mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
126 lines
3.0 KiB
OCaml
126 lines
3.0 KiB
OCaml
open Qptypes
|
|
open Sexplib.Std
|
|
|
|
exception GTO_Read_Failure of string
|
|
exception End_Of_Basis
|
|
|
|
type fmt =
|
|
| Gamess
|
|
| Gaussian
|
|
|
|
type t =
|
|
{ sym : Symmetry.t ;
|
|
lc : ((GaussianPrimitive.t * AO_coef.t) list)
|
|
} [@@deriving sexp]
|
|
|
|
|
|
let of_prim_coef_list pc =
|
|
let (p,c) = List.hd pc in
|
|
let sym = p.GaussianPrimitive.sym in
|
|
let rec check = function
|
|
| [] -> `OK
|
|
| (p,c)::tl ->
|
|
if p.GaussianPrimitive.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 =
|
|
try input_line in_channel with
|
|
| End_of_file -> raise End_Of_Basis
|
|
in
|
|
if ( (String_ext.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_ext.strip sym_str) in
|
|
let n = int_of_string (String_ext.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_ext.split ~on:' '
|
|
|> List.filter (fun x -> x <> "")
|
|
in
|
|
match buffer with
|
|
| [ j ; expo ; coef ] ->
|
|
begin
|
|
let coef =
|
|
Str.global_replace (Str.regexp "D") "e" coef
|
|
in
|
|
let p =
|
|
GaussianPrimitive.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.GaussianPrimitive.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 "\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.GaussianPrimitive.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 "\n"
|
|
|
|
|
|
(** Transform the gto to a string *)
|
|
let to_string ?(fmt=Gamess) =
|
|
match fmt with
|
|
| Gamess -> to_string_gamess
|
|
| Gaussian -> to_string_gaussian
|
|
|
|
|