SumkDFTTools.partial_charges(mu=None, with_Sigma=True, with_dc=True)[source]

Calculates the orbitally-resolved density matrix for all the orbitals considered in the input, consistent with the definition of Wien2k. Hence, (possibly non-orthonormal) projectors have to be provided in the partial projectors subgroup of the hdf5 archive.

with_Sigmaboolean, optional

If True, the self energy is used for the calculation. If false, partial charges are calculated without self-energy correction.

mudouble, optional

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

with_dcboolean, optional

If True the double counting correction is used.

dens_matlist of numpy array

A list of density matrices projected to all shells provided in the input.