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qp2/src/fci/40.fci.bats

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#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=$2
test_exe fci || skip
qp edit --check
qp set perturbation do_pt2 False
qp set determinants n_det_max 8000
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8
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qp run fci
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
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function run_stoch() {
thresh=$2
test_exe fci || skip
qp set perturbation do_pt2 True
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qp set determinants n_det_max $3
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qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 1
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qp run fci
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energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
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@test "B-B" {
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qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000
qp set_frozen_core
run_stoch -49.14103054419 3.e-4 10000
}
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@test "F2" { # 4.07m
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
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run_stoch -199.304922384814 3.e-3 100000
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}
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@test "NH3" { # 10.6657s
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.244753429144986 3.e-4 100000
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}
@test "DHNO" { # 11.4721s
qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.459020029816 3.e-4 100000
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}
@test "HCO" { # 12.2868s
qp set_file hco.ezfio
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run -113.393356604085 1.e-3 100000
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}
@test "H2O2" { # 12.9214s
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run -151.005848404095 1.e-3 100000
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}
@test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio
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run -100.213 1.5e-3 100000
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}
@test "H2O" { # 11.3727s
[[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio
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run -76.2361605151999 5.e-4 100000
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}
@test "ClO" { # 13.3755s
[[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio
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run -534.546453546852 1.e-3 100000
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}
@test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip
qp set_file so.ezfio
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run -26.015 3.e-3 100000
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}
@test "H2S" { # 13.6745s
[[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio
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run -398.859577605891 5.e-4 100000
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}
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@test "OH" { # 13.865s
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[[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio
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run -75.6121856748294 3.e-4 100000
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}
@test "SiH2_3B1" { # 13.938ss
[[ -n $TRAVIS ]] && skip
qp set_file sih2_3b1.ezfio
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run -290.0175411299477 3.e-4 100000
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}
@test "H3COH" { # 14.7299s
[[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio
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run -115.205632960026 1.e-3 100000
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}
@test "SiH3" { # 15.99s
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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run -5.572 1.e-3 100000
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}
@test "CH4" { # 16.1612s
[[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
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run -40.2409678239136 3.e-4 100000
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}
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
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run -559.169748890031 1.5e-3 100000
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}
@test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run -41.5746738713298 1.5e-3 100000
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}
@test "C2H2" { # 17.6827s
[[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
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run -12.367 3.e-3 100000
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}
@test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.288 2.e-3 100000
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}
@test "N2H4" { # 18.5006s
[[ -n $TRAVIS ]] && skip
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
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run -111.367332681559 3.e-4 100000
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}
@test "CO2" { # 21.1748s
[[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
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run -187.970184372047 1.6e-3 100000
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}
@test "[Cu(NH3)4]2+" { # 25.0417s
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
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run -1862.9869374387192 3.e-04 100000
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}
@test "HCN" { # 20.3273s
[[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
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run -93.078 2.e-3 100000
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}