From 3c2fbdaa34119bb3f2243181bcbd7875cfdf3044 Mon Sep 17 00:00:00 2001 From: Gabriel Gerez Date: Thu, 24 Nov 2022 15:47:56 +0100 Subject: [PATCH] fix rebase error --- src/scf_solver/ExcitedStatesSolver.cpp | 46 +++++++++++++------------- 1 file changed, 23 insertions(+), 23 deletions(-) diff --git a/src/scf_solver/ExcitedStatesSolver.cpp b/src/scf_solver/ExcitedStatesSolver.cpp index 65802ad9f..8bf38bc75 100644 --- a/src/scf_solver/ExcitedStatesSolver.cpp +++ b/src/scf_solver/ExcitedStatesSolver.cpp @@ -118,13 +118,13 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, std::vector< std::vector omega_n; std::vector domega_n; - auto one_omega_n = computeOmega(Phi_0, X_n, F_0, V_1); + auto one_omega_n = computeOmega(Phi_0, *(X_n_vec[0]), F_0, V_1_vec[0], F_mat_0); auto one_domega_n = omega_n; omega_n.push_back(one_omega_n); // trial energies for now - omega_n.push_back(one_omega_n+0.01); + omega_n.push_back(one_omega_n + 0.01); domega_n.push_back(one_omega_n); - domega_n.push_back(one_omega_n+0.01); + domega_n.push_back(one_omega_n + 0.01); // auto omega_n = computeOmega(Phi_0, X_n, F_0, V_1, F_mat_0); @@ -178,14 +178,14 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, std::vector< mrcpp::print::footer(2, t_arg, 2); if (plevel == 1) mrcpp::print::time(1, "Computing Helmholtz argument", t_arg); - // Apply Helmholtz operators - OrbitalVector X_np1 = H_x.apply(V_0, X_n, Psi); - Psi.clear(); - // Projecting (1 - rho_0)X - mrcpp::print::header(2, "Projecting occupied space"); - t_lap.start(); - orbital::orthogonalize(this->orth_prec, X_np1, Phi_0); - orbital::orthogonalize(this->orth_prec, X_np1); + // Apply Helmholtz operators + OrbitalVector X_np1 = H_x.apply(V_0, X_n, Psi); + Psi.clear(); + // Projecting (1 - rho_0)X + mrcpp::print::header(2, "Projecting occupied space"); + t_lap.start(); + orbital::orthogonalize(this->orth_prec, X_np1, Phi_0); + orbital::orthogonalize(this->orth_prec, X_np1); mrcpp::print::time(2, "Projecting (1 - rho_0)", t_lap); mrcpp::print::footer(2, t_lap, 2); @@ -197,21 +197,21 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, std::vector< if (update_omega) { domega_n[i] = updateOmega(X_n, X_np1); } errors_x = orbital::get_norms(dX_n); - // Compute KAIN update: - kain_x.accelerate(orb_prec, X_n, dX_n); + // Compute KAIN update: + kain_x.accelerate(orb_prec, X_n, dX_n); - if (use_harrison) { - auto V_0_x = V_0(X_n); - auto left_hand = orbital::add(1.0, V_0_x, 1.0, Psi); - X_np1 = orbital::add(1.0, X_n, 1.0, dX_n); - domega_n = -orbital::dot(left_hand, dX_n).sum().real() / orbital::dot(X_np1, X_np1).sum().real(); - } + if (use_harrison) { + auto V_0_x = V_0(X_n); + auto left_hand = orbital::add(1.0, V_0_x, 1.0, Psi); + X_np1 = orbital::add(1.0, X_n, 1.0, dX_n); + domega_n[i] = -orbital::dot(left_hand, dX_n).sum().real() / orbital::dot(X_np1, X_np1).sum().real(); + } - Psi.clear(); + Psi.clear(); - // Prepare for next iteration - X_n = orbital::add(1.0, X_n, 1.0, dX_n); - // orbital::orthogonalize(this->orth_prec, X_n); + // Prepare for next iteration + X_n = orbital::add(1.0, X_n, 1.0, dX_n); + // orbital::orthogonalize(this->orth_prec, X_n); // Setup perturbed Fock operator (including V_1) V_1.clear();