QCaml/mo/lib/localization.mli

(** Molecular orbital localization *)

open Linear_algebra

type localization_kind =
  | Edmiston
  | Boys

type mo = Mo_dim.t
type ao = Ao.Ao_dim.t
type loc

type localization_data
type t


(** Access *)

val kind         : t -> localization_kind
(** Returns the kind of localized MOs *)

val simulation   : t -> Simulation.t
(** Returns the simulation environment in which the MOs are localized *)

val selected_mos : t -> int list
(** List of indices of the orbitals involved in the localization *)


val kappa :
  kind:localization_kind ->
  Basis.t ->
  ( ao,loc) Matrix.t ->
  (loc,loc) Matrix.t * float
(** Returns the $\kappa$ antisymmetric matrix used for the rotation matrix and
  * the value of the localization function
  *)

val make  :
  kind:localization_kind ->
  ?max_iter:int ->
  ?convergence:float ->
  Basis.t ->
  int list ->
  t
(** Performs the orbital localization *)

val to_basis : t -> Basis.t


(** Printers *)

val pp : Format.formatter -> t -> unit