q3::StressTensorContributions Struct Reference

Per-contribution stress tensor breakdown (kbar after conversion). More...

#include <contributions.hpp>

Public Attributes
Real	augmentation [3][3] {}
Real	core_correction [3][3] {}
Real	dispersion [3][3] {}
Real	ewald [3][3] {}
Real	exchange_correlation [3][3] {}
Real	hartree [3][3] {}
Real	hubbard [3][3] {}
Real	kinetic [3][3] {}
Real	local [3][3] {}
Real	nonlocal [3][3] {}

Detailed Description

Per-contribution stress tensor breakdown (kbar after conversion).

Definition at line 33 of file contributions.hpp.

Member Data Documentation

augmentation

Real q3::StressTensorContributions::augmentation[3][3] {}

Definition at line 41 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::UltrasoftAugmentationStressTensorCalculator::compute(), q3::compute_stress(), q3::merge_augmentation_into_nonlocal(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

core_correction

Real q3::StressTensorContributions::core_correction[3][3] {}

Definition at line 40 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::CoreCorrectionStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

dispersion

Real q3::StressTensorContributions::dispersion[3][3] {}

Definition at line 43 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

ewald

Real q3::StressTensorContributions::ewald[3][3] {}

Definition at line 37 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::EwaldStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

exchange_correlation

Real q3::StressTensorContributions::exchange_correlation[3][3] {}

Definition at line 36 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::ExchangeCorrelationStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

hartree

Real q3::StressTensorContributions::hartree[3][3] {}

Definition at line 35 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::HartreeStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

hubbard

Real q3::StressTensorContributions::hubbard[3][3] {}

Definition at line 42 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::HubbardStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

kinetic

Real q3::StressTensorContributions::kinetic[3][3] {}

Definition at line 34 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::KineticStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

local

Real q3::StressTensorContributions::local[3][3] {}

Definition at line 38 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::LocalPseudopotentialStressTensorCalculator::compute(), q3::compute_stress(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

nonlocal

Real q3::StressTensorContributions::nonlocal[3][3] {}

Definition at line 39 of file contributions.hpp.

Referenced by q3::assemble_total_stress_and_log(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::compute_stress(), q3::merge_augmentation_into_nonlocal(), q3::SelfConsistentFieldFlavor::record_stress(), and q3::symmetrize_stress_contributions().

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

• src/layer_5_properties/stress_tensor/planewave/contributions.hpp