mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
18 lines
470 B
Plaintext
18 lines
470 B
Plaintext
|
#!/usr/bin/env bats
|
||
|
|
|
||
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
||
|
|
|
||
|
|
@test "CAS_SD H2O cc-pVDZ" {
|
||
|
|
test_exe cas_sd_selected || skip
|
||
|
|
INPUT=h2o.ezfio
|
||
|
|
qp_edit -c $INPUT
|
||
|
|
ezfio set_file $INPUT
|
||
|
|
ezfio set perturbation do_pt2_end False
|
||
|
|
ezfio set determinants n_det_max 1000
|
||
|
|
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
||
|
|
qp_run cas_sd_selected $INPUT
|
||
|
|
energy="$(ezfio get cas_sd energy)"
|
||
|
|
eq $energy -76.22213389282479 1.E-5
|
||
|
|
}
|
||
|
|
|