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sum_k.calc_mu exposes dichotomy parameter max_loops

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Default behavior unchanged
This commit is contained in:
mmerkel 2020-10-30 18:58:57 +01:00
parent b0b2a64286
commit 1fa2376a99
1 changed files with 4 additions and 2 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -1939,7 +1939,7 @@ class SumkDFT(object):
""" """
self.chemical_potential = mu self.chemical_potential = mu
def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None, delta=0.5): def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None, delta=0.5, max_loops=100):
r""" r"""
Searches for the chemical potential that gives the DFT total charge. Searches for the chemical potential that gives the DFT total charge.
A simple bisection method is used. A simple bisection method is used.
@ -1955,6 +1955,8 @@ class SumkDFT(object):
Imaginary shift for the axis along which the real-axis GF is calculated. 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'. If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF. Only relevant for real-frequency GF.
max_loops : int, optional
Number of dichotomy loops maximally performed.
Returns Returns
------- -------
@ -1969,7 +1971,7 @@ class SumkDFT(object):
self.chemical_potential = dichotomy.dichotomy(function=F, self.chemical_potential = dichotomy.dichotomy(function=F,
x_init=self.chemical_potential, y_value=density, x_init=self.chemical_potential, y_value=density,
precision_on_y=precision, delta_x=delta, max_loops=100, precision_on_y=precision, delta_x=delta, max_loops=max_loops,
x_name="Chemical Potential", y_name="Total Density", x_name="Chemical Potential", y_name="Total Density",
verbosity=3)[0] verbosity=3)[0]