QCaml/particles/electrons.org

• Electrons
  • Type
  • Creation
  • Access
  • Printers
  • Tests

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

Tests