mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-09-01 17:23:41 +02:00
55 lines
1.4 KiB
OCaml
55 lines
1.4 KiB
OCaml
|
|
let () =
|
|
|
|
|
|
(* H2O / cc-pVDZ *)
|
|
let test_integrals_water, test_guess_water =
|
|
let basis_file = "test_files/cc-pvdz"
|
|
and nuclei_file = "test_files/water.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
|
|
(fun () -> AOBasis.test_case "water" ao_basis),
|
|
(fun () -> Guess.test_case ao_basis);
|
|
in
|
|
|
|
|
|
(* LiH / cc-pVTZ *)
|
|
let test_integrals_lih =
|
|
let basis_file = "test_files/cc-pvdz"
|
|
and nuclei_file = "test_files/lih.xyz"
|
|
in
|
|
|
|
let simulation_closed_shell =
|
|
Simulation.of_filenames ~range_separation:0.5 ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
|
|
in
|
|
|
|
let ao_basis =
|
|
Simulation.ao_basis simulation_closed_shell
|
|
in
|
|
(fun () -> AOBasis.test_case "lih" ao_basis)
|
|
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 ();
|
|
"Cholesky", Cholesky.test_case ();
|
|
"Guess water", test_guess_water ();
|
|
"AO Integrals water", test_integrals_water ();
|
|
"AO Integrals LiH", test_integrals_lih ();
|
|
]
|
|
|
|
|
|
|