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external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
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@ -4,7 +4,7 @@ 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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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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@ -71,7 +71,7 @@ function run_stoch() {
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@test "HBO" { # 13.3144s
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run -100.213 1.e-3 100000
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run -100.213 1.5e-3 100000
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}
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@test "H2O" { # 11.3727s
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@ -167,7 +167,7 @@ function run_stoch() {
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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 -187.970184372047 1.6e-3 100000
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}
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