2018-07-05 00:39:17 +02:00
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2019-04-12 18:48:23 +02:00
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let () =
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2018-07-04 20:24:51 +02:00
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2020-03-26 16:24:41 +01:00
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(* H2O / cc-pVDZ *)
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let test_integrals_water, test_guess_water =
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let basis_file = "test_files/cc-pvdz"
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and nuclei_file = "test_files/water.xyz"
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in
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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in
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let ao_basis =
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Simulation.ao_basis simulation_closed_shell
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in
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(fun () -> AOBasis.test_case "water" ao_basis),
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(fun () -> Guess.test_case ao_basis);
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2018-07-05 00:39:17 +02:00
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in
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2020-03-26 16:24:41 +01:00
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(* LiH / cc-pVTZ *)
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let test_integrals_lih =
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let basis_file = "test_files/cc-pvtz"
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and nuclei_file = "test_files/lih.xyz"
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in
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
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in
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let ao_basis =
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Simulation.ao_basis simulation_closed_shell
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in
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(fun () -> AOBasis.test_case "lih" ao_basis)
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2018-07-05 00:39:17 +02:00
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in
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2020-03-26 16:24:41 +01:00
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Alcotest.run "Unit tests" [
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"Util", Util.test_case ();
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"Bitstring", Bitstring.test_case ();
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"Spindeterminant", Spindeterminant.test_case ();
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"Determinant", Determinant.test_case ();
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"Excitation", Excitation.test_case ();
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"Sparse vectors", Vector.test_case ();
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"Sparse matrices", Matrix.test_case ();
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"Cholesky", Cholesky.test_case ();
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"Guess water", test_guess_water ();
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"AO Integrals water", test_integrals_water ();
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"AO Integrals LiH", test_integrals_lih ();
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]
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2018-07-04 20:24:51 +02:00
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