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quantum_package/tests/bats/fci.bats
2017-10-16 22:47:18 +02:00

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#!/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 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 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
@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 -76.1253757275131 -76.1258128174355
}
@test "FCI-ZMQ H2O cc-pVDZ" {
run_FCI_ZMQ h2o.ezfio 2000 -76.1250552686394 -76.1258817228809
}