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https://github.com/LCPQ/quantum_package
synced 2024-08-26 14:31:44 +02:00
Fixed test
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parent
437df9439d
commit
7d18772ba4
@ -14,9 +14,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set determinants read_wf True
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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 lambda_type 1
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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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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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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2382106224545 1.e-4
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rm -rf TMP
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eq $energy -76.2382119593927 1.e-4
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}
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}
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@test "MRCC H2O cc-pVDZ" {
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@test "MRCC H2O cc-pVDZ" {
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@ -30,9 +32,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set determinants read_wf True
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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 lambda_type 0
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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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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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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2381754078899 1.e-4
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rm -rf TMP
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eq $energy -76.2381753982902 1.e-4
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}
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}
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@test "MRSC2 H2O cc-pVDZ" {
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@test "MRSC2 H2O cc-pVDZ" {
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@ -46,9 +50,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set determinants read_wf True
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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 lambda_type 1
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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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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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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.235786994991 2.e-4
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rm -rf TMP
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eq $energy -76.2357032076682 2.e-4
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}
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}
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@test "MRCEPA0 H2O cc-pVDZ" {
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@test "MRCEPA0 H2O cc-pVDZ" {
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@ -62,8 +68,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set determinants read_wf True
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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 lambda_type 1
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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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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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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2411829210128 2.e-4
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rm -rf TMP
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eq $energy -76.2411825032868 2.e-4
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}
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}
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