principia_materia.translation_group.minimum_supercell module

principia_materia.translation_group.minimum_supercell.get_minimum_supercell(qpoints, dim=3)

Find the minimum supercell that accommodates the input qpoints.

The algorithm is described in Section III.B of paper Phys. Rev. B 100, 014303 (2019).

Parameters:

• qpoints (1-D or 2-D array of Fraction, shape(dim, ) or shape(N, dim)) – Q-points for the supercell to accommodate.

• dim (integer, optional, default to 3) – Dimension of the space.

• optimize (..)

• supercell. (.. Whether to optimize found)

Returns:

supa – Found supercell that accommodates the input qpoints.

Return type:

array of integer