SumkDFTTools.calc_mu(precision=0.01, broadening=None, delta=0.5, max_loops=100, method='dichotomy', beta=None)

Searches for the chemical potential that gives the DFT total charge.

precisionfloat, optional

A desired precision of the resulting total charge.

broadeningfloat, optional

Imaginary shift for the axis along which the real-axis GF is calculated. If not provided, broadening will be set to double of the distance between mesh points in ‘mesh’. Only relevant for real-frequency GF.

max_loopsint, optional

Number of dichotomy loops maximally performed.

methodstring, optional
Type of optimization used:
  • dichotomy: usual bisection algorithm from the TRIQS library

  • newton: newton method, faster convergence but more unstable

  • brent: finds bounds and proceeds with hyperbolic brent method, a compromise between speed and ensuring convergence

betafloat, optional, default = broadening

when using MeshReFreq this determines the temperature for the Fermi function smearing when integrating G(w). If not given broadening will be used (converted to beta)


Value of the chemical potential giving the DFT total charge within specified precision.