| A_ | votca::xtp::PMLocalization | private |
| aobasis_ | votca::xtp::PMLocalization | private |
| B_ | votca::xtp::PMLocalization | private |
| calculate_lmo_energies(const Orbitals &orbitals) | votca::xtp::PMLocalization | private |
| check_orthonormality() | votca::xtp::PMLocalization | private |
| companion_matrix(const Eigen::VectorXcd &coeff) const | votca::xtp::PMLocalization | private |
| computePML(Orbitals &orbitals) | votca::xtp::PMLocalization | |
| computePML_JS(Orbitals &orbitals) | votca::xtp::PMLocalization | |
| computePML_UT(Orbitals &orbitals) | votca::xtp::PMLocalization | |
| convergence_limit_ | votca::xtp::PMLocalization | private |
| cost(const Eigen::MatrixXd &W, const std::vector< Eigen::MatrixXd > &Sat_all, const Index nat) const | votca::xtp::PMLocalization | private |
| cost_derivative(const Eigen::MatrixXd &W, const std::vector< Eigen::MatrixXd > &Sat_all, const Index nat) const | votca::xtp::PMLocalization | private |
| find_complex_roots(const Eigen::VectorXcd &coeff) const | votca::xtp::PMLocalization | private |
| find_smallest_step(const Eigen::VectorXd &coeff) const | votca::xtp::PMLocalization | private |
| fit_polynomial(const Eigen::VectorXd &x, const Eigen::VectorXd &y) const | votca::xtp::PMLocalization | private |
| G_ | votca::xtp::PMLocalization | private |
| G_old_ | votca::xtp::PMLocalization | private |
| G_threshold_ | votca::xtp::PMLocalization | private |
| H_ | votca::xtp::PMLocalization | private |
| H_old_ | votca::xtp::PMLocalization | private |
| initial_penalty() | votca::xtp::PMLocalization | private |
| inner_prod(const Eigen::MatrixXd &A, const Eigen::MatrixXd &B) const | votca::xtp::PMLocalization | inlineprivate |
| J_ | votca::xtp::PMLocalization | private |
| J_old_ | votca::xtp::PMLocalization | private |
| J_threshold_ | votca::xtp::PMLocalization | private |
| localized_orbitals_ | votca::xtp::PMLocalization | private |
| log_ | votca::xtp::PMLocalization | private |
| method_ | votca::xtp::PMLocalization | private |
| MullikenPop_orb_per_atom_ | votca::xtp::PMLocalization | private |
| n_occs_ | votca::xtp::PMLocalization | private |
| nrOfIterations_ | votca::xtp::PMLocalization | private |
| numfuncpatom_ | votca::xtp::PMLocalization | private |
| offdiag_penalty_elements(const Eigen::MatrixXd &s_overlap, Index s, Index t) | votca::xtp::PMLocalization | private |
| overlap_ | votca::xtp::PMLocalization | private |
| PM_penalty_ | votca::xtp::PMLocalization | private |
| PMLocalization(Logger &log, const tools::Property &options) | votca::xtp::PMLocalization | inline |
| pop_per_atom(const Eigen::VectorXd &orbital) | votca::xtp::PMLocalization | private |
| rotate_W(const double step, const Eigen::MatrixXd &W, const Eigen::VectorXcd &eval, const Eigen::MatrixXcd &evec) const | votca::xtp::PMLocalization | private |
| rotateorbitals(const Eigen::MatrixX2d &maxorbs, Index s, Index t) | votca::xtp::PMLocalization | private |
| setup_pop_matrices(const Eigen::MatrixXd &occ_orbitals) | votca::xtp::PMLocalization | private |
| sort_lmos(const Eigen::VectorXd &energies) | votca::xtp::PMLocalization | private |
| update_penalty(Index s, Index t) | votca::xtp::PMLocalization | private |
| W_ | votca::xtp::PMLocalization | private |
| W_old_ | votca::xtp::PMLocalization | private |
