| active_electrons() const | occ::qm::SCFMethodBase | inline |
| additional_atomic_gradients(const MolecularOrbitals &mo) const | occ::dft::DFT | inline |
| aobasis() const | occ::dft::DFT | inline |
| atoms() const | occ::qm::SCFMethodBase | inline |
| center_of_mass() const | occ::qm::SCFMethodBase | |
| compute_effective_core_potential_matrix() const | occ::dft::DFT | inline |
| compute_electronic_multipoles(const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const | occ::dft::DFT | inline |
| compute_fock(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) | occ::dft::DFT | inline |
| compute_fock_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) | occ::dft::DFT | |
| compute_fock_mixed_basis(const MolecularOrbitals &mo_bs, const qm::AOBasis &bs, bool is_shell_diagonal) | occ::dft::DFT | inline |
| compute_J(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::dft::DFT | inline |
| compute_J_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::dft::DFT | inline |
| compute_JK(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) | occ::dft::DFT | inline |
| compute_JK_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) | occ::dft::DFT | |
| compute_K_dft(const MolecularOrbitals &mo, const Mat &Schwarz) | occ::dft::DFT | inline |
| compute_kinetic_gradient() const | occ::dft::DFT | inline |
| compute_kinetic_matrix() const | occ::dft::DFT | inline |
| compute_multipoles(const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const | occ::dft::DFT | inline |
| compute_nlc_gradient(const MolecularOrbitals &mo) const | occ::dft::DFT | inline |
| compute_nuclear_attraction_gradient() const | occ::dft::DFT | inline |
| compute_nuclear_attraction_matrix() const | occ::dft::DFT | inline |
| compute_nuclear_multipoles(const Vec3 &o={0.0, 0.0, 0.0}) const | occ::dft::DFT | inline |
| compute_overlap_gradient() const | occ::dft::DFT | inline |
| compute_overlap_matrix() const | occ::dft::DFT | inline |
| compute_overlap_matrix_for_basis(const occ::qm::AOBasis &bs) const | occ::dft::DFT | inline |
| compute_point_charge_interaction_matrix(const PointChargeList &point_charges) const | occ::dft::DFT | inline |
| compute_rinv_gradient_for_atom(size_t atom) const | occ::dft::DFT | inline |
| compute_schwarz_ints() const | occ::dft::DFT | inline |
| compute_vxc(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) | occ::dft::DFT | inline |
| compute_xc_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::dft::DFT | |
| density_derivative() const | occ::dft::DFT | |
| DFT(const std::string &, const qm::AOBasis &, const GridSettings &={}) | occ::dft::DFT | |
| electronic_electric_field_contribution(const MolecularOrbitals &mo, const Mat3N &pts) const | occ::dft::DFT | inline |
| electronic_electric_potential_contribution(const MolecularOrbitals &mo, const Mat3N &pts) const | occ::dft::DFT | inline |
| exact_exchange_factor() const | occ::dft::DFT | inline |
| exchange_correlation_energy() const | occ::dft::DFT | inline |
| exchange_energy_total() const | occ::dft::DFT | inline |
| frozen_electrons() const | occ::qm::SCFMethodBase | inline |
| functionals() const | occ::dft::DFT | inline |
| have_effective_core_potentials() const | occ::dft::DFT | inline |
| have_nonlocal_correlation() const | occ::dft::DFT | inline |
| hf() const | occ::dft::DFT | inline |
| integral_precision() const | occ::dft::DFT | inline |
| m_atoms | occ::qm::SCFMethodBase | protected |
| m_charge | occ::qm::SCFMethodBase | protected |
| m_frozen_electrons | occ::qm::SCFMethodBase | protected |
| m_num_electrons | occ::qm::SCFMethodBase | protected |
| m_num_frozen | occ::qm::SCFMethodBase | protected |
| method_string() const | occ::dft::DFT | inline |
| name() const | occ::dft::DFT | inline |
| nbf() const | occ::dft::DFT | inline |
| nuclear_electric_field_contribution(const Mat3N &) const | occ::qm::SCFMethodBase | |
| nuclear_electric_potential_contribution(const Mat3N &) const | occ::qm::SCFMethodBase | |
| nuclear_point_charge_interaction_energy(const PointChargeList &pc) const | occ::dft::DFT | inline |
| nuclear_repulsion_energy() const | occ::qm::SCFMethodBase | |
| nuclear_repulsion_gradient() const | occ::dft::DFT | inline |
| post_scf_nlc_correction(const MolecularOrbitals &mo) | occ::dft::DFT | inline |
| range_separated_parameters() const | occ::dft::DFT | |
| SCFMethodBase(const std::vector< core::Atom > &) | occ::qm::SCFMethodBase | |
| set_block_size(size_t blocksize) | occ::dft::DFT | inline |
| set_density_fitting_basis(const std::string &density_fitting_basis) | occ::dft::DFT | inline |
| set_density_fitting_policy(qm::IntegralEngineDF::Policy policy) | occ::dft::DFT | inline |
| set_frozen_electrons(const std::vector< int > &) | occ::qm::SCFMethodBase | |
| set_integration_grid(const GridSettings &={}) | occ::dft::DFT | |
| set_method(const std::string &method_string) | occ::dft::DFT | |
| set_nlc_grid(const qm::AOBasis &basis, const GridSettings &settings={110, 50, 50, 1e-7, false}) | occ::dft::DFT | |
| set_precision(double precision) | occ::dft::DFT | inline |
| set_system_charge(int charge) | occ::qm::SCFMethodBase | |
| supports_incremental_fock_build() const | occ::dft::DFT | inline |
| system_charge() const | occ::qm::SCFMethodBase | inline |
| total_electrons() const | occ::qm::SCFMethodBase | inline |
| update_core_hamiltonian(const MolecularOrbitals &mo, Mat &H) | occ::dft::DFT | inline |
| update_electron_count() | occ::qm::SCFMethodBase | inlineprotected |
| update_scf_energy(occ::core::EnergyComponents &energy, bool incremental) const | occ::dft::DFT | inline |
| usual_scf_energy() const | occ::dft::DFT | inline |
| with_new_basis(const qm::AOBasis &new_basis) const | occ::dft::DFT | |
1.9.8