dft.mixing

Density mixers for the DFT SCF loop.

import mlx_atomistic.dft.mixing

Classes

LinearMixer

class LinearMixer
    def __init__(beta: float = 0.35, name: str = 'linear')

Simple linear density mixing.

Parameters

Name	Type	Default	Description
beta	float	0.35
name	str	'linear'

Methods

metadata

def metadata() -> dict[str, float | int | str]

Return JSON-safe mixer metadata.

Returns

• dict[str, float | int | str]

mix

def mix(current: mx.array, target: mx.array) -> mx.array

Return a mixed density.

Parameters

Name	Type	Default	Description
current	mx.array
target	mx.array

Returns

• mx.array

reset

def reset() -> None

Reset mixer state.

Returns

• None

PulayDIISMixer

class PulayDIISMixer
    def __init__(beta: float = 0.35, history_size: int = 6, regularization: float = 1e-10, name: str = 'pulay-diis')

Pulay DIIS mixer for density residuals.

Parameters

Name	Type	Default	Description
beta	float	0.35
history_size	int	6
regularization	float	1e-10
name	str	'pulay-diis'

Methods

metadata

def metadata() -> dict[str, float | int | str | Sequence[float]]

Return JSON-safe mixer metadata.

Returns

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

mix

def mix(current: mx.array, target: mx.array) -> mx.array

Return a DIIS-mixed density, falling back to linear mixing early on.

Parameters

Name	Type	Default	Description
current	mx.array
target	mx.array

Returns

• mx.array

reset

def reset() -> None

Clear DIIS history.

Returns

• None