diff --git a/python/sumk_dft.py b/python/sumk_dft.py index e358be3e..9e25e602 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"""