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https://github.com/LCPQ/quantum_package
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Corrected bug when writing pseudo to EZFIO
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@ -1,4 +1,4 @@
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open Core.Std;;
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open Core.Std
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(*
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let rec transpose = function
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@ -24,5 +24,21 @@ let input_to_sexp s =
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print_endline ("("^result^")");
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"("^result^")"
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|> Sexp.of_string
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;;
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let rmdir dirname =
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let rec remove_one dir =
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Sys.chdir dir;
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Sys.readdir "."
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|> Array.iter ~f:(fun x ->
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match (Sys.is_directory x, Sys.is_file x) with
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| (`Yes, _) -> remove_one x
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| (_, `Yes) -> Sys.remove x
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| _ -> failwith ("Unable to remove file "^x^".")
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);
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Sys.chdir "..";
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Unix.rmdir dir
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in
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remove_one dirname
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@ -1,6 +1,6 @@
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open Qputils;;
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open Qptypes;;
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open Core.Std;;
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open Qputils
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open Qptypes
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open Core.Std
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let spec =
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let open Command.Spec in
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@ -316,6 +316,7 @@ let run ?o b c d m p cart xyz_file =
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if Sys.file_exists_exn ezfio_file then
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failwith (ezfio_file^" already exists");
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let write_file () =
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(* Create EZFIO *)
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Ezfio.set_file ezfio_file;
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@ -398,14 +399,6 @@ let run ?o b c d m p cart xyz_file =
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if (x > accu) then x
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else accu
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)
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and kmax =
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List.fold pseudo ~init:0 ~f:(fun accu x ->
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let x =
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List.length x.Pseudo.non_local
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in
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if (x > accu) then x
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else accu
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)
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and lmax =
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List.fold pseudo ~init:0 ~f:(fun accu x ->
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let x =
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@ -422,6 +415,20 @@ let run ?o b c d m p cart xyz_file =
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)
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in
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let kmax =
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Array.init (lmax+1) ~f:(fun i->
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List.map pseudo ~f:(fun x ->
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List.filter x.Pseudo.non_local ~f:(fun (y,_) ->
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(Positive_int.to_int y.Pseudo.Primitive_non_local.proj) = i)
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|> List.length )
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|> List.fold ~init:0 ~f:(fun accu x ->
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if accu > x then accu else x)
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)
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|> Array.fold ~init:0 ~f:(fun accu i ->
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if i > accu then i else accu)
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in
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let () =
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Ezfio.set_pseudo_pseudo_klocmax klocmax;
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Ezfio.set_pseudo_pseudo_kmax kmax;
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@ -458,23 +465,30 @@ let run ?o b c d m p cart xyz_file =
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|> Ezfio.set_pseudo_pseudo_n_k;
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let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
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Array.create ~len:(lmax+1)
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(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
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Array.create ~len:(lmax+1)
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(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
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Array.create ~len:(lmax+1)
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(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 )
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Array.init (lmax+1) ~f:(fun _ ->
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(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
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Array.init (lmax+1) ~f:(fun _ ->
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(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
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Array.init (lmax+1) ~f:(fun _ ->
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(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 ))
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in
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List.iteri pseudo ~f:(fun j x ->
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List.iteri x.Pseudo.non_local ~f:(fun i (y,c) ->
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let last_idx =
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Array.create ~len:(lmax+1) 0
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in
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List.iter x.Pseudo.non_local ~f:(fun (y,c) ->
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let k, y, z =
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Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
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AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
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R_power.to_int y.Pseudo.Primitive_non_local.r_power
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in
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let i =
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last_idx.(k)
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in
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tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
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tmp_array_dz_kl.(k).(i).(j) <- y;
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tmp_array_n_kl.(k).(i).(j) <- z;
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last_idx.(k) <- i+1;
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)
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);
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let concat_3d tmp_array =
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@ -599,6 +613,19 @@ let run ?o b c d m p cart xyz_file =
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match Input.Ao_basis.read () with
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| None -> failwith "Error in basis"
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| Some x -> Input.Ao_basis.write x
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in
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let () =
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try write_file () with
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| ex ->
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begin
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begin
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match Sys.is_directory ezfio_file with
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| `Yes -> rmdir ezfio_file
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| _ -> ()
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end;
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raise ex;
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end
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in ()
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