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Code Issues Releases Wiki Activity

Corrected bug when writing pseudo to EZFIO

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This commit is contained in:
Anthony Scemama 2016-02-03 00:37:03 +01:00
parent ccc061fbeb
commit d94138cfed
2 changed files with 308 additions and 265 deletions
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20
ocaml/Qputils.ml
View File

@ -1,4 +1,4 @@
open Core.Std;;
open Core.Std
(*
let rec transpose = function
@ -24,5 +24,21 @@ let input_to_sexp s =
print_endline ("("^result^")");
"("^result^")"
|> Sexp.of_string
;;
let rmdir dirname =
let rec remove_one dir =
Sys.chdir dir;
Sys.readdir "."
|> Array.iter ~f:(fun x ->
match (Sys.is_directory x, Sys.is_file x) with
| (`Yes, _) -> remove_one x
| (_, `Yes) -> Sys.remove x
| _ -> failwith ("Unable to remove file "^x^".")
);
Sys.chdir "..";
Unix.rmdir dir
in
remove_one dirname

63
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -1,6 +1,6 @@
open Qputils;;
open Qptypes;;
open Core.Std;;
open Qputils
open Qptypes
open Core.Std
let spec =
let open Command.Spec in
@ -316,6 +316,7 @@ let run ?o b c d m p cart xyz_file =
if Sys.file_exists_exn ezfio_file then
failwith (ezfio_file^" already exists");
let write_file () =
(* Create EZFIO *)
Ezfio.set_file ezfio_file;
@ -398,14 +399,6 @@ let run ?o b c d m p cart xyz_file =
if (x > accu) then x
else accu
)
and kmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
List.length x.Pseudo.non_local
in
if (x > accu) then x
else accu
)
and lmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
@ -422,6 +415,20 @@ let run ?o b c d m p cart xyz_file =
)
in
let kmax =
Array.init (lmax+1) ~f:(fun i->
List.map pseudo ~f:(fun x ->
List.filter x.Pseudo.non_local ~f:(fun (y,_) ->
(Positive_int.to_int y.Pseudo.Primitive_non_local.proj) = i)
|> List.length )
|> List.fold ~init:0 ~f:(fun accu x ->
if accu > x then accu else x)
)
|> Array.fold ~init:0 ~f:(fun accu i ->
if i > accu then i else accu)
in
let () =
Ezfio.set_pseudo_pseudo_klocmax klocmax;
Ezfio.set_pseudo_pseudo_kmax kmax;
@ -458,23 +465,30 @@ let run ?o b c d m p cart xyz_file =
|> Ezfio.set_pseudo_pseudo_n_k;
let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
Array.create ~len:(lmax+1)
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
Array.create ~len:(lmax+1)
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
Array.create ~len:(lmax+1)
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 )
Array.init (lmax+1) ~f:(fun _ ->
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
Array.init (lmax+1) ~f:(fun _ ->
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
Array.init (lmax+1) ~f:(fun _ ->
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 ))
in
List.iteri pseudo ~f:(fun j x ->
List.iteri x.Pseudo.non_local ~f:(fun i (y,c) ->
let last_idx =
Array.create ~len:(lmax+1) 0
in
List.iter x.Pseudo.non_local ~f:(fun (y,c) ->
let k, y, z =
Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
R_power.to_int y.Pseudo.Primitive_non_local.r_power
in
let i =
last_idx.(k)
in
tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
tmp_array_dz_kl.(k).(i).(j) <- y;
tmp_array_n_kl.(k).(i).(j) <- z;
last_idx.(k) <- i+1;
)
);
let concat_3d tmp_array =
@ -599,6 +613,19 @@ let run ?o b c d m p cart xyz_file =
match Input.Ao_basis.read () with
| None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x
in
let () =
try write_file () with
| ex ->
begin
begin
match Sys.is_directory ezfio_file with
| `Yes -> rmdir ezfio_file
| _ -> ()
end;
raise ex;
end
in ()