dft.stress

Finite-difference stress diagnostics for orthorhombic DFT cells.

import mlx_atomistic.dft.stress

Classes

`StressResult`

class StressResult
    def __init__(stress: mx.array, pressure: float, displacement: float, samples: tuple[dict, ...])

Diagonal orthorhombic stress estimate.

Parameters

Name	Type	Default	Description
`stress`	`mx.array`
`pressure`	`float`
`displacement`	`float`
`samples`	`tuple[dict, ...]`

Methods

`to_dict`

def to_dict() -> dict

Return a JSON-safe stress summary.

Returns

dict

Functions

`finite_difference_stress`

def finite_difference_stress(system: DFTSystem, *, config: SCFConfig | None = None, xc_functional: ExchangeCorrelationFunctional | None = None, displacement: float = 0.001) -> StressResult

Estimate diagonal stress by finite-differencing orthorhombic cell lengths.

Parameters

Name	Type	Default
`system`	`DFTSystem`
`config`	`SCFConfig \| None`	`None`
`xc_functional`	`ExchangeCorrelationFunctional \| None`	`None`
`displacement`	`float`	`0.001`

Returns

StressResult