mirror of https://gitlab.com/scemama/qmcchem.git
72 lines
1.4 KiB
OCaml
72 lines
1.4 KiB
OCaml
let split_re =
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Str.regexp " +"
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let split s =
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String.trim s
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|> Str.split split_re
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let set_ezfio_filename ezfio_filename =
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let () =
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if (not (Sys.file_exists ezfio_filename)) then
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failwith (ezfio_filename^" does not exist")
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in
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let () =
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if Sys.file_exists ezfio_filename && Sys.is_directory ezfio_filename then
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Ezfio.set_file ezfio_filename
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else
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failwith ("Error : "^ezfio_filename^" is not a directory")
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in
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let dir, result =
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Filename.dirname ezfio_filename,
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Filename.basename ezfio_filename
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in
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Unix.chdir dir ;
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Ezfio.set_file result
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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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match f with
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| "EZFIO_File" ->
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begin
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let args =
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Command_line.anon_args ()
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|> Array.of_list
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in
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if (Array.length args < 1) then
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failwith "Error : EZFIO directory not specified on the command line\n";
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args.(0)
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end
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| f -> f
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in
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set_ezfio_filename full_path;
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!Ezfio.ezfio_filename
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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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