QCaml/HartreeFock/HartreeFock_type.mli

(** Data structure representing the output of a Hartree-Fock caculation *)

type t = 
  {
    guess        : Guess.t;         (** Initial guess *)
    eigenvectors : Lacaml.D.Mat.t ; (** Final eigenvectors *)
    eigenvalues  : Lacaml.D.Vec.t ; (** Final eigenvalues  *)
    energy       : float ;          (** Final energy *)
    iterations   : float array;     (** Energies of all iterations *)
  }