mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 06:14:43 +01:00
101 lines
2.7 KiB
Bash
101 lines
2.7 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_zmq
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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 mrcepa0 lambda_type 1
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ezfio set mrcepa0 perturbative_triples 0
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ezfio set mrcepa0 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 mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2382975461183 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_zmq
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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 mrcepa0 lambda_type 0
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ezfio set mrcepa0 perturbative_triples 0
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ezfio set mrcepa0 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 mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2382468380776 1.e-4
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}
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#@test "MRCC-stoch H2O cc-pVDZ" {
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# INPUT=h2o.ezfio
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# EXE=mrcc_zmq
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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 mrcepa0 lambda_type 0
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# ezfio set mrcepa0 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 mrcepa0 energy_pt2)"
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# rm -rf TMP
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# eq $energy -76.2379517543157 1.e-4
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#}
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@test "MRSC2 H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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EXE=mrsc2
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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 mrcepa0 lambda_type 1
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 perturbative_triples 0
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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 mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2358860928235 3.e-4
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}
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@test "MRCEPA0 H2O cc-pVDZ" {
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INPUT=h2o.ezfio
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EXE=mrcepa0
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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 mrcepa0 perturbative_triples 0
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ezfio set mrcepa0 lambda_type 1
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ezfio set mrcepa0 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 mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2412031502384 2.e-4
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}
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