print statements for debugging

m-a-d-n-e-s-s · Oct 26, 2023 · 7578d7c · 7578d7c
1 parent 4b93748
commit 7578d7c
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Showing 3 changed files with 15 additions and 3 deletions.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -259,15 +259,22 @@ auto FrequencyResponse::update_response(World &world, X_space &chi, XCOperator<d
     X_space theta_X = compute_theta_X(world, x, rho_old, xc, r_params.calc_type());
     X_space new_chi = bsh_update_response(world, theta_X, bsh_x_ops, bsh_y_ops, projector, x_shifts);
 
+    auto chi_norm=new_chi.norm2s();
+    if (world.rank()==0) {
+        print("new_chi_norm after bsh update: ",chi_norm);
+    }
 
     inner_to_json(world, "x_new", response_context.inner(new_chi, new_chi), iter_function_data);
 
     auto [new_res, bsh_norms] = 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);
-    X_space kain_chi;
     if (iteration >= 0) {// & (iteration % 3 == 0)) {
         new_chi = kain_x_space_update(world, chi, new_res, kain_x_space);
     }
+    chi_norm=new_chi.norm2s();
+    if (world.rank()==0) {
+        print("new_chi_norm after kain update: ",chi_norm);
+    }
 
     inner_to_json(world, "x_update", response_context.inner(new_chi, new_chi), iter_function_data);
 

diff --git a/src/apps/molresponse/ResponseBase.cpp b/src/apps/molresponse/ResponseBase.cpp
@@ -1178,7 +1178,6 @@ auto ResponseBase::kain_x_space_update(World &world, const X_space &chi, const X
     size_t m = chi.num_states();
     size_t n = chi.num_orbitals();
     X_space kain_update = chi.copy();
-    kain_update.set_active(chi.active);
     response_matrix update(m);
 
     // compute the norm of the residuals
@@ -1205,6 +1204,12 @@ auto ResponseBase::kain_x_space_update(World &world, const X_space &chi, const X
             truncate(world, kain_update.x[i]);
         }
     }
+
+    // print the norms of chi and chi + update
+
+
+
+
     if (r_params.print_level() >= 1) { molresponse::end_timer(world, "kain_x_update", "kain_x_update", iter_timing); }
     return kain_update;
 }

diff --git a/src/apps/molresponse/response_functions.h b/src/apps/molresponse/response_functions.h
@@ -321,7 +321,7 @@ namespace madness {
         // Mimicing standard madness calls with these 3
         void zero() {
             auto &world = x[0][0].world();
-            for (int i = 0; i < num_states; i++) { x[i] = zero_functions<double, 3>(world, num_orbitals, false); }
+            for (auto&i:active) { x[i] = zero_functions<double, 3>(world, num_orbitals, false); }
         }
 
         void compress_rf() {