diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp index 4fa501ce851..ce2a0e5adfe 100644 --- a/src/apps/molresponse/FrequencyResponse.cpp +++ b/src/apps/molresponse/FrequencyResponse.cpp @@ -280,7 +280,7 @@ auto FrequencyResponse::update_response(World &world, X_space &chi, XCOperator= 0) {// & (iteration % 3 == 0)) { + if (iteration >= 0 && iteration < r_params.maxsub() + 2) {// & (iteration % 3 == 0)) { new_chi = kain_x_space_update(world, chi, new_res, kain_x_space); } inner_to_json(world, "x_update", response_context.inner(new_chi, new_chi), iter_function_data);