QCaml/Simulation.ml

type t = {
  basis : Basis.t;
  nuclei : Nuclei.t;
  overlap : Overlap.t lazy_t;
  overlap_ortho : Orthonormalization.t lazy_t;
  eN_ints : NucInt.t lazy_t;
  kin_ints : KinInt.t lazy_t;
  ee_ints : ERI.t lazy_t;
  nuclear_repulsion : float;
}

let make ~nuclei ~basis =
  let overlap = 
    lazy (Overlap.of_basis basis)
  in
  {
    basis ; nuclei ; overlap ;
    overlap_ortho = lazy (Orthonormalization.make (Lazy.force overlap));
    eN_ints  = lazy (NucInt.of_basis_nuclei basis nuclei);
    kin_ints = lazy (KinInt.of_basis basis);
    ee_ints  = lazy (ERI.of_basis basis);
    nuclear_repulsion =  Nuclei.repulsion nuclei;
  }


let of_filenames ~basis ~nuclei =
  let nuclei =
    Nuclei.of_filename ~filename:nuclei
  in
  let basis =
    Basis.of_nuclei_and_basis_filename ~nuclei ~filename:basis
  in
  make ~nuclei ~basis