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Make mu and total density real

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Manuel 2019-08-14 12:10:23 -04:00
parent 555084f149
commit b50ac5b9a3
1 changed files with 3 additions and 1 deletions
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python/sumk_dft.py
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@ -1723,7 +1723,9 @@ class SumkDFT(object):
dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y) dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
mpi.barrier() 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): def set_mu(self, mu):
r""" r"""