#include <exchange_correlation.hpp>

Inheritance diagram for q3::PseudopotentialExchangeCorrelationStressTensorCalculator:

Public Member Functions
	PseudopotentialExchangeCorrelationStressTensorCalculator (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const NormConservingPlanewaveBasis &pseudopotential_basis, const NormConservingPlanewaveKohnShamSCFState &scf_state, StressTensorContributions &result)

Public Member Functions inherited from q3::ExchangeCorrelationStressTensorCalculator
	ExchangeCorrelationStressTensorCalculator (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const NormConservingPlanewaveKohnShamSCFState &scf_state, StressTensorContributions &result)

virtual	~ExchangeCorrelationStressTensorCalculator ()=default

void	compute ()

Public Member Functions inherited from q3::ExchangeCorrelationStressDensitySource
virtual	~ExchangeCorrelationStressDensitySource ()=default

Protected Member Functions
std::vector< Complex >	build_spin_charge_density_g (int spin_index) const override

std::vector< Complex >	build_total_charge_density_g () const override

Additional Inherited Members
Protected Attributes inherited from q3::ExchangeCorrelationStressTensorCalculator
const Crystal &	crystal_structure_

const PlanewaveBasis &	planewave_basis_

StressTensorContributions &	result_

const NormConservingPlanewaveKohnShamSCFState &	scf_state_

Detailed Description

Definition at line 25 of file exchange_correlation.hpp.

Constructor & Destructor Documentation

◆ PseudopotentialExchangeCorrelationStressTensorCalculator()

q3::PseudopotentialExchangeCorrelationStressTensorCalculator::PseudopotentialExchangeCorrelationStressTensorCalculator	(	const Crystal &	crystal_structure,
		const PlanewaveBasis &	planewave_basis,
		const NormConservingPlanewaveBasis &	pseudopotential_basis,
		const NormConservingPlanewaveKohnShamSCFState &	scf_state,
		StressTensorContributions &	result
	)

inline

Definition at line 28 of file exchange_correlation.hpp.

Member Function Documentation

◆ build_spin_charge_density_g()

std::vector< Complex > q3::PseudopotentialExchangeCorrelationStressTensorCalculator::build_spin_charge_density_g ( int spin_index ) const

inlineoverrideprotectedvirtual

Build the per-spin charge density including NLCC core charge. The core charge carries no net moment, so it is split evenly across the two spin channels (preserving core_up + core_down = core_total).

Reimplemented from q3::ExchangeCorrelationStressTensorCalculator.

Definition at line 60 of file exchange_correlation.hpp.

References q3::ExchangeCorrelationStressTensorCalculator::build_spin_charge_density_g(), and q3::NormConservingPlanewaveBasis::core_charge_density_reciprocal().