q3::LocalPseudopotentialStressTensorCalculator Class Reference

#include <local.hpp>

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

Detailed Description

Definition at line 28 of file local.hpp.

Constructor & Destructor Documentation

LocalPseudopotentialStressTensorCalculator()

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

inline

Definition at line 30 of file local.hpp.

Member Function Documentation

compute()

void q3::LocalPseudopotentialStressTensorCalculator::compute ( )

inline

Use analytical derivative from pre-tabulated V_loc(q) instead of finite-difference with two expensive radial integrals per species.

Definition at line 42 of file local.hpp.

References q3::PlanewaveKohnShamSCFState::charge_density_g, q3::compute_phase_factor(), q3::Crystal::convert_from_crystal_to_cartesian(), q3::PlanewaveBasis::first_nonzero_g_index(), q3::PlanewaveBasis::g_vectors(), q3::NormConservingPlanewaveBasis::interpolate_local_potential_derivative(), q3::PlanewaveBasis::is_gamma_only(), q3::StressTensorContributions::local, q3::NormConservingPlanewaveBasis::local_potential_g(), q3::Crystal::number_of_atoms(), q3::PlanewaveBasis::number_of_g_vectors(), q3::math::tolerances::numerical_zero_threshold, q3::NormConservingPlanewaveBasis::pseudopotential_set(), q3::Crystal::species_type_index(), q3::constants::two_pi, q3::Crystal::two_pi_over_lattice_parameter(), and q3::Crystal::two_pi_over_lattice_parameter_squared().

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/internal/local.hpp