QCaml/ao_basis/lib/ao_basis_gaussian.mli

(** Data structure for Atomic Orbitals. *)
open Qcaml_common
open Qcaml_particles
open Qcaml_linear_algebra
open Qcaml_gaussian_basis
open Qcaml_gaussian_integrals
open Qcaml_operators
  
type t =
{
  basis              :  Basis.t                     ;
  overlap            :  Overlap.t             lazy_t;
  multipole          :  Multipole.t           lazy_t;
  ortho              :  Orthonormalization.t  lazy_t;
  eN_ints            :  Electron_nucleus.t    lazy_t;
  kin_ints           :  Kinetic.t             lazy_t;
  ee_ints            :  Eri.t                 lazy_t;
  ee_lr_ints         :  Eri_long_range.t      lazy_t;
  f12_ints           :  F12.t                 lazy_t;
  f12_over_r12_ints  :  Screened_eri.t        lazy_t;
  cartesian          :  bool ;
}


(** {1 Accessors} *)

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



(** {1 Creators} *)

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