mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
40 lines
938 B
Bash
40 lines
938 B
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
|
|
function run_FCI() {
|
|
thresh=5.e-5
|
|
test_exe fci || skip
|
|
qp_edit -c $1
|
|
ezfio set_file $1
|
|
ezfio set perturbation do_pt2 True
|
|
ezfio set perturbation pt2_relative_error 0.001
|
|
ezfio set determinants n_states 1
|
|
ezfio set determinants n_det_max $2
|
|
ezfio set davidson threshold_davidson 1.e-10
|
|
|
|
qp_run fci $1
|
|
energy="$(ezfio get FCI energy | tr '[]' ' ')"
|
|
eq $energy $3 $thresh
|
|
energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')"
|
|
eq $energy_pt2 $4 $thresh
|
|
}
|
|
|
|
|
|
|
|
#=== H2O
|
|
|
|
@test "qp_set_mo_class H2O cc-pVDZ" {
|
|
qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
|
|
}
|
|
|
|
@test "FCI H2O cc-pVDZ" {
|
|
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 -17.0399798017510 -17.0400546596391
|
|
}
|
|
|