190 lines
4.4 KiB
Bash
190 lines
4.4 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run() {
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thresh=2.e-5
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test_exe cisd || skip
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qp edit --check
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qp set determinants n_states 2
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qp set davidson_keywords threshold_davidson 1.e-12
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qp set davidson_keywords n_states_diag 24
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qp run cisd
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energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
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eq $energy1 $1 $thresh
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eq $energy2 $2 $thresh
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}
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@test "B-B" { #
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qp set_file b2_stretched.ezfio
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qp set_frozen_core
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run -49.120607088648597 -49.055152453388231
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}
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@test "SiH2_3B1" { # 1.53842s 3.53856s
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qp set_file sih2_3b1.ezfio
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qp set_frozen_core
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run -290.015949171697 -289.805036176618
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}
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@test "HBO" { # 4.42968s 19.6099s
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qp set_file hbo.ezfio
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qp set_frozen_core
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run -100.2019254455993 -99.79484127741013
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}
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@test "HCO" { # 6.6077s 28.6801s
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qp set_file hco.ezfio
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qp set_frozen_core
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run -113.39088802205114 -113.22204293108558
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}
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@test "H2O" { # 7.0651s 30.6642s
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qp set_file h2o.ezfio
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qp set_frozen_core
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run -76.22975602077072 -75.80609108747208
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}
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@test "H2S" { # 7.42152s 32.5461s
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[[ -n $TRAVIS ]] && skip
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qp set_file h2s.ezfio
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qp set_frozen_core
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run -398.853701416768 -398.519020035337
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}
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@test "N2H4" { # 15.8394s 1.27651m
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[[ -n $TRAVIS ]] && skip
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qp set_file n2h4.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
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run -111.366247464687 -110.990795989548
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}
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@test "H2O2" { # 16.3164s 1.46453m
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[[ -n $TRAVIS ]] && skip
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qp set_file h2o2.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run -151.003775695363 -150.650247854914
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}
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@test "OH" { # 18.2159s 1.28453m
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[[ -n $TRAVIS ]] && skip
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qp set_file oh.ezfio
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qp set_frozen_core
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run -75.6088105201621 -75.5370802925698
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}
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@test "CH4" { # 19.821s 1.38648m
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[[ -n $TRAVIS ]] && skip
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qp set_file ch4.ezfio
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qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
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run -40.2403962667047 -39.8433221754964
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}
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@test "SiH3" { # 20.2202s 1.38648m
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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qp set_frozen_core
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run -5.57096611856522 -5.30950347928823
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}
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@test "NH3" { # 20.6771s 1.23448m
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[[ -n $TRAVIS ]] && skip
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qp set_file nh3.ezfio
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.2447484835843 -55.9521689975716
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}
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@test "DHNO" { # 24.7077s 1.46487m
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[[ -n $TRAVIS ]] && skip
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qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.4659881027444 -130.2692384198501
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# run -130.458814562403 -130.356308303681
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}
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@test "H3COH" { # 24.7248s 1.85043m
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[[ -n $TRAVIS ]] && skip
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qp set_file h3coh.ezfio
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qp set_frozen_core
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run -115.204958752377 -114.755913828245
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}
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@test "[Cu(NH3)4]2+" { # 29.9956s 2.15761m
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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_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
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run -1862.98310702274 -1862.88506319755
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}
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@test "ClF" { # 30.3225s
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[[ -n $TRAVIS ]] && skip
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qp set_file clf.ezfio
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qp set_frozen_core
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run -559.162476603880 -558.792395927088
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}
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@test "C2H2" { # 35.3324s
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[[ -n $TRAVIS ]] && skip
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qp set_file c2h2.ezfio
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qp set_mo_class --act="[1-30]" --del="[31-36]"
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run -12.3566731164213 -11.9495394759914
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}
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@test "ClO" { # 37.6949s
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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qp set_frozen_core
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run -534.540464615019 -534.381904487587
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}
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@test "F2" { # 45.2078s
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]"
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run -199.056829527539 -198.731828008346
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}
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@test "SO2" { # 47.6922s
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[[ -n $TRAVIS ]] && skip
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qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run -41.5746738710350 -41.3800467740750
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}
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@test "SO" { # 51.2476s
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[[ -n $TRAVIS ]] && skip
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qp set_file so.ezfio
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qp set_frozen_core
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run -26.0131812819785 -25.7053111980226
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}
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@test "CO2" { # 95.3736s
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[[ -n $TRAVIS ]] && skip
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qp set_file co2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
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run -187.959378390998 -187.432502050556
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}
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@test "N2" { # 133.1814
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.275693633982 -108.757794570948
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}
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@test "HCN" { # 133.8696s
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[[ -n $TRAVIS ]] && skip
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qp set_file hcn.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
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run -93.0776334511721 -92.6684633795506
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}
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