#include <init.hpp>

Inheritance diagram for q3::NormConservingPlanewaveEffectivePotential:

Public Member Functions
virtual	~NormConservingPlanewaveEffectivePotential () override=default

	PlanewaveEffectivePotential ()=default

	PlanewaveEffectivePotential (const PlanewaveBasis &basis, int number_of_spin_components)

Public Member Functions inherited from q3::PlanewaveEffectivePotential
	PlanewaveEffectivePotential ()=default

	PlanewaveEffectivePotential (const PlanewaveBasis &basis, int number_of_spin_components)

const PlanewaveBasis &	basis () const

std::vector< Complex > &	charge_density_reciprocal ()

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

std::vector< Complex > &	exchange_correlation_reciprocal_space_data ()

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

int	grid_size () const

void	initialize_kinetic_potential ()

std::vector< std::vector< Real > > &	kinetic_potential_data ()

const std::vector< std::vector< Real > > &	kinetic_potential_data () const

void	log_summary () 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	to_real_space () override

void	to_reciprocal_space () override

Public Member Functions inherited from q3::EffectivePotential
virtual	~EffectivePotential ()=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< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >
virtual	~FFTransformable ()=default

SpinResolvedPotentialGrid &	real_space_representation ()

const SpinResolvedPotentialGrid &	real_space_representation () const

PotentialReciprocalCoefficients &	reciprocal_space_representation ()

const PotentialReciprocalCoefficients &	reciprocal_space_representation () const

Additional Inherited Members
Public Attributes inherited from q3::PlanewaveEffectivePotential
Real	exchange_correlation_energy = 0.0

Real	exchange_correlation_potential_energy = 0.0

Real	hartree_energy = 0.0

Protected Attributes inherited from q3::SpinResolvedEntity
int	number_of_spin_components_ = 1

Protected Attributes inherited from q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >
SpinResolvedPotentialGrid	real_space_data_

PotentialReciprocalCoefficients	reciprocal_space_data_

Detailed Description

NormConservingPlanewaveEffectivePotential — pseudopotential effective potential.

Base class for effective potentials under pseudopotentials in planewave basis. For norm-conserving, this is identical to PlanewaveEffectivePotential since the D-matrix is static. For ultrasoft, it is overridden by UltrasoftPlanewaveEffectivePotential to manage D_eff.

Definition at line 15 of file init.hpp.

Constructor & Destructor Documentation

◆ ~NormConservingPlanewaveEffectivePotential()

virtual q3::NormConservingPlanewaveEffectivePotential::~NormConservingPlanewaveEffectivePotential ( )

overridevirtualdefault

Member Function Documentation

◆ PlanewaveEffectivePotential() [1/2]

q3::PlanewaveEffectivePotential::PlanewaveEffectivePotential ( )

default

◆ PlanewaveEffectivePotential() [2/2]

q3::PlanewaveEffectivePotential::PlanewaveEffectivePotential	(	const PlanewaveBasis &	basis,
		int	number_of_spin_components
	)

inlineexplicit

Definition at line 33 of file init.hpp.

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

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