5.16.1. occupations.Occupations

class eminus.occupations.Occupations(_Nelec: int = 0, _Nspin: int = 0, _spin: float = 0, _charge: int = 0, _Nstate: int = 0, _Nempty: int = 0, _Nk: int = 1, _bands: int = 0, _smearing: float = 0, is_filled: bool = False)

Occupations class to save electronic state information in one place.

The attribute Nelec has to be given first after instantiation.

Methods

fill([f, magnetization])	Fill the states of the object.
kernel([f, magnetization])	Fill the states of the object.
smear(epsilon)	Update fillings according to a Fermi distribution.

Attributes

F	Diagonal matrices of f per k-point and spin.
Nelec	Number of electrons.
Nempty	Number of empty states.
Nk	Number of k-points.
Nspin	Number of spin states.
Nstate	Number of states.
bands	Total number of bands.
charge	System charge.
f	Occupation numbers per state.
is_filled	Determines the Occupations object fill status.
magnetization	Magnetization from occupation numbers.
multiplicity	Multiplicity, i.e., 2S+1.
smearing	Smearing width in Hartree.
spin	Number of unpaired electrons.
wk	k-point weights.

fill(f=None, magnetization=None)

Fill the states of the object.

Keyword Arguments:

• f – Fillings.

• magnetization – Magnetization.

kernel(f=None, magnetization=None)

Fill the states of the object.

Keyword Arguments:

• f – Fillings.

• magnetization – Magnetization.

smear(epsilon)

Update fillings according to a Fermi distribution.

Parameters:

epsilon – Eigenenergies.

Returns:

Efermi – Fermi energy.

property F

Diagonal matrices of f per k-point and spin.

property Nelec

Number of electrons.

property Nempty

Number of empty states.

property Nk

Number of k-points.

property Nspin

Number of spin states.

property Nstate

Number of states.

property bands

Total number of bands.

property charge

System charge.

property f

Occupation numbers per state.

is_filled: bool = False

Determines the Occupations object fill status.

property magnetization

Magnetization from occupation numbers.

property multiplicity

Multiplicity, i.e., 2S+1.

property smearing

Smearing width in Hartree.

property spin

Number of unpaired electrons.

property wk

k-point weights.