diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 89ea3f61..46b511c0 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -42,132 +42,132 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_frozen_core - run_stoch -199.30486 1.e-4 100000 + run_stoch -199.304922384814 3.e-4 100000 } @test "NH3" { # 10.6657s qp set_file nh3.ezfio qp set_mo_class --core="[1-4]" --act="[5-72]" - run -56.244753429144986 1.e-4 100000 + run -56.244753429144986 3.e-4 100000 } @test "DHNO" { # 11.4721s qp set_file dhno.ezfio qp set_mo_class --core="[1-7]" --act="[8-64]" - run -130.459020029816 1.e-4 100000 + run -130.459020029816 3.e-4 100000 } @test "HCO" { # 12.2868s qp set_file hco.ezfio - run -113.297494345682 1.e-4 100000 + run -113.297931671897 3.e-4 100000 } @test "H2O2" { # 12.9214s qp set_file h2o2.ezfio qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" - run -151.00477 1.e-4 100000 + run -151.00467 1.e-4 100000 } @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.212829869715 1.e-4 100000 + run -100.213733051634 1.e-4 100000 } @test "H2O" { # 11.3727s [[ -n $TRAVIS ]] && skip qp set_file h2o.ezfio - run -76.2359268957699 1.e-4 100000 + run -76.2361605151999 3.e-4 100000 } @test "ClO" { # 13.3755s [[ -n $TRAVIS ]] && skip qp set_file clo.ezfio - run -534.545881614967 1.e-4 100000 + run -534.545616787223 3.e-4 100000 } @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0126927641744 1.e-4 100000 + run -26.011918121362 3.e-4 100000 } @test "H2S" { # 13.6745s [[ -n $TRAVIS ]] && skip qp set_file h2s.ezfio - run -398.859168655255 1.e-4 100000 + run -398.859168655255 3.e-4 100000 } @test "OH" { # 13.865s [[ -n $TRAVIS ]] && skip qp set_file oh.ezfio - run -75.6120779012574 1.e-4 100000 + run -75.6121856748294 3.e-4 100000 } @test "SiH2_3B1" { # 13.938ss [[ -n $TRAVIS ]] && skip qp set_file sih2_3b1.ezfio - run -290.017539006762 1.e-4 100000 + run -290.017539006762 3.e-4 100000 } @test "H3COH" { # 14.7299s [[ -n $TRAVIS ]] && skip qp set_file h3coh.ezfio - run -115.205941463667 1.e-4 100000 + run -115.205191406072 3.e-4 100000 } @test "SiH3" { # 15.99s [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio - run -5.57241217753818 1.e-4 100000 + run -5.57241217753818 3.e-4 100000 } @test "CH4" { # 16.1612s [[ -n $TRAVIS ]] && skip qp set_file ch4.ezfio qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]" - run -40.2409678239136 1.e-4 100000 + run -40.2409678239136 3.e-4 100000 } @test "ClF" { # 16.8864s [[ -n $TRAVIS ]] && skip qp set_file clf.ezfio - run -559.170128224959 1.e-4 100000 + run -559.1702772994 3.e-4 100000 } @test "SO2" { # 17.5645s [[ -n $TRAVIS ]] && skip qp set_file so2.ezfio qp set_mo_class --core="[1-8]" --act="[9-87]" - run -41.5746738713298 1.e-4 100000 + run -41.5746738713298 3.e-4 100000 } @test "C2H2" { # 17.6827s [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.3658547549095 1.e-4 100000 + run -12.3671816782954 3.e-4 100000 } @test "N2" { # 18.0198s [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.291711886659 1.e-4 100000 + run -109.291711886659 3.e-4 100000 } @test "N2H4" { # 18.5006s [[ -n $TRAVIS ]] && skip qp set_file n2h4.ezfio qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]" - run -111.367332681559 1.e-4 100000 + run -111.367332681559 3.e-4 100000 } @test "CO2" { # 21.1748s [[ -n $TRAVIS ]] && skip qp set_file co2.ezfio qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" - run -187.968599504402 1.e-4 100000 + run -187.96924172901 3.e-4 100000 } @@ -175,13 +175,13 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file cu_nh3_4_2plus.ezfio qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" - run -1862.98614665139 1.e-04 100000 + run -1862.98614665139 3.e-04 100000 } @test "HCN" { # 20.3273s [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0791660745576 1.e-4 100000 + run -93.0803416322765 3.e-4 100000 } diff --git a/tests/bats/common.bats.sh b/tests/bats/common.bats.sh index 10b8c5ad..f6ea4023 100644 --- a/tests/bats/common.bats.sh +++ b/tests/bats/common.bats.sh @@ -52,7 +52,7 @@ run_only_test() { skip fi fi - sleep 3 +# sleep 1 } setup() {