gem.lattice.Lattice.fit_mu

Lattice.fit_mu(n_target, Fragments_list, T=0.0, mu_old=0.0, mode='qp', ntol=0.0001, Tsmearing=0.0)

Procedure to determine the chemical potential that achieves a target filling using either the quasiparticle or the fragment method.

Parameters:

• n_target – float. Target filling.

• Fragments_list – List of Fragment objects that contain the self-energies.

• T – float, optional. Electronic temperature (default: 0.0).

• mu_old – float, optional. Previous chemical potential, to help the search (default: 0.0).

• mode – str, optional. Mode of fitting (‘qp’ for quasiparticle, ‘imp’ for impurity/fragment) (default: ‘qp’).

• ntol – float, optional. Tolerance on the filling for convergence (default: 1e-4).

• Tsmearing – float, optional. Temperature for smearing while doing zero temperature calculations (default: 0.0).