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https://github.com/LCPQ/quantum_package
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Updated tests
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@ -100,11 +100,11 @@ function run_FCI() {
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}
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}
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@test "SCF H2O cc-pVDZ" {
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@test "SCF H2O cc-pVDZ" {
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run_HF h2o.ezfio -76.0270218692377
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run_HF h2o.ezfio -76.0230273511649
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}
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}
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@test "FCI H2O cc-pVDZ" {
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@test "FCI H2O cc-pVDZ" {
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run_FCI h2o.ezfio 10000 -76.2382562245107 -76.2433933430971
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run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199
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}
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}
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@test "CAS_SD H2O cc-pVDZ" {
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@test "CAS_SD H2O cc-pVDZ" {
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@ -113,10 +113,10 @@ function run_FCI() {
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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 1000
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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 "[8-25]"
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qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]"
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qp_run cas_sd_selected $INPUT
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qp_run cas_sd_selected $INPUT
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energy="$(ezfio get cas_sd energy)"
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energy="$(ezfio get cas_sd energy)"
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eq $energy -76.2219816183745 1.E-6
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eq $energy -76.2085511296300 1.E-6
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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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@ -128,7 +128,8 @@ function run_FCI() {
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ezfio set determinants read_wf True
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ezfio set determinants read_wf True
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qp_run mrcc_cassd $INPUT
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qp_run mrcc_cassd $INPUT
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energy="$(ezfio get mrcc_cassd energy)"
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energy="$(ezfio get mrcc_cassd energy)"
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eq $energy -76.2313853324571 1.E-3
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eq $energy -76.2165731870755 1.E-3
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}
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}
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@ -138,11 +139,11 @@ function run_FCI() {
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}
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}
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@test "SCF H2O VDZ pseudo" {
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@test "SCF H2O VDZ pseudo" {
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run_HF h2o_pseudo.ezfio -16.9483703904632
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run_HF h2o_pseudo.ezfio -16.9457263818675
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}
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}
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@test "FCI H2O VDZ pseudo" {
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@test "FCI H2O VDZ pseudo" {
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run_FCI h2o_pseudo.ezfio 2000 -17.1550015533975 -17.1645044211228
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run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929
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}
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}
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#=== Convert
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#=== Convert
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