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Fixing tests
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@ -10,7 +10,6 @@ function run() {
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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 cis
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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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@ -78,7 +77,7 @@ function run() {
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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 -75.6087472926588 -75.5370393736601
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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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@ -106,7 +105,8 @@ function run() {
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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 -130.458814562403 -130.356308303681
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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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@ -120,7 +120,7 @@ function run() {
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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 -1862.98689579931 -1862.6883044626563
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run -1862.98310702274 -1862.88506319755
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}
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@ -142,7 +142,7 @@ function run() {
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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 -534.5404021326773 -534.3818725793897
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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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