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QCaml/gaussian_integrals/lib/orthonormalization.mli

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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 *)