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qp2/src/hartree_fock/10.hf.bats
2019-01-25 11:39:31 +01:00

119 lines
2.2 KiB
Bash

#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-8
test_exe scf || skip
qp set_file $1
qp edit --check
qp reset --mos
qp run scf
qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
@test "SiH2_3B1" { # 0.539000 1.51094s
run sih2_3b1.ezfio -289.9654718650881
}
@test "SO" { # 0.539000 5.70403s
run so.ezfio -25.7175263371941
}
@test "HCO" { # 0.636700 1.55279s
run hco.ezfio -113.0862778269114
}
@test "HBO" { # 0.805600 1.4543s
run hbo.ezfio -100.018582259096
}
@test "H2S" { # 1.655600 4.21402s
run h2s.ezfio -398.6944130421982
}
@test "H3COH" { # 1.751000 2.13527s
run h3coh.ezfio -114.9865030596373
}
@test "H2O" { # 1.811100 1.84387s
run h2o.ezfio -0.760270218692179E+02
}
@test "H2O2" { # 2.217000 8.50267s
run h2o2.ezfio -150.7806608469964
}
@test "ClF" { # 2.797000 6.92182s
run clf.ezfio -558.8442570663570
}
@test "CO2" { # 2.811100 7.0952s
run co2.ezfio -187.6507108861204
}
@test "N2H4" { # 4.054600 10.0174s
run n2h4.ezfio -111.1799916679009
}
@test "ClO" { # 4.927400 7.63417s
run clo.ezfio -534.2496714154559
}
@test "F2" { # 5.070800 12.6665s
run f2.ezfio -198.7643578233773
}
@test "CH4" { # 5.994000 13.3753s
run ch4.ezfio -40.19961807784367
}
@test "HCN" { # 7.792500 8.51926s
run hcn.ezfio -92.88717500035233
}
@test "N2" { # 8.648100 13.754s
run n2.ezfio -108.9834897852979
}
@test "DHNO" { # 12.856700 16.5908s
run dhno.ezfio -130.427877782432
}
@test "NH3" { # 13.632200 34.7981s
run nh3.ezfio -56.21783428976567
}
@test "C2H2" { # 19.599000 37.7923s
run c2h2.ezfio -12.12144019495306
}
@test "SiH3" { # 20.316100 54.0861s
[[ -n $TRAVIS ]] && skip
run sih3.ezfio -5.455398769158780
}
@test "OH" { # 32.042200 1.36478m
[[ -n $TRAVIS ]] && skip
run oh.ezfio -75.42025413469165
}
@test "[Cu(NH3)4]2+" { # 59.610100 4.18766m
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set scf_utils thresh_scf 1.e-10
run cu_nh3_4_2plus.ezfio -1862.97590358903
}
@test "SO2" { # 71.894900 3.22567m
[[ -n $TRAVIS ]] && skip
run so2.ezfio -41.55800190733211
}