Clean up printing

ahurta92 · Jul 1, 2024 · 48be2c2 · 48be2c2
1 parent 65d717d
commit 48be2c2
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Showing 2 changed files with 5 additions and 11 deletions.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -649,7 +649,11 @@ std::pair<Tensor<double>, std::vector<std::string>> QuadraticResponse::compute_b
 
         world.gop.fence();
         beta[i] = one.trace() + two.trace() + three.trace() + four.trace() + five.trace() + six.trace();
-        beta_indices[i] = bc_directions[bc] + xyz[a];
+        beta_indices[i] = xyz[a] + bc_directions[bc];
+        if (world.rank() == 0)
+        {
+            print("beta[", beta_indices[i], "] = ", beta[i]);
+        }
     }
     world.gop.fence();
 

diff --git a/src/apps/molresponse/maddft/response_manager.hpp b/src/apps/molresponse/maddft/response_manager.hpp
@@ -1135,19 +1135,12 @@ class ResponseCalcManager
                             {
                                 ::print("Restart file for omega_a = ", omega_a, " exists");
                             }
-
                             std::array<double, 3> omegas{omega_a, omega_b, omega_c};
-
-                            // remove .00000 from restartA.first
-
                             std::array<path, 3> restarts{restartA.first.replace_extension(""), restartB.first.replace_extension(""), restartC.first.replace_extension("")};
 
                             quad_calculation.set_x_data(world, omegas, restarts);
                             auto [beta, beta_directions] = quad_calculation.compute_beta_v2(world, omega_b, omega_c);
 
-                            // Make a table printing the beta value for each direction
-                            //[XXX,XYY,XZZ,YXX,YYY,YZZ,ZXX,ZYY,ZZZ,XYZ]
-
                             if (world.rank() == 0)
                             {
                                 ::print("Beta values for omega_a = ", omega_a, " omega_b = ", omega_b, " omega_c = ", omega_c);
@@ -1160,11 +1153,8 @@ class ResponseCalcManager
                                 }
                             }
 
-
                             nlohmann::ordered_json beta_entry;
-
                             append_to_beta_json({-1.0 * omega_a, omega_b, omega_c}, beta_directions, beta, beta_json);
-
                             std::ofstream outfile("beta.json");
                             if (outfile.is_open())
                             {