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Public Attributes | List of all members
q3::Occupation Struct Reference

Electronic occupation configuration for a quantum system. More...

#include <occupation.hpp>

Public Attributes

bool is_smeared = false
 Whether smearing is active (fractional occupations).
 
Real number_of_electrons = 0.0
 Total number of electrons.
 
int occupied_bands_per_spin = 0
 Number of occupied bands per spin channel.
 
Real spin_degeneracy = 2.0
 Spin degeneracy factor (2.0 for unpolarized, 1.0 for spin-polarized).
 

Detailed Description

Electronic occupation configuration for a quantum system.

Definition at line 16 of file occupation.hpp.

Member Data Documentation

◆ is_smeared

bool q3::Occupation::is_smeared = false

Whether smearing is active (fractional occupations).

Definition at line 27 of file occupation.hpp.

Referenced by q3::PlanewaveKohnShamQuantumSystem::occupation_configuration().

◆ number_of_electrons

Real q3::Occupation::number_of_electrons = 0.0

Total number of electrons.

Definition at line 18 of file occupation.hpp.

Referenced by q3::PlanewaveKohnShamQuantumSystem::occupation_configuration().

◆ occupied_bands_per_spin

int q3::Occupation::occupied_bands_per_spin = 0

Number of occupied bands per spin channel.

Definition at line 24 of file occupation.hpp.

Referenced by q3::PlanewaveKohnShamQuantumSystem::occupation_configuration().

◆ spin_degeneracy

Real q3::Occupation::spin_degeneracy = 2.0

Spin degeneracy factor (2.0 for unpolarized, 1.0 for spin-polarized).

Definition at line 21 of file occupation.hpp.

Referenced by q3::PlanewaveKohnShamQuantumSystem::occupation_configuration().

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