From aad9a916aa97644561f4f7e3e8a5abc20855312f Mon Sep 17 00:00:00 2001 From: Manuel Zingl Date: Thu, 3 Nov 2016 11:57:20 +0100 Subject: [PATCH] Add option to pass delta for dichotomy to calc_mu --- python/sumk_dft.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 4adfd377..4304cdcc 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -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]