qimpy.symmetries.LabeledPositions

class LabeledPositions(positions, scalars, vectors=None, pseudovectors=None)

Bases: NamedTuple

Fractional coordinates with labels for symmetry detection.

Parameters:

  • positions (Tensor) –

  • scalars (Tensor) –

  • vectors (Tensor | None) –

  • pseudovectors (Tensor | None) –

__init__()

Methods

__init__

count

Return number of occurrences of value.

index

Return first index of value.

Attributes

positions

fractional coordinates of points (N x 3)

pseudovectors

pseudovector labels (Npv x N x 3)

scalars

scalar labels (Ns x N)

vectors

vector labels (Nv x N x 3)
positions: Tensor

fractional coordinates of points (N x 3)

pseudovectors: Tensor | None

pseudovector labels (Npv x N x 3)

scalars: Tensor

scalar labels (Ns x N)

vectors: Tensor | None

vector labels (Nv x N x 3)