78 lines
1.8 KiB
OCaml
78 lines
1.8 KiB
OCaml
open Sexplib.Std
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open Qptypes
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type t = (Gto.t * Nucl_number.t) list [@@deriving 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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(** Find an element in the basis set file *)
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let find in_channel element =
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seek_in in_channel 0;
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let element_read = ref Element.Og 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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(** 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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let to_string_general ~fmt ~atom_sep ?ele_array b =
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let new_nucleus n =
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match ele_array with
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| None -> Printf.sprintf "Atom %d" n
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| Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1))
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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)::atom_sep::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 ~fmt 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 "\n"
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let to_string_gamess ?ele_array =
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to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
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let to_string_gaussian ?ele_array b =
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String.concat "\n"
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[ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
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let to_string ?(fmt=Gto.Gamess) =
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match fmt with
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| Gto.Gamess -> to_string_gamess
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| Gto.Gaussian -> to_string_gaussian
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include To_md5
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let to_md5 = to_md5 sexp_of_t
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