mirror of https://gitlab.com/scemama/QCaml.git
24 lines
507 B
OCaml
24 lines
507 B
OCaml
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let test_water_dz () =
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let basis_file = "test_files/cc-pvdz"
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and nuclei_file = "test_files/h2o.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_closed_shell.Simulation.ao_basis
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in
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Alcotest.run "Water, cc-pVDZ" [
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"AO_Basis", AOBasis.test_case ao_basis;
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"Guess", Guess.test_case ao_basis;
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"Determinant", Determinant.test_case ();
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]
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let () =
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test_water_dz ()
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