Taking active residuals only shouldn't affect the calculation

ahurta92 · Jul 1, 2024 · f7c75dc · f7c75dc
1 parent 0cec8a1
commit f7c75dc
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Showing 2 changed files with 1 addition and 3 deletions.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -198,7 +198,6 @@ 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);
         }

diff --git a/src/apps/molresponse/ResponseBase.cpp b/src/apps/molresponse/ResponseBase.cpp
@@ -1155,8 +1155,7 @@ auto ResponseBase::update_residual(World &world, const X_space &chi, const X_spa
     bool compute_y = r_params.omega() != 0.0;
     //	compute residual
     Tensor<double> residual_norms = copy(old_residuals);
-    X_space res = xres_old.copy();
-    res.set_active(chi.active);
+    X_space res(world, m, n);
     if (compute_y) {
         res = chi - g_chi;
         auto rx = to_response_matrix(res);