LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-21 11:53:41 +01:00
Code Issues Releases Wiki Activity

Add option to pass delta for dichotomy to calc_mu

Browse Source
This commit is contained in:
Manuel Zingl 2016-11-03 11:57:20 +01:00
parent bb83c886fd
commit aad9a916aa
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
python/sumk_dft.py
View File

@ -1300,7 +1300,7 @@ class SumkDFT(object):
"""
self.chemical_potential = mu
def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None):
def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None, delta=0.5):
r"""
Searches for the chemical potential that gives the DFT total charge.
A simple bisection method is used.
@ -1330,7 +1330,7 @@ class SumkDFT(object):
self.chemical_potential = dichotomy.dichotomy(function=F,
x_init=self.chemical_potential, y_value=density,
precision_on_y=precision, delta_x=0.5, max_loops=100,
precision_on_y=precision, delta_x=delta, max_loops=100,
x_name="Chemical Potential", y_name="Total Density",
verbosity=3)[0]