#include <init.hpp>

Inheritance diagram for q3::NormConservingPlanewaveBasis:

Public Member Functions
	NormConservingPlanewaveBasis ()=default

virtual	~NormConservingPlanewaveBasis ()=default

const std::vector< Real > &	atomic_charge_density_g (int species_type) const

Real	bare_d_matrix_element (int species_type, int projector_a, int projector_b) const

int	beta_angular_momentum (int species_type, int projector_index) const

const BetaFunctionTable &	beta_function_table () const

const std::vector< Complex > &	core_charge_density_reciprocal () const

const CoreChargeDensityTable &	core_charge_density_table () const

bool	has_nonlinear_core_correction () const

virtual void	init (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set)

Real	interpolate_beta (int species_type_index, int beta_index, Real q_value) const

Real	interpolate_core_charge_density (int element_type, Real q_value) const

Real	interpolate_core_charge_density_derivative (int element_type, Real q_value) const

Real	interpolate_dbeta (int species_type_index, int beta_index, Real q_value) const

Real	interpolate_local_potential (int element_type, Real q_value) const

Real	interpolate_local_potential_derivative (int element_type, Real q_value) const

Real	interpolate_rho_core (int element_type, Real q_value) const

virtual bool	is_ultrasoft () const

const std::vector< Real > &	local_potential_g (int species_type_index) const

const LocalPotentialTable &	local_potential_table () const

int	number_of_projector_channels (int species_type) const

int	number_of_projectors (int species_type) const

const PlanewaveBasis &	planewave_basis () const

int	projector_angular_momentum (int species_type, int projector_index) const

int	projector_combined_lm_index (int species_type, int projector_index) const

int	projector_magnetic_quantum_number (int species_type, int projector_index) const

const ProjectorMappingTable &	projector_mapping_table () const

int	projector_to_beta_index (int species_type, int projector_index) const

const PseudopotentialSet &	pseudopotential_set () const

const std::vector< Complex > &	total_local_potential_g () const

int	total_number_of_projectors () const

Protected Member Functions
void	compute_mesh_truncation_sizes (int number_of_species_types)

Protected Attributes
std::vector< std::vector< Real > >	atomic_charge_density_g_

std::unique_ptr< BetaFunctionTable >	beta_function_table_

Real	cell_volume_ {1.0}

CoreChargeData	core_charge_data_

CoreChargeDensityTable	core_charge_density_table_

std::vector< std::vector< Real > >	local_potential_g_per_species_

LocalPotentialTable	local_potential_table_

std::vector< int >	mesh_sizes_

const PlanewaveBasis *	planewave_basis_ptr_ = nullptr

ProjectorMappingTable	projector_mapping_table_

PseudopotentialSet	pseudopotential_set_

std::vector< Complex >	total_local_potential_g_

Detailed Description

Definition at line 48 of file init.hpp.

Constructor & Destructor Documentation

◆ NormConservingPlanewaveBasis()

q3::NormConservingPlanewaveBasis::NormConservingPlanewaveBasis ( )

default

◆ ~NormConservingPlanewaveBasis()

virtual q3::NormConservingPlanewaveBasis::~NormConservingPlanewaveBasis ( )

virtualdefault

Member Function Documentation

◆ atomic_charge_density_g()

const std::vector< Real > & q3::NormConservingPlanewaveBasis::atomic_charge_density_g ( int species_type ) const

inline

Atomic charge density in G-space for a species (used as initial guess).

Definition at line 252 of file init.hpp.

References atomic_charge_density_g_.

◆ bare_d_matrix_element()

Real q3::NormConservingPlanewaveBasis::bare_d_matrix_element	(	int	species_type,
		int	projector_a,
		int	projector_b
	)		const

inline

Bare D-matrix element D^0_{ij} from the pseudopotential file (species-level). For norm-conserving PPs, this is the sole nonlocal coupling. For ultrasoft PPs, this is the ion-bare part before screening.

Parameters

species_type	Species index
projector_a	Beta projector index i (radial)
projector_b	Beta projector index j (radial)

Definition at line 216 of file init.hpp.

References pseudopotential_set_.

