mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
78 lines
2.0 KiB
Bash
78 lines
2.0 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 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 -76.2382119593927 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 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 -76.2381753982902 1.e-4
|
|
}
|
|
|
|
@test "MRSC2 H2O cc-pVDZ" {
|
|
INPUT=h2o.ezfio
|
|
EXE=mrsc2
|
|
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 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 -76.2359960472962 3.e-4
|
|
}
|
|
|
|
@test "MRCEPA0 H2O cc-pVDZ" {
|
|
INPUT=h2o.ezfio
|
|
EXE=mrcepa0
|
|
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 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 -76.2411825032868 2.e-4
|
|
}
|
|
|