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42 lines
882 B
OCaml
42 lines
882 B
OCaml
(* Type
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*
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* #+NAME: types *)
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(* [[file:../electrons.org::types][types]] *)
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type t
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(* types ends here *)
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(* Creation *)
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(* [[file:../electrons.org::*Creation][Creation:1]] *)
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open Common
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val make : int -> int -> t
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val of_atoms : ?multiplicity:int -> ?charge:int -> Nuclei.t -> t
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(* @param multiplicity default is 1
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@param charge default is 0
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@raise Invalid_argument if the spin multiplicity is not compatible with
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the molecule and the total charge.
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*)
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(* Creation:1 ends here *)
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(* Access *)
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(* [[file:../electrons.org::*Access][Access:1]] *)
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val charge : t -> Charge.t
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val n_elec : t -> int
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val n_alfa : t -> int
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val n_beta : t -> int
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val multiplicity : t -> int
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(* Access:1 ends here *)
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(* Printers *)
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(* [[file:../electrons.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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