◆ beta_angular_momentum()

int q3::NormConservingPlanewaveBasis::beta_angular_momentum	(	int	species_type,
		int	projector_index
	)		const

inline

Angular momentum quantum number l for a specific beta projector of a species.

Definition at line 195 of file init.hpp.

References pseudopotential_set_.

Referenced by q3::UltrasoftPseudopotentialOverlapOperator::build_dense_matrix(), q3::NonlocalPseudopotentialForceCalculator::compute(), and q3::PlanewaveDirectDiagonalizer::solve().

◆ beta_function_table()

const BetaFunctionTable & q3::NormConservingPlanewaveBasis::beta_function_table ( ) const

inline

Access the pre-tabulated beta function table for direct interpolation.

Definition at line 284 of file init.hpp.

References beta_function_table_.

Referenced by q3::NonlocalPseudopotentialForceCalculator::compute(), q3::GPUPlanewaveHamiltonianApplicator::prepare_kpoint(), q3::PlanewaveDavidsonDiagonalizer::solve(), and q3::PlanewaveDirectDiagonalizer::solve().

◆ compute_mesh_truncation_sizes()

void q3::NormConservingPlanewaveBasis::compute_mesh_truncation_sizes ( int number_of_species_types )

inlineprotected

Compute mesh truncation sizes for radial integration of each species.

Definition at line 399 of file init.hpp.

References mesh_sizes_, pseudopotential_set_, q3::math::tolerances::radial_integration_truncation_radius, and q3::math::tolerances::use_radial_integration_truncation.

Referenced by init().

◆ core_charge_density_reciprocal()

const std::vector< Complex > & q3::NormConservingPlanewaveBasis::core_charge_density_reciprocal ( ) const

inline

NLCC core charge density in G-space (structure-factor-weighted sum over atoms).

Definition at line 266 of file init.hpp.

References core_charge_data_, and q3::CoreChargeData::core_charge_density_reciprocal().

Referenced by q3::PseudopotentialExchangeCorrelationStressTensorCalculator::build_spin_charge_density_g(), and q3::PseudopotentialExchangeCorrelationStressTensorCalculator::build_total_charge_density_g().

◆ core_charge_density_table()

const CoreChargeDensityTable & q3::NormConservingPlanewaveBasis::core_charge_density_table ( ) const

inline

Access the core charge density interpolation table.

Definition at line 354 of file init.hpp.

References core_charge_density_table_.

◆ has_nonlinear_core_correction()

bool q3::NormConservingPlanewaveBasis::has_nonlinear_core_correction ( ) const

inline

Whether any species has nonlinear core correction (NLCC) for XC.

Definition at line 259 of file init.hpp.

References core_charge_data_, and q3::CoreChargeData::has_nonlinear_core_correction().

Referenced by q3::NormConservingPlanewaveForceCalculator::compute(), q3::CoreCorrectionForceCalculator::compute(), and q3::ForceCalculator::compute_forces().

◆ init()

virtual void q3::NormConservingPlanewaveBasis::init	(	const Crystal &	crystal_structure,
		const PlanewaveBasis &	planewave_basis,
		const PseudopotentialSet &	pseudopotential_set
	)

inlinevirtual

Initialize all pseudopotential data from crystal, basis, and PP files. Must be called after PlanewaveBasis::generate().

Step 2: Tabulate beta functions on a uniform q-grid, with the table implementation chosen by what the datasets carry (see the factory).

Reimplemented in q3::UltrasoftPlanewaveBasis.

Definition at line 57 of file init.hpp.

References atomic_charge_density_g_, beta_function_table_, q3::ProjectorMappingTable::build(), q3::Crystal::cell_volume(), q3::PseudopotentialSet::clone(), compute_mesh_truncation_sizes(), q3::compute_phase_factor(), q3::Crystal::convert_from_crystal_to_cartesian(), core_charge_data_, core_charge_density_table_, q3::create_beta_function_table(), q3::PlanewaveBasis::g_vector_magnitudes(), q3::PlanewaveBasis::g_vectors(), q3::CoreChargeData::initialize(), q3::CoreChargeDensityTable::initialize(), q3::LocalPotentialTable::initialize(), q3::LocalPotentialTable::interpolate(), local_potential_g_per_species_, local_potential_table_, mesh_sizes_, q3::Crystal::number_of_atoms(), q3::PlanewaveBasis::number_of_g_vectors(), planewave_basis(), planewave_basis_ptr_, projector_mapping_table_, pseudopotential_set(), pseudopotential_set_, q3::PseudopotentialSet::size(), q3::Crystal::species_type_index(), q3::tabulate_atomic_charge_density_in_g_space(), total_local_potential_g_, and q3::constants::two_pi.

