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Add option to pass delta for dichotomy to calc_mu

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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
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python/sumk_dft.py
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@ -1300,7 +1300,7 @@ class SumkDFT(object):
""" """
self.chemical_potential = mu self.chemical_potential = mu
def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None): def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None, delta=0.5):
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.
@ -1330,7 +1330,7 @@ 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=0.5, max_loops=100, precision_on_y=precision, delta_x=delta, max_loops=100,
x_name="Chemical Potential", y_name="Total Density", x_name="Chemical Potential", y_name="Total Density",
verbosity=3)[0] verbosity=3)[0]