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q3::UltrasoftPlanewaveKohnShamQuantumSystem Member List

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

active_nonlocal_effective_potential_q3::UltrasoftPlanewaveKohnShamQuantumSystemprotected
allocate_electronic_states(const std::vector< int > &number_of_plane_waves_per_kpoint)q3::PlanewaveKohnShamQuantumSysteminline
basis() constq3::PlanewaveKohnShamQuantumSysteminline
basis_q3::PlanewaveKohnShamQuantumSystemprotected
copy_quantum_states_from(const QuantumSystem< PlanewaveKohnShamQuantumState > &source) overrideq3::PlanewaveKohnShamQuantumSysteminline
KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >::copy_quantum_states_from(const QuantumSystem< QuantumStateType > &source)q3::QuantumSystem< QuantumStateType >inlinevirtual
crystal_structureq3::QuantumSystem< QuantumStateType >
d_matrix_element(int atom_index, int species_type, int projector_index_i, int projector_index_j, int spin=0) const overrideq3::UltrasoftPlanewaveKohnShamQuantumSysteminlinevirtual
eigenvalue(int kpoint_state_index, int band_index) constq3::PlanewaveKohnShamQuantumSysteminline
eigenvalues_matrix() constq3::PlanewaveKohnShamQuantumSysteminline
fermi_energy() constq3::PlanewaveKohnShamQuantumSysteminline
fermi_energy_q3::PlanewaveKohnShamQuantumSystemprotected
get_quantum_state_by_index(int index) constq3::QuantumSystem< QuantumStateType >inline
get_quantum_state_by_index(int index)q3::QuantumSystem< QuantumStateType >inline
has_ultrasoft() const overrideq3::UltrasoftPlanewaveKohnShamQuantumSysteminlinevirtual
init(const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set) overrideq3::UltrasoftPlanewaveKohnShamQuantumSysteminlinevirtual
is_fractionally_occupied_q3::PlanewaveKohnShamQuantumSystemprotected
kpoint_grid() constq3::PlanewaveKohnShamQuantumSysteminline
kpoint_grid_q3::PlanewaveKohnShamQuantumSystemprotected
load_quantum_system(const QuantumSystem< QuantumStateType > &system)q3::QuantumSystem< QuantumStateType >inline
norm_conserving_basis_q3::NormConservingPlanewaveKohnShamQuantumSystemprotected
NormConservingPlanewaveKohnShamQuantumSystem()=defaultq3::NormConservingPlanewaveKohnShamQuantumSystem
number_of_bands() constq3::PlanewaveKohnShamQuantumSysteminline
number_of_bands_q3::PlanewaveKohnShamQuantumSystemprotected
number_of_electrons() constq3::PlanewaveKohnShamQuantumSysteminline
number_of_electrons_q3::PlanewaveKohnShamQuantumSystemprotected
number_of_kpoint_states() constq3::PlanewaveKohnShamQuantumSysteminline
number_of_occupied_bands_per_spin() constq3::PlanewaveKohnShamQuantumSysteminline
number_of_plane_waves_for_kpoint_state(int kpoint_state_index) constq3::PlanewaveKohnShamQuantumSysteminline
number_of_quantum_states() constq3::QuantumSystem< QuantumStateType >inline
number_of_spin_componentsq3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >
occupation_by_kpoint_state_index_and_band_index(int kpoint_state_index, int band_index) constq3::PlanewaveKohnShamQuantumSysteminline
occupation_configuration() constq3::PlanewaveKohnShamQuantumSysteminline
owned_nonlocal_effective_potential_q3::UltrasoftPlanewaveKohnShamQuantumSystemprotected
PlanewaveKohnShamQuantumSystem()=defaultq3::PlanewaveKohnShamQuantumSystem
PlanewaveKohnShamQuantumSystem(const KPointsGrid &kpoint_grid, const PlanewaveBasis &basis, int number_of_bands, int number_of_spin_components_value, Real number_of_electrons)q3::PlanewaveKohnShamQuantumSysteminline
preloaded_quantum_system_q3::QuantumSystem< QuantumStateType >
pseudopotential_basis() constq3::NormConservingPlanewaveKohnShamQuantumSysteminline
quantum_state(int kpoint_state_index, int band_index) constq3::PlanewaveKohnShamQuantumSysteminline
quantum_state(int kpoint_state_index, int band_index)q3::PlanewaveKohnShamQuantumSysteminline
quantum_states_q3::QuantumSystem< QuantumStateType >protected
require_identity_overlap(const std::string &purpose) const overrideq3::UltrasoftPlanewaveKohnShamQuantumSysteminlinevirtual
set_basis(const PlanewaveBasis *basis)q3::PlanewaveKohnShamQuantumSysteminline
set_eigenvalue(int kpoint_state_index, int band_index, Real value)q3::PlanewaveKohnShamQuantumSysteminline
set_eigenvalues_from_matrix(const Matrix< Real > &eigenvalues)q3::PlanewaveKohnShamQuantumSysteminline
set_fermi_energy(Real value)q3::PlanewaveKohnShamQuantumSysteminline
set_kpoint_grid(const KPointsGrid *kpoint_grid)q3::PlanewaveKohnShamQuantumSysteminline
set_nonlocal_effective_potential(const UltrasoftPlanewaveEffectivePotential &nonlocal_effective_potential)q3::UltrasoftPlanewaveKohnShamQuantumSysteminline
set_nonlocal_effective_potential(UltrasoftPlanewaveEffectivePotential *nonlocal_effective_potential)q3::UltrasoftPlanewaveKohnShamQuantumSysteminline
set_number_of_bands(int value)q3::PlanewaveKohnShamQuantumSysteminline
set_number_of_electrons(Real value)q3::PlanewaveKohnShamQuantumSysteminline
set_occupation(int kpoint_state_index, int band_index, Real value)q3::PlanewaveKohnShamQuantumSysteminline
spin_degeneracy() constq3::PlanewaveKohnShamQuantumSysteminline
ultrasoft_basis() constq3::UltrasoftPlanewaveKohnShamQuantumSysteminline
ultrasoft_planewave_basis_q3::UltrasoftPlanewaveKohnShamQuantumSystemprotected
UltrasoftPlanewaveKohnShamQuantumSystem()=defaultq3::UltrasoftPlanewaveKohnShamQuantumSystem
wavefunction(int kpoint_index, int band_index, int g_vector_index) constq3::PlanewaveKohnShamQuantumSysteminline
wavefunction_band_data(int kpoint_state_index, int band_index)q3::PlanewaveKohnShamQuantumSysteminline
wavefunction_band_data(int kpoint_state_index, int band_index) constq3::PlanewaveKohnShamQuantumSysteminline
~KohnShamQuantumSystem() override=defaultq3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >
~NormConservingPlanewaveKohnShamQuantumSystem() override=defaultq3::NormConservingPlanewaveKohnShamQuantumSystem
~PlanewaveKohnShamQuantumSystem() override=defaultq3::PlanewaveKohnShamQuantumSystem
~QuantumSystem()=defaultq3::QuantumSystem< QuantumStateType >virtual
~UltrasoftPlanewaveKohnShamQuantumSystem() override=defaultq3::UltrasoftPlanewaveKohnShamQuantumSystem