mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-16 17:58:29 +02:00
14 KiB
14 KiB
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