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Fixed ref values for tests

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Anthony Scemama 2022-04-13 17:58:24 +02:00
parent 8cbabc6494
commit 3762409767
1 changed files with 14 additions and 14 deletions
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src/fci/40.fci.bats
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@ -59,43 +59,43 @@ function run_stoch() {
@test "HCO" { # 12.2868s @test "HCO" { # 12.2868s
qp set_file hco.ezfio qp set_file hco.ezfio
run -113.393356604085 6.e-4 100000 run -113.393356604085 1.e-3 100000
} }
@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 -151.005848404095 1.e-4 100000 run -151.005848404095 1.e-3 100000
} }
@test "HBO" { # 13.3144s @test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio qp set_file hbo.ezfio
run -100.212560384678 1.e-3 100000 run -100.214099486337 1.e-3 100000
} }
@test "H2O" { # 11.3727s @test "H2O" { # 11.3727s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio qp set_file h2o.ezfio
run -76.2361605151999 3.e-4 100000 run -76.2361605151999 5.e-4 100000
} }
@test "ClO" { # 13.3755s @test "ClO" { # 13.3755s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio qp set_file clo.ezfio
run -534.545616787223 3.e-4 100000 run -534.546453546852 1.e-3 100000
} }
@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 -26.0096209515081 1.e-3 100000 run -26.0176563764039 1.e-3 100000
} }
@test "H2S" { # 13.6745s @test "H2S" { # 13.6745s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio qp set_file h2s.ezfio
run -398.859168655255 3.e-4 100000 run -398.859577605891 5.e-4 100000
} }
@test "OH" { # 13.865s @test "OH" { # 13.865s
@ -113,13 +113,13 @@ function run_stoch() {
@test "H3COH" { # 14.7299s @test "H3COH" { # 14.7299s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio qp set_file h3coh.ezfio
run -115.205191406072 3.e-4 100000 run -115.205632960026 1.e-3 100000
} }
@test "SiH3" { # 15.99s @test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio qp set_file sih3.ezfio
run -5.57241217753818 3.e-4 100000 run -5.57241217753818 5.e-4 100000
} }
@test "CH4" { # 16.1612s @test "CH4" { # 16.1612s
@ -132,7 +132,7 @@ 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 -559.169313755572 3.e-4 100000 run -559.169748890031 1.e-3 100000
} }
@test "SO2" { # 17.5645s @test "SO2" { # 17.5645s
@ -146,14 +146,14 @@ 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 -12.3685464085969 3.e-4 100000 run -12.3685464085969 1.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 -109.28681540699360 3.e-4 100000 run -109.287917088107 1.e-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 -187.968547952413 3.e-4 100000 run -187.970184372047 1.e-3 100000
} }
@ -182,6 +182,6 @@ 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 -93.0771143355433 3.e-4 100000 run -93.0777619629755 1.e-3 100000
} }