mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 18:13:57 +01:00
27 lines
774 B
Bash
27 lines
774 B
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
|
|
@test "CAS_SD H2O cc-pVDZ" {
|
|
test_exe cassd_zmq || skip
|
|
INPUT=h2o.ezfio
|
|
rm -rf work/h2o.ezfio/determinants/
|
|
qp_edit -c $INPUT
|
|
ezfio set_file $INPUT
|
|
ezfio set perturbation do_pt2_end True
|
|
ezfio set determinants n_det_max 16384
|
|
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
|
qp_run cassd_zmq $INPUT
|
|
energy="$(ezfio get cas_sd_zmq energy_pt2)"
|
|
eq $energy -76.2311422169983 5.E-5
|
|
|
|
ezfio set determinants n_det_max 2048
|
|
ezfio set determinants read_wf True
|
|
ezfio set perturbation do_pt2_end True
|
|
qp_run cassd_zmq $INPUT
|
|
ezfio set determinants read_wf False
|
|
energy="$(ezfio get cas_sd_zmq energy)"
|
|
eq $energy -76.2300888408526 2.E-5
|
|
}
|
|
|