From 9839dcdf9e5ab7823320ee6049f6db24afc7a427 Mon Sep 17 00:00:00 2001 From: Manuel Date: Wed, 14 Aug 2019 12:10:23 -0400 Subject: [PATCH] Make mu and total density real --- python/sumk_dft.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 4ce68c34..2ffcbaab 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -1723,7 +1723,9 @@ class SumkDFT(object): dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y) mpi.barrier() - return dens + if abs(dens.imag) > 1e-20: + mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(abs(dens.imag)))) + return dens.real def set_mu(self, mu): r"""