triqs_dft_tools.sumk_dft_tools.SumkDFTTools.occupations

SumkDFTTools.occupations(mu=None, with_Sigma=True, with_dc=True, save_occ=True)

Calculates the band resolved density matrices (occupations) from the Matsubara frequency self-energy.

Parameters:

mu : double, optional

Chemical potential, overrides the one stored in the hdf5 archive.

with_Sigma : boolean, optional

If True, the self energy is used for the calculation. If false, the DOS is calculated without self energy.

with_dc : boolean, optional

If True the double counting correction is used.

save_occ : boolean, optional

If True, saves the band resolved density matrix in misc_data.

save_to_file : boolean, optional

If True, text files with the calculated data will be created.

Returns:

occik : Dict of numpy arrays

Contains the band-resolved density matrices per k-point.