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QCaml/Basis/AOBasis.mli

54 lines
1.2 KiB
OCaml

(** Data structure for Atomic Orbitals. *)
open Lacaml.D
type t
(** {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 -> NucInt.t
(** Electron-nucleus potential integrals *)
val ee_ints : t -> ERI.t
(** Electron-electron potential integrals *)
val ee_lr_ints : t -> ERI_lr.t
(** Electron-electron long-range potential integrals *)
val f12_ints : t -> F12.t
(** Electron-electron potential integrals *)
val kin_ints : t -> KinInt.t
(** Kinetic energy integrals *)
val cartesian : t -> bool
(** If true, use cartesian Gaussians (6d, 10f, ...) *)
val values : t -> Coordinate.t -> Vec.t
(** Values of the AOs evaluated at a given point *)
(** {1 Creators} *)
val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.t -> Nuclei.t -> t
(** Creates the data structure for atomic orbitals from a {Basis.t} and the
molecular geometry {Nuclei.t} *)
(** {2 Tests} *)
val test_case : string -> t -> unit Alcotest.test_case list