mirror of https://gitlab.com/scemama/QCaml.git
41 lines
965 B
OCaml
41 lines
965 B
OCaml
let out_file : string option ref = ref None
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let speclist = [
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( "-b" , Arg.String Basis.set_file ,
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"File containing the atomic basis set") ;
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( "-c" , Arg.String Nuclei.set_file ,
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"File containing the nuclear coordinates") ;
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( "-o" , Arg.String (fun x -> out_file := Some x) ,
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"Output file") ;
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]
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let run ~out =
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(*
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let gc = Gc.get () in
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Gc.set { gc with minor_heap_size=(262144 / 16) };
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*)
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let out_file =
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match out with
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| None -> raise (Invalid_argument "Output file should be specified with -o")
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| Some x -> x
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in
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let nuclei = Lazy.force Nuclei.nuclei in
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print_endline @@ Nuclei.to_string nuclei;
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let basis = Lazy.force Basis.basis in
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print_endline @@ Basis.to_string basis;
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ERI.to_file ~filename:(out_file^".eri") basis
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(*
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Overlap.to_file ~filename:(out_file^".overlap") basis
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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 ~out:!out_file
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