Added VERSION file

VERSION

@@ -0,0 +1 @@
+2.2.1

ocaml/qp_create_ezfio.ml

@@ -604,9 +604,30 @@ let run ?o b au c d m p cart xyz_file =
           ~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
         Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
           ~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
-        Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
-          ~rank:1 ~dim:[| shell_num |]
-          ~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
+        Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| nucl_num |]
+          ~data:(
+          list_map (fun (_,n) -> Nucl_number.to_int n) basis
+          |> List.fold_left (fun accu i -> 
+            match accu with 
+            | [] -> []
+            | (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
+          ) [(0,0)]
+          |> List.rev
+          |> List.map fst
+          )) ;
+        Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
+          ~rank:1 ~dim:[| nucl_num |]
+          ~data:(
+          list_map (fun (_,n) -> Nucl_number.to_int n) basis
+          |> List.fold_left (fun accu i -> 
+            match accu with 
+            | [] -> [(1,i)]
+            | (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
+          ) []
+          |> List.rev
+          |> List.map fst
+          )) ;
         Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
           ~rank:1 ~dim:[| prim_num |] ~data:coef) ;
         Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list

src/ao_basis/aos.irp.f

@@ -40,9 +40,9 @@ END_PROVIDER
 
   do i=1,ao_num
 
-    powA(1) = ao_power(i,1)
-    powA(2) = ao_power(i,2)
-    powA(3) = ao_power(i,3)
+    powA(1) = ao_power(i,1) +  ao_power(i,2) +  ao_power(i,3)
+    powA(2) = 0
+    powA(3) = 0
 
     ! Normalization of the primitives
     if (primitives_normalized) then
@@ -57,6 +57,10 @@ END_PROVIDER
       enddo
     endif
 
+    powA(1) = ao_power(i,1)
+    powA(2) = ao_power(i,2)
+    powA(3) = ao_power(i,3)
+
     ! Normalization of the contracted basis functions
     if (ao_normalized) then
       norm = 0.d0

src/basis/EZFIO.cfg

@@ -13,6 +13,12 @@ type: integer
 doc: Number of shells
 interface: ezfio, provider
 
+[nucleus_shell_num]
+type: integer
+doc: Number of shells per nucleus
+size: (nuclei.nucl_num)
+interface: ezfio, provider
+
 [shell_normalization_factor]
 type: double precision
 doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
@@ -37,10 +43,10 @@ doc: Max number of primitives in a shell
 size: (basis.shell_num)
 interface: ezfio, provider
 
-[shell_nucl]
+[basis_nucleus_index]
 type: integer
 doc: Index of the nucleus on which the shell is centered
-size: (basis.shell_num)
+size: (nuclei.nucl_num)
 interface: ezfio, provider
 
 [prim_normalization_factor]