From 2dcdb6f00ad1a7aec513617a00e58bdd1f2ecd79 Mon Sep 17 00:00:00 2001
From: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date: Wed, 25 Oct 2023 13:57:12 -0400
Subject: [PATCH] limit kain to run 2 more than maxsub.  Might reduce noise at
 the end of the calculation

---
 src/apps/molresponse/FrequencyResponse.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

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<d
 
     auto [new_res, bsh] = update_residual(world, chi, new_chi, r_params.calc_type(), old_residuals, xres_old);
     inner_to_json(world, "r_x", response_context.inner(new_res, new_res), iter_function_data);
-    if (iteration >= 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);