crystallography Namespace Reference

Functions
Scalar	misorientation (Rot r1, Rot r2, str orbifold='1')
Rot	move_to_fundamental_zone (Rot r, str orbifold, Rot ref=...)
R2	symmetry (str orbifold, *, torch.dtype dtype=..., torch.device device=..., bool requires_grad=False)

Detailed Description

Crystallography helper routines

Function Documentation

misorientation()

Scalar misorientation	(	Rot	r1,
		Rot	r2,
		str	orbifold = '1' )

Calculate the misorientation of two batches of rotations
:param r1:          First batch of rotations
:param r2:          Second batch of rotations
:param orbifold:    String giving the orbifold notation for the symmetry group
:return:            Batch of misorientation angles in radians

move_to_fundamental_zone()

Rot move_to_fundamental_zone	(	Rot	r,
		str	orbifold,
		Rot	ref = ... )

Move a collection of orientations to a fundemental zone defined by the crystal symmetry
:param r:           Batch of rotations to move to the fundamental zone
:param orbifold:    String giving the orbifold notation for the symmetry group
:param ref:         Reference orientation to define the fundamental zone
:return:            Batch of rotations moved to the fundamental zone

symmetry()

R2 symmetry	(	str	orbifold,
		*	,
		torch.dtype	dtype = ...,
		torch.device	device = ...,
		bool	requires_grad = False )

Return the symmetry operators for a given symmetry group as a batch of rank two tensors

:param orbifold:    String giving the orbifold notation for the symmetry group
:param dtype:       Floating point scalar type used throughout the model.
:param device:      Device on which the model will be evaluated. All parameters, buffers,
    and custom data are synced to the given device.
:param requires_grad: If true, turn on requires_grad in the resulting tensor