226 lines
4.0 KiB
Bash
226 lines
4.0 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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thresh1=1e-6
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thresh2=1e-6
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test_exe scf || skip
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qp set_file $1
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qp edit --check
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#qp run scf
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qp set_frozen_core
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qp set utils_cc cc_par_t true
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qp set utils_cc cc_thresh_conv 1e-12
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file="$(echo $1 | sed 's/.ezfio//g')"
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qp run ccsd_space_orb | tee $file.ccsd.out
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energy1="$(grep 'E(CCSD)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
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energy2="$(grep 'E(T)' $file.ccsd.out | tail -n 1 | awk '{printf $3}')"
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#rm $file.ccsd.out
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eq $energy1 $2 $thresh1
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eq $energy2 $3 $thresh2
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}
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@test "b2_stretched" {
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run b2_stretched.ezfio -49.136487344382 -0.003497589175
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}
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@test "be" {
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run be.ezfio -14.623559003577 -0.000230982022
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}
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@test "c2h2" {
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run c2h2.ezfio -12.394008897618 -0.010790491561
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}
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@test "ch4" {
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run ch4.ezfio -40.390721785799 -0.004476100282
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}
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@test "clf" {
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run clf.ezfio -559.186562904081 -0.006577143392
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}
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#@test "clo" {
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#run clo.ezfio -534.564874409332 -0.007584571424
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#}
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@test "co2" {
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run co2.ezfio -188.129602527766 -0.018040668885
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}
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#@test "dhno" {
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#run dhno.ezfio -130.816650109473 -0.012197331453
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#}
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@test "f2" {
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run f2.ezfio -199.287826338097 -0.017592872692
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}
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#@test "f" {
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#run f.ezfio -99.616644511121 -0.003624525307
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#}
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@test "h2o2" {
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run h2o2.ezfio -151.182552729963 -0.009511682086
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}
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@test "h2o" {
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run h2o.ezfio -76.237710276526 -0.003001800577
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}
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@test "h2s" {
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run h2s.ezfio -398.861214015390 -0.003300559757
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}
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@test "h3coh" {
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run h3coh.ezfio -115.221296424969 -0.003566171432
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}
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@test "hbo" {
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run hbo.ezfio -100.213539770415 -0.006851489212
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}
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@test "hcn" {
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run hcn.ezfio -93.190247992657 -0.013418135043
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}
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#@test "hco" {
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#run hco.ezfio -113.405413962350 -0.007973455337
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#}
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@test "lif" {
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run lif.ezfio -107.270402903250 -0.007742969005
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}
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@test "n2" {
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run n2.ezfio -109.355358930472 -0.018477744342
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}
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@test "n2h4" {
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run n2h4.ezfio -111.556885923139 -0.009048077008
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}
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@test "nh3" {
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run nh3.ezfio -56.465503060954 -0.007638273755
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}
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#@test "oh" {
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#run oh.ezfio -75.614606132774 -0.004126661739
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#}
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#@test "sih2_3b1" {
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#run sih2_3b1.ezfio -290.016780973072 -0.000497825874
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#}
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#@test "sih3" {
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#run sih3.ezfio -5.575343504534 -0.002094123268
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#}
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#@test "so" {
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#run so.ezfio -26.035945178665 -0.010594351274
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#}
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#@test "b2_stretched" {
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#run b2_stretched.ezfio -49.136487344382 -49.139984933557
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#}
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#
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#@test "be" {
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#run be.ezfio -14.623559003577 -14.623789985599
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#}
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#
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#@test "c2h2" {
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#run c2h2.ezfio -12.394008897618 -12.404799389179
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#}
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#
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#@test "ch4" {
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#run ch4.ezfio -40.390721784961 -40.395197884406
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#}
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#
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#@test "clf" {
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#run clf.ezfio -559.186562906072 -559.193140046904
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#}
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#
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##@test "clo" {
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##run clo.ezfio -534.564874409333 -534.572458980757
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##}
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#
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#@test "co2" {
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#run co2.ezfio -188.129602511724 -188.147643198675
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#}
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#
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##@test "dhno" {
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##run dhno.ezfio -130.816650109473 -130.828847440925
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##}
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#
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#@test "f2" {
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#run f2.ezfio -199.287826338097 -199.305419210789
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#}
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#
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##@test "f" {
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##run f.ezfio -99.616644511120 -99.620269036428
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##}
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#
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#@test "h2o2" {
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#run h2o2.ezfio -151.182552729963 -151.192064412049
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#}
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#
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#@test "h2o" {
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#run h2o.ezfio -76.237710276526 -76.240712077103
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#}
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#
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#@test "h2s" {
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#run h2s.ezfio -398.861214015416 -398.864514575146
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#}
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#
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#@test "h3coh" {
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#run h3coh.ezfio -115.221296424969 -115.224862596401
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#}
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#
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#@test "hbo" {
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#run hbo.ezfio -100.213539770415 -100.220391259627
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#}
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#
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#@test "hcn" {
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#run hcn.ezfio -93.190247983000 -93.203666131216
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#}
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#
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##@test "hco" {
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##run hco.ezfio -113.405413962350 -113.413387417687
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##}
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#
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#@test "lif" {
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#run lif.ezfio -107.270402903211 -107.278145872216
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#}
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#
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#@test "n2" {
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#run n2.ezfio -109.355358930472 -109.373836674814
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#}
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#
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#@test "n2h4" {
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#run n2h4.ezfio -111.556885922642 -111.565934000556
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#}
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#
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#@test "nh3" {
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#run nh3.ezfio -56.465503060954 -56.473141334709
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#}
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#
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##@test "oh" {
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##run oh.ezfio -75.614606131897 -75.618732794235
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##}
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#
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##@test "sih2_3b1" {
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##run sih2_3b1.ezfio -290.016780973071 -290.017278798946
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##}
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#
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##@test "sih3" {
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##run sih3.ezfio -5.575343504534 -5.577437627802
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##}
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#
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##@test "so" {
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##run so.ezfio -26.035945181998 -26.046539528491
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##}
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