From e1c4b8e3d53745327f136a71326d4ba81c09bc90 Mon Sep 17 00:00:00 2001 From: Adrian Hurtado Date: Thu, 14 Dec 2023 14:10:47 -0500 Subject: [PATCH] Clean up unnecessary printing --- src/apps/molresponse/FrequencyResponse.cpp | 29 ---------------------- 1 file changed, 29 deletions(-) diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp index c93a4d5c815..59e3e7d2b1b 100644 --- a/src/apps/molresponse/FrequencyResponse.cpp +++ b/src/apps/molresponse/FrequencyResponse.cpp @@ -519,8 +519,6 @@ Tensor QuadraticResponse::compute_beta_unrelaxed(World &world, const X_s auto dipole_vectors = create_dipole(); truncate(world, dipole_vectors, true); - std::vector names_i = {"x", "y", "z"}; - std::vector names_j = {"xx", "xy", "xz", "yy", "yz", "zz"}; // for each vector in dipole vectors for (int i = 0; i < 3; i++) { for (int j = 0; j < 6; j++) { @@ -528,17 +526,9 @@ Tensor QuadraticResponse::compute_beta_unrelaxed(World &world, const X_s auto beta_BA_x = (dot(world, BA_left.x[j], BA_right.x[j]) * dipole_vectors[i]).trace(); auto beta_AB_y = (dot(world, AB_left.y[j], AB_right.y[j]) * dipole_vectors[i]).trace(); auto beta_BA_y = (dot(world, BA_left.y[j], BA_right.y[j]) * dipole_vectors[i]).trace(); - if (r_params.print_level() > 0) { - print(names_i[i], names_j[j], " beta_AB_x ", beta_AB_x, " beta_BA_x ", beta_BA_x, " beta_AB_y ", - beta_AB_y, " beta_BA_y ", beta_BA_y, "\n"); - } beta(i, j) = beta_AB_x + beta_AB_y + beta_BA_x + beta_BA_y; } } - if (world.rank() == 0) { - cout << "beta unrelaxed " << endl; - cout << beta << endl; - } return beta; } @@ -562,35 +552,16 @@ Tensor QuadraticResponse::compute_beta(World &world) { phi0.x[i] = copy(world, ground_orbitals); phi0.y[i] = copy(world, ground_orbitals); } - - auto [zeta_bc_x, zeta_bc_y, zeta_cb_x, zeta_cb_y] = compute_zeta_response_vectors(world, XB, XC); auto beta_unrelaxed = compute_beta_unrelaxed(world, zeta_bc_x, zeta_bc_y, zeta_cb_x, zeta_cb_y); - auto v_bc = compute_second_order_perturbation_terms(world, XB, XC, zeta_bc_x, zeta_bc_y, zeta_cb_x, zeta_cb_y, phi0); v_bc.truncate(); - auto beta_relaxed = inner(XA, v_bc); - - if (world.rank() == 0) { - cout << "beta unrelaxed " << endl; - cout << beta_unrelaxed << endl; - } - - if (world.rank() == 0) { - cout << "beta relaxed " << endl; - cout << beta_relaxed << endl; - } - auto beta = beta_relaxed + beta_unrelaxed; - if (world.rank() == 0) { - cout << "beta" << endl; - cout << beta << endl; - } return -2.0 * beta; }