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More robust HBO FCI test

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This commit is contained in:
Anthony Scemama 2016-01-05 01:52:44 +01:00
parent 1db2f21b5e
commit a446273744
1 changed files with 7 additions and 7 deletions
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14
test/bats/qp.bats
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@ -64,18 +64,18 @@ function run_HF() {
} }
function run_FCI() { function run_FCI() {
thresh=1.e-4 thresh=1.e-5
test_exe full_ci || skip test_exe full_ci || skip
ezfio set_file $1 ezfio set_file $1
ezfio set perturbation do_pt2_end True 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 ezfio set determinants threshold_davidson 1.e-10
qp_run full_ci $1 qp_run full_ci $1
energy="$(ezfio get full_ci energy)" energy="$(ezfio get full_ci energy)"
eq $energy $2 $thresh eq $energy $3 $thresh
energy_pt2="$(ezfio get full_ci energy_pt2)" energy_pt2="$(ezfio get full_ci energy_pt2)"
eq $energy_pt2 $3 $thresh eq $energy_pt2 $4 $thresh
} }
# ================== TESTS ======================= # ================== TESTS =======================
@ -90,7 +90,7 @@ function run_FCI() {
@test "FCI HBO STO-3G" { @test "FCI HBO STO-3G" {
run "SCF 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" { @test "FCI H2O cc-pVDZ" {
run "SCF 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" { @test "CAS_SD H2O cc-pVDZ" {
@ -150,7 +150,7 @@ function run_FCI() {
} }
@test "FCI H2O VDZ pseudo" { @test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio -17.1593408979096 -17.1699581040506 run_FCI h2o_pseudo.ezfio 2000 -17.1593408979096 -17.1699581040506
} }