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quantum_package/tests/bats/pseudo.bats
Thomas Applencourt 10dd86c72e Update pseudo.bats
2017-07-11 19:50:34 -05:00

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#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
function run_init() {
cp "${QP_ROOT}/tests/input/$1" .
qp_create_ezfio_from_xyz $1 -o $3 $2
qp_edit -c $3
}
function run_HF() {
thresh=1.e-7
test_exe SCF || skip
qp_edit -c $1
ezfio set_file $1
ezfio set hartree_fock thresh_scf 2.e-8
qp_run SCF $1
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
function run_FCI_ZMQ() {
thresh=5.e-5
test_exe fci_zmq|| skip
qp_edit -c $1
ezfio set_file $1
ezfio set perturbation do_pt2 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_zmq energy)"
eq $energy $3 $thresh
energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
eq $energy_pt2 $4 $thresh
}
#=== H2O Pseudo
@test "init H2O VDZ pseudo" {
run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
}
@test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9483703905461
}
@test "FCI H2O VDZ pseudo" {
qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
}