truncate before integrating

src/apps/molresponse/FrequencyResponse.cpp

@@ -615,10 +615,16 @@ std::pair<Tensor<double>, std::vector<std::string>> QuadraticResponse::compute_b
  auto two = dot(world, BC_left.y[bc], BC_right.y[bc] * dipole_vectors[a], false);
  auto three = dot(world, CB_left.x[bc], CB_right.x[bc] * dipole_vectors[a], false);
  auto four = dot(world, CB_left.y[bc], CB_right.y[bc] * dipole_vectors[a], false);
-
  auto five = dot(world, XA.x[a], VBC.x[bc], false);
  auto six = dot(world, XA.y[a], VBC.y[bc], false);
 
+ one.truncate(); 
+ two.truncate();
+ three.truncate();
+ four.truncate();
+ five.truncate();
+ six.truncate();
+
  world.gop.fence();
  beta[i] = one.trace() + two.trace() + three.trace() + four.trace() + five.trace() + six.trace();
  beta_indices[i] = xyz[a] + bc_directions[bc];
@@ -1000,6 +1006,12 @@ X_space QuadraticResponse::compute_second_order_perturbation_terms_v2(World &wor
  g_zeta_cb = -1.0 * oop_apply(g_zeta_cb, apply_projector, false);
  f_bxc = -1.0 * oop_apply(f_bxc, apply_projector, false);
  f_cxb = -1.0 * oop_apply(f_cxb, apply_projector, false);
+ g_zeta_bc.truncate();
+ g_zeta_cb.truncate();
+ f_bxc.truncate();
+ f_cxb.truncate();
+
+
  world.gop.fence();
  if (r_params.print_level() >= 1)
  {
@@ -1009,7 +1021,9 @@ X_space QuadraticResponse::compute_second_order_perturbation_terms_v2(World &wor
  auto [VBphi0, VCphi0] = dipole_perturbation(world, phi0, phi0);
  auto [FBC, FCB] = compute_first_order_fock_matrix_terms_v2(world, B, C, g1b, g1c, VBphi0, VCphi0, phi0);
 
- return g_zeta_bc + g_zeta_cb + f_bxc + f_cxb + FBC + FCB;
+ auto VBC = g_zeta_bc + g_zeta_cb + f_bxc + f_cxb + FBC + FCB;
+ VBC.truncate();
+ return VBC;
  // the next term we need to compute are the first order fock matrix terms
 }