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q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator Member List

This is the complete list of members for q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator, including all inherited members.

accumulate_hubbard_occupation_and_potential()q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
accumulate_projector_overlaps()q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
add_augmentation_to_charge_density()q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
allocate_electronic_states()q3::PlanewaveKohnShamSCFIteratorinlineprotected
atomic_starting_magnetization_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
band_path_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
band_path_points_per_segment_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
build_kpoint_plane_wave_data()q3::PlanewaveKohnShamSCFIteratorinlineprotected
cached_augmented_density_g_q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorprotected
cached_hubbard_projectors_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
cached_kleinman_bylander_projectors_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
cached_local_ionic_potential_real_q3::PlanewaveKohnShamSCFIteratorprotected
cached_symmetry_operations() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
cached_symmetry_operations_q3::PlanewavePseudopotentialKohnShamSCFIteratormutableprotected
calculation_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
charge_density_accumulator_q3::PlanewaveKohnShamSCFIteratorprotected
charge_density_energy_cutoff_q3::PlanewaveKohnShamSCFIteratorprotected
charge_density_for_spin(int spin_index) constq3::KohnShamSCFIteratorinline
charge_density_g() constq3::KohnShamSCFIteratorinline
charge_density_g_q3::KohnShamSCFIteratorprotected
charge_density_real() constq3::KohnShamSCFIteratorinline
charge_density_real_q3::KohnShamSCFIteratorprotected
charge_density_real_smooth_q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorprotected
compute_delta_escf_correction() const overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
compute_density_residual(const std::vector< std::vector< Real > > &input_density_for_mixing) const overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
compute_double_counting_correction() const overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
compute_effective_potential_from_density() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
compute_energy_components() overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
compute_local_residual_between(const std::vector< std::vector< Real > > &density_in, const std::vector< std::vector< Real > > &density_out) constq3::PlanewaveKohnShamSCFIteratorinlineprotected
compute_number_of_electrons() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
compute_residual_between(const std::vector< std::vector< Real > > &density_in, const std::vector< std::vector< Real > > &density_out) constq3::PlanewaveKohnShamSCFIteratorinlineprotected
config() constq3::KohnShamSCFIteratorinlineprotected
config_q3::KohnShamSCFIterator
construct_density_from_states() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
convergence_output_density_q3::PlanewaveKohnShamSCFIteratorprotected
convergence_output_density_smooth_q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorprotected
convergence_threshold_q3::SCFIteratorprotected
core_charge_density_g() const overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
create_norm_conserving_quantum_system_snapshot()q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
crystal_structure() constq3::KohnShamSCFIteratorinline
crystal_structure_q3::SCFIteratorprotected
density_residual_q3::KohnShamSCFIteratorprotected
density_symmetrizer_q3::PlanewaveKohnShamSCFIteratorprotected
diagonalization_method_q3::PlanewaveKohnShamSCFIteratorprotected
diagonalization_threshold() constq3::KohnShamSCFIteratorinlineprotected
diagonalizer_q3::PlanewaveKohnShamSCFIteratorprotected
diagonalizer_tolerance_q3::KohnShamSCFIteratorprotected
effective_charge_density_energy_cutoff() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
effective_potential_calculator()q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
effective_species_magnetizations() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
eigenvalue(int kpoint_index, int band_index) constq3::PlanewaveKohnShamSCFIteratorinline
eigenvalues() constq3::PlanewaveKohnShamSCFIteratorinline
energies() const overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
energies_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
energies_mutable() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
energy_calculator_q3::PlanewaveKohnShamSCFIteratorprotected
