2018-02-23 18:44:31 +01:00
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type t =
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{
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2018-05-30 18:07:05 +02:00
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guess : Guess.t;
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eigenvectors : Lacaml.D.Mat.t ;
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eigenvalues : Lacaml.D.Vec.t ;
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nocc : int;
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energy : float ;
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nuclear_repulsion : float ;
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kin_energy : float ;
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eN_energy : float ;
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coulomb_energy : float ;
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exchange_energy : float ;
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iterations : (float * float * float) array;
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2018-02-23 18:44:31 +01:00
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}
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2018-05-30 18:07:05 +02:00
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let to_string hf_calc =
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let sprintf = Printf.sprintf in
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"
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=====================================================
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Hartree-Fock
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=====================================================
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# HF energy Convergence HOMO-LUMO
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---------------------------------------------------" ::
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Array.to_list (Array.mapi (fun i (e, c, g) ->
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sprintf " %5d %13.8f %11.4e %11.4f " (i+1) e c g) hf_calc.iterations)
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@ [
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" =====================================================";
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sprintf "%20s energy %16.10f" "One-electron" (hf_calc.kin_energy +. hf_calc.eN_energy) ;
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sprintf "%20s energy %16.10f" "Kinetic " hf_calc.kin_energy ;
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sprintf "%20s energy %16.10f" "Potential" hf_calc.eN_energy ;
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" ---------------------------------------------------";
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sprintf "%20s energy %16.10f" "Two-electron" (hf_calc.coulomb_energy +. hf_calc.exchange_energy) ;
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sprintf "%20s energy %16.10f" "Coulomb" hf_calc.coulomb_energy ;
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sprintf "%20s energy %16.10f" "Exchange" hf_calc.exchange_energy ;
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" ---------------------------------------------------";
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sprintf "%20s energy %16.10f" "Electronic" (hf_calc.energy -. hf_calc.nuclear_repulsion);
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sprintf "%17s repulsion %16.10f" "Nuclear" hf_calc.coulomb_energy ;
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sprintf "%20s energy %16.10f" "Hartree-Fock" hf_calc.energy ;
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" =====================================================" ]
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|> String.concat "\n"
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2018-02-23 18:44:31 +01:00
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