q3::SmearingScheme Class Reference

Abstract interface for electronic smearing schemes. More...

#include <init.hpp>

Inheritance diagram for q3::SmearingScheme:

Public Member Functions
	SmearingScheme (Real smearing_width=0.0)
virtual	~SmearingScheme ()=default
virtual Real	entropy_weight (Real x) const =0
	Compute the entropy contribution δ(x) weight.
virtual std::string	name () const =0
virtual Real	occupation (Real x) const =0
	Compute the occupation f(x) where x = (E - E_F) / σ.
Real	smearing_width () const
	Smearing width σ (degauss) in Ry.
bool	uses_smearing () const
	Whether this scheme uses actual smearing (width > 0).

Protected Attributes
Real	smearing_width_

Detailed Description

Abstract interface for electronic smearing schemes.

Definition at line 19 of file init.hpp.

Constructor & Destructor Documentation

SmearingScheme()

q3::SmearingScheme::SmearingScheme ( Real  smearing_width = 0.0 )

inlineexplicit

Definition at line 21 of file init.hpp.

~SmearingScheme()

virtual q3::SmearingScheme::~SmearingScheme ( )

virtualdefault

Member Function Documentation

entropy_weight()

virtual Real q3::SmearingScheme::entropy_weight ( Real  x ) const

pure virtual

Compute the entropy contribution δ(x) weight.

Implemented in q3::FermiDiracSmearing, q3::GaussianSmearing, q3::MarzariVanderbiltSmearing, q3::MethfesselPaxtonSmearing, and q3::FixedOccupation.

Referenced by q3::PlanewaveKohnShamEnergyCalculator::compute_smearing_entropy().

name()

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

pure virtual

Implemented in q3::FermiDiracSmearing, q3::FixedOccupation, q3::GaussianSmearing, q3::MarzariVanderbiltSmearing, and q3::MethfesselPaxtonSmearing.

occupation()

virtual Real q3::SmearingScheme::occupation ( Real  x ) const

pure virtual

Compute the occupation f(x) where x = (E - E_F) / σ.

Implemented in q3::FermiDiracSmearing, q3::FixedOccupation, q3::GaussianSmearing, q3::MarzariVanderbiltSmearing, and q3::MethfesselPaxtonSmearing.

smearing_width()

Real q3::SmearingScheme::smearing_width ( ) const

inline

Smearing width σ (degauss) in Ry.

Definition at line 33 of file init.hpp.

References smearing_width_.

Referenced by q3::PlanewaveKohnShamEnergyCalculator::compute_smearing_entropy().

uses_smearing()

bool q3::SmearingScheme::uses_smearing ( ) const

inline

Whether this scheme uses actual smearing (width > 0).

Definition at line 38 of file init.hpp.

References smearing_width_, and q3::math::tolerances::smearing_width_threshold.

Referenced by q3::PlanewaveKohnShamEnergyCalculator::compute_smearing_entropy(), and q3::PlanewaveFermiEnergyCalculator::uses_smearing().

Member Data Documentation

smearing_width_

Real q3::SmearingScheme::smearing_width_

protected

Definition at line 43 of file init.hpp.

Referenced by smearing_width(), and uses_smearing().

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

• src/layer_4_computation/iterator/internal/smearing/init.hpp