QCaml/ao/lib/basis_gaussian.mli

(** Data structure for Atomic Orbitals. *)
open Common
open Particles
open Linear_algebra
open Gaussian_integrals
open Operators
  
type t 

(** {1 Accessors} *)

val size : t -> int
(** Number of atomic orbitals *) 

val basis : t -> Gaussian.Basis.t
(** One-electron basis set *)

val overlap : t -> Overlap.t
(** Overlap matrix *)

val multipole : t -> Multipole.t
(** Multipole matrices *)

val ortho : t -> Orthonormalization.t
(** Orthonormalization matrix of the overlap *)

val eN_ints : t -> Electron_nucleus.t
(** Electron-nucleus potential integrals *)

val ee_ints : t -> Eri.t
(** Electron-electron potential integrals *)

val ee_lr_ints : t -> Eri_long_range.t
(** Electron-electron long-range potential integrals *)

val f12_ints : t -> F12.t
(** Electron-electron potential integrals *)

val f12_over_r12_ints : t -> Screened_eri.t
(** Electron-electron potential integrals *)

val kin_ints : t -> Kinetic.t
(** Kinetic energy integrals *)

val cartesian : t -> bool
(** If true, use cartesian Gaussians (6d, 10f, ...) *)

val values : t -> Coordinate.t -> Gaussian.Basis.t Vector.t
(** Values of the AOs evaluated at a given point *)



(** {1 Creators} *)

val make : basis:Gaussian.Basis.t -> ?operators:Operator.t list ->
  ?cartesian:bool -> Nuclei.t -> t
(** Creates the data structure for atomic orbitals from a Gaussian basis and the
    molecular geometry {Nuclei.t} *)