QCaml/Basis/AOBasis.ml

open Lacaml.D

type t =
{
  basis         : Basis.t ;
  overlap       : Overlap.t lazy_t;
  ortho         : Orthonormalization.t lazy_t;
  eN_ints       : NucInt.t lazy_t;
  ee_ints       : ERI.t lazy_t;
  kin_ints      : KinInt.t lazy_t;
  cartesian     : bool;
}

let make ~cartesian ~basis nuclei =

  let overlap = lazy (
    Overlap.of_basis basis
  ) in

  let ortho = lazy (
    Orthonormalization.make ~cartesian ~basis (Lazy.force overlap)
  ) in

  let eN_ints  = lazy (
    NucInt.of_basis_nuclei ~basis nuclei
  ) in

  let kin_ints = lazy (
    KinInt.of_basis basis
  ) in

  let ee_ints  = lazy (
    ERI.of_basis basis
  ) in

  { basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ;
    cartesian ;
  }