exchange_correlation() constq3::KohnShamSCFIteratorinline
exchange_correlation_q3::KohnShamSCFIteratorprotected
exchange_correlation_functional_q3::KohnShamSCFIterator
exchange_correlation_potential_g() constq3::KohnShamSCFIteratorinline
exchange_correlation_potential_g_q3::KohnShamSCFIteratorprotected
execution_policy() constq3::PlanewaveKohnShamSCFIteratorinline
execution_policy_q3::PlanewaveKohnShamSCFIteratorprotected
fermi_energy_calculator_q3::PlanewaveKohnShamSCFIteratorprotected
finalize() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
first_iteration_rediag_done_q3::KohnShamSCFIteratorprotected
fix_edge_kpoints_with_backward_propagation(int number_of_kpoints, int number_of_kpoint_states)q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
g_vector_indices() constq3::PlanewaveKohnShamSCFIteratorinline
g_vector_indices(int kpoint_index) constq3::PlanewaveKohnShamSCFIteratorinline
global_eigenvalues() constq3::PlanewaveKohnShamSCFIteratorinline
hartree_metric_prefactor() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
has_preloaded_charge_density_q3::KohnShamSCFIteratorprotected
has_preloaded_effective_potential_q3::KohnShamSCFIteratorprotected
hubbard_d_matrix_per_spin_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
hubbard_manifolds_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
hubbard_occupation_mixer_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
hubbard_occupation_residual_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
hubbard_occupation_traces() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinline
hubbard_occupation_traces_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
hubbard_potential_energy() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
hubbard_potential_energy_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
hubbard_seed_iterations_remaining_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
initialize() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
initialize_charge_density() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
initialize_charge_density_from_atomic_superposition()q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
initialize_representation() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
initialize_single_particle_states() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
initiate_mixer() overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
input_density_for_mixing() const overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
is_at_band_path_segment_boundary(int kpoint_index) constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
is_converged() constq3::SCFIteratorinline
is_converged_q3::SCFIteratorprotected
is_iteration_converged() const overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
iterate()q3::SCFIteratorinlineprotectedvirtual
iteration() constq3::SCFIteratorinline
iteration_q3::SCFIteratorprotected
kinetic_energy_squared() constq3::PlanewaveKohnShamSCFIteratorinline
KohnShamSCFIterator(KohnShamSCFIteratorConfig config)q3::KohnShamSCFIteratorinlineexplicit
kpoint_grid() constq3::PlanewaveKohnShamSCFIteratorinline
kpoint_grid_q3::PlanewaveKohnShamSCFIteratorprotected
load_charge_density(std::vector< std::vector< Real > > charge_density)q3::KohnShamSCFIteratorinline
load_effective_potential(std::vector< std::vector< Real > > effective_potential)q3::KohnShamSCFIteratorinline
load_one_center_occupations(const std::vector< Matrix< Real > > &occupations_by_spin)q3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
load_quantum_system(const PlanewaveKohnShamQuantumSystem &system)q3::PlanewaveKohnShamSCFIteratorinline
loaded_charge_density_fits_grid() constq3::PlanewaveKohnShamSCFIteratorinline
local_ionic_potential_g() const overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
log_iteration_energy(Real delta_energy)q3::KohnShamSCFIteratorinlineprotected
log_pseudopotential_summary(int number_of_atomic_wavefunctions) constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
log_representation_summary() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
magnetization() constq3::PlanewaveKohnShamSCFIteratorinline
magnetization_q3::PlanewaveKohnShamSCFIteratorprotected
magnetization_metric_weight() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
maximum_iterations_q3::SCFIteratorprotected
methfessel_paxton_order_q3::KohnShamSCFIterator
mix_density(const std::vector< std::vector< Real > > &input_density_for_mixing) overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
mixer_q3::KohnShamSCFIteratorprotected
mixing_beta_q3::KohnShamSCFIterator
mixing_history_size_q3::KohnShamSCFIterator
mixing_mode_q3::KohnShamSCFIterator
mixing_preconditioning_q3::KohnShamSCFIterator
mixing_q0_q3::KohnShamSCFIterator
