diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats index ab686d71..71604759 100644 --- a/tests/bats/qp.bats +++ b/tests/bats/qp.bats @@ -100,11 +100,11 @@ function run_FCI() { } @test "SCF H2O cc-pVDZ" { - run_HF h2o.ezfio -76.0270218692377 + run_HF h2o.ezfio -76.0230273511649 } @test "FCI H2O cc-pVDZ" { - run_FCI h2o.ezfio 10000 -76.2382562245107 -76.2433933430971 + run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199 } @test "CAS_SD H2O cc-pVDZ" { @@ -113,10 +113,10 @@ function run_FCI() { ezfio set_file $INPUT ezfio set perturbation do_pt2_end False ezfio set determinants n_det_max 1000 - qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]" + qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]" qp_run cas_sd_selected $INPUT energy="$(ezfio get cas_sd energy)" - eq $energy -76.2219816183745 1.E-6 + eq $energy -76.2085511296300 1.E-6 } @test "MRCC H2O cc-pVDZ" { @@ -128,7 +128,8 @@ function run_FCI() { ezfio set determinants read_wf True qp_run mrcc_cassd $INPUT energy="$(ezfio get mrcc_cassd energy)" - eq $energy -76.2313853324571 1.E-3 + eq $energy -76.2165731870755 1.E-3 + } @@ -138,11 +139,11 @@ function run_FCI() { } @test "SCF H2O VDZ pseudo" { - run_HF h2o_pseudo.ezfio -16.9483703904632 + run_HF h2o_pseudo.ezfio -16.9457263818675 } @test "FCI H2O VDZ pseudo" { - run_FCI h2o_pseudo.ezfio 2000 -17.1550015533975 -17.1645044211228 + run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929 } #=== Convert