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Beautify check density imag part

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This commit is contained in:
Manuel 2019-08-12 16:28:49 -04:00
parent ac1f55f3de
commit 46d9229722
1 changed files with 11 additions and 11 deletions
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8
python/sumk_dft.py
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@ -1884,10 +1884,10 @@ class SumkDFT(object):
# collect data from mpi:
dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
mpi.barrier()
import numpy as np
if np.abs(np.imag(dens)) > 1e-20:
mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(np.abs(np.imag(dens)))))
return np.real(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"""