set mrcc lambda_type 1
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ezfio set mrcc perturbative_triples 0
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ezfio set mrcc n_it_max_dressed_ci 3
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cp -r $INPUT TMP ; qp_run $EXE TMP
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ezfio set_file TMP
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energy="$(ezfio get mrcc energy)"
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energy_pt2="$(ezfio get mrcc energy_pt2)"
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rm -rf TMP
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eq $energy -76.2294920123364 1.e-4
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eq $energy_pt2 -76.2382119593925 1.e-4
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}
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@test "MRCC H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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EXE=mrcc
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test_exe $EXE || skip
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qp_edit -c $INPUT
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ezfio set_file $INPUT
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ezfio set determinants threshold_generators 1.
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ezfio set determinants threshold_selectors 1.
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ezfio set determinants read_wf True
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ezfio set mrcc lambda_type 0
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ezfio set mrcc perturbative_triples 0
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ezfio set mrcc n_it_max_dressed_ci 3
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cp -r $INPUT TMP ; qp_run $EXE TMP
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ezfio set_file TMP
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energy="$(ezfio get mrcc energy)"
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energy_pt2="$(ezfio get mrcc energy_pt2)"
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rm -rf TMP
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eq $energy -76.2294460531211 1.e-4
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eq $energy_pt2 -76.2381753982904 1.e-4
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}
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