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