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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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6
python/triqs_dft_tools/sumk_dft.py
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@ -1939,7 +1939,7 @@ class SumkDFT(object):
"""
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"""
Searches for the chemical potential that gives the DFT total charge.
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.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
max_loops : int, optional
Number of dichotomy loops maximally performed.
Returns
-------
@ -1969,7 +1971,7 @@ class SumkDFT(object):
self.chemical_potential = dichotomy.dichotomy(function=F,
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",
verbosity=3)[0]