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https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fixed tests
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f85d467d79
commit
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@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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qp_run cassd_zmq $INPUT
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qp_run cassd_zmq $INPUT
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ezfio set determinants read_wf False
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ezfio set determinants read_wf False
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energy="$(ezfio get cas_sd_zmq energy)"
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energy="$(ezfio get cas_sd_zmq energy)"
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eq $energy -76.2300888408526 2.E-5
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eq $energy -76.2300887947446 2.E-5
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}
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}
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@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.23857580469 1.e-4
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eq $energy -76.23752746236 1.e-4
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}
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}
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@test "MRCC H2O cc-pVDZ" {
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@test "MRCC H2O cc-pVDZ" {
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@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.238510023275 2.e-4
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eq $energy -76.237469267705 2.e-4
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}
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}
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@test "MRSC2 H2O cc-pVDZ" {
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@test "MRSC2 H2O cc-pVDZ" {
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@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2357889658142 2.e-4
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eq $energy -76.2347764009137 2.e-4
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}
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}
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@test "MRCEPA0 H2O cc-pVDZ" {
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@test "MRCEPA0 H2O cc-pVDZ" {
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@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2417748223423 2.e-4
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eq $energy -76.2406942855164 2.e-4
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}
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}
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