open Core.Std open Qptypes exception GTO_Read_Failure of string exception End_Of_Basis type fmt = | Gamess | Gaussian type t = { sym : Symmetry.t ; lc : ((Primitive.t * AO_coef.t) list) } with sexp let of_prim_coef_list pc = let (p,c) = List.hd_exn pc in let sym = p.Primitive.sym in let rec check = function | [] -> `OK | (p,c)::tl -> if p.Primitive.sym <> sym then `Failed else check tl in match check pc with | `Failed -> raise (Failure "Failed in of_prim_coef_list") | `OK -> { sym = sym ; lc = pc } let read_one in_channel = (* Fetch number of lines to read on first line *) let buffer = input_line in_channel in if ( (String.strip buffer) = "" ) then raise End_Of_Basis; let sym_str = String.sub buffer 0 2 in let n_str = String.sub buffer 2 ((String.length buffer)-2) in let sym = Symmetry.of_string (String.strip sym_str) in let n = Int.of_string (String.strip n_str) in (* Read all the primitives *) let rec read_lines result = function | 0 -> result | i -> begin let line_buffer = input_line in_channel in let buffer = line_buffer |> String.split ~on:' ' |> List.filter ~f:(fun x -> x <> "") in match buffer with | [ j ; expo ; coef ] -> begin let coef = String.tr ~target:'D' ~replacement:'e' coef in let p = Primitive.of_sym_expo sym (AO_expo.of_float (Float.of_string expo) ) and c = AO_coef.of_float (Float.of_string coef) in read_lines ( (p,c)::result) (i-1) end | _ -> raise (GTO_Read_Failure line_buffer) end in read_lines [] n |> List.rev |> of_prim_coef_list (** Write the GTO in Gamess format *) let to_string_gamess { sym = sym ; lc = lc } = let result = Printf.sprintf "%s %3d" (Symmetry.to_string sym) (List.length lc) in let rec do_work accu i = function | [] -> List.rev accu | (p,c)::tail -> let p = AO_expo.to_float p.Primitive.expo and c = AO_coef.to_float c in let result = Printf.sprintf "%3d %16f %16f" i p c in do_work (result::accu) (i+1) tail in (do_work [result] 1 lc) |> String.concat ~sep:"\n" (** Write the GTO in Gaussian format *) let to_string_gaussian { sym = sym ; lc = lc } = let result = Printf.sprintf "%s %3d 1.00" (Symmetry.to_string sym) (List.length lc) in let rec do_work accu i = function | [] -> List.rev accu | (p,c)::tail -> let p = AO_expo.to_float p.Primitive.expo and c = AO_coef.to_float c in let result = Printf.sprintf "%15.7f %15.7f" p c in do_work (result::accu) (i+1) tail in (do_work [result] 1 lc) |> String.concat ~sep:"\n" (** Transform the gto to a string *) let to_string ?(fmt=Gamess) = match fmt with | Gamess -> to_string_gamess | Gaussian -> to_string_gaussian