170 lines
3.1 KiB
Bash
170 lines
3.1 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run() {
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thresh=1.e-5
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test_exe scf || skip
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qp set_file $1
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qp edit --check
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qp reset --mos
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qp set scf_utils n_it_scf_max 50
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qp run scf
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# qp set_frozen_core
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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}
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function run_pt_charges() {
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thresh=1.e-5
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cp ${QP_ROOT}/src/nuclei/write_pt_charges.py .
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cat > hcn.xyz << EOF
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3
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HCN molecule
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C 0.0 0.0 0.0
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H 0.0 0.0 1.064
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N 0.0 0.0 -1.156
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EOF
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cat > hcn_charges.xyz << EOF
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0.5 2.0 0.0 0.0
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0.5 -2.0 0.0 0.0
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EOF
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rm -rf hcn.ezfio
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qp create_ezfio -b def2-svp hcn.xyz
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qp run scf
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mv hcn_charges.xyz hcn.ezfio_point_charges.xyz
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python write_pt_charges.py hcn.ezfio
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qp set nuclei point_charges True
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qp run scf | tee hcn.ezfio.pt_charges.out
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energy="$(ezfio get hartree_fock energy)"
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rm -rf hcn.ezfio
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good=-92.76613324421798
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eq $energy $good $thresh
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}
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@test "point charges" {
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run_pt_charges
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}
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@test "B-B" { # 3s
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run b2_stretched.ezfio -48.9950585434279
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}
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@test "LiF" { # 3 s
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run lif.ezfio -106.9801081911955
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}
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@test "Be" { # 3 s
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run be.ezfio -14.57287346825270
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}
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@test "F" { # 3 s
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run f.ezfio -99.40093527229389
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}
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@test "SiH2_3B1" { # 0.539000 1.51094s
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run sih2_3b1.ezfio -289.9654718453571
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}
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@test "SO" { # 0.539000 5.70403s
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run so.ezfio -25.7175272905296
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}
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@test "HCO" { # 0.636700 1.55279s
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run hco.ezfio -113.1841002944744
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}
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@test "HBO" { # 0.805600 1.4543s
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run hbo.ezfio -100.018582259096
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}
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@test "H2S" { # 1.655600 4.21402s
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run h2s.ezfio -398.6944130421982
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}
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@test "H3COH" { # 1.751000 2.13527s
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run h3coh.ezfio -114.9865030596373
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}
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@test "H2O" { # 1.811100 1.84387s
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run h2o.ezfio -0.760270218692179E+02
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}
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@test "H2O2" { # 2.217000 8.50267s
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run h2o2.ezfio -150.7806608469964
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}
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@test "ClF" { # 2.797000 6.92182s
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run clf.ezfio -558.8442570663570
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}
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@test "CO2" { # 2.811100 7.0952s
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run co2.ezfio -187.6507108861204
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}
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@test "N2H4" { # 4.054600 10.0174s
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run n2h4.ezfio -111.1799916679009
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}
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@test "ClO" { # 4.927400 7.63417s
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run clo.ezfio -534.2496714154559
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}
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@test "F2" { # 5.070800 12.6665s
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run f2.ezfio -198.7643578233773
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}
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@test "CH4" { # 5.994000 13.3753s
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run ch4.ezfio -40.19961807784367
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}
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@test "HCN" { # 7.792500 8.51926s
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run hcn.ezfio -92.88717500035233
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}
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@test "N2" { # 8.648100 13.754s
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run n2.ezfio -108.9834897852979
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}
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@test "DHNO" { # 12.856700 16.5908s
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run dhno.ezfio -130.427877782432
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}
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@test "NH3" { # 13.632200 34.7981s
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run nh3.ezfio -56.21783428976567
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}
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@test "C2H2" { # 19.599000 37.7923s
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run c2h2.ezfio -12.12144044853196
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}
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@test "SiH3" { # 20.316100 54.0861s
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[[ -n $TRAVIS ]] && skip
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run sih3.ezfio -5.455400439077580
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}
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@test "OH" { # 32.042200 1.36478m
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[[ -n $TRAVIS ]] && skip
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run oh.ezfio -75.42025413469165
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}
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@test "[Cu(NH3)4]2+" { # 59.610100 4.18766m
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[[ -n $TRAVIS ]] && skip
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qp set_file cu_nh3_4_2plus.ezfio
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qp set scf_utils thresh_scf 1.e-10
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run cu_nh3_4_2plus.ezfio -1862.97590358903
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}
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@test "SO2" { # 71.894900 3.22567m
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[[ -n $TRAVIS ]] && skip
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run so2.ezfio -41.55800401346361
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}
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