Explain why we take the absolute value

parent d1af9beb
......@@ -69,6 +69,8 @@ class Eigensolver:
if kpt.f_n is None: # no eigenvalues yet
weight_n[:] = np.inf
else:
# Methfessel-Paxton distribution can give negative
# occupation numbers - so we take the absolute value:
weight_n[:] = np.abs(kpt.f_n)
else:
# Converge state with energy up to CBM + delta:
......
Markdown is supported
0%
or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment