mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
115 lines
1.9 KiB
Bash
115 lines
1.9 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run() {
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thresh=1.e-8
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test_exe scf || skip
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qp_edit -c $1
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ezfio set_file $1
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qp_run scf $1
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qp_set_frozen_core $1
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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}
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@test "SiH2_3B1" { # 0.539000
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run sih2_3b1.ezfio -289.9654718650881
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}
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@test "SO" { # 0.539000
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run so.ezfio -25.7175126082701
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}
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@test "HCO" { # 0.636700
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run hco.ezfio -113.0862778269114
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}
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@test "HBO" { # 0.805600
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run hbo.ezfio -100.018582259096
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}
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@test "H2S" { # 1.655600
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run h2s.ezfio -398.6944130421982
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}
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@test "H3COH" { # 1.751000
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run h3coh.ezfio -114.9865030596373
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}
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@test "H2O" { # 1.811100
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run h2o.ezfio -0.760270218692179E+02
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}
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@test "H2O2" { # 2.217000
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run h2o2.ezfio -150.7806608469964
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}
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@test "ClF" { # 2.797000
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run clf.ezfio -558.8442570663570
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}
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@test "CO2" { # 2.811100
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run co2.ezfio -187.6507108861204
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}
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@test "N2H4" { # 4.054600
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run n2h4.ezfio -111.1799916679009
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}
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@test "ClO" { # 4.927400
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run clo.ezfio -534.2496714154559
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}
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@test "F2" { # 5.070800
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run f2.ezfio -198.7643578233773
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}
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@test "CH4" { # 5.994000
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run ch4.ezfio -40.19961807784367
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}
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@test "HCN" { # 7.792500
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run hcn.ezfio -92.88717500035233
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}
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@test "N2" { # 8.648100
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run n2.ezfio -108.9834897852979
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}
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@test "DHNO" { # 12.856700
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run dhno.ezfio -130.4278777822
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}
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@test "NH3" { # 13.632200
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run nh3.ezfio -56.21783428976567
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}
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@test "C2H2" { # 19.599000
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run c2h2.ezfio -12.12144019495306
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}
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@test "SiH3" { # 20.316100
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run sih3.ezfio -5.455398769158780
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}
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@test "OH" { # 32.042200
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run oh.ezfio -75.42025413469165
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}
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@test "[Cu(NH3)4]2+" { # 59.610100
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[[ -n $TRAVIS ]] && skip
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ezfio set_file cu_nh3_4_2plus.ezfio
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ezfio set scf_utils thresh_scf 1.e-10
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run cu_nh3_4_2plus.ezfio -1862.97590388214
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}
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@test "SO2" { # 71.894900
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[[ -n $TRAVIS ]] && skip
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run so2.ezfio -41.55800190733211
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}
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