Referenced by q3::UltrasoftPlanewaveBasis::init().

◆ interpolate_beta()

Real q3::NormConservingPlanewaveBasis::interpolate_beta	(	int	species_type_index,
		int	beta_index,
		Real	q_value
	)		const

inline

Interpolate beta projector function β(|q|) from the pre-tabulated q-grid.

Parameters

species_type_index	Species index
beta_index	Radial beta projector index
q_value	Wavevector magnitude \|q\| in atomic units (1/Bohr)

Definition at line 295 of file init.hpp.

References beta_function_table_.

◆ interpolate_core_charge_density()

Real q3::NormConservingPlanewaveBasis::interpolate_core_charge_density	(	int	element_type,
		Real	q_value
	)		const

inline

Interpolate core charge density ρ_core(|q|) from pre-tabulated uniform q-grid. Replaces the expensive per-call radial integration with O(1) Lagrange interpolation.

Definition at line 332 of file init.hpp.

References core_charge_density_table_, and q3::CoreChargeDensityTable::interpolate().

Referenced by q3::CoreCorrectionStressTensorCalculator::compute(), and q3::CoreCorrectionForceCalculator::compute().

◆ interpolate_core_charge_density_derivative()

Real q3::NormConservingPlanewaveBasis::interpolate_core_charge_density_derivative	(	int	element_type,
		Real	q_value
	)		const

inline

Interpolate derivative dρ_core/dq from pre-tabulated uniform q-grid.

Definition at line 339 of file init.hpp.

References core_charge_density_table_, and q3::CoreChargeDensityTable::interpolate_derivative().

Referenced by q3::CoreCorrectionStressTensorCalculator::compute().

◆ interpolate_dbeta()

Real q3::NormConservingPlanewaveBasis::interpolate_dbeta	(	int	species_type_index,
		int	beta_index,
		Real	q_value
	)		const

inline

Interpolate the derivative dβ/dq of a beta projector function. Uses 4-point Lagrange derivative interpolation.

Parameters

species_type_index	Species index
beta_index	Radial beta projector index
q_value	Wavevector magnitude \|q\| in atomic units (1/Bohr)

Definition at line 307 of file init.hpp.

References beta_function_table_.

◆ interpolate_local_potential()

Real q3::NormConservingPlanewaveBasis::interpolate_local_potential	(	int	element_type,
		Real	q_value
	)		const

inline

Interpolate local potential V_loc(|q|) from pre-tabulated uniform q-grid. Replaces the expensive per-call radial integration with O(1) Lagrange interpolation.

Definition at line 316 of file init.hpp.

References q3::LocalPotentialTable::interpolate(), and local_potential_table_.

◆ interpolate_local_potential_derivative()

Real q3::NormConservingPlanewaveBasis::interpolate_local_potential_derivative	(	int	element_type,
		Real	q_value
	)		const

inline

Interpolate derivative dV_loc/dq from pre-tabulated uniform q-grid.

Definition at line 323 of file init.hpp.

References q3::LocalPotentialTable::interpolate_derivative(), and local_potential_table_.

Referenced by q3::LocalPseudopotentialStressTensorCalculator::compute().

◆ interpolate_rho_core()

Real q3::NormConservingPlanewaveBasis::interpolate_rho_core	(	int	element_type,
		Real	q_value
	)		const

inline

Interpolate NLCC core charge density from pre-tabulated values. Uses 4-point Lagrange interpolation on the uniform q-grid.

Parameters

element_type	Species index
q_value	Wavevector magnitude \|q\| in atomic units (1/Bohr)

Returns: Interpolated core charge density at |q|

Definition at line 277 of file init.hpp.

References core_charge_density_table_, and q3::CoreChargeDensityTable::interpolate().

