mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
7ebc2ac896
* Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI
28 lines
687 B
OCaml
28 lines
687 B
OCaml
open Core
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open Qptypes
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open Element
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let () =
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let indices =
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Array.init 78 (fun i -> i)
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in
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Out_channel.with_file (Qpackage.root ^ "/data/list_element.txt")
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~f:(fun out_channel ->
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Array.init 110 ~f:(fun i ->
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let element =
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try
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Some (of_charge (Charge.of_int i))
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with
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| _ -> None
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in
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match element with
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| None -> ""
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| Some x -> Printf.sprintf "%3d %3s %s %f\n"
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i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x )
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)
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|> Array.to_list
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|> String.concat ~sep:""
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|> Out_channel.output_string out_channel
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)
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