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Clean up unnecessary printing
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ahurta92 committed Dec 14, 2023
1 parent 79fa29f commit 632ba06
Showing 1 changed file with 0 additions and 29 deletions.
29 changes: 0 additions & 29 deletions src/apps/molresponse/FrequencyResponse.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -518,26 +518,16 @@ Tensor<double> QuadraticResponse::compute_beta_unrelaxed(World &world, const X_s

auto dipole_vectors = create_dipole();
truncate(world, dipole_vectors, true);
std::vector<std::string> names_i = {"x", "y", "z"};
std::vector<std::string> 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++) {
auto beta_AB_x = (dot(world, AB_left.x[j], AB_right.x[j]) * dipole_vectors[i]).trace();
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;
}
Expand All @@ -561,35 +551,16 @@ Tensor<double> 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;
}
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