triqs_dft_tools.sumk_dft_tools.SumkDFTTools.calc_mu
- 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.
- Parameters:
- 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)
- Returns:
- mufloat
Value of the chemical potential giving the DFT total charge within specified precision.