mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-18 20:12:26 +01:00
18 lines
612 B
OCaml
18 lines
612 B
OCaml
(** Orthonormalization of the basis. *)
|
|
|
|
open Gaussian
|
|
open Linear_algebra
|
|
|
|
type t = (Basis.t, Basis.t) Matrix.t
|
|
|
|
val make: ?thresh:float -> ?basis:Basis.t -> cartesian:bool -> Overlap.t -> t
|
|
(** Returns a matrix or orthonormal vectors in the basis. The vectors are
|
|
linearly independent up to a threshold [thresh]. If [cartesian] is
|
|
[false], the [basis] argument needs to be given and the space spanned by
|
|
the vectors is the same as the space spanned by the basis in spherical
|
|
coordinates (5d,7f,...).
|
|
*)
|
|
|
|
val make_lowdin: thresh:float -> overlap:Overlap.t -> t
|
|
(** Lowdin orthonormalization *)
|