◆ is_ultrasoft()

virtual bool q3::NormConservingPlanewaveBasis::is_ultrasoft ( ) const

inlinevirtual

Whether this basis uses ultrasoft pseudopotentials. Base class returns false; UltrasoftPlanewaveBasis returns true.

Reimplemented in q3::UltrasoftPlanewaveBasis.

Definition at line 373 of file init.hpp.

◆ local_potential_g()

const std::vector< Real > & q3::NormConservingPlanewaveBasis::local_potential_g ( int species_type_index ) const

inline

Return the local pseudopotential in G-space for a single species.

Parameters

species_type_index Index into the pseudopotential set (0-based)

Returns: V_loc(|G|) values indexed by G-vector index

Definition at line 165 of file init.hpp.

References local_potential_g_per_species_.

Referenced by q3::LocalPseudopotentialStressTensorCalculator::compute(), and q3::LocalPseudopotentialForceCalculator::compute().

◆ local_potential_table()

const LocalPotentialTable & q3::NormConservingPlanewaveBasis::local_potential_table ( ) const

inline

Access the local potential interpolation table.

Definition at line 347 of file init.hpp.

References local_potential_table_.

◆ number_of_projector_channels()

int q3::NormConservingPlanewaveBasis::number_of_projector_channels ( int species_type ) const

inline

Number of expanded projector channels for a species (sum of 2l+1 over all beta projectors, i.e. including magnetic quantum numbers).

Definition at line 203 of file init.hpp.

References q3::ProjectorMappingTable::number_of_channels(), and projector_mapping_table_.

Referenced by q3::UltrasoftPlanewaveBasis::add_augmentation_charges(), q3::PlanewaveBlochOverlapCalculator::add_augmentation_contribution(), q3::UltrasoftForceCalculator::compute(), and q3::UltrasoftPlanewaveBasis::precompute_q_functions_g().

◆ number_of_projectors()

int q3::NormConservingPlanewaveBasis::number_of_projectors ( int species_type ) const

inline

Number of radial beta projectors for a given species (before angular expansion).

Definition at line 188 of file init.hpp.

References pseudopotential_set_, and q3::PseudopotentialSet::size().

Referenced by q3::UltrasoftPseudopotentialOverlapOperator::build_dense_matrix(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::UltrasoftPlanewaveBasis::compute_q_g_single(), and q3::PlanewaveDirectDiagonalizer::solve().

◆ planewave_basis()

const PlanewaveBasis & q3::NormConservingPlanewaveBasis::planewave_basis ( ) const

inline

Access the plane-wave basis set this PP basis was built from.

Definition at line 147 of file init.hpp.

References planewave_basis_ptr_.

Referenced by init(), q3::UltrasoftPlanewaveBasis::init(), q3::UltrasoftPlanewaveBasis::init_ultrasoft(), and q3::UltrasoftPlanewaveBasis::precompute_q_functions_g().

◆ projector_angular_momentum()

int q3::NormConservingPlanewaveBasis::projector_angular_momentum	(	int	species_type,
		int	projector_index
	)		const

inline

Angular momentum l of an expanded projector channel.

Definition at line 237 of file init.hpp.

References q3::ProjectorMappingTable::angular_momentum(), and projector_mapping_table_.

◆ projector_combined_lm_index()

int q3::NormConservingPlanewaveBasis::projector_combined_lm_index	(	int	species_type,
		int	projector_index
	)		const

inline

Combined (l,m) index for an expanded projector channel (QE convention: l² + offset).

Definition at line 230 of file init.hpp.

References q3::ProjectorMappingTable::combined_lm_index(), and projector_mapping_table_.

Referenced by q3::hubbard_augmentation_overlap().

◆ projector_magnetic_quantum_number()

int q3::NormConservingPlanewaveBasis::projector_magnetic_quantum_number	(	int	species_type,
		int	projector_index
	)		const

inline

Magnetic quantum number m of an expanded projector channel.

Definition at line 244 of file init.hpp.

References q3::ProjectorMappingTable::magnetic_quantum_number(), and projector_mapping_table_.

