9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-13 03:11:31 +02:00
qp2/src/mo_optimization/83.mo_optimization.bats
2023-04-18 13:56:30 +02:00

63 lines
1.6 KiB
Bash

#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=2e-3
test_exe scf || skip
qp set_file $1
qp edit --check
qp reset -a
qp run scf
qp set_frozen_core
qp set determinants n_states 2
qp set determinants read_wf true
qp set mo_two_e_ints io_mo_two_e_integrals None
file="$(echo $1 | sed 's/.ezfio//g')"
qp run cis
qp run debug_gradient_list_opt > $file.debug_g.out
err3="$(grep 'Max error:' $file.debug_g.out | awk '{print $3}')"
qp run debug_hessian_list_opt > $file.debug_h1.out
err1="$(grep 'Max error:' $file.debug_h1.out | awk '{print $3}')"
qp run orb_opt > $file.opt1.out
energy1="$(grep 'State average energy:' $file.opt1.out | tail -n 1 | awk '{print $4}')"
qp set orbital_optimization optimization_method diag
qp reset -d
qp run scf
qp run cis
qp run debug_hessian_list_opt > $file.debug_h2.out
err2="$(grep 'Max error_H:' $file.debug_h2.out | awk '{print $3}')"
qp run orb_opt > $file.opt2.out
energy2="$(grep 'State average energy:' $file.opt2.out | tail -n 1 | awk '{print $4}')"
qp set orbital_optimization optimization_method full
qp reset -d
qp run scf
eq $energy1 $2 $thresh
eq $energy2 $3 $thresh
eq $err1 0.0 1e-12
eq $err2 0.0 1e-12
eq $err3 0.0 1e-12
}
@test "b2_stretched" {
run b2_stretched.ezfio -48.9852901484277 -48.9852937541510
}
@test "h2o" {
run h2o.ezfio -75.9025622449206 -75.8691844585879
}
@test "h2s" {
run h2s.ezfio -398.576255809878 -398.574145943928
}
@test "hbo" {
run hbo.ezfio -99.9234823022109 -99.9234763597840
}
@test "hco" {
run hco.ezfio -113.204915552241 -113.204905207050
}