mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-31 19:23:50 +01:00
91 lines
2.2 KiB
OCaml
91 lines
2.2 KiB
OCaml
open Core.Std;;
|
|
open Qptypes;;
|
|
|
|
exception GTO_Read_Failure of string
|
|
exception End_Of_Basis
|
|
|
|
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
|
|
;;
|
|
|
|
|
|
(** Transform the gto to a string *)
|
|
let to_string { 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"
|
|
;;
|
|
|