make sure i record the residuals

ahurta92 · Jul 1, 2024 · fb0ff8c · fb0ff8c
1 parent fefa809
commit fb0ff8c
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -209,6 +209,7 @@ 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);