mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 16:15:48 +01:00
56 lines
1.2 KiB
Bash
56 lines
1.2 KiB
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
source $QP_ROOT/quantum_package.rc
|
|
|
|
function run() {
|
|
thresh=$2
|
|
test_exe fci || skip
|
|
qp edit --check
|
|
qp set perturbation do_pt2 False
|
|
qp set determinants n_det_max 8000
|
|
qp set determinants n_states 1
|
|
qp set davidson_keywords threshold_davidson 1.e-10
|
|
qp set davidson_keywords n_states_diag 8
|
|
qp run fci
|
|
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
|
|
eq $energy1 $1 $thresh
|
|
}
|
|
|
|
|
|
function run_md() {
|
|
thresh=$2
|
|
qp set mu_of_r mu_of_r_potential cas_ful
|
|
file_out=${EZFIO_FILE}.basis_corr.out
|
|
qp run basis_correction | tee $file_out
|
|
energy1="$(grep 'ECMD SU-PBE-OT , state 1 =' ${file_out} | cut -d '=' -f 2)"
|
|
eq $energy1 $1 $thresh
|
|
}
|
|
|
|
function run_sd() {
|
|
thresh=$2
|
|
qp set mu_of_r mu_of_r_potential hf
|
|
qp set_frozen_core
|
|
file_out=${EZFIO_FILE}.basis_corr.out
|
|
qp run basis_correction | tee $file_out
|
|
energy1="$(grep 'ECMD PBE-UEG , state 1 =' ${file_out} | cut -d '=' -f 2)"
|
|
eq $energy1 $1 $thresh
|
|
}
|
|
|
|
|
|
@test "LiF RHF" {
|
|
qp set_file lif.ezfio
|
|
run_sd -0.0649431665 1.e-6
|
|
}
|
|
|
|
@test "F ROHF" {
|
|
qp set_file f.ezfio
|
|
run_sd -0.0355395041 1.e-6
|
|
}
|
|
|
|
@test "Be RHF" {
|
|
qp set_file be.ezfio
|
|
run_sd -0.0325139011 1.e-6
|
|
}
|
|
|