make sure i record the residuals

m-a-d-n-e-s-s · Oct 25, 2023 · 5668a21 · 5668a21
1 parent 392a605
commit 5668a21
Showing 1 changed file with 1 addition and 0 deletions.
diff --git 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);