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Public Member Functions | List of all members
q3::NormConservingPlanewaveForceCalculator Class Reference

#include <init.hpp>

Public Member Functions

 NormConservingPlanewaveForceCalculator (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const KPointsGrid &kpoint_grid, const NormConservingPlanewaveKohnShamSCFState &scf_state, const Matrix< Real > &projector_overlap_coefficients)
 
PseudopotentialForceContributions compute ()
 

Detailed Description

Definition at line 34 of file init.hpp.

Constructor & Destructor Documentation

◆ NormConservingPlanewaveForceCalculator()

q3::NormConservingPlanewaveForceCalculator::NormConservingPlanewaveForceCalculator ( const Crystal &  crystal_structure,
const PlanewaveBasis &  planewave_basis,
const KPointsGrid &  kpoint_grid,
const NormConservingPlanewaveKohnShamSCFState &  scf_state,
const Matrix< Real > &  projector_overlap_coefficients 
)
inline

Definition at line 36 of file init.hpp.

Member Function Documentation

◆ compute()

PseudopotentialForceContributions q3::NormConservingPlanewaveForceCalculator::compute ( )
inline

Definition at line 47 of file init.hpp.

References q3::PlanewaveKohnShamSCFState::charge_density_g, q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::UltrasoftForceCalculator::compute(), q3::LocalPseudopotentialForceCalculator::compute(), q3::CoreCorrectionForceCalculator::compute(), q3::Matrix< T >::empty(), q3::PlanewaveKohnShamSCFState::exchange_correlation_potential_g, q3::NormConservingPlanewaveBasis::has_nonlinear_core_correction(), q3::NormConservingPlanewaveKohnShamQuantumSystem::has_ultrasoft(), q3::NormConservingPlanewaveKohnShamSCFState::hubbard_manifolds, q3::Crystal::number_of_atoms(), q3::NormConservingPlanewaveKohnShamQuantumSystem::pseudopotential_basis(), and q3::NormConservingPlanewaveKohnShamSCFState::quantum_system().

Referenced by q3::ForceCalculator::compute_forces().

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