mirror of https://gitlab.com/scemama/qmcchem.git
62 lines
1.1 KiB
OCaml
62 lines
1.1 KiB
OCaml
open Core.Std
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let split_re =
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Str.regexp " +"
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let split s =
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String.strip s
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|> Str.split split_re
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let ezfio_filename = lazy (
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let f =
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!Ezfio.ezfio_filename
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in
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let full_path =
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begin
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if f = "EZFIO_File" then
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begin
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if (Array.length Sys.argv = 1) then
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failwith "Error : EZFIO directory not specified on the command line\n";
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let ezfio_filename = Sys.argv.(1)
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in
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let () =
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match (Sys.is_directory ezfio_filename) with
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| `Yes -> Ezfio.set_file ezfio_filename ;
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| _ -> failwith ("Error : "^ezfio_filename^" not found")
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in ezfio_filename
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end
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else
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f
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end
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in
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let dir, result =
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Filename.realpath full_path
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|> Filename.split
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in
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Unix.chdir dir;
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result
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)
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let elec_num = lazy (
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Ezfio.set_file (Lazy.force ezfio_filename);
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Ezfio.get_electrons_elec_alpha_num () +
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Ezfio.get_electrons_elec_beta_num ()
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)
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let walk_num = lazy (
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Ezfio.set_file (Lazy.force ezfio_filename);
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Ezfio.get_electrons_elec_walk_num ()
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)
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let warn msg =
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Printf.printf "Warning : %s\n%!" msg
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let () =
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Random.self_init ()
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