q3::NullIsolatedSystemCorrectionCalculator Class Reference

#include <null.hpp>

Inheritance diagram for q3::NullIsolatedSystemCorrectionCalculator:

Public Member Functions
IsolatedSystemCorrectionResult	compute (const NormConservingPlanewaveKohnShamSCFState &) const override
std::string	name () const override
	Scheme name as accepted by the input ("none", "makov-payne", ...).
Public Member Functions inherited from q3::IsolatedSystemCorrectionCalculator
virtual	~IsolatedSystemCorrectionCalculator ()=default

Detailed Description

Definition at line 19 of file null.hpp.

Member Function Documentation

compute()

IsolatedSystemCorrectionResult q3::NullIsolatedSystemCorrectionCalculator::compute ( const NormConservingPlanewaveKohnShamSCFState &  scf_state ) const

inlineoverridevirtual

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.

Implements q3::IsolatedSystemCorrectionCalculator.

Definition at line 22 of file null.hpp.

name()

std::string q3::NullIsolatedSystemCorrectionCalculator::name ( ) const

inlineoverridevirtual

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

Implements q3::IsolatedSystemCorrectionCalculator.

Definition at line 26 of file null.hpp.

---

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

• src/layer_5_properties/isolated_system_correction/planewave/null.hpp