DeformationRule

class torch_sim.elastic.DeformationRule(axes, symmetry_handler)

Bases: object

Defines rules for applying deformations based on crystal symmetry.

This class specifies which axes to deform and how to handle symmetry constraints when calculating elastic properties.

Variables:

• axes (list[int]) – List of indices indicating which strain components to consider for the specific crystal symmetry, following Voigt notation: [0=xx, 1=yy, 2=zz, 3=yz, 4=xz, 5=xy]

• symmetry_handler (Callable) – Callable function that constructs the stress-strain relationship matrix according to the crystal symmetry.

Parameters:

• axes (list[int])

• symmetry_handler (Callable)