q3::PlanewaveEffectiveNonlocalPotential Class Reference

#include <effective_potential_non_local.hpp>

Inheritance diagram for q3::PlanewaveEffectiveNonlocalPotential:

Public Member Functions
	PlanewaveEffectiveNonlocalPotential (const PseudopotentialSet &pseudopotential_set, const AugmentationQTable &augmentation_q_table, const SphericalHarmonicsTable &spherical_harmonics_table, const GauntCoefficientTable &gaunt_table, const std::vector< int > &projector_channels_per_type, const std::vector< std::vector< int > > &projector_to_beta_index, const std::vector< std::vector< int > > &projector_combined_lm_index, const std::vector< std::vector< int > > &projector_angular_momentum)
	~PlanewaveEffectiveNonlocalPotential () override=default
std::vector< std::vector< Real > >	compute (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const std::vector< Complex > &total_potential_g) const override
	Compute the effective D-matrix for all atoms.
Public Member Functions inherited from q3::EffectiveNonlocalPotential
virtual	~EffectiveNonlocalPotential ()=default

Detailed Description

Planewave implementation of the effective D-matrix computation.

Stores ultrasoft-specific dependencies as members and implements the abstract EffectiveNonlocalPotential::compute() interface.

Definition at line 55 of file effective_potential_non_local.hpp.

Constructor & Destructor Documentation

PlanewaveEffectiveNonlocalPotential()

q3::PlanewaveEffectiveNonlocalPotential::PlanewaveEffectiveNonlocalPotential ( const PseudopotentialSet &  pseudopotential_set, const AugmentationQTable &  augmentation_q_table, const SphericalHarmonicsTable &  spherical_harmonics_table, const GauntCoefficientTable &  gaunt_table, const std::vector< int > &  projector_channels_per_type, const std::vector< std::vector< int > > &  projector_to_beta_index, const std::vector< std::vector< int > > &  projector_combined_lm_index, const std::vector< std::vector< int > > &  projector_angular_momentum  )

inline

Definition at line 57 of file effective_potential_non_local.hpp.

~PlanewaveEffectiveNonlocalPotential()

q3::PlanewaveEffectiveNonlocalPotential::~PlanewaveEffectiveNonlocalPotential ( )

overridedefault

Member Function Documentation

compute()

std::vector< std::vector< Real > > q3::PlanewaveEffectiveNonlocalPotential::compute ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, const std::vector< Complex > &  total_potential_g  ) const

inlineoverridevirtual

Compute the effective D-matrix for all atoms.

Implements q3::EffectiveNonlocalPotential.

Definition at line 79 of file effective_potential_non_local.hpp.

References q3::compute_ultrasoft_effective_d_matrix().

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

• src/layer_3_representation/pseudopotential/planewave/ultrasoft/internal/effective_potential_non_local.hpp