mutable_ultrasoft_quantum_system()q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
nonlocal_effective_potential_q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorprotected
nonlocal_potentials_by_spin() constq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
norm_conserving_quantum_system() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinline
nscf_override_maximum_iterations_q3::PlanewaveKohnShamSCFIteratorprotected
nscf_override_tolerance_q3::PlanewaveKohnShamSCFIteratorprotected
number_of_bands() const overrideq3::PlanewaveKohnShamSCFIteratorinlinevirtual
number_of_bands_q3::PlanewaveKohnShamSCFIteratorprotected
number_of_electrons() const overrideq3::PlanewaveKohnShamSCFIteratorinlinevirtual
number_of_electrons_q3::PlanewaveKohnShamSCFIteratorprotected
number_of_kpoint_states() const overrideq3::PlanewaveKohnShamSCFIteratorinlinevirtual
number_of_occupied_bands_per_spin() constq3::PlanewaveKohnShamSCFIteratorinline
number_of_plane_waves() constq3::PlanewaveKohnShamSCFIteratorinline
number_of_plane_waves(int kpoint_index) constq3::PlanewaveKohnShamSCFIteratorinline
number_of_smooth_g_vectors_q3::PlanewaveKohnShamSCFIteratorprotected
number_of_spin_components() constq3::SCFIteratorinline
occupation(int kpoint_index, int band_index) constq3::PlanewaveKohnShamSCFIteratorinline
offer_starting_charge_density(std::vector< std::vector< Real > > charge_density)q3::KohnShamSCFIteratorinline
offer_starting_wavefunctions(std::string save_directory)q3::PlanewavePseudopotentialKohnShamSCFIteratorinline
on_charge_density_initialized() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
one_center_occupations() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
owned_execution_policy_q3::PlanewaveKohnShamSCFIteratorprotected
perform_iteration() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
planewave_basis() constq3::PlanewaveKohnShamSCFIteratorinline
planewave_basis_q3::PlanewaveKohnShamSCFIteratorprotected
planewave_energies() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
planewave_energies_mutable()q3::PlanewaveKohnShamSCFIteratorinlineprotected
PlanewaveKohnShamSCFIterator(KohnShamSCFIteratorConfig config)q3::PlanewaveKohnShamSCFIteratorinlineexplicit
PlanewavePseudopotentialKohnShamSCFIterator(KohnShamSCFIteratorConfig config)q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineexplicit
potential_for_spin(int spin_index) constq3::KohnShamSCFIteratorinline
preload_charge_density()q3::PlanewaveKohnShamSCFIteratorinline
preload_single_particle_states()q3::PlanewaveKohnShamSCFIteratorinline
preloaded_charge_density_is_a_starting_guess_q3::KohnShamSCFIteratorprotected
prepare_hamiltonian() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
projector_overlap_coefficients() const overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
projector_overlap_coefficients_q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorprotected
projector_overlap_coefficients_by_spin_q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorprotected
propagate_wavefunctions_backward(int source_kpoint_state_index, int target_kpoint_state_index)q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
propagate_wavefunctions_to_next_kpoint(int current_kpoint_state_index, int total_kpoint_states)q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
pseudopotential_set() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinline
pseudopotential_set_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
quantum_system() constq3::PlanewaveKohnShamSCFIteratorinline
quantum_system_q3::PlanewaveKohnShamSCFIteratorprotected
quantum_system_snapshot_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
read_saved_bands(int kpoint_index) constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
real_space_potential() constq3::KohnShamSCFIteratorinline
real_space_potential_q3::KohnShamSCFIteratorprotected
refresh_quantum_system_snapshot()q3::PlanewavePseudopotentialKohnShamSCFIteratorinline
release_scf_workspace() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
replicated_plane_wave_fallback_active_q3::PlanewaveKohnShamSCFIteratorprotected
report()q3::SCFIteratorinlineprotectedvirtual
report_convergence() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
report_convergence_details() overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
report_first_iteration_details() overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
report_iteration() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
report_memory_estimate(int number_of_atomic_wavefunctions) constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
report_non_convergence() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
report_unconverged_bands_q3::PlanewaveKohnShamSCFIteratorprotected
