143 lines
3.7 KiB
Bash
143 lines
3.7 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 cis || skip
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qp set_file $1
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qp edit --check
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qp set determinants n_states 3
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qp set davidson_keywords threshold_davidson 1.e-12
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qp set mo_two_e_ints io_mo_two_e_integrals Write
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qp set_frozen_core
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qp run cis
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energy1="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy2="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 2)"
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energy3="$(qp get cis energy | tr '[]' ' ' | cut -d ',' -f 3)"
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eq $energy1 $2 $thresh
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eq $energy2 $3 $thresh
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eq $energy3 $4 $thresh
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}
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@test "B-B" { # 2.0s
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run b2_stretched.ezfio -48.995058575280950 -48.974653655601145 -48.974653655601031
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}
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@test "SiH2_3B1" { # 1.23281s 1.24958s
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run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380
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}
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@test "HBO" { # 1.31404s 1.50611s
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run hbo.ezfio -100.018582259097 -99.7127500068768 -99.6982683641297
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}
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@test "HCO" { # 1.33255s 1.32164s
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run hco.ezfio -113.191875527032 -113.10055658881888 -112.99411710845908
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}
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@test "H2O" { # 1.39318s 1.65722s
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run h2o.ezfio -76.02702187043107 -75.6854407466997 -75.61967556334928
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}
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@test "H3COH" { # 1.40257s 1.54075s
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run h3coh.ezfio -114.986503059639 -114.649121836046 -114.578365912794
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}
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@test "H2S" { # 1.44228s 1.61519s
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run h2s.ezfio -398.694413042222 -398.447164835271 -398.412784774083
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}
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@test "ClF" { # 1.63289s 1.8911s
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[[ -n $TRAVIS ]] && skip
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run clf.ezfio -558.844257066356 -558.664418728406 -558.664418728405
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}
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@test "ClO" { # 1.65582s 2.06465s
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[[ -n $TRAVIS ]] && skip
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run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
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}
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@test "SO" { # 1.9667s 2.91234s
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[[ -n $TRAVIS ]] && skip
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run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470
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}
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@test "OH" { # 2.201s 2.65573s
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[[ -n $TRAVIS ]] && skip
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run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
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}
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@test "H2O2" { # 2.27079s 3.07875s
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[[ -n $TRAVIS ]] && skip
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run h2o2.ezfio -150.780660847001 -150.546208866263 -150.483274551717
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}
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@test "CO2" { # 2.86928s 3.47516s
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[[ -n $TRAVIS ]] && skip
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run co2.ezfio -187.650710886151 -187.300746249524 -187.291641359067
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}
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@test "C2H2" { # 3.00666s 5.40252s
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[[ -n $TRAVIS ]] && skip
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run c2h2.ezfio -12.1214401949634 -11.8824874421211 -11.8682310791620
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}
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@test "HCN" { # 4.21678s 6.53796s
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[[ -n $TRAVIS ]] && skip
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run hcn.ezfio -92.8871750003811 -92.6250263755063 -92.6089719143274
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}
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@test "N2H4" { # 4.81968s 7.439s
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[[ -n $TRAVIS ]] && skip
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run n2h4.ezfio -111.179991667947 -110.894116344878 -110.855788839735
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}
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@test "SiH3" { # 5.72801s 14.6381s
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[[ -n $TRAVIS ]] && skip
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run sih3.ezfio -5.45916474249436 -5.23512810272682 -5.23512806272007
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}
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@test "N2" { # 6.11313s 10.555s
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[[ -n $TRAVIS ]] && skip
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run n2.ezfio -108.983489785305 -108.670192549322 -108.649653940027
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}
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@test "DHNO" { # 6.42976s 12.9899s
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[[ -n $TRAVIS ]] && skip
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run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
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}
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@test "CH4" { # 6.4969s 10.9157s
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[[ -n $TRAVIS ]] && skip
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run ch4.ezfio -40.1996180778616 -39.7936150141939 -39.7936150141734
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}
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@test "F2" { # 10.4758s 13.6221s
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[[ -n $TRAVIS ]] && skip
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run f2.ezfio -198.764357823385 -198.575548537096 -198.575548537096
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}
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@test "NH3" { # 14.2066s 29.6974s
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[[ -n ${TRAVIS} ]] && skip
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run nh3.ezfio -56.21783428981829 -55.91997684191139 -55.84753645754046
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}
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@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m
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[[ -n ${TRAVIS} ]] && skip
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run cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
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}
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@test "SO2" { # 32.092s 1.47785m
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[[ -n ${TRAVIS} ]] && skip
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run so2.ezfio -41.5580019075645 -41.38232986913486 -41.35512503680323
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}
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