mirror of https://gitlab.com/scemama/QCaml.git
44 lines
951 B
OCaml
44 lines
951 B
OCaml
(** Data structure containing the number of alpha and beta electrons.
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*)
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type t
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open Common
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(** Creation *)
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val make : int -> int -> t
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(* make n_alfa n_beta *)
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val of_atoms : ?multiplicity:int -> ?charge:int -> Nuclei.t -> t
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(** Creates the data relative to electrons for a molecular system described by
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Nuclei.t for a given total charge and spin multiplicity.
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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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(** Access *)
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val charge : t -> Charge.t
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(** Sum of the charges of the electrons *)
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val n_elec : t -> int
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(* Number of electrons *)
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val n_alfa : t -> int
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(* Number of alpha electrons *)
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val n_beta : t -> int
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(* Number of beta electrons *)
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val multiplicity : t -> int
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(* Spin multiplicity: 2S+1 *)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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