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

Planewave Fermi energy calculator — operates on PlanewaveKohnShamQuantumSystem. More...

#include <init.hpp>

+ Inheritance diagram for q3::PlanewaveFermiEnergyCalculator:

Public Member Functions

 PlanewaveFermiEnergyCalculator ()=default
 
 PlanewaveFermiEnergyCalculator (PlanewaveKohnShamQuantumSystem &quantum_system, const SmearingScheme *smearing, const execution::PlanewaveExecutionPolicy *execution_policy=nullptr)
 
Real calculate_occupations () override
 Compute occupations and return the Fermi energy.
 
const SmearingScheme * smearing () const
 
bool uses_smearing () const
 Check if this calculator uses smearing.
 
- Public Member Functions inherited from q3::FermiEnergyCalculator
virtual ~FermiEnergyCalculator ()=default
 

Detailed Description

Planewave Fermi energy calculator — operates on PlanewaveKohnShamQuantumSystem.

Definition at line 31 of file init.hpp.

Constructor & Destructor Documentation

◆ PlanewaveFermiEnergyCalculator() [1/2]

q3::PlanewaveFermiEnergyCalculator::PlanewaveFermiEnergyCalculator ( )
default

Default constructor: leaves quantum_system_ unset. calculate_occupations() asserts that it has been set before use.

◆ PlanewaveFermiEnergyCalculator() [2/2]

q3::PlanewaveFermiEnergyCalculator::PlanewaveFermiEnergyCalculator ( PlanewaveKohnShamQuantumSystem &  quantum_system,
const SmearingScheme *  smearing,
const execution::PlanewaveExecutionPolicy *  execution_policy = nullptr 
)
inline

Definition at line 39 of file init.hpp.

Member Function Documentation

◆ calculate_occupations()

Real q3::PlanewaveFermiEnergyCalculator::calculate_occupations ( )
inlineoverridevirtual

Compute occupations and return the Fermi energy.

Implements q3::FermiEnergyCalculator.

Definition at line 47 of file init.hpp.

References q3::PlanewaveKohnShamQuantumSystem::fermi_energy(), and uses_smearing().

Referenced by q3::PlanewaveKohnShamSCFIterator::update_occupations().

◆ smearing()

const SmearingScheme * q3::PlanewaveFermiEnergyCalculator::smearing ( ) const
inline

Definition at line 72 of file init.hpp.

◆ uses_smearing()

bool q3::PlanewaveFermiEnergyCalculator::uses_smearing ( ) const
inline

Check if this calculator uses smearing.

Definition at line 68 of file init.hpp.

References q3::SmearingScheme::uses_smearing().

Referenced by calculate_occupations().

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