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https://github.com/LCPQ/quantum_package
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Fixed tests
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916e87951d
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@ -28,11 +28,11 @@ function run_FCI() {
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}
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}
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@test "FCI H2O cc-pVDZ" {
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@test "FCI H2O cc-pVDZ" {
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run_FCI h2o.ezfio 2000 -76.1249493055975 -76.1258779921351
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run_FCI h2o.ezfio 2000 -76.1254558901689 -76.1258820944775
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}
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}
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@test "FCI H2O VDZ pseudo" {
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@test "FCI H2O VDZ pseudo" {
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qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
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qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
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run_FCI h2o_pseudo.ezfio 2000 -17.0399259074535 -17.0400550838545
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run_FCI h2o_pseudo.ezfio 2000 -17.0399798017510 -17.0400546596391
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}
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}
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@ -97,7 +97,7 @@ program fci
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n_det_before = N_det
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n_det_before = N_det
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to_select = N_det
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to_select = N_det
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to_select = max(N_states_diag, to_select)
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to_select = max(N_states_diag, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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! to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2, variance, norm)
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call ZMQ_selection(to_select, pt2, variance, norm)
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PROVIDE psi_coef
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PROVIDE psi_coef
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@ -11,10 +11,12 @@ function eq() {
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then
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then
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return 0
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return 0
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else
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else
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echo "#~-~-~-~-~- Test Failed -~-~-~-~-~-#"
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echo "Test : " ${BATS_TEST_DESCRIPTION}
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echo "Test : " ${BATS_TEST_DESCRIPTION}
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echo "Error : " ${diff[1]}
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echo "Error : " ${diff[1]}
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echo "Reference : " ${diff[3]}
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echo "Reference : " ${diff[3]}
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echo "Computed : " ${diff[2]}
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echo "Computed : " ${diff[2]}
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echo "#~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-#"
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exit 1
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exit 1
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fi
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fi
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}
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}
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