◆ projector_mapping_table()

const ProjectorMappingTable & q3::NormConservingPlanewaveBasis::projector_mapping_table ( ) const

inline

Access the projector mapping table for expanded projector channel queries.

Definition at line 363 of file init.hpp.

References projector_mapping_table_.

Referenced by q3::UltrasoftPlanewaveEffectivePotential::compute().

◆ projector_to_beta_index()

int q3::NormConservingPlanewaveBasis::projector_to_beta_index	(	int	species_type,
		int	projector_index
	)		const

inline

Map an expanded projector channel index back to its radial beta projector index.

Definition at line 223 of file init.hpp.

References projector_mapping_table_, and q3::ProjectorMappingTable::to_beta_index().

Referenced by q3::hubbard_augmentation_overlap().

◆ pseudopotential_set()

const PseudopotentialSet & q3::NormConservingPlanewaveBasis::pseudopotential_set ( ) const

inline

Access the collection of pseudopotentials for all species.

Definition at line 156 of file init.hpp.

References pseudopotential_set_.

Referenced by q3::CoreCorrectionStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::LocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::UltrasoftPlanewaveEffectivePotential::compute(), q3::CoreCorrectionForceCalculator::compute(), q3::hubbard_augmentation_overlap(), init(), q3::UltrasoftPlanewaveBasis::init(), q3::GPUPlanewaveHamiltonianApplicator::prepare_kpoint(), q3::UltrasoftPlanewaveBasis::projector_degree_for_gaunt_table(), q3::PlanewaveDavidsonDiagonalizer::solve(), and q3::PlanewaveDirectDiagonalizer::solve().

◆ total_local_potential_g()

const std::vector< Complex > & q3::NormConservingPlanewaveBasis::total_local_potential_g ( ) const

inline

Return the total local pseudopotential in G-space (structure-factor-weighted sum over all atoms and species).

Definition at line 173 of file init.hpp.

References total_local_potential_g_.

◆ total_number_of_projectors()

int q3::NormConservingPlanewaveBasis::total_number_of_projectors ( ) const

inline

Total number of Kleinman-Bylander projectors across all atoms (sum of projector channels per atom, accounting for angular momentum degeneracy).

Definition at line 181 of file init.hpp.

References projector_mapping_table_, and q3::ProjectorMappingTable::total_number_of_projectors().

Referenced by q3::NonlocalPseudopotentialForceCalculator::compute(), q3::GPUPlanewaveHamiltonianApplicator::prepare_kpoint(), q3::PlanewaveDavidsonDiagonalizer::solve(), and q3::PlanewaveDirectDiagonalizer::solve().

Member Data Documentation

◆ atomic_charge_density_g_

std::vector<std::vector<Real> > q3::NormConservingPlanewaveBasis::atomic_charge_density_g_

protected

Definition at line 382 of file init.hpp.

Referenced by atomic_charge_density_g(), and init().

◆ beta_function_table_

std::unique_ptr<BetaFunctionTable> q3::NormConservingPlanewaveBasis::beta_function_table_

protected

Definition at line 385 of file init.hpp.

Referenced by beta_function_table(), init(), q3::UltrasoftPlanewaveBasis::init_ultrasoft(), interpolate_beta(), and interpolate_dbeta().

◆ cell_volume_

Real q3::NormConservingPlanewaveBasis::cell_volume_ {1.0}

protected

Definition at line 391 of file init.hpp.

Referenced by q3::UltrasoftPlanewaveBasis::init_ultrasoft().

◆ core_charge_data_

CoreChargeData q3::NormConservingPlanewaveBasis::core_charge_data_

protected

Definition at line 389 of file init.hpp.

Referenced by core_charge_density_reciprocal(), has_nonlinear_core_correction(), and init().

◆ core_charge_density_table_

CoreChargeDensityTable q3::NormConservingPlanewaveBasis::core_charge_density_table_

protected

Definition at line 387 of file init.hpp.

Referenced by core_charge_density_table(), init(), interpolate_core_charge_density(), interpolate_core_charge_density_derivative(), and interpolate_rho_core().

◆ local_potential_g_per_species_

std::vector<std::vector<Real> > q3::NormConservingPlanewaveBasis::local_potential_g_per_species_

protected

Definition at line 381 of file init.hpp.

