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QCaml/run_tests.ml

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 ()