mirror of
https://github.com/pfloos/quack
synced 2024-06-22 21:22:20 +02:00
73 lines
2.2 KiB
OCaml
73 lines
2.2 KiB
OCaml
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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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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Qcaml.Nuclei.of_xyz_file nuclei_file
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in
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let basis =
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QCaml.Gaussian_basis.of_nuclei_and_basis_filename nuclei basis_file
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|> QCaml.Gaussian_basis.general_basis
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in
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(* Print basis *)
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Format.printf "%a" QCaml.Gaussian_basis.pp basis;
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()
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(*
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List.map (fun (element, shell) ->
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Simulation.of_filenames ?range_separation ?charge ?multiplicity
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~nuclei:nuclei_file basis_file
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in
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print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
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print_endline "Nuclear repulsion : ";
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print_float @@ Simulation.nuclear_repulsion s; print_newline ();
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print_endline @@ Basis.to_string @@ Simulation.basis s;
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let ao_basis = Simulation.ao_basis s in
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let overlap = AOBasis.overlap ao_basis in
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let eN_ints = AOBasis.eN_ints ao_basis in
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let kin_ints = AOBasis.kin_ints ao_basis in
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let ee_ints = AOBasis.ee_ints ao_basis in
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Overlap.to_file ~filename:("Ov.dat") overlap;
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NucInt.to_file ~filename:("Nuc.dat") eN_ints;
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KinInt.to_file ~filename:("Kin.dat") kin_ints;
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ERI.to_file ~filename:("ERI.dat") ee_ints;
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match range_separation with
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| Some _mu ->
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ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
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| None -> ()
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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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