Cubic Elastic Deformation¶

CubicElasticConstantsDeformationTransformation ¶

CubicElasticConstantsDeformationTransformation(
    delta_max: float = 0.05, step_size: float = 0.01
)

Generates deformed structures for cubic elastic constant calculations.

Distortion magnitudes are set by a range of delta values, from -delta_max to delta_max in steps of step_size.

Initializes the CubicElasticConstantsDeformationTransformation object.

Parameters:

Name	Type	Description	Default
`delta_max`	`float`	The maximum delta value for the distortions. Defaults to 0.05.	`0.05`
`step_size`	`float`	The step size for the delta values. Defaults to 0.01.	`0.01`

apply_transformation(
    structure: Structure,
) -> dict[str, dict[float, Structure]]

Generate distorted structures for elastic constant calculations.

Parameters:

Name	Type	Description	Default
`structure`	`Structure`	The input structure to be distorted.	required

Returns:

Type	Description
`dict[str, dict[float, Structure]]`	dict[str, dict[float, Structure]]: Dictionary with keys: - `uniform`: Dictionary mapping delta values to uniformly distorted structures. - `orthorhombic`: Dictionary mapping delta values to orthorhombically distorted structures. - `monoclinic`: Dictionary mapping delta values to monoclinically distorted structures.