2020-10-09 09:47:57 +02:00
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open Common
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open Particles
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2020-09-26 12:02:53 +02:00
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open Alcotest
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let test_all () =
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let nuclei =
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"3
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Water
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O 0. 0. 0.
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H -0.756950272703377558 0. -0.585882234512562827
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H 0.756950272703377558 0. -0.585882234512562827
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"
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|> Nuclei.of_xyz_string
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in
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let e = Electrons.of_atoms nuclei in
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check int "of_atoms alfa" 5 (Electrons.n_alfa e);
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check int "of_atoms beta" 5 (Electrons.n_beta e);
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check int "charge " (-10) (Charge.to_int @@ Electrons.charge e);
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check int "n_elec" 10 (Electrons.n_elec e);
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check int "multiplicity" 1 (Electrons.multiplicity e);
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check int "of_atoms alfa m3" 6 (Electrons.(of_atoms ~multiplicity:3 nuclei |> n_alfa));
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check int "of_atoms beta m3" 4 (Electrons.(of_atoms ~multiplicity:3 nuclei |> n_beta));
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check int "of_atoms n_elec m3" 10 (Electrons.(of_atoms ~multiplicity:3 nuclei |> n_elec));
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check int "of_atoms alfa m2 c1" 5 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> n_alfa));
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check int "of_atoms beta m2 c1" 4 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> n_beta));
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check int "of_atoms beta m2 c1" 9 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> n_elec));
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check int "of_atoms mult m2 c1" 2 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> multiplicity));
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check bool "make" true (Electrons.make 6 4 = Electrons.(of_atoms ~multiplicity:3 nuclei));
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()
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let tests = [
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"all", `Quick, test_all
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]
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