28 lines
595 B
Bash
28 lines
595 B
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
|
|
function run_all_1h_1p() {
|
|
thresh=1.e-6
|
|
test_exe all_1h_1p || skip
|
|
qp_edit -c $1
|
|
ezfio set_file $1
|
|
ezfio set determinants n_det_max $2
|
|
ezfio set perturbation pt2_max $3
|
|
ezfio set davidson threshold_davidson 1.e-10
|
|
|
|
qp_run all_1h_1p $1 | tee $1.F1h1p.out
|
|
energy="$(ezfio get all_singles energy)"
|
|
eq $energy $4 $thresh
|
|
}
|
|
|
|
|
|
#=== DHNO
|
|
|
|
@test "all_1h_1p DHNO chipman-dzp" {
|
|
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
|
|
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
|
|
}
|
|
|
|
|