Enumerate

Tools for exhaustive enumeration of symmetrically distinct supercell matrices.

enumerate_supercell_matrices(size, symmops, tol=1e-05)

Generate all symmetrically distinct supercell matrices of a given size.

Matrices are given in Hermite normal form following the following work:

• https://link.aps.org/doi/10.1103/PhysRevB.77.224115

• https://link.aps.org/doi/10.1103/PhysRevB.80.014120

Parameters:

• size (int) – size of the supercell in multiples of the primitive cell

• symmops (list of SymmOps) – symmetry operations

• tol (float) – optional tolerance for checking if a matrix is symmetrically distinct

Returns:

list of supercell matrices with given size

Return type:

list of ndarray