diff --git a/src/fci/30.fci.bats b/src/fci/30.fci.bats index 96f9ea45..835991bf 100644 --- a/src/fci/30.fci.bats +++ b/src/fci/30.fci.bats @@ -28,11 +28,11 @@ function run_FCI() { } @test "FCI H2O cc-pVDZ" { - run_FCI h2o.ezfio 2000 -76.1249493055975 -76.1258779921351 + run_FCI h2o.ezfio 2000 -76.1254558901689 -76.1258820944775 } @test "FCI H2O VDZ pseudo" { qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]" - run_FCI h2o_pseudo.ezfio 2000 -17.0399259074535 -17.0400550838545 + run_FCI h2o_pseudo.ezfio 2000 -17.0399798017510 -17.0400546596391 } diff --git a/src/fci/fci.irp.f b/src/fci/fci.irp.f index d821861c..6562b080 100644 --- a/src/fci/fci.irp.f +++ b/src/fci/fci.irp.f @@ -97,7 +97,7 @@ program fci n_det_before = N_det to_select = N_det to_select = max(N_states_diag, to_select) - to_select = min(to_select, N_det_max-n_det_before) +! to_select = min(to_select, N_det_max-n_det_before) call ZMQ_selection(to_select, pt2, variance, norm) PROVIDE psi_coef diff --git a/tests/bats/common.bats.sh b/tests/bats/common.bats.sh index f2d35b49..1e6dfb67 100644 --- a/tests/bats/common.bats.sh +++ b/tests/bats/common.bats.sh @@ -11,10 +11,12 @@ function eq() { then return 0 else + echo "#~-~-~-~-~- Test Failed -~-~-~-~-~-#" echo "Test : " ${BATS_TEST_DESCRIPTION} echo "Error : " ${diff[1]} echo "Reference : " ${diff[3]} echo "Computed : " ${diff[2]} + echo "#~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-#" exit 1 fi }