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4.7 KiB
4.7 KiB
Electrons
Data structure which contains the number of α and β electrons.
Type
type t
Creation
open Common
val make : int -> int -> t
val of_atoms : ?multiplicity:int -> ?charge:int -> Nuclei.t -> t
(* @param multiplicity default is 1
@param charge default is 0
@raise Invalid_argument if the spin multiplicity is not compatible with
the molecule and the total charge.
*)
make |
make n_alfa n_beta |
of_atoms |
Creates the data relative to electrons for a molecular system described by Nuclei.t for a given total charge and spin multiplicity. |
Access
val charge : t -> Charge.t
val n_elec : t -> int
val n_alfa : t -> int
val n_beta : t -> int
val multiplicity : t -> int
charge |
Sum of the charges of the electrons |
n_elec |
Number of electrons |
n_alfa |
Number of alpha electrons |
n_beta |
Number of beta electrons |
multiplicity |
Spin multiplicity: $2S+1$ |
Printers
val pp : Format.formatter -> t -> unit