Symmetry

class dft.Symmetry(hdf_file, subgroup=None)

This class provides the routines for applying symmetry operations for the k sums. It contains the permutations of the atoms in the unit cell, and the corresponding rotational matrices for each symmetry operation.

__init__(hdf_file, subgroup=None)

Initialises the class.

Parameters:

hdf_file : string

Base name of the hdf5 archive with the symmetry data.

subgroup : string, optional

Name of subgroup storing correlated-shell symmetry data. If not given, it is assumed that the data is stored at the root of the hdf5 archive.

symmetrize(obj)

Symmetrizes a given object.

Parameters:

obj : list

object to symmetrize. It has to be given as list, where its length is determined by the number of equivalent members of the object. Two types of objects are supported:

• BlockGf : list of Green’s functions,
• Matrices : The format is taken from density matrices as obtained from Green’s functions (DictType).

Returns:

symm_obj : list

Symmetrized object, of the same type as input object.