q3::PlanewaveChargeDensitySymmetrizer Class Reference

#include <init.hpp>

Public Member Functions
void	build_shells (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis)
	Precompute the symmetry operations and G-vector shells for the given cell/basis.
bool	is_initialized () const
int	number_of_shells () const
int	number_of_symmetry_operations () const
int	number_of_systematically_absent_g_vectors () const
	G-vectors whose component a screw axis or glide forbids; zero unless the group is polar.
void	symmetrize (const PlanewaveBasis &planewave_basis, std::vector< std::vector< Real > > &charge_density_real, int number_of_spin_components) const
void	symmetrize_from_g_space (const PlanewaveBasis &planewave_basis, std::vector< std::vector< Complex > > &charge_density_g_components, std::vector< std::vector< Real > > &charge_density_real, int number_of_spin_components) const
	Symmetrize the spin-resolved real-space charge density in place.

Detailed Description

Definition at line 63 of file init.hpp.

Member Function Documentation

build_shells()

void q3::PlanewaveChargeDensitySymmetrizer::build_shells ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis  )

inline

Precompute the symmetry operations and G-vector shells for the given cell/basis.

Definition at line 66 of file init.hpp.

References q3::PlanewaveBasis::g_vectors(), q3::SymmetryAnalyzer::get_symmetry_operations(), q3::log::info(), q3::PlanewaveBasis::is_gamma_only(), q3::PlanewaveBasis::number_of_g_vectors(), and number_of_symmetry_operations().

Referenced by q3::PlanewaveKohnShamSCFIterator::initialize_representation().

is_initialized()

bool q3::PlanewaveChargeDensitySymmetrizer::is_initialized ( ) const

inline

Definition at line 270 of file init.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary().

number_of_shells()

int q3::PlanewaveChargeDensitySymmetrizer::number_of_shells ( ) const

inline

Definition at line 273 of file init.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary().

number_of_symmetry_operations()

int q3::PlanewaveChargeDensitySymmetrizer::number_of_symmetry_operations ( ) const

inline

Definition at line 276 of file init.hpp.

Referenced by build_shells(), q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), symmetrize(), and symmetrize_from_g_space().

number_of_systematically_absent_g_vectors()

int q3::PlanewaveChargeDensitySymmetrizer::number_of_systematically_absent_g_vectors ( ) const

inline

G-vectors whose component a screw axis or glide forbids; zero unless the group is polar.

Definition at line 280 of file init.hpp.

symmetrize()

void q3::PlanewaveChargeDensitySymmetrizer::symmetrize ( const PlanewaveBasis &  planewave_basis, std::vector< std::vector< Real > > &  charge_density_real, int  number_of_spin_components  ) const

inline

Definition at line 222 of file init.hpp.

References number_of_symmetry_operations(), q3::PlanewaveBasis::rho_g_to_r(), q3::PlanewaveBasis::rho_r_to_g(), and q3::math::tolerances::zero_vector_magnitude_threshold.

Referenced by q3::PlanewaveKohnShamSCFIterator::symmetrize_density().

symmetrize_from_g_space()

void q3::PlanewaveChargeDensitySymmetrizer::symmetrize_from_g_space ( const PlanewaveBasis &  planewave_basis, std::vector< std::vector< Complex > > &  charge_density_g_components, std::vector< std::vector< Real > > &  charge_density_real, int  number_of_spin_components  ) const

inline

Symmetrize the spin-resolved real-space charge density in place.

Symmetrize charge density given in G-space and produce both symmetrized G-space and R-space outputs with a single G→R FFT.

This avoids the R→G FFT that the real-space interface would require, saving ~100ms per call for large grids. The caller provides the G-space density (typically available from construct_density_from_states or add_augmentation), and receives the symmetrized G-space density in-place plus the symmetrized R-space density in the output parameter.

Definition at line 173 of file init.hpp.

References number_of_symmetry_operations(), q3::PlanewaveBasis::rho_g_to_r(), and q3::math::tolerances::zero_vector_magnitude_threshold.

Referenced by q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::symmetrize_density().

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

• src/layer_4_computation/charge_density/planewave/init.hpp