mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 12:03:57 +01:00
53 lines
1.1 KiB
Bash
53 lines
1.1 KiB
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
|
|
function run_FCI() {
|
|
thresh=5.e-5
|
|
test_exe full_ci || skip
|
|
qp_edit -c $1
|
|
ezfio set_file $1
|
|
ezfio set perturbation do_pt2_end True
|
|
ezfio set determinants n_det_max $2
|
|
ezfio set davidson threshold_davidson 1.e-10
|
|
|
|
qp_run full_ci $1
|
|
energy="$(ezfio get full_ci energy)"
|
|
eq $energy $3 $thresh
|
|
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
|
eq $energy_pt2 $4 $thresh
|
|
}
|
|
|
|
function run_FCI_ZMQ() {
|
|
thresh=5.e-5
|
|
test_exe full_ci || skip
|
|
qp_edit -c $1
|
|
ezfio set_file $1
|
|
ezfio set perturbation do_pt2_end True
|
|
ezfio set determinants n_det_max $2
|
|
ezfio set davidson threshold_davidson 1.e-10
|
|
|
|
qp_run fci_zmq $1
|
|
energy="$(ezfio get full_ci energy)"
|
|
eq $energy $3 $thresh
|
|
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
|
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 -0.761255633582109E+02 -0.761258377850042E+02
|
|
}
|
|
|
|
@test "FCI-ZMQ H2O cc-pVDZ" {
|
|
run_FCI_ZMQ h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
|
|
}
|
|
|
|
|