q3::PlanewaveEffectivePotential Class Reference

Planewave effective potential — stores V(r) on FFT grid. More...

#include <init.hpp>

Inheritance diagram for q3::PlanewaveEffectivePotential:

Public Member Functions
	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

Public Attributes
Real	exchange_correlation_energy = 0.0
Real	exchange_correlation_potential_energy = 0.0
Real	hartree_energy = 0.0

Additional Inherited Members
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

Planewave effective potential — stores V(r) on FFT grid.

Definition at line 28 of file init.hpp.

Constructor & Destructor 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.

References basis(), q3::PlanewaveBasis::fft_rho(), q3::PlanewaveBasis::number_of_g_vectors(), q3::SpinResolvedEntity::number_of_spin_components(), q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::reciprocal_space_data_, and q3::FFTGrid::total_grid_points().

Member Function Documentation

basis()

const PlanewaveBasis & q3::PlanewaveEffectivePotential::basis ( ) const

inline

Definition at line 115 of file init.hpp.

Referenced by PlanewaveEffectivePotential().

charge_density_reciprocal() [1/2]

std::vector< Complex > & q3::PlanewaveEffectivePotential::charge_density_reciprocal ( )

inline

Definition at line 107 of file init.hpp.

charge_density_reciprocal() [2/2]

const std::vector< Complex > & q3::PlanewaveEffectivePotential::charge_density_reciprocal ( ) const

inline

Definition at line 110 of file init.hpp.

exchange_correlation_reciprocal_space_data() [1/2]

std::vector< Complex > & q3::PlanewaveEffectivePotential::exchange_correlation_reciprocal_space_data ( )

inline

Definition at line 79 of file init.hpp.

exchange_correlation_reciprocal_space_data() [2/2]

const std::vector< Complex > & q3::PlanewaveEffectivePotential::exchange_correlation_reciprocal_space_data ( ) const

inline

Definition at line 82 of file init.hpp.

grid_size()

int q3::PlanewaveEffectivePotential::grid_size ( ) const

inline

Definition at line 118 of file init.hpp.

References q3::PlanewaveBasis::fft_rho(), and q3::FFTGrid::total_grid_points().

Referenced by log_summary().

initialize_kinetic_potential()

void q3::PlanewaveEffectivePotential::initialize_kinetic_potential ( )

inline

Definition at line 93 of file init.hpp.

References q3::PlanewaveBasis::fft_rho(), q3::SpinResolvedEntity::number_of_spin_components_, and q3::FFTGrid::total_grid_points().

kinetic_potential_data() [1/2]

std::vector< std::vector< Real > > & q3::PlanewaveEffectivePotential::kinetic_potential_data ( )

inline

Definition at line 87 of file init.hpp.

kinetic_potential_data() [2/2]

const std::vector< std::vector< Real > > & q3::PlanewaveEffectivePotential::kinetic_potential_data ( ) const

inline

Definition at line 90 of file init.hpp.

log_summary()

void q3::PlanewaveEffectivePotential::log_summary ( ) const

inline

Definition at line 123 of file init.hpp.

References exchange_correlation_energy, grid_size(), hartree_energy, q3::log::info(), and q3::SpinResolvedEntity::number_of_spin_components_.

real_space_by_spin_index() [1/2]

std::vector< Real > & q3::PlanewaveEffectivePotential::real_space_by_spin_index ( int  spin_index )

inline

Definition at line 47 of file init.hpp.

References q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::real_space_data_.

real_space_by_spin_index() [2/2]

const std::vector< Real > & q3::PlanewaveEffectivePotential::real_space_by_spin_index ( int  spin_index ) const

inline

Definition at line 50 of file init.hpp.

References q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::real_space_data_.

to_real_space()

void q3::PlanewaveEffectivePotential::to_real_space ( )

inlineoverridevirtual

Implements q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >.

Definition at line 72 of file init.hpp.

References q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::reciprocal_space_data_, and q3::PlanewaveBasis::rho_g_to_r().

to_reciprocal_space()

void q3::PlanewaveEffectivePotential::to_reciprocal_space ( )

inlineoverridevirtual

Implements q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >.

Definition at line 55 of file init.hpp.

References q3::PlanewaveBasis::fft_rho(), q3::SpinResolvedEntity::number_of_spin_components_, q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::real_space_data_, q3::FFTransformable< SpinResolvedPotentialGrid, PotentialReciprocalCoefficients >::reciprocal_space_data_, q3::PlanewaveBasis::rho_r_to_g(), and q3::FFTGrid::total_grid_points().

Member Data Documentation

exchange_correlation_energy

Real q3::PlanewaveEffectivePotential::exchange_correlation_energy = 0.0

Definition at line 103 of file init.hpp.

Referenced by log_summary().

exchange_correlation_potential_energy

Real q3::PlanewaveEffectivePotential::exchange_correlation_potential_energy = 0.0

Definition at line 104 of file init.hpp.

hartree_energy

Real q3::PlanewaveEffectivePotential::hartree_energy = 0.0

Definition at line 102 of file init.hpp.

Referenced by log_summary().

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

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