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Fixed tests

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This commit is contained in:
Anthony Scemama 2018-12-25 18:19:06 +01:00
parent 916e87951d
commit a058a35204
3 changed files with 5 additions and 3 deletions
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4
src/fci/30.fci.bats
View File

@ -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
}

2
src/fci/fci.irp.f
View File

@ -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

2
tests/bats/common.bats.sh
View File

@ -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
}