diff --git a/src/scf_solver/ExcitedStatesSolver.cpp b/src/scf_solver/ExcitedStatesSolver.cpp index 421e657ee..693ebb120 100644 --- a/src/scf_solver/ExcitedStatesSolver.cpp +++ b/src/scf_solver/ExcitedStatesSolver.cpp @@ -81,9 +81,9 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder RankZeroOperator V_0 = F_0.potential(); RankZeroOperator V_1 = F_1.potential(); - - bool use_harrison = false; // use harrison´s update scheme for the excitation energies - bool update_omega = false; // use Kottmann´s update scheme for the excitation energies + + bool use_harrison = false; // use harrison´s update scheme for the excitation energies + bool update_omega = false; // use Kottmann´s update scheme for the excitation energies double err_o = 1.0; double err_t = 1.0; @@ -157,11 +157,11 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder // Apply Helmholtz operators OrbitalVector X_np1 = H_x.apply(V_0, X_n, Psi); - + // 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); @@ -172,25 +172,20 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder // orbital::orthogonalize(this->orth_prec, X_np1); // X_n orbitals should be orthogonal wrt. each other // before next iteration, maybe do this before kain acceleration // Compute update and errors - - if (update_omega) { - domega_n = updateOmega(X_n, X_np1); - } + + if (update_omega) { domega_n = updateOmega(X_n, X_np1); } OrbitalVector dX_n = orbital::add(1.0, X_np1, -1.0, X_n); errors_x = orbital::get_norms(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(); + domega_n = -orbital::dot(left_hand, dX_n).sum().real() / orbital::dot(X_np1, X_np1).sum().real(); } Psi.clear(); @@ -200,7 +195,7 @@ json ExcitedStatesSolver::optimize(Molecule &mol, FockBuilder &F_0, FockBuilder // orbital::orthogonalize(this->orth_prec, X_n); // Setup perturbed Fock operator (including V_1) - V_1.setup(orb_prec); + V_1.setup(orb_prec); // Compute omega mrcpp::print::header(2, "Computing frequency update");