mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-10-31 19:23:40 +01:00
33 lines
798 B
OCaml
33 lines
798 B
OCaml
|
|
let test_water_dz () =
|
|
|
|
let basis_file = "test_files/cc-pvdz"
|
|
and nuclei_file = "test_files/h2o.xyz"
|
|
in
|
|
|
|
let simulation_closed_shell =
|
|
Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
|
|
in
|
|
|
|
let ao_basis =
|
|
Simulation.ao_basis simulation_closed_shell
|
|
in
|
|
Alcotest.run "Unit tests" [
|
|
"Util", Util.test_case ();
|
|
"Bitstring", Bitstring.test_case ();
|
|
"Spindeterminant", Spindeterminant.test_case ();
|
|
"Determinant", Determinant.test_case ();
|
|
"Excitation", Excitation.test_case ();
|
|
"Sparse vectors", Vector.test_case ();
|
|
"Sparse matrices", Matrix.test_case ();
|
|
];
|
|
|
|
Alcotest.run "Water, cc-pVDZ" [
|
|
"AO_Basis", AOBasis.test_case ao_basis;
|
|
"Guess", Guess.test_case ao_basis;
|
|
]
|
|
|
|
|
|
let () =
|
|
test_water_dz ()
|