mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 20:11:25 +02:00
63 lines
1.6 KiB
Bash
63 lines
1.6 KiB
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
|
|
#=== H2O
|
|
@test "MRCC-lambda H2O cc-pVDZ" {
|
|
INPUT=h2o.ezfio
|
|
EXE=mrcc
|
|
test_exe $EXE || skip
|
|
qp_edit -c $INPUT
|
|
ezfio set_file $INPUT
|
|
ezfio set determinants threshold_generators 1.
|
|
ezfio set determinants threshold_selectors 1.
|
|
ezfio set determinants read_wf True
|
|
ezfio set mrcepa0 lambda_type 1
|
|
ezfio set mrcepa0 perturbative_triples 0
|
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
|
cp -r $INPUT TMP ; qp_run $EXE TMP
|
|
ezfio set_file TMP
|
|
energy="$(ezfio get mrcc energy)"
|
|
rm -rf TMP
|
|
eq $energy -76.2382975461183 1.e-4
|
|
}
|
|
|
|
|
|
@test "MRCC H2O cc-pVDZ" {
|
|
INPUT=h2o.ezfio
|
|
EXE=mrcc
|
|
test_exe $EXE || skip
|
|
qp_edit -c $INPUT
|
|
ezfio set_file $INPUT
|
|
ezfio set determinants threshold_generators 1.
|
|
ezfio set determinants threshold_selectors 1.
|
|
ezfio set determinants read_wf True
|
|
ezfio set mrcepa0 lambda_type 0
|
|
ezfio set mrcepa0 perturbative_triples 0
|
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
|
cp -r $INPUT TMP ; qp_run $EXE TMP
|
|
ezfio set_file TMP
|
|
energy="$(ezfio get mrcc energy)"
|
|
rm -rf TMP
|
|
eq $energy -76.2382468380776 1.e-4
|
|
}
|
|
|
|
#@test "MRCC-stoch H2O cc-pVDZ" {
|
|
# INPUT=h2o.ezfio
|
|
# EXE=mrcc
|
|
# test_exe $EXE || skip
|
|
# qp_edit -c $INPUT
|
|
# ezfio set_file $INPUT
|
|
# ezfio set determinants threshold_generators 1.
|
|
# ezfio set determinants threshold_selectors 1.
|
|
# ezfio set determinants read_wf True
|
|
# ezfio set mrcepa0 lambda_type 0
|
|
# ezfio set mrcepa0 n_it_max_dressed_ci 3
|
|
# cp -r $INPUT TMP ; qp_run $EXE TMP
|
|
# ezfio set_file TMP
|
|
# energy="$(ezfio get mrcepa0 energy_pt2)"
|
|
# rm -rf TMP
|
|
# eq $energy -76.2379517543157 1.e-4
|
|
#}
|
|
|