q3::UltrasoftAugmentationStressTensorCalculator Class Reference

#include <augmentation.hpp>

Public Member Functions
	UltrasoftAugmentationStressTensorCalculator (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const NormConservingPlanewaveKohnShamQuantumSystem &quantum_system, const std::vector< std::vector< Complex > > &potential_g_by_spin, const std::vector< Matrix< Real > > &coefficients_by_spin, StressTensorContributions &result)
void	compute ()

Detailed Description

Definition at line 48 of file augmentation.hpp.

Constructor & Destructor Documentation

UltrasoftAugmentationStressTensorCalculator()

q3::UltrasoftAugmentationStressTensorCalculator::UltrasoftAugmentationStressTensorCalculator ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, const NormConservingPlanewaveKohnShamQuantumSystem &  quantum_system, const std::vector< std::vector< Complex > > &  potential_g_by_spin, const std::vector< Matrix< Real > > &  coefficients_by_spin, StressTensorContributions &  result  )

inline

Definition at line 50 of file augmentation.hpp.

Member Function Documentation

compute()

void q3::UltrasoftAugmentationStressTensorCalculator::compute ( )

inline

Symmetrized once over the spin-summed tensor rather than per channel. Symmetrization is linear, so the two are identical; doing it here keeps the accumulation loop free of it.

Definition at line 64 of file augmentation.hpp.

References q3::StressTensorContributions::augmentation, and q3::NormConservingPlanewaveKohnShamQuantumSystem::has_ultrasoft().

Referenced by q3::NormConservingPlanewaveStressTensorCalculator::compute().

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

• src/layer_5_properties/stress_tensor/planewave/pseudopotential/ultrasoft/internal/augmentation.hpp