QCaml/mo/localization.org

• Orbital localization
  • Type
  • Edmiston-Rudenberg
  • Boys
  • Access
  • Printers
  • Tests

Orbital localization

Molecular orbital localization function.

Boys:

Edmiston-Rudenberg:

Type

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

Edmiston-Rudenberg

Boys

Access

val kind         : t -> localization_kind
val simulation   : t -> Simulation.t
val selected_mos : t -> int list

val kappa :
kind:localization_kind ->
Basis.t ->
( ao,loc) Matrix.t ->
(loc,loc) Matrix.t * float

val make  :
kind:localization_kind ->
?max_iter:int -> 
?convergence:float -> 
Basis.t ->
int list ->
t

val to_basis : t -> Basis.t

kappa	Returns the $\kappa$ antisymmetric matrix used for the rotation matrix and the value of the localization function
make	Performs the orbital localization

Printers

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

Tests