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SIRIUS 7.5.0
Electronic structure library and applications
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This is the complete list of members for sirius::Atom_type, including all inherited members.
| add_ae_paw_wf(std::vector< double > f__) | sirius::Atom_type | inline |
| add_atom_id(int atom_id__) | sirius::Atom_type | inline |
| add_aw_descriptor(int n, int l, double enu, int dme, int auto_enu) | sirius::Atom_type | inline |
| add_beta_radial_function(angular_momentum am__, std::vector< double > beta__) | sirius::Atom_type | inline |
| add_hubbard_orbital(int n__, int l__, double occ__, double U, double J, const double *hub_coef__, double alpha__, double beta__, double J0__, std::vector< double > initial_occupancy__, const bool use_for_calculations__) | sirius::Atom_type | |
| add_lo_descriptor(int ilo, int n, int l, double enu, int dme, int auto_enu) | sirius::Atom_type | inline |
| add_lo_descriptor(local_orbital_descriptor const &lod__) | sirius::Atom_type | inline |
| add_ps_atomic_wf(int n__, angular_momentum am__, std::vector< double > f__, double occ__=0.0) | sirius::Atom_type | inline |
| add_ps_paw_wf(std::vector< double > f__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| add_q_radial_function(int idxrf1__, int idxrf2__, int l__, std::vector< double > qrf__) | sirius::Atom_type | inline |
| ae_paw_wf(int i__) const | sirius::Atom_type | inline |
| ae_paw_wfs_ | sirius::Atom_type | private |
| ae_paw_wfs_array() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ae_paw_wfs_array_ | sirius::Atom_type | private |
| atom_id(int idx) const | sirius::Atom_type | inline |
| atom_id_ | sirius::Atom_type | private |
| Atom_type(Atom_type const &src)=delete (defined in sirius::Atom_type) | sirius::Atom_type | private |
| Atom_type(Simulation_parameters const ¶meters__, std::string symbol__, std::string name__, int zn__, double mass__, std::vector< atomic_level_descriptor > const &levels__) | sirius::Atom_type | inline |
| Atom_type(Simulation_parameters const ¶meters__, int id__, std::string label__, std::string file_name__) | sirius::Atom_type | inline |
| Atom_type(Atom_type &&src)=default | sirius::Atom_type | |
| atomic_level(int idx) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| atomic_levels_ | sirius::Atom_type | private |
| augment() const | sirius::Atom_type | inline |
| augment_ | sirius::Atom_type | private |
| aw_default_l_ | sirius::Atom_type | private |
| aw_descriptor(int l) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| aw_descriptors_ | sirius::Atom_type | private |
| aw_order(int l__) const | sirius::Atom_type | inline |
| aw_specific_l_ | sirius::Atom_type | private |
| beta_radial_function(rf_index idxrf__) const | sirius::Atom_type | inline |
| beta_radial_functions_ | sirius::Atom_type | private |
| compare_index_beta_functions(const int xi, const int xj) const | sirius::Atom_type | inline |
| d_mtrx_ion(sddk::matrix< double > const &d_mtrx_ion__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| d_mtrx_ion() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| d_mtrx_ion_ | sirius::Atom_type | private |
| f_coefficients(int xi1, int xi2, int s1, int s2) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| f_coefficients_ | sirius::Atom_type | private |
| file_name() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| file_name_ | sirius::Atom_type | private |
| free_atom_density(const int idx) const | sirius::Atom_type | inline |
| free_atom_density(double x) const | sirius::Atom_type | inline |
| free_atom_density(std::vector< double > rho__) | sirius::Atom_type | inline |
| free_atom_density_ | sirius::Atom_type | protected |
| free_atom_density_spline_ | sirius::Atom_type | protected |
| free_atom_radial_grid() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| free_atom_radial_grid(int ir) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| free_atom_radial_grid_ | sirius::Atom_type | protected |
| gaunt_coefs() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| gaunt_coefs_ | sirius::Atom_type | private |
| generate_f_coefficients() | sirius::Atom_type | private |
| hubbard_correction() const | sirius::Atom_type | inline |
| hubbard_correction(bool ldapu__) | sirius::Atom_type | inline |
| hubbard_correction_ | sirius::Atom_type | private |
| hubbard_radial_function(int i) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| id() const | sirius::Atom_type | inline |
| id_ | sirius::Atom_type | private |
| idx_radial_integrals() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| idx_radial_integrals_ (defined in sirius::Atom_type) | sirius::Atom_type | private |
| indexb() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexb(int i) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexb_ | sirius::Atom_type | private |
| indexb_by_l_m_order(int l, int m, int order) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexb_by_lm_order(int lm, int order) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexb_hub() const | sirius::Atom_type | inline |
| indexb_hub_ | sirius::Atom_type | private |
| indexb_wfs() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexb_wfs_ | sirius::Atom_type | private |
| indexr() const | sirius::Atom_type | inline |
| indexr(int i) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexr_ | sirius::Atom_type | private |
| indexr_by_idxlo(int idxlo) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexr_by_l_order(int l, int order) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexr_hub() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexr_hub_ | sirius::Atom_type | private |
| indexr_wfs() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| indexr_wfs_ | sirius::Atom_type | private |
| init() | sirius::Atom_type | |
| init_aw_descriptors() | sirius::Atom_type | inlineprivate |
| init_free_atom_density(bool smooth) | sirius::Atom_type | |
| initialized() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| initialized_ | sirius::Atom_type | private |
| is_paw() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| is_paw(bool is_paw__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| is_paw_ | sirius::Atom_type | private |
| label() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| label_ | sirius::Atom_type | private |
| lmax_apw() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| lmax_apw_ | sirius::Atom_type | private |
| lmax_beta() const | sirius::Atom_type | inline |
