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q3::KohnShamSCFIterator Member List

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

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
compute_delta_escf_correction() const =0q3::KohnShamSCFIteratorprotectedpure virtual
compute_density_residual(const std::vector< std::vector< Real > > &input_density_for_mixing) const =0q3::KohnShamSCFIteratorprotectedpure virtual
compute_double_counting_correction() const =0q3::KohnShamSCFIteratorprotectedpure virtual
compute_energy_components()q3::KohnShamSCFIteratorinlineprotectedvirtual
config() constq3::KohnShamSCFIteratorinlineprotected
config_q3::KohnShamSCFIterator
construct_density_from_states()=0q3::KohnShamSCFIteratorprotectedpure virtual
convergence_threshold_q3::SCFIteratorprotected
crystal_structure() constq3::KohnShamSCFIteratorinline
crystal_structure_q3::SCFIteratorprotected
density_residual_q3::KohnShamSCFIteratorprotected
diagonalization_threshold() constq3::KohnShamSCFIteratorinlineprotected
diagonalizer_tolerance_q3::KohnShamSCFIteratorprotected
energies() const =0q3::KohnShamSCFIteratorpure virtual
energies_mutable()=0q3::KohnShamSCFIteratorpure virtual
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
finalize() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
first_iteration_rediag_done_q3::KohnShamSCFIteratorprotected
has_preloaded_charge_density_q3::KohnShamSCFIteratorprotected
has_preloaded_effective_potential_q3::KohnShamSCFIteratorprotected
initialize() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
initialize_charge_density()=0q3::KohnShamSCFIteratorprotectedpure virtual
initialize_representation()=0q3::KohnShamSCFIteratorprotectedpure virtual
initialize_single_particle_states()=0q3::KohnShamSCFIteratorprotectedpure virtual
initiate_mixer()=0q3::KohnShamSCFIteratorprotectedpure virtual
input_density_for_mixing() const =0q3::KohnShamSCFIteratorprotectedpure virtual
is_converged() constq3::SCFIteratorinline
is_converged_q3::SCFIteratorprotected
is_iteration_converged() const overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
iterate()q3::SCFIteratorinlineprotectedvirtual
iteration() constq3::SCFIteratorinline
iteration_q3::SCFIteratorprotected
KohnShamSCFIterator(KohnShamSCFIteratorConfig config)q3::KohnShamSCFIteratorinlineexplicit
load_charge_density(std::vector< std::vector< Real > > charge_density)q3::KohnShamSCFIteratorinline
load_effective_potential(std::vector< std::vector< Real > > effective_potential)q3::KohnShamSCFIteratorinline
log_iteration_energy(Real delta_energy)q3::KohnShamSCFIteratorinlineprotected
maximum_iterations_q3::SCFIteratorprotected
methfessel_paxton_order_q3::KohnShamSCFIterator
mix_density(const std::vector< std::vector< Real > > &input_density_for_mixing)=0q3::KohnShamSCFIteratorprotectedpure virtual
mixer_q3::KohnShamSCFIteratorprotected
mixing_beta_q3::KohnShamSCFIterator
mixing_history_size_q3::KohnShamSCFIterator
mixing_mode_q3::KohnShamSCFIterator
mixing_preconditioning_q3::KohnShamSCFIterator
mixing_q0_q3::KohnShamSCFIterator
number_of_bands() const =0q3::KohnShamSCFIteratorprotectedpure virtual
number_of_electrons() const =0q3::KohnShamSCFIteratorprotectedpure virtual
number_of_kpoint_states() const =0q3::KohnShamSCFIteratorprotectedpure virtual
number_of_spin_components() constq3::SCFIteratorinline
offer_starting_charge_density(std::vector< std::vector< Real > > charge_density)q3::KohnShamSCFIteratorinline
perform_iteration() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
potential_for_spin(int spin_index) constq3::KohnShamSCFIteratorinline
preloaded_charge_density_is_a_starting_guess_q3::KohnShamSCFIteratorprotected
prepare_hamiltonian()q3::KohnShamSCFIteratorinlineprotectedvirtual
real_space_potential() constq3::KohnShamSCFIteratorinline
real_space_potential_q3::KohnShamSCFIteratorprotected
report()q3::SCFIteratorinlineprotectedvirtual
report_convergence() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
report_convergence_details()=0q3::KohnShamSCFIteratorprotectedpure virtual
report_first_iteration_details()=0q3::KohnShamSCFIteratorprotectedpure virtual
report_iteration() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
report_non_convergence() overrideq3::KohnShamSCFIteratorinlineprotectedvirtual
restore_density_at_convergence()=0q3::KohnShamSCFIteratorprotectedpure virtual
run()q3::SCFIteratorinline
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)=0q3::KohnShamSCFIteratorprotectedpure virtual
set_diagonalizer_tolerance(Real tolerance)=0q3::KohnShamSCFIteratorprotectedpure virtual
set_maximum_iterations(int maximum_iterations)q3::SCFIteratorinline
set_owned_crystal(Crystal crystal)q3::SCFIteratorinline
smearing_q3::KohnShamSCFIterator
smearing_scheme_q3::KohnShamSCFIteratorprotected
smearing_width_q3::KohnShamSCFIterator
snapshot_output_density()=0q3::KohnShamSCFIteratorprotectedpure virtual
solve_single_particle_states()=0q3::KohnShamSCFIteratorprotectedpure virtual
symmetrize_density()=0q3::KohnShamSCFIteratorprotectedpure virtual
synchronize_smooth_density_from_mixed()q3::KohnShamSCFIteratorinlineprotectedvirtual
total_energy() const overrideq3::KohnShamSCFIteratorinlinevirtual
total_energy_history_in_ry() constq3::SCFIteratorinline
total_energy_previous_q3::KohnShamSCFIteratorprotected
total_potential_g() constq3::KohnShamSCFIteratorinline
total_potential_g_q3::KohnShamSCFIteratorprotected
total_potential_g_by_spin_q3::KohnShamSCFIteratorprotected
update_effective_potential()=0q3::KohnShamSCFIteratorprotectedpure virtual
update_occupations()=0q3::KohnShamSCFIteratorprotectedpure virtual
write_checkpoints(const std::string &output_directory, const std::string &prefix) constq3::SCFIteratorinlinevirtual
~KohnShamSCFIterator() override=defaultq3::KohnShamSCFIterator
~SCFIterator()=defaultq3::SCFIteratorvirtual