open Core.Std open Qptypes type t = (Gto.t * Nucl_number.t) list with sexp (** Read all the basis functions of an element *) let read in_channel at_number = let rec read result = try let gto = Gto.read_one in_channel in read ( (gto,at_number)::result) with | Gto.End_Of_Basis -> List.rev result in read [] (** Find an element in the basis set file *) let find in_channel element = In_channel.seek in_channel 0L; let element_read = ref Element.X in while !element_read <> element do let buffer = input_line in_channel in try element_read := Element.of_string buffer with | Element.ElementError _ -> () done ; !element_read (** Read an element from the file *) let read_element in_channel at_number element = ignore (find in_channel element) ; read in_channel at_number let to_string_general ~fmt ~atom_sep ?ele_array b = let new_nucleus n = match ele_array with | None -> Printf.sprintf "Atom %d" n | Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1)) in let rec do_work accu current_nucleus = function | [] -> List.rev accu | (g,n)::tail -> let n = Nucl_number.to_int n in let accu = if (n <> current_nucleus) then (new_nucleus n)::atom_sep::accu else accu in do_work ((Gto.to_string ~fmt g)::accu) n tail in do_work [new_nucleus 1] 1 b |> String.concat ~sep:"\n" let to_string_gamess ?ele_array = to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:"" let to_string_gaussian ?ele_array b = String.concat ~sep:"\n" [ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ] let to_string ?(fmt=Gto.Gamess) = match fmt with | Gto.Gamess -> to_string_gamess | Gto.Gaussian -> to_string_gaussian include To_md5 let to_md5 = to_md5 sexp_of_t