report_unconverged_solve(int kpoint_index_state) constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
requires_one_center_occupations() constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
reset_projector_overlap_coefficients()q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
resolve_number_of_bands() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
restore_density_at_convergence() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
result() const overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
run()q3::SCFIteratorinline
scale_loaded_charge_density_to_electron_count()q3::PlanewaveKohnShamSCFIteratorinline
scf_history() constq3::KohnShamSCFIteratorinline
scf_history_q3::KohnShamSCFIteratorprotected
SCFIterator(SCFIteratorConfig config)q3::SCFIteratorinlineexplicit
set_convergence_threshold(Real threshold)q3::SCFIteratorinline
set_diagonalization_tolerance(int iteration) overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
set_diagonalizer(std::unique_ptr< PlanewaveDiagonalizer > diagonalizer)q3::PlanewaveKohnShamSCFIteratorinline
set_diagonalizer_maximum_iterations_for_nscf(int maximum_iterations)q3::PlanewavePseudopotentialKohnShamSCFIteratorinline
set_diagonalizer_tolerance(Real tolerance) overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
set_diagonalizer_tolerance_for_nscf(Real tolerance)q3::PlanewavePseudopotentialKohnShamSCFIteratorinline
set_maximum_iterations(int maximum_iterations)q3::SCFIteratorinline
set_owned_crystal(Crystal crystal)q3::SCFIteratorinline
set_owned_execution_policy(std::unique_ptr< execution::PlanewaveExecutionPolicy > policy)q3::PlanewaveKohnShamSCFIteratorinline
set_owned_kpoint_grid(KPointsGrid kpoint_grid)q3::PlanewaveKohnShamSCFIteratorinline
set_owned_pseudopotential_set(PseudopotentialSet pseudopotential_set)q3::PlanewavePseudopotentialKohnShamSCFIteratorinline
setup_hubbard()q3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
smearing_q3::KohnShamSCFIterator
smearing_scheme_q3::KohnShamSCFIteratorprotected
smearing_width_q3::KohnShamSCFIterator
snapshot_output_density() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
snapshot_smooth_density()q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
solve_single_particle_states() overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
spin_degeneracy() constq3::PlanewaveKohnShamSCFIteratorinline
starting_magnetization_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
symmetrize_density() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
symmetry_operations_cached_q3::PlanewavePseudopotentialKohnShamSCFIteratormutableprotected
synchronize_smooth_density_from_mixed() overrideq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotectedvirtual
take_saved_starting_wavefunctions(int kpoint_index, std::vector< std::vector< Complex > > &starting_wavefunctions) constq3::PlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
total_energy() const overrideq3::KohnShamSCFIteratorinlinevirtual
total_energy_history_in_ry() constq3::SCFIteratorinline
total_energy_previous_q3::KohnShamSCFIteratorprotected
total_hubbard_orbitals_q3::PlanewavePseudopotentialKohnShamSCFIteratorprotected
total_potential_g() constq3::KohnShamSCFIteratorinline
total_potential_g_q3::KohnShamSCFIteratorprotected
total_potential_g_by_spin_q3::KohnShamSCFIteratorprotected
ultrasoft_quantum_system() constq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineprotected
UltrasoftPlanewavePseudopotentialKohnShamSCFIterator(KohnShamSCFIteratorConfig config)q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIteratorinlineexplicit
update_effective_potential() overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
update_occupations() overrideq3::PlanewaveKohnShamSCFIteratorinlineprotectedvirtual
valence_exchange_correlation_potential_g_of(const std::vector< std::vector< Real > > &charge_density_real)q3::PlanewavePseudopotentialKohnShamSCFIteratorinline
warn_if_total_charge_deviates() constq3::PlanewaveKohnShamSCFIteratorinlineprotected
wavefunction(int kpoint_index, int band_index, int g_vector_index) constq3::PlanewaveKohnShamSCFIteratorinline
wavefunction_energy_cutoff_q3::PlanewaveKohnShamSCFIteratorprotected
write_checkpoints(const std::string &output_directory, const std::string &prefix) const overrideq3::PlanewavePseudopotentialKohnShamSCFIteratorinlinevirtual
~KohnShamSCFIterator() override=defaultq3::KohnShamSCFIterator
~PlanewaveKohnShamSCFIterator() override=defaultq3::PlanewaveKohnShamSCFIterator
~PlanewavePseudopotentialKohnShamSCFIterator() override=defaultq3::PlanewavePseudopotentialKohnShamSCFIterator
~SCFIterator()=defaultq3::SCFIteratorvirtual
~UltrasoftPlanewavePseudopotentialKohnShamSCFIterator() override=defaultq3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator