q3::HartreeStressTensorCalculator Class Reference

#include <hartree.hpp>

Public Member Functions
	HartreeStressTensorCalculator (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const NormConservingPlanewaveKohnShamSCFState &scf_state, StressTensorContributions &result)
void	compute ()

Detailed Description

Definition at line 23 of file hartree.hpp.

Constructor & Destructor Documentation

HartreeStressTensorCalculator()

q3::HartreeStressTensorCalculator::HartreeStressTensorCalculator ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, const NormConservingPlanewaveKohnShamSCFState &  scf_state, StressTensorContributions &  result  )

inline

Definition at line 25 of file hartree.hpp.

Member Function Documentation

compute()

void q3::HartreeStressTensorCalculator::compute ( )

inline

Definition at line 34 of file hartree.hpp.

References q3::Crystal::cell_volume(), q3::PlanewaveKohnShamSCFState::charge_density_g, q3::constants::electron_charge_squared_rydberg, q3::NormConservingPlanewaveKohnShamSCFState::energies(), q3::PlanewaveBasis::first_nonzero_g_index(), q3::constants::four_pi, q3::PlanewaveBasis::g_vectors(), q3::StressTensorContributions::hartree, q3::KohnShamEnergies::hartree_energy, q3::PlanewaveBasis::is_gamma_only(), q3::PlanewaveBasis::number_of_g_vectors(), q3::math::tolerances::numerical_zero_threshold, and q3::Crystal::two_pi_over_lattice_parameter_squared().

Referenced by q3::compute_stress().

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

• src/layer_5_properties/stress_tensor/planewave/internal/hartree.hpp