119 lines
3.3 KiB
OCaml
119 lines
3.3 KiB
OCaml
open Lacaml.D
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let read_qp_mo dirname =
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let ic = Unix.open_process_in ("zcat "^dirname^"/mo_basis/mo_coef.gz") in
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let check = String.trim (input_line ic) in
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assert (check = "2");
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let int_list =
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input_line ic
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|> String.split_on_char ' '
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|> List.filter (fun x -> x <> "")
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|> List.map int_of_string
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in
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let n_ao, n_mo =
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match int_list with
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| [ x ; y ] -> x, y
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| _ -> assert false
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in
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let result =
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Mat.init_cols n_ao n_mo (fun i j ->
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let s = input_line ic in
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Scanf.sscanf s " %f " (fun x -> x)
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)
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in
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let exit_code = Unix.close_process_in ic in
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assert (exit_code = Unix.WEXITED 0);
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result
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let () =
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - QCaml command");
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set_description_doc "Localizes MOs";
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set_specs
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[ { short='b' ; long="basis" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the basis set"; } ;
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{ short='x' ; long="xyz" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
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{ short='m' ; long="multiplicity" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Spin multiplicity (2S+1). Default is singlet"; } ;
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{ short='c' ; long="charge" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0"; } ;
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{ short='o' ; long="output" ; opt=Mandatory;
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arg=With_arg "<string>";
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doc="Name of the file containing the localized MOs"; } ;
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{ short='i' ; long="import" ; opt=Optional;
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arg=With_arg "<string>";
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doc="Name of the EZFIO directory containing MOs"; } ;
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]
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end;
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let basis_file = Util.of_some @@ Command_line.get "basis" in
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let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
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let ezfio_file = Command_line.get "import" in
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let charge =
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match Command_line.get "charge" with
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| Some x -> int_of_string x
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| None -> 0
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in
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let multiplicity =
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match Command_line.get "multiplicity" with
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| Some x -> int_of_string x
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| None -> 1
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in
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let output_filename = Util.of_some @@ Command_line.get "output" in
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(* II : Hartree-Fock *)
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(* 1. Def pour HF *)
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let simulation =
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Simulation.of_filenames
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~charge ~multiplicity ~nuclei:nuclei_file basis_file
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in
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(* 2. Calcul de Hartree-Fock*)
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let mo_basis =
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match ezfio_file with
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| Some ezfio_file ->
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let mo_coef = read_qp_mo ezfio_file in
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let mo_type = MOBasis.Localized "Boys" in
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let elec = Simulation.electrons simulation in
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let n_mo = Mat.dim2 mo_coef in
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let mo_occupation = Vec.init n_mo (fun i ->
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if i <= Electrons.n_beta elec then 2.
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else if i <= Electrons.n_alfa elec then 1.
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else 0.) in
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MOBasis.make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
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| None -> HartreeFock.make simulation
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|> MOBasis.of_hartree_fock
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in
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let local_mos = Localisation.localize mo_basis in
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let oc = open_out output_filename in
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Printf.fprintf oc "[\n";
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Mat.as_vec local_mos
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|> Vec.iter (fun x -> Printf.fprintf oc "%20.15e,\n" x);
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Printf.fprintf oc "]\n";
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close_out oc
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