mirror of https://gitlab.com/scemama/QCaml.git
22 lines
683 B
OCaml
22 lines
683 B
OCaml
(** Information related to electrons. *)
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type t = {
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n_alpha : int ; (** Number of alpha electrons *)
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n_beta : int ; (** Number of beta electrons *)
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multiplicity : int ; (** Spin multiplicity: 2S+1 *)
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}
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val make : ?multiplicity:int -> ?charge:int -> Nuclei.t -> t
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(** Creates the data relative to electrons for a molecular system
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described by {!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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val charge : t -> Charge.t
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(** Sum of the charges of the electrons. *)
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