occ::qm::HartreeFock Member List

This is the complete list of members for occ::qm::HartreeFock, including all inherited members.

active_electrons() const	occ::qm::SCFMethodBase	inline
aobasis() const	occ::qm::HartreeFock	inline
atoms() const	occ::qm::SCFMethodBase	inline
center_of_mass() const	occ::qm::SCFMethodBase
compute_effective_core_potential_matrix() const	occ::qm::HartreeFock
compute_electronic_multipoles(const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const	occ::qm::HartreeFock	inline
compute_fock(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_fock_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_fock_mixed_basis(const MolecularOrbitals &mo_minbs, const qm::AOBasis &bs, bool is_shell_diagonal)	occ::qm::HartreeFock
compute_J(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_J_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_J_list(const std::vector< MolecularOrbitals > &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_JK(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_JK_gradient(const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_JK_list(const std::vector< MolecularOrbitals > &mo, const Mat &Schwarz=Mat()) const	occ::qm::HartreeFock
compute_kinetic_gradient() const	occ::qm::HartreeFock
compute_kinetic_matrix() const	occ::qm::HartreeFock
compute_multipoles(const MolecularOrbitals &mo, const Vec3 &o={0.0, 0.0, 0.0}) const	occ::qm::HartreeFock	inline
compute_nuclear_attraction_gradient() const	occ::qm::HartreeFock
compute_nuclear_attraction_matrix() const	occ::qm::HartreeFock
compute_nuclear_multipoles(const Vec3 &o={0.0, 0.0, 0.0}) const	occ::qm::HartreeFock	inline
compute_overlap_gradient() const	occ::qm::HartreeFock
compute_overlap_matrix() const	occ::qm::HartreeFock
compute_overlap_matrix_for_basis(const occ::qm::AOBasis &basis) const	occ::qm::HartreeFock
compute_point_charge_interaction_matrix(const PointChargeList &point_charges, double alpha=1e16) const	occ::qm::HartreeFock
compute_rinv_gradient_for_atom(size_t atom_index) const	occ::qm::HartreeFock
compute_schwarz_ints() const	occ::qm::HartreeFock
compute_wolf_interaction_matrix(const PointChargeList &point_charges, const std::vector< double > &partial_charges, double alpha, double rc) const	occ::qm::HartreeFock
electronic_electric_field_contribution(const MolecularOrbitals &mo, const Mat3N &) const	occ::qm::HartreeFock
electronic_electric_potential_contribution(const MolecularOrbitals &mo, const Mat3N &) const	occ::qm::HartreeFock
frozen_electrons() const	occ::qm::SCFMethodBase	inline
HartreeFock(const AOBasis &basis)	occ::qm::HartreeFock
have_effective_core_potentials() const	occ::qm::HartreeFock	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
nbf() const	occ::qm::HartreeFock	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 &) const	occ::qm::HartreeFock
nuclear_repulsion_energy() const	occ::qm::SCFMethodBase
nuclear_repulsion_gradient() const	occ::qm::SCFMethodBase
range_separated_omega() const	occ::qm::HartreeFock	inline
SCFMethodBase(const std::vector< core::Atom > &)	occ::qm::SCFMethodBase
set_density_fitting_basis(const std::string &)	occ::qm::HartreeFock
set_frozen_electrons(const std::vector< int > &)	occ::qm::SCFMethodBase
set_precision(double precision)	occ::qm::HartreeFock	inline
set_range_separated_omega(double omega)	occ::qm::HartreeFock	inline
set_system_charge(int charge)	occ::qm::SCFMethodBase
supports_incremental_fock_build() const	occ::qm::HartreeFock	inline
system_charge() const	occ::qm::SCFMethodBase	inline
total_electrons() const	occ::qm::SCFMethodBase	inline
update_core_hamiltonian(const MolecularOrbitals &mo, Mat &H)	occ::qm::HartreeFock	inline
update_electron_count()	occ::qm::SCFMethodBase	inlineprotected
update_scf_energy(occ::core::EnergyComponents &energy, bool incremental) const	occ::qm::HartreeFock	inline
usual_scf_energy() const	occ::qm::HartreeFock	inline
wolf_point_charge_interaction_energy(const PointChargeList &, const std::vector< double > &partial_charges, double alpha, double rc) const	occ::qm::HartreeFock