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29 lines
1.3 KiB
OCaml
29 lines
1.3 KiB
OCaml
(** Data structure representing the output of a Hartree-Fock caculation *)
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type s =
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{
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simulation : Simulation.t; (** Simulation which was used for HF calculation *)
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guess : Guess.t; (** Initial guess *)
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eigenvectors : Lacaml.D.Mat.t ; (** Final eigenvectors *)
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eigenvalues : Lacaml.D.Vec.t ; (** Final eigenvalues *)
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nocc : int ; (** Number of occupied MOs *)
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energy : float ; (** Final energy *)
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nuclear_repulsion : float ; (** Nucleus-Nucleus potential energy *)
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kin_energy : float ; (** Kinetic energy *)
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eN_energy : float ; (** Electron-nucleus potential energy *)
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coulomb_energy : float ; (** Electron-Electron potential energy *)
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exchange_energy : float ; (** Exchange energy *)
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iterations : (float * float * float) array;
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(** Energy, convergence and HOMO-LUMO gap of all iterations *)
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}
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type t =
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| RHF of s (** Restricted Hartree-Fock *)
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| ROHF of s (** Restricted Open-shell Hartree-Fock *)
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| UHF of s (** Unrestricted Hartree-Fock *)
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val to_string : t -> string
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(** Results of a Hartree-Fock calculation pretty-printed in a string. *)
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