Referenced by init(), and local_potential_g().

◆ local_potential_table_

LocalPotentialTable q3::NormConservingPlanewaveBasis::local_potential_table_

protected

Definition at line 386 of file init.hpp.

Referenced by init(), interpolate_local_potential(), interpolate_local_potential_derivative(), and local_potential_table().

◆ mesh_sizes_

std::vector<int> q3::NormConservingPlanewaveBasis::mesh_sizes_

protected

Definition at line 392 of file init.hpp.

Referenced by compute_mesh_truncation_sizes(), init(), and q3::UltrasoftPlanewaveBasis::init_ultrasoft().

◆ planewave_basis_ptr_

const PlanewaveBasis* q3::NormConservingPlanewaveBasis::planewave_basis_ptr_ = nullptr

protected

Definition at line 378 of file init.hpp.

Referenced by q3::UltrasoftPlanewaveBasis::add_augmentation_charges(), init(), and planewave_basis().

◆ projector_mapping_table_

ProjectorMappingTable q3::NormConservingPlanewaveBasis::projector_mapping_table_

protected

Definition at line 388 of file init.hpp.

Referenced by q3::UltrasoftPlanewaveBasis::add_augmentation_charges(), q3::UltrasoftPlanewaveBasis::compute_q_g_single(), init(), number_of_projector_channels(), q3::UltrasoftPlanewaveBasis::precompute_q_functions_g(), projector_angular_momentum(), projector_combined_lm_index(), projector_magnetic_quantum_number(), projector_mapping_table(), projector_to_beta_index(), and total_number_of_projectors().

◆ pseudopotential_set_

PseudopotentialSet q3::NormConservingPlanewaveBasis::pseudopotential_set_

protected

Definition at line 380 of file init.hpp.

Referenced by q3::UltrasoftPlanewaveBasis::augmentation_overlap_integral(), bare_d_matrix_element(), beta_angular_momentum(), compute_mesh_truncation_sizes(), q3::UltrasoftPlanewaveBasis::compute_q_g_single(), init(), q3::UltrasoftPlanewaveBasis::init_ultrasoft(), number_of_projectors(), q3::UltrasoftPlanewaveBasis::precompute_q_functions_g(), and pseudopotential_set().

◆ total_local_potential_g_

std::vector<Complex> q3::NormConservingPlanewaveBasis::total_local_potential_g_

protected

Definition at line 383 of file init.hpp.

Referenced by init(), and total_local_potential_g().

The documentation for this class was generated from the following file:

src/layer_3_representation/basis/planewave/pseudopotential/init.hpp

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ NormConservingPlanewaveBasis()

◆ ~NormConservingPlanewaveBasis()

Member Function Documentation

◆ atomic_charge_density_g()

◆ bare_d_matrix_element()

◆ beta_angular_momentum()

◆ beta_function_table()

◆ compute_mesh_truncation_sizes()

◆ core_charge_density_reciprocal()

◆ core_charge_density_table()

◆ has_nonlinear_core_correction()

◆ init()

◆ interpolate_beta()

◆ interpolate_core_charge_density()

◆ interpolate_core_charge_density_derivative()

◆ interpolate_dbeta()

◆ interpolate_local_potential()

◆ interpolate_local_potential_derivative()

◆ interpolate_rho_core()

◆ is_ultrasoft()

◆ local_potential_g()

◆ local_potential_table()

◆ number_of_projector_channels()

◆ number_of_projectors()

◆ planewave_basis()

◆ projector_angular_momentum()

◆ projector_combined_lm_index()

◆ projector_magnetic_quantum_number()

◆ projector_mapping_table()

◆ projector_to_beta_index()

◆ pseudopotential_set()

◆ total_local_potential_g()

◆ total_number_of_projectors()

Member Data Documentation

◆ atomic_charge_density_g_

◆ beta_function_table_

◆ cell_volume_

◆ core_charge_data_

◆ core_charge_density_table_

◆ local_potential_g_per_species_

◆ local_potential_table_

◆ mesh_sizes_

◆ planewave_basis_ptr_

◆ projector_mapping_table_

◆ pseudopotential_set_

◆ total_local_potential_g_