mirror of https://gitlab.com/scemama/QCaml.git
129 lines
4.6 KiB
OCaml
129 lines
4.6 KiB
OCaml
open Lacaml.D
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open Util
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type s =
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{
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simulation : Simulation.t;
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guess : Guess.t;
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eigenvectors : Mat.t ;
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eigenvalues : Vec.t ;
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occupation : Vec.t ;
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iterations : (float * float * float) array;
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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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nocc : int;
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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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let iterations_to_string hf_calc =
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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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Printf.sprintf " %5d %13.8f %11.4e %11.4f " (i+1) e c g) hf_calc.iterations)
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@ [ " -----------------------------------------------------" ]
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|> String.concat "\n"
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let summary hf_calc =
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let ha_to_ev = Constants.ha_to_ev in
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String.concat "\n" [
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" =====================================================";
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Printf.sprintf " One-electron energy %16.10f" (hf_calc.kin_energy +. hf_calc.eN_energy) ;
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Printf.sprintf " Kinetic energy %16.10f" hf_calc.kin_energy ;
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Printf.sprintf " Potential energy %16.10f" hf_calc.eN_energy ;
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" ---------------------------------------------------";
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Printf.sprintf " Two-electron energy %16.10f" (hf_calc.coulomb_energy +. hf_calc.exchange_energy) ;
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Printf.sprintf " Coulomb energy %16.10f" hf_calc.coulomb_energy ;
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Printf.sprintf " Exchange energy %16.10f" hf_calc.exchange_energy ;
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" ---------------------------------------------------";
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Printf.sprintf " Electronic energy %16.10f" (hf_calc.energy -. hf_calc.nuclear_repulsion);
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Printf.sprintf " Nuclear repulsion %16.10f" hf_calc.coulomb_energy ;
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Printf.sprintf " Hartree-Fock energy %16.10f" hf_calc.energy ;
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" ---------------------------------------------------";
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Printf.sprintf " HF HOMO energy %16.10f eV" (ha_to_ev *. hf_calc.eigenvalues.{hf_calc.nocc} );
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Printf.sprintf " HF LUMO energy %16.10f eV" (ha_to_ev *. hf_calc.eigenvalues.{hf_calc.nocc+1} );
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Printf.sprintf " HF HOMO-LUMO gap %16.10f eV"
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(ha_to_ev *.(hf_calc.eigenvalues.{hf_calc.nocc+1} -. hf_calc.eigenvalues.{hf_calc.nocc}));
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" =====================================================" ]
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let mos_to_string hf_calc =
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let open Lacaml.Io in
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let rows = Mat.dim1 hf_calc.eigenvectors
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and cols = Mat.dim2 hf_calc.eigenvectors
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in
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let rec aux accu first last =
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if (first > last) then String.concat "\n" (List.rev accu)
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else
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let nw =
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"\n Eigenvalues : " ^ (
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Array.mapi (fun i x ->
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if (i+1 >= first) && (i+1 <= first+4 ) then
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Some (Printf.sprintf " %f " x)
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else None
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)
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(Vec.to_array hf_calc.eigenvalues)
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|> Array.to_list
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|> list_some
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|> String.concat " "
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)^
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Format.asprintf "\n\n %a\n" (Lacaml.Io.pp_lfmat
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~row_labels:
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(Array.init rows (fun i -> Printf.sprintf "%d " (i + 1)))
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~col_labels:
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(Array.init (min 5 (cols-first+1)) (fun i -> Printf.sprintf "-- %d --" (i + first) ))
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~print_right:false
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~print_foot:false
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() ) (lacpy ~ac:first ~n:(min 5 (cols-first+1)) hf_calc.eigenvectors)
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in
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aux (nw :: accu) (first+5) last
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in
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String.concat "\n" [ "
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=========================================================================
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Molecular Orbitals
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=========================================================================
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Occupied
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-----------------------------------------------------------------------
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" ;
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aux [] 1 hf_calc.nocc ;
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"
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Virtual
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-----------------------------------------------------------------------
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" ;
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aux [] (hf_calc.nocc+1) (Mat.dim2 hf_calc.eigenvectors) ;
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"
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=========================================================================
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" ]
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let to_string hf =
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let aux hf_calc r =
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String.concat "\n" [ Printf.sprintf "
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=====================================================
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%s Hartree-Fock
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=====================================================" r ; "" ;
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iterations_to_string hf_calc ; "" ;
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summary hf_calc ; "" ;
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mos_to_string hf_calc ; "" ;
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]
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in
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match hf with
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| RHF hf_calc -> aux hf_calc "Restricted"
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| UHF hf_calc -> aux hf_calc "Unrestricted"
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| ROHF hf_calc -> aux hf_calc "Restricted Open-shell"
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