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Fixed tests for Drone CI
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@ -8,12 +8,12 @@ function run() {
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test_exe fci || skip
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qp edit --check
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qp set perturbation do_pt2 False
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qp set determinants n_det_max 8000
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qp set determinants n_det_max $3
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qp set determinants n_states 1
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 8
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qp run fci
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy1="$(qp get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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@ -22,166 +22,167 @@ function run_stoch() {
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thresh=$2
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test_exe fci || skip
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qp set perturbation do_pt2 True
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qp set perturbation pt2_relative_error 0.005
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qp set determinants n_det_max $3
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qp set determinants n_states 1
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 1
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qp run fci
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energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
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energy1="$(qp get fci energy_extrapolated | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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@test "B-B" {
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@test "B-B" { # 0:00:10
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qp set_file b2_stretched.ezfio
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qp set determinants n_det_max 10000
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qp set_frozen_core
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run_stoch -49.14103054419 3.e-4 10000
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run_stoch -49.14104086 0.0001 10000
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}
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@test "F2" { # 4.07m
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@test "F2" { # 0:03:34
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.304922384814 3.e-4 100000
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run_stoch -199.30821487 0.002 100000
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}
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@test "NH3" { # 10.6657s
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@test "NH3" { # 0:00:11
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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 -56.244753429144986 3.e-4 100000
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run -56.24474790 1.e-5 10000
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}
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@test "DHNO" { # 11.4721s
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@test "DHNO" { # 0:00:10
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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 -130.459020029816 3.e-4 100000
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run -130.45901042 1.e-4 10000
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}
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@test "HCO" { # 12.2868s
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@test "HCO" { # 0:01:16
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qp set_file hco.ezfio
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run -113.393356604085 1.e-3 100000
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run_stoch -113.41658256 1.e-3 50000
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}
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@test "H2O2" { # 12.9214s
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@test "H2O2" { # 0:01:48
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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 -151.005848404095 2.e-3 100000
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run_stoch -151.02317880 2.e-3 100000
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}
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@test "HBO" { # 13.3144s
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@test "HBO" { # 0:00:46
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run -100.214099486337 1.e-3 100000
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run_stoch -100.22361288 1.e-4 50000
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}
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@test "H2O" { # 11.3727s
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@test "H2O" { # 0:01:05
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[[ -n $TRAVIS ]] && skip
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qp set_file h2o.ezfio
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run -76.2361605151999 2.e-3 100000
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run_stoch -76.24347962 1.e-4 100000
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}
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@test "ClO" { # 13.3755s
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@test "ClO" { # 0:03:07
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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run -534.546453546852 1.e-3 100000
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run_stoch -534.58202840 1.e-3 100000
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}
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@test "SO" { # 13.4952s
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@test "SO" { # 0:01:49
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[[ -n $TRAVIS ]] && skip
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qp set_file so.ezfio
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run -26.0176563764039 1.e-3 100000
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run_stoch -26.04335528 5.e-3 100000
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}
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@test "H2S" { # 13.6745s
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@test "H2S" { # 0:01:12
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[[ -n $TRAVIS ]] && skip
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qp set_file h2s.ezfio
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run -398.859577605891 5.e-4 100000
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run_stoch -398.87187312 1.e-3 50000
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}
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@test "OH" { # 13.865s
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@test "OH" { # 0:00:41
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[[ -n $TRAVIS ]] && skip
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qp set_file oh.ezfio
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run -75.6121856748294 3.e-4 100000
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run_stoch -75.62393829 1.e-3 50000
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}
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@test "SiH2_3B1" { # 13.938ss
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@test "SiH2_3B1" { # 0:00:50
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[[ -n $TRAVIS ]] && skip
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qp set_file sih2_3b1.ezfio
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run -290.0175411299477 3.e-4 100000
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run_stoch -290.02083172 3.e-5 50000
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}
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@test "H3COH" { # 14.7299s
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@test "H3COH" { # 0:01:05
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[[ -n $TRAVIS ]] && skip
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qp set_file h3coh.ezfio
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run -115.205632960026 1.e-3 100000
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run_stoch -115.22625460 2.e-3 50000
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}
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@test "SiH3" { # 15.99s
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@test "SiH3" { # 0:01:09
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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run -5.57241217753818 5.e-4 100000
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run_stoch -5.57818759 1.e-3 50000
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}
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@test "CH4" { # 16.1612s
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@test "CH4" { # 0:02:06
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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 -40.2409678239136 3.e-4 100000
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run_stoch -40.24195947 1.e-4 100000
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}
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@test "ClF" { # 16.8864s
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@test "ClF" { # 0:01:55
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[[ -n $TRAVIS ]] && skip
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qp set_file clf.ezfio
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run -559.169748890031 1.5e-3 100000
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run_stoch -559.20157348 1.e-3 50000
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}
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@test "SO2" { # 17.5645s
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@test "SO2" { # 0:00:24
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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 -41.5746738713298 1.5e-3 100000
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run_stoch -41.57468087 1.e-4 50000
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}
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@test "C2H2" { # 17.6827s
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@test "C2H2" { # 0:00:57
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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 -12.3685464085969 2.e-3 100000
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run_stoch -12.38655876 1.e-3 50000
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}
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@test "N2" { # 18.0198s
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@test "N2" { # 0:01:15
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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 -109.287917088107 1.5e-3 100000
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run_stoch -109.31133266 2.e-3 50000
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}
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@test "N2H4" { # 18.5006s
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@test "N2H4" { # 0:00:51
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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 -111.367332681559 3.e-4 100000
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run_stoch -111.38161063 1.e-3 50000
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}
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@test "CO2" { # 21.1748s
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@test "CO2" { # 0:01:00
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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 -187.970184372047 1.5e-3 100000
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run_stoch -188.00154729 2.e-3 50000
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}
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@test "[Cu(NH3)4]2+" { # 25.0417s
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@test "[Cu(NH3)4]2+" { # 0:01:53
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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 -1862.9869374387192 3.e-04 100000
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run_stoch -1862.98705091 1.e-05 50000
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}
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@test "HCN" { # 20.3273s
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@test "HCN" { # 0:01:26
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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 -93.0777619629755 1.e-3 100000
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run_stoch -93.09855896 5.e-4 50000
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}
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@ -10,3 +10,9 @@ doc: Calculated |FCI| energy + |PT2|
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interface: ezfio
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size: (determinants.n_states)
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[energy_extrapolated]
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type: double precision
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doc: Calculated |FCI| energy + |PT2|
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interface: ezfio
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size: (determinants.n_states)
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@ -41,6 +41,7 @@ subroutine print_extrapolated_energy
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enddo
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print *, ''
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call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
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end subroutine
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