diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp index 0d5c1771f2d..4fa501ce851 100644 --- a/src/apps/molresponse/FrequencyResponse.cpp +++ b/src/apps/molresponse/FrequencyResponse.cpp @@ -208,6 +208,7 @@ void FrequencyResponse::iterate(World &world) { if (r_params.print_level() >= 1) { molresponse::start_timer(world); } x_residual = copy(new_res.residual_norms); + iter_function_data["x_residuals"] = x_residual; residuals = new_res.residual.copy(); if (r_params.print_level() >= 1) { molresponse::end_timer(world, "copy_response_data", "copy_response_data", iter_timing);