QCaml/SCF/HartreeFock_type.mli

open Lacaml.D

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

type s = 
  {
    simulation        : Simulation.t;    (** Simulation which was used for HF calculation *)
    guess             : Guess.t;         (** Initial guess *)
    eigenvectors      : Mat.t ;          (** Final eigenvectors *)
    eigenvalues       : Vec.t ;          (** Final eigenvalues  *)
    occupation        : Vec.t ;          (** Diagonal of the density matrix *)
    iterations        : (float * float * float) array;
    energy            : float ;          (** Final energy *)
    nuclear_repulsion : float ;          (** Nucleus-Nucleus potential energy *)
    kin_energy        : float ;          (** Kinetic energy *)
    eN_energy         : float ;          (** Electron-nucleus potential energy *)
    coulomb_energy    : float ;          (** Electron-Electron potential energy *)
    exchange_energy   : float ;          (** Exchange energy *)
    nocc              : int   ;          (** Number of occupied MOs *)
                                         (** Energy, convergence and HOMO-LUMO gap of all iterations *)
  }

type t =
| RHF of s  (** Restricted Hartree-Fock *)
| ROHF of s (** Restricted Open-shell Hartree-Fock *)
| UHF of s  (** Unrestricted Hartree-Fock *)


val to_string : t -> string
(** Results of a Hartree-Fock calculation pretty-printed in a string. *)