make_default_configuration

System.make_default_configuration(

self: System,

transformation_matrix_to_super: Annotated[numpy.typing.ArrayLike, numpy.int64, '[3, 3]'],

) → Configuration

Construct a default configuration in a specified supercell

Parameters:

transformation_matrix_to_super (array_like, shape=(3,3), dtype=int) – The transformation matrix, T, relating the superstructure lattice vectors, S, to the unit structure lattice vectors, L, according to S = L @ T, where S and L are shape=(3,3) matrices with lattice vectors as columns.

Returns:

default_configuration – A configuration in the specified supercell, with DoF values expressed in the prim basis, initialized to default values (0 for occupation indices, 0.0 for all global and local DoF components).

Return type:

Configuration