2020-10-08 11:52:49 +02:00
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let basis_file : string option ref = ref None
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let nuclei_file : string option ref = ref None
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let charge : int option ref = ref None
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let multiplicity : int option ref = ref None
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let speclist = [
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( "-b" , Arg.String (fun x -> basis_file := Some x),
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"File containing the atomic basis set") ;
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( "-c" , Arg.Int (fun x -> charge := Some x),
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"Total charge of the system") ;
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( "-m" , Arg.Int (fun x -> multiplicity := Some x),
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"Multiplicity of the system") ;
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( "-x" , Arg.String (fun x -> nuclei_file := Some x),
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"File containing the nuclear coordinates") ;
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]
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2020-10-10 11:30:40 +02:00
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let print_basis nuclei basis =
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(*
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let open Printf in
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*)
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let g_basis = Qcaml.Gaussian.Basis.general_basis basis in
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let dict =
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Array.to_list nuclei
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|> List.mapi (fun i (e, _) ->
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(i+1), List.assoc e g_basis
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)
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in
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List.iter (fun (i,b) ->
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Format.printf "%d %d\n" i (Array.length b);
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Array.iter (fun x ->
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Format.printf "%a" Qcaml.Gaussian.General_basis.pp_gcs x) b
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) dict
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(*
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List.iteri (fun atom_number (_element, _basis) ->
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printf "%3d %3d\n" (atom_number+1) 0;
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) basis
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*)
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2020-10-08 11:52:49 +02:00
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let run () =
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let basis_file =
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match !basis_file with
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| None -> raise (Invalid_argument "Basis set file should be specified with -b")
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| Some x -> x
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and nuclei_file =
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match !nuclei_file with
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| None -> raise (Invalid_argument "Coordinate file should be specified with -x")
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| Some x -> x
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in
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let nuclei =
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2020-10-10 11:30:40 +02:00
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Qcaml.Particles.Nuclei.of_xyz_file nuclei_file
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2020-10-08 11:52:49 +02:00
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in
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let basis =
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2020-10-10 11:30:40 +02:00
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Qcaml.Gaussian.Basis.of_nuclei_and_basis_filename ~nuclei basis_file
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2020-10-08 11:52:49 +02:00
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in
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(* Print basis *)
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2020-10-10 11:30:40 +02:00
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print_basis nuclei basis;
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2020-10-08 11:52:49 +02:00
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()
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let () =
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let usage_msg = "Available options:" in
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Arg.parse speclist (fun _ -> ()) usage_msg;
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run ()
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