mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-19 04:22:21 +01:00
66 lines
2.2 KiB
OCaml
66 lines
2.2 KiB
OCaml
let out_file : string option ref = ref None
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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 range_separation : float 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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( "-u" , Arg.Float (fun x -> range_separation := Some x),
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"Value of mu, the range separation factor") ;
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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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and range_separation = !range_separation
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and charge = !charge
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and multiplicity = !multiplicity
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in
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let s =
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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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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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