mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
44 lines
1011 B
OCaml
44 lines
1011 B
OCaml
open Core.Std;;
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open Qptypes;;
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type t = (Gto.t * Atom_number.t) list;;
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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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List.map ~f:(fun (g,n) ->
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let n = Atom_number.to_int n in
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(Int.to_string n)^":"^(Gto.to_string g)) b
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|> String.concat ~sep:"\n"
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;;
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