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Fixed tests

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This commit is contained in:
Anthony Scemama 2019-05-27 18:11:21 +02:00
parent ef0e239c6c
commit d1716a8994
1 changed files with 9 additions and 9 deletions
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18
src/fci/40.fci.bats
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@ -53,13 +53,13 @@ function run_stoch() {
@test "HCO" { # 12.2868s @test "HCO" { # 12.2868s
qp set_file hco.ezfio qp set_file hco.ezfio
run -113.296794171915 2.e-05 run -113.296794173622 2.e-05
} }
@test "H2O2" { # 12.9214s @test "H2O2" { # 12.9214s
qp set_file h2o2.ezfio qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.004680718982 4.e-5 run -151.00477 1.e-4
} }
@test "HBO" { # 13.3144s @test "HBO" { # 13.3144s
@ -83,7 +83,7 @@ function run_stoch() {
@test "SO" { # 13.4952s @test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so.ezfio qp set_file so.ezfio
run -26.0144622194831 1.e-5 run -26.0124797722154 1.e-5
} }
@test "H2S" { # 13.6745s @test "H2S" { # 13.6745s
@ -120,13 +120,13 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]" qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2409858175829 2.e-5 run -40.2409059687324 2.e-5
} }
@test "ClF" { # 16.8864s @test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio qp set_file clf.ezfio
run -559.170116079903 1.e-5 run -559.170406471496 1.e-5
} }
@test "SO2" { # 17.5645s @test "SO2" { # 17.5645s
@ -140,14 +140,14 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]" qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3678973551285 2.e-5 run -12.3670840202635 2.e-5
} }
@test "N2" { # 18.0198s @test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.291310557766 1.e-4 run -109.291600196629 1.e-4
} }
@test "N2H4" { # 18.5006s @test "N2H4" { # 18.5006s
@ -161,7 +161,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.969556614801 1.e-5 run -187.969676381867 1.e-5
} }
@ -176,6 +176,6 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0794109423741 2.e-5 run -93.0799328685679 2.e-5
} }