#include <local_density.hpp>

Inheritance diagram for q3::LocalDensityExchangeCorrelationPotentialCalculator:

Public Member Functions
	LocalDensityExchangeCorrelationPotentialCalculator (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 > &, const std::vector< Complex > &, 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 > &, 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 21 of file local_density.hpp.

Constructor & Destructor Documentation

◆ LocalDensityExchangeCorrelationPotentialCalculator()

q3::LocalDensityExchangeCorrelationPotentialCalculator::LocalDensityExchangeCorrelationPotentialCalculator ( const XCFunctional & exchange_correlation )

inlineexplicit

Definition at line 24 of file local_density.hpp.

Member Function Documentation

◆ evaluate_spin_polarized()

void q3::LocalDensityExchangeCorrelationPotentialCalculator::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 39 of file local_density.hpp.

References q3::XCFunctional::compute_spin().

◆ evaluate_unpolarized()

void q3::LocalDensityExchangeCorrelationPotentialCalculator::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 29 of file local_density.hpp.

References q3::XCFunctional::compute().

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