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Adjust tests

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Anthony Scemama 2022-04-13 19:54:14 +02:00
parent 662757e79f
commit a1ed2282fa
1 changed files with 5 additions and 5 deletions
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src/fci/40.fci.bats
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@ -132,28 +132,28 @@ function run_stoch() {
@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 -559.169748890031 1.e-3 100000 run -559.169748890031 1.5e-3 100000
} }
@test "SO2" { # 17.5645s @test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]" qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738713298 3.e-4 100000 run -41.5746738713298 1.5e-3 100000
} }
@test "C2H2" { # 17.6827s @test "C2H2" { # 17.6827s
[[ -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 -12.3685464085969 1.e-3 100000 run -12.3685464085969 2.e-3 100000
} }
@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 -109.287917088107 1.e-3 100000 run -109.287917088107 1.5e-3 100000
} }
@test "N2H4" { # 18.5006s @test "N2H4" { # 18.5006s
@ -167,7 +167,7 @@ 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 -187.970184372047 1.e-3 100000 run -187.970184372047 1.5e-3 100000
} }