q3::GradientCorrectedExchangeCorrelationPotentialCalculator Class Reference

#include <gradient_corrected.hpp>

Inheritance diagram for q3::GradientCorrectedExchangeCorrelationPotentialCalculator:

Public Member Functions
	GradientCorrectedExchangeCorrelationPotentialCalculator (const PlanewaveBasis &planewave_basis, const Crystal &crystal_structure, const XCFunctional &exchange_correlation)
void	evaluate_spin_polarized (const std::vector< Real > &exchange_correlation_density_up, const std::vector< Real > &exchange_correlation_density_down, const std::vector< Complex > &exchange_correlation_density_up_g, const std::vector< Complex > &exchange_correlation_density_down_g, std::vector< Real > &exchange_correlation_potential_up, std::vector< Real > &exchange_correlation_potential_down, std::vector< Real > &exchange_correlation_energy_density) const override
	Fill per-spin V_xc and the energy density for an LSDA density pair.
void	evaluate_unpolarized (const std::vector< Real > &exchange_correlation_density, const std::vector< Complex > &exchange_correlation_density_g, std::vector< Real > &exchange_correlation_potential, std::vector< Real > &exchange_correlation_energy_density) const override
	Fill V_xc and the energy density for a spin-unpolarized density.
Public Member Functions inherited from q3::ExchangeCorrelationPotentialCalculator
virtual	~ExchangeCorrelationPotentialCalculator ()=default

Detailed Description

Definition at line 31 of file gradient_corrected.hpp.

Constructor & Destructor Documentation

GradientCorrectedExchangeCorrelationPotentialCalculator()

q3::GradientCorrectedExchangeCorrelationPotentialCalculator::GradientCorrectedExchangeCorrelationPotentialCalculator ( const PlanewaveBasis &  planewave_basis, const Crystal &  crystal_structure, const XCFunctional &  exchange_correlation  )

inline

Definition at line 34 of file gradient_corrected.hpp.

Member Function Documentation

evaluate_spin_polarized()

void q3::GradientCorrectedExchangeCorrelationPotentialCalculator::evaluate_spin_polarized ( const std::vector< Real > &  exchange_correlation_density_up, const std::vector< Real > &  exchange_correlation_density_down, const std::vector< Complex > &  exchange_correlation_density_up_g, const std::vector< Complex > &  exchange_correlation_density_down_g, std::vector< Real > &  exchange_correlation_potential_up, std::vector< Real > &  exchange_correlation_potential_down, std::vector< Real > &  exchange_correlation_energy_density  ) const

inlineoverridevirtual

Fill per-spin V_xc and the energy density for an LSDA density pair.

Implements q3::ExchangeCorrelationPotentialCalculator.

Definition at line 82 of file gradient_corrected.hpp.

References q3::XCFunctional::compute_gradient_corrected_spin(), q3::PlanewaveBasis::fft_rho(), and q3::FFTGrid::local_grid_points().

evaluate_unpolarized()

void q3::GradientCorrectedExchangeCorrelationPotentialCalculator::evaluate_unpolarized ( const std::vector< Real > &  exchange_correlation_density, const std::vector< Complex > &  exchange_correlation_density_g, std::vector< Real > &  exchange_correlation_potential, std::vector< Real > &  exchange_correlation_energy_density  ) const

inlineoverridevirtual

Fill V_xc and the energy density for a spin-unpolarized density.

Implements q3::ExchangeCorrelationPotentialCalculator.

Definition at line 43 of file gradient_corrected.hpp.

References q3::XCFunctional::compute_gradient_corrected(), q3::PlanewaveBasis::fft_rho(), and q3::FFTGrid::local_grid_points().

---

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

• src/layer_4_computation/effective_potential/planewave/internal/exchange_correlation_potential/gradient_corrected.hpp