dxtb.config.ConfigFermi

class dxtb.config.ConfigFermi(*, etemp=300.0, maxiter=200, thresh=None, partition=0, device=device(type='cpu'), dtype=torch.float32)

Bases: object

Configuration for fermi smearing.

Methods

info	Return a dictionary with the Fermi smearing configuration.

Attributes

etemp	Electronic temperature (in a.u.) for Fermi smearing.
maxiter	Maximum number of iterations for Fermi smearing.
thresh	Float data type dependent threshold for Fermi iterations.
partition	Partitioning scheme for electronic free energy.
device	Device for calculations.
dtype	Data type for calculations.

Parameters:

• etemp (float | int)

• maxiter (int)

• thresh (float | int | None)

• partition (int)

• device (device)

• dtype (dtype)

info()

Return a dictionary with the Fermi smearing configuration.

Return type:

dict[str, dict[str, None | float | int | str]]

Returns:

Dictionary with the Fermi smearing configuration.

Return type:

dict[str, dict[str, float | int | str]]

device: device

Device for calculations.

dtype: dtype

Data type for calculations.

etemp: float | int

Electronic temperature (in a.u.) for Fermi smearing.

maxiter: int

Maximum number of iterations for Fermi smearing.

partition: int

Partitioning scheme for electronic free energy.

thresh: float | int | None

Float data type dependent threshold for Fermi iterations.