Make mu and total density real

2019-08-14 12:10:23 -04:00 · 2019-08-14 12:10:23 -04:00 · 9839dcdf9e
parent 1ececb7a4b
commit 9839dcdf9e
1 changed files with 3 additions and 1 deletions
--- 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"""