#include <init.hpp>

Inheritance diagram for q3::IsolatedSystemCorrectionCalculator:

Public Member Functions
virtual	~IsolatedSystemCorrectionCalculator ()=default

virtual IsolatedSystemCorrectionResult	compute (const NormConservingPlanewaveKohnShamSCFState &scf_state) const =0

virtual std::string	name () const =0
	Scheme name as accepted by the input ("none", "makov-payne", ...).

Detailed Description

Definition at line 60 of file init.hpp.

Constructor & Destructor Documentation

◆ ~IsolatedSystemCorrectionCalculator()

virtual q3::IsolatedSystemCorrectionCalculator::~IsolatedSystemCorrectionCalculator ( )

virtualdefault

Member Function Documentation

◆ compute()

virtual IsolatedSystemCorrectionResult q3::IsolatedSystemCorrectionCalculator::compute ( const NormConservingPlanewaveKohnShamSCFState & scf_state ) const

pure virtual

Evaluate the correction on a converged SCF state. Schemes that have geometric preconditions (Makov-Payne: cubic lattice) throw std::runtime_error before touching any density data when violated.

Implemented in q3::NullIsolatedSystemCorrectionCalculator, q3::MakovPayneCorrectionCalculator, and q3::MartynaTuckermanCorrectionCalculator.

◆ name()

virtual std::string q3::IsolatedSystemCorrectionCalculator::name ( ) const

pure virtual

Scheme name as accepted by the input ("none", "makov-payne", ...).

Implemented in q3::MakovPayneCorrectionCalculator, q3::MartynaTuckermanCorrectionCalculator, and q3::NullIsolatedSystemCorrectionCalculator.

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