64 lines
1.3 KiB
OCaml
64 lines
1.3 KiB
OCaml
open Core.Std;;
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open Qptypes;;
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type t = (Gto.t * Nucl_number.t) list with sexp;;
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(** Read all the basis functions of an element *)
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let read in_channel at_number =
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let rec read result =
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try
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let gto = Gto.read_one in_channel in
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read ( (gto,at_number)::result)
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with
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| Gto.End_Of_Basis -> List.rev result
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in read []
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;;
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(** Find an element in the basis set file *)
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let find in_channel element =
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In_channel.seek in_channel 0L;
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let element_read = ref Element.X in
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while !element_read <> element
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do
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let buffer = input_line in_channel in
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try
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element_read := Element.of_string buffer
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with
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| Element.ElementError _ -> ()
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done ;
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!element_read
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;;
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(** Read an element from the file *)
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let read_element in_channel at_number element =
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ignore (find in_channel element) ;
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read in_channel at_number ;
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;;
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let to_string b =
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let new_nucleus n =
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Printf.sprintf "Atom %d:" n
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in
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let rec do_work accu current_nucleus = function
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| [] -> List.rev accu
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| (g,n)::tail ->
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let n = Nucl_number.to_int n
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in
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let accu =
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if (n <> current_nucleus) then
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(new_nucleus n)::""::accu
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else
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accu
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in
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do_work ((Gto.to_string g)::accu) n tail
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in
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do_work [new_nucleus 1] 1 b
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|> String.concat ~sep:"\n"
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;;
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include To_md5;;
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let to_md5 = to_md5 sexp_of_t
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;;
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