q3::NormConservingPlanewaveChargeDensity Class Reference

Norm-conserving (and ultrasoft) planewave charge density. More...

#include <init.hpp>

Inheritance diagram for q3::NormConservingPlanewaveChargeDensity:

Public Member Functions
	NormConservingPlanewaveChargeDensity ()=default
	NormConservingPlanewaveChargeDensity (const PlanewaveBasis &basis, int number_of_spin_components, const NormConservingPlanewaveKohnShamQuantumSystem &norm_conserving_quantum_system)
void	initialize_projector_overlap_coefficients (int number_of_atoms, int maximum_projector_channels)
	Initialize the coefficient storage for given number of atoms and max channels.
bool	needs_augmentation () const
const NormConservingPlanewaveKohnShamQuantumSystem &	norm_conserving_quantum_system () const
Matrix< Real > &	projector_overlap_coefficients ()
const Matrix< Real > &	projector_overlap_coefficients () const
void	reset_projector_overlap_coefficients ()
	Reset the projector overlap coefficients to zero.
Public Member Functions inherited from q3::PlanewaveChargeDensity
	PlanewaveChargeDensity ()=default
	PlanewaveChargeDensity (const PlanewaveBasis &basis, int number_of_spin_components)
void	add_band_contribution (int spin_index, Real weight_times_occupation, const Complex *psi_real_space, int real_space_grid_size, Real inverse_cell_volume)
const PlanewaveBasis &	basis () const
Real	cell_volume () const
Real	get_total_charge () const override
int	grid_size () const
std::vector< Real > &	real_space_by_spin_index (int spin_index)
const std::vector< Real > &	real_space_by_spin_index (int spin_index) const
void	reset () override
void	save_smooth_copy ()
void	set_cell_volume (Real volume)
SpinResolvedRealSpaceGrid &	smooth_real_space_data ()
const SpinResolvedRealSpaceGrid &	smooth_real_space_data () const
void	to_real_space () override
void	to_reciprocal_space () override
Public Member Functions inherited from q3::ChargeDensity
virtual	~ChargeDensity ()=default
Public Member Functions inherited from q3::SpinResolvedEntity
virtual	~SpinResolvedEntity ()=default
bool	is_spin_polarized () const
int	number_of_spin_components () const
Public Member Functions inherited from q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >
virtual	~FFTransformable ()=default
SpinResolvedRealSpaceGrid &	real_space_representation ()
const SpinResolvedRealSpaceGrid &	real_space_representation () const
ReciprocalSpaceCoefficients &	reciprocal_space_representation ()
const ReciprocalSpaceCoefficients &	reciprocal_space_representation () const

Additional Inherited Members
Protected Attributes inherited from q3::SpinResolvedEntity
int	number_of_spin_components_ = 1
Protected Attributes inherited from q3::FFTransformable< SpinResolvedRealSpaceGrid, ReciprocalSpaceCoefficients >
SpinResolvedRealSpaceGrid	real_space_data_
ReciprocalSpaceCoefficients	reciprocal_space_data_

Detailed Description

Norm-conserving (and ultrasoft) planewave charge density.

Definition at line 23 of file init.hpp.

Constructor & Destructor Documentation

NormConservingPlanewaveChargeDensity() [1/2]

q3::NormConservingPlanewaveChargeDensity::NormConservingPlanewaveChargeDensity ( )

default

NormConservingPlanewaveChargeDensity() [2/2]

q3::NormConservingPlanewaveChargeDensity::NormConservingPlanewaveChargeDensity ( const PlanewaveBasis &  basis, int  number_of_spin_components, const NormConservingPlanewaveKohnShamQuantumSystem &  norm_conserving_quantum_system  )

inline

Definition at line 26 of file init.hpp.

Member Function Documentation

initialize_projector_overlap_coefficients()

void q3::NormConservingPlanewaveChargeDensity::initialize_projector_overlap_coefficients ( int  number_of_atoms, int  maximum_projector_channels  )

inline

Initialize the coefficient storage for given number of atoms and max channels.

Definition at line 42 of file init.hpp.

References q3::Matrix< T >::assign().

needs_augmentation()

bool q3::NormConservingPlanewaveChargeDensity::needs_augmentation ( ) const

inline

Definition at line 60 of file init.hpp.

References q3::NormConservingPlanewaveKohnShamQuantumSystem::has_ultrasoft().

norm_conserving_quantum_system()

const NormConservingPlanewaveKohnShamQuantumSystem & q3::NormConservingPlanewaveChargeDensity::norm_conserving_quantum_system ( ) const

inline

Definition at line 66 of file init.hpp.

projector_overlap_coefficients() [1/2]

Matrix< Real > & q3::NormConservingPlanewaveChargeDensity::projector_overlap_coefficients ( )

inline

Definition at line 37 of file init.hpp.

projector_overlap_coefficients() [2/2]

const Matrix< Real > & q3::NormConservingPlanewaveChargeDensity::projector_overlap_coefficients ( ) const

inline

Definition at line 34 of file init.hpp.

reset_projector_overlap_coefficients()

void q3::NormConservingPlanewaveChargeDensity::reset_projector_overlap_coefficients ( )

inline

Reset the projector overlap coefficients to zero.

Definition at line 49 of file init.hpp.

References q3::Matrix< T >::cols(), and q3::Matrix< T >::rows().

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

• src/layer_3_representation/charge_density/planewave/pseudopotential/init.hpp