10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
quantum_package/tests/bats/mrcepa0.bats

70 lines
1.8 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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2382106224545 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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2381754078899 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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.235786994991 2.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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2411829210128 2.e-4
}