| lmax_lo() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| lmax_ps_atomic_wf() const | sirius::Atom_type | inline |
| lmmax_apw() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| lo_descriptor(int idx) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| lo_descriptor_hub() const | sirius::Atom_type | inline |
| lo_descriptor_hub(int idx__) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| lo_descriptors_ | sirius::Atom_type | private |
| lo_descriptors_hub_ | sirius::Atom_type | private |
| local_potential(std::vector< double > vloc__) | sirius::Atom_type | inline |
| local_potential() const | sirius::Atom_type | inline |
| local_potential_ | sirius::Atom_type | private |
| mass() const | sirius::Atom_type | inline |
| mass_ | sirius::Atom_type | private |
| max_aw_order() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| max_aw_order_ | sirius::Atom_type | private |
| mt_aw_basis_size() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| mt_basis_size() const | sirius::Atom_type | inline |
| mt_lo_basis_size() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| mt_radial_basis_size() const | sirius::Atom_type | inline |
| mt_radius() const | sirius::Atom_type | inline |
| name() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| name_ | sirius::Atom_type | private |
| num_ae_paw_wf() const | sirius::Atom_type | inline |
| num_atomic_levels() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| num_atoms() const | sirius::Atom_type | inline |
| num_aw_descriptors() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| num_beta_radial_functions() const | sirius::Atom_type | inline |
| num_core_electrons() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| num_core_electrons_ | sirius::Atom_type | private |
| num_lo_descriptors() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| num_mt_points() const | sirius::Atom_type | inline |
| num_ps_paw_wf() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| num_valence_electrons() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| num_valence_electrons_ | sirius::Atom_type | private |
| operator=(Atom_type const &src)=delete (defined in sirius::Atom_type) | sirius::Atom_type | private |
| p_mtrx_ | sirius::Atom_type | private |
| parameters() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| parameters_ | sirius::Atom_type | private |
| paw_ae_core_charge_density() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| paw_ae_core_charge_density(std::vector< double > inp__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| paw_ae_core_charge_density_ | sirius::Atom_type | private |
| paw_core_energy() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| paw_core_energy(double paw_core_energy__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| paw_core_energy_ | sirius::Atom_type | private |
| paw_wf_occ() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| paw_wf_occ(std::vector< double > inp__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| paw_wf_occ_ | sirius::Atom_type | private |
| print_info(std::ostream &out__) const | sirius::Atom_type | |
| ps_atomic_wf(int idx__) const | sirius::Atom_type | inline |
| ps_atomic_wfs_ | sirius::Atom_type | private |
| ps_core_charge_density(std::vector< double > ps_core__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ps_core_charge_density() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ps_core_charge_density_ | sirius::Atom_type | private |
| ps_paw_wf(int i__) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ps_paw_wfs_ | sirius::Atom_type | private |
| ps_paw_wfs_array() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ps_paw_wfs_array_ | sirius::Atom_type | private |
| ps_total_charge_density(std::vector< double > ps_dens__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ps_total_charge_density() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| ps_total_charge_density_ | sirius::Atom_type | private |
| q_radial_function(int idxrf1__, int idxrf2__, int l__) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| q_radial_functions_l_ | sirius::Atom_type | private |
| radial_grid() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| radial_grid(int ir) const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| radial_grid_ | sirius::Atom_type | protected |
| read_hubbard_input() | sirius::Atom_type | private |
| read_input(std::string const &str__) | sirius::Atom_type | inlineprivate |
| read_input_aw(nlohmann::json const &parser) (defined in sirius::Atom_type) | sirius::Atom_type | inlineprivate |
| read_input_core(nlohmann::json const &parser) (defined in sirius::Atom_type) | sirius::Atom_type | inlineprivate |
| read_input_lo(nlohmann::json const &parser) (defined in sirius::Atom_type) | sirius::Atom_type | inlineprivate |
| read_pseudo_paw(nlohmann::json const &parser) (defined in sirius::Atom_type) | sirius::Atom_type | inlineprivate |
| read_pseudo_uspp(nlohmann::json const &parser) (defined in sirius::Atom_type) | sirius::Atom_type | inlineprivate |
| rf_coef() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| rf_coef_ (defined in sirius::Atom_type) | sirius::Atom_type | mutableprivate |
| set_configuration(int n, int l, int k, double occupancy, bool core) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| set_free_atom_radial_grid(int num_points__, double const *points__) | sirius::Atom_type | inline |
| set_free_atom_radial_grid(Radial_grid< double > &&rgrid__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| set_mass(double mass__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| set_radial_grid(radial_grid_t grid_type__, int num_points__, double rmin__, double rmax__, double p__) | sirius::Atom_type | inline |
| set_radial_grid(int num_points__, double const *points__) | sirius::Atom_type | inline |
| set_symbol(const std::string symbol__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| set_zn(int zn__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| spin_orbit_coupling() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| spin_orbit_coupling(bool so__) (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| spin_orbit_coupling_ | sirius::Atom_type | private |
| symbol() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| symbol_ | sirius::Atom_type | private |
| vrf_coef() const (defined in sirius::Atom_type) | sirius::Atom_type | inline |
| vrf_coef_ (defined in sirius::Atom_type) | sirius::Atom_type | mutableprivate |
| zn() const | sirius::Atom_type | inline |
| zn(int zn__) | sirius::Atom_type | inline |
| zn_ | sirius::Atom_type | private |
1.9.3