10
1
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-10-31 19:23:40 +01:00
QCaml/SCF/HartreeFock.mli

78 lines
1.5 KiB
OCaml

open Lacaml.D
(** Data structure representing the output of a Hartree-Fock caculation *)
type hartree_fock_data
type hartree_fock_kind =
| RHF (** Restricted Hartree-Fock *)
| ROHF (** Restricted Open-shell Hartree-Fock *)
| UHF (** Unrestricted Hartree-Fock *)
type t
val kind : t -> hartree_fock_kind
(** Kind of simulation : RHF, ROHF or UHF. *)
val simulation : t -> Simulation.t
(** Simulation which was used for HF calculation *)
val guess : t -> Guess.t
(** Initial guess *)
val eigenvectors : t -> Mat.t
(** Final eigenvectors *)
val eigenvalues : t -> Vec.t
(** Final eigenvalues *)
val occupation : t -> Vec.t
(** Diagonal of the density matrix *)
val energy : t -> float
(** Final energy *)
val nuclear_repulsion : t -> float
(** Nucleus-Nucleus potential energy *)
val kin_energy : t -> float
(** Kinetic energy *)
val eN_energy : t -> float
(** Electron-nucleus potential energy *)
val coulomb_energy : t -> float
(** Electron-Electron potential energy *)
val exchange_energy : t -> float
(** Exchange energy *)
val nocc : t -> int
(** Number of occupied MOs *)
val empty: hartree_fock_data
(** Empty data *)
val make :
?kind:hartree_fock_kind ->
?guess:[ `Hcore | `Huckel | `Matrix of Mat.t ] ->
?max_scf:int ->
?level_shift:float -> ?threshold_SCF:float ->
Simulation.t -> t
(** {1 Printers} *)
val pp : Format.formatter -> t -> unit
val pp_iterations : Format.formatter -> t -> unit
val pp_summary : Format.formatter -> t -> unit
(*
val pp_mos : Format.formatter -> t -> unit
#*)