QCaml/Basis/AOBasis.mli

(** Data structure for Atomic Orbitals. *)

type t = private
{
  basis      : Basis.t ;                      (* One-electron basis set *)
  overlap    : Overlap.t lazy_t;              (* Overlap matrix *)
  ortho      : Orthonormalization.t lazy_t;   (* Orthonormalization matrix of the overlap *)
  eN_ints    : NucInt.t lazy_t;               (* Electron-nucleus potential integrals *)
  ee_ints    : ERI.t lazy_t;                  (* Electron-electron potential integrals *)
  kin_ints   : KinInt.t lazy_t;               (* Kinetic energy integrals *)
  cartesian  : bool ;                         (* If true, use cartesian Gaussians (6d, 10f, ...) *)
}


val make : cartesian:bool -> basis:Basis.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 : t -> unit Alcotest.test_case list