triqs_dft_tools.converters.wien2k.Wien2kConverter.det_shell_equivalence

Wien2kConverter.det_shell_equivalence(corr_shells)

Determine the equivalence of correlated shells.

Parameters:

corr_shells : list of dicts

See documentation of necessary hdf5 elements.

Returns:

n_inequiv_shells : integer

Number of inequivalent shells.

corr_to_inequiv : list

Mapping between correlated shell index and inequivalent shell index. corr_to_inequiv(i_corr_shells) = i_inequiv_shells

inequiv_to_corr : list

Mapping between inequivalent shell index and correlated shell index. inequiv_to_corr(i_inequiv_shells) = i_corr_shells