diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index bf3018b3..e4ead21b 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -607,9 +607,9 @@ let run ?o b au c d m p cart xyz_file = 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_shell_prim_coef (Ezfio.ezfio_array_of_list + Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| prim_num |] ~data:coef) ; - Ezfio.set_basis_shell_prim_expo (Ezfio.ezfio_array_of_list + Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| prim_num |] ~data:expo) ; diff --git a/src/basis/basis.irp.f b/src/basis/basis.irp.f index a247a90e..6a406e28 100644 --- a/src/basis/basis.irp.f +++ b/src/basis/basis.irp.f @@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ] do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1 call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), & powA,powA,overlap_x,overlap_y,overlap_z,c,nz) - norm = norm+c*prim_coef(j)*prim_coef(k) + norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k) enddo enddo shell_normalization_factor(i) = 1.d0/dsqrt(norm)