diff --git a/test/bats/qp.bats b/test/bats/qp.bats index ebbb571f..dc58d196 100644 --- a/test/bats/qp.bats +++ b/test/bats/qp.bats @@ -64,18 +64,18 @@ function run_HF() { } function run_FCI() { - thresh=1.e-4 + thresh=1.e-5 test_exe full_ci || skip ezfio set_file $1 ezfio set perturbation do_pt2_end True - ezfio set determinants n_det_max 2000 + ezfio set determinants n_det_max $2 ezfio set determinants threshold_davidson 1.e-10 qp_run full_ci $1 energy="$(ezfio get full_ci energy)" - eq $energy $2 $thresh + eq $energy $3 $thresh energy_pt2="$(ezfio get full_ci energy_pt2)" - eq $energy_pt2 $3 $thresh + eq $energy_pt2 $4 $thresh } # ================== TESTS ======================= @@ -90,7 +90,7 @@ function run_FCI() { @test "FCI HBO STO-3G" { run "SCF HBO STO-3G" - run_FCI hbo.ezfio -98.965709048681845 -98.965709048681504 + run_FCI hbo.ezfio 5000 -98.9661184343292 -98.9662954089732 } @@ -108,7 +108,7 @@ function run_FCI() { @test "FCI H2O cc-pVDZ" { run "SCF H2O cc-pVDZ" - run_FCI h2o.ezfio -76.2340571014912 -76.2472677390010 + run_FCI h2o.ezfio 2000 -76.2340571014912 -76.2472677390010 } @test "CAS_SD H2O cc-pVDZ" { @@ -150,7 +150,7 @@ function run_FCI() { } @test "FCI H2O VDZ pseudo" { - run_FCI h2o_pseudo.ezfio -17.1593408979096 -17.1699581040506 + run_FCI h2o_pseudo.ezfio 2000 -17.1593408979096 -17.1699581040506 }