diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index fd58f1c4f3..d5690ea60a 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -2298,7 +2298,7 @@ void SNAKokkos::compute_s_dsfac(const real constexpr real_type zero = static_cast(0.0); constexpr real_type onehalf = static_cast(0.5); - if (switch_flag == 0) { sfac_outer = zero; dsfac_outer = zero; } + if (switch_flag == 0) { sfac_outer = one; dsfac_outer = zero; } else if (switch_flag == 1) { if (r <= rmin0) { sfac_outer = one; dsfac_outer = zero; } else if (r > rcut) { sfac = zero; dsfac = zero; return; }