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34 lines
820 B
OCaml
34 lines
820 B
OCaml
(** Information related to electrons. *)
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open Qcaml_common
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type t
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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
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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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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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