mirror of https://gitlab.com/scemama/QCaml.git
28 lines
698 B
OCaml
28 lines
698 B
OCaml
(** Number of alpha and beta electrons *)
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type t = {
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n_alpha : int ;
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n_beta : int ;
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multiplicity : int;
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}
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let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) nuclei =
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let positive_charges =
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Array.fold_left (fun accu (e, _) -> accu + Charge.to_int (Element.to_charge e) )
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0 nuclei
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in
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let negative_charges = charge - positive_charges in
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let n_elec = - negative_charges in
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let n_beta = ((n_elec - multiplicity)+1)/2 in
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let n_alpha = n_elec - n_beta in
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let result = { n_alpha ; n_beta ; multiplicity } in
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if multiplicity <> (n_alpha - n_beta)+1 then
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invalid_arg (__FILE__^": make");
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result
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let charge e =
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- (e.n_alpha + e.n_beta)
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|> Charge.of_int
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