q3::EwaldStressTensorCalculator Class Reference

#include <ewald.hpp>

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

Detailed Description

Definition at line 27 of file ewald.hpp.

Constructor & Destructor Documentation

EwaldStressTensorCalculator()

q3::EwaldStressTensorCalculator::EwaldStressTensorCalculator ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, StressTensorContributions &  result  )

inline

Definition at line 29 of file ewald.hpp.

Member Function Documentation

compute()

void q3::EwaldStressTensorCalculator::compute ( )

inline

The image loop is sized for a separation in the home cell, and positions outside [0, 1) are legal input; see Crystal::home_cell_separation().

Definition at line 36 of file ewald.hpp.

References q3::Crystal::cell_volume(), q3::PlanewaveBasis::charge_density_energy_cutoff(), q3::compute_phase_factor_conjugate(), q3::Crystal::convert_from_crystal_to_cartesian(), q3::constants::electron_charge_squared_rydberg, q3::StressTensorContributions::ewald, q3::math::tolerances::ewald_convergence_threshold, q3::PlanewaveBasis::first_nonzero_g_index(), q3::PlanewaveBasis::g_vectors(), q3::Crystal::home_cell_separation(), q3::PlanewaveBasis::is_gamma_only(), q3::Crystal::lattice_parameter(), q3::Crystal::lattice_vectors(), q3::Vector3D::norm(), q3::Crystal::number_of_atoms(), q3::PlanewaveBasis::number_of_g_vectors(), q3::math::tolerances::numerical_zero_threshold, q3::constants::pi, q3::Crystal::species_type_index(), q3::constants::two_pi, q3::Crystal::two_pi_over_lattice_parameter_squared(), q3::Crystal::valence_charge(), and q3::math::tolerances::zero_vector_magnitude_threshold.

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/ewald.hpp