Loading...
Searching...
No Matches
Public Member Functions | List of all members
q3::MarzariVanderbiltSmearing Class Reference

Marzari-Vanderbilt ("cold") smearing. More...

#include <marzari_vanderbilt.hpp>

+ Inheritance diagram for q3::MarzariVanderbiltSmearing:

Public Member Functions

 MarzariVanderbiltSmearing (Real smearing_width=0.0)
 
Real entropy_weight (Real x) const override
 Compute the entropy contribution δ(x) weight.
 
std::string name () const override
 
Real occupation (Real x) const override
 Compute the occupation f(x) where x = (E - E_F) / σ.
 
- Public Member Functions inherited from q3::SmearingScheme
 SmearingScheme (Real smearing_width=0.0)
 
virtual ~SmearingScheme ()=default
 
Real smearing_width () const
 Smearing width σ (degauss) in Ry.
 
bool uses_smearing () const
 Whether this scheme uses actual smearing (width > 0).
 

Additional Inherited Members

- Protected Attributes inherited from q3::SmearingScheme
Real smearing_width_
 

Detailed Description

Marzari-Vanderbilt ("cold") smearing.

Definition at line 41 of file marzari_vanderbilt.hpp.

Constructor & Destructor Documentation

◆ MarzariVanderbiltSmearing()

q3::MarzariVanderbiltSmearing::MarzariVanderbiltSmearing ( Real  smearing_width = 0.0)
inlineexplicit

Definition at line 43 of file marzari_vanderbilt.hpp.

Member Function Documentation

◆ entropy_weight()

Real q3::MarzariVanderbiltSmearing::entropy_weight ( Real  x) const
inlineoverridevirtual

Compute the entropy contribution δ(x) weight.

Implements q3::SmearingScheme.

Definition at line 52 of file marzari_vanderbilt.hpp.

References q3::constants::pi.

◆ name()

std::string q3::MarzariVanderbiltSmearing::name ( ) const
inlineoverridevirtual

Implements q3::SmearingScheme.

Definition at line 58 of file marzari_vanderbilt.hpp.

◆ occupation()

Real q3::MarzariVanderbiltSmearing::occupation ( Real  x) const
inlineoverridevirtual

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

Implements q3::SmearingScheme.

Definition at line 46 of file marzari_vanderbilt.hpp.

References q3::constants::pi.

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