Pseudo is set by ocaml functions

ocaml/qp_create_ezfio_from_xyz.ml

@@ -426,27 +426,58 @@ let run ?o b c d m p xyz_file =
         tmp_array_n_k.(i).(j)  <- z;
       )
     );
-    let v_k = 
+    let concat_2d tmp_array = 
-      Array.map tmp_array_v_k ~f:Array.to_list
+      let data = 
+        Array.map tmp_array ~f:Array.to_list
         |> Array.to_list
         |> List.concat
       in
-    Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data: v_k
+      Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data
+    in  
+    concat_2d tmp_array_v_k 
     |> Ezfio.set_pseudo_pseudo_v_k ;
-    let dz_k = 
+    concat_2d tmp_array_dz_k 
-      Array.map tmp_array_dz_k ~f:Array.to_list
-      |> Array.to_list
-      |> List.concat
-    in
-    Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data: dz_k
     |> Ezfio.set_pseudo_pseudo_dz_k;
-    let n_k = 
+    concat_2d tmp_array_n_k 
-      Array.map tmp_array_n_k ~f:Array.to_list
+    |> 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 )
+    in
+    List.iteri pseudo ~f:(fun j x -> 
+      List.iteri x.Pseudo.non_local ~f:(fun i (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
+        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;
+      ) 
+    );    
+    let concat_3d tmp_array = 
+      let data = 
+        Array.map tmp_array ~f:(fun x -> 
+          Array.map x ~f:Array.to_list
+          |> Array.to_list
+          |> List.concat)
         |> Array.to_list
         |> List.concat
       in
-    Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data: n_k
+      Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data
-    |> Ezfio.set_pseudo_pseudo_n_k;
+    in
+    concat_3d tmp_array_v_kl
+    |> Ezfio.set_pseudo_pseudo_v_kl ;
+    concat_3d tmp_array_dz_kl
+    |> Ezfio.set_pseudo_pseudo_dz_kl ;
+    concat_3d tmp_array_n_kl
+    |> Ezfio.set_pseudo_pseudo_n_kl ;
   in
     
 

src/Determinants/slater_rules.irp.f

@@ -199,8 +199,6 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
       endif
     enddo
     
-    ! TODO : Voir si il faut sortir i,n,k,m du case.
-    
     select case (exc(0,1,ispin))
       case(0)
         cycle