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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-15 09:05:17 +02:00

Update fci tests

This commit is contained in:
Anthony Scemama 2019-10-29 17:53:40 +01:00
parent 35f7b26ec5
commit 4087f1ebbc
2 changed files with 24 additions and 24 deletions

View File

@ -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
}

View File

@ -52,7 +52,7 @@ run_only_test() {
skip
fi
fi
sleep 3
# sleep 1
}
setup() {