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bugfix: blocks get added twice

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Whenever both G and G^T support a symmetry,
the block is added twice. This commit prevents that...
This commit is contained in:
Gernot J. Kraberger 2018-03-30 15:46:40 +02:00
parent 2c6149228a
commit 086573950b
1 changed files with 4 additions and 0 deletions
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4
python/sumk_dft.py
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@ -1251,6 +1251,10 @@ class SumkDFT(object):
d[block2] = T, False d[block2] = T, False
self.deg_shells[ish].append(d) self.deg_shells[ish].append(d)
# a block was found, break out of the loop
break
def density_matrix(self, method='using_gf', beta=40.0): def density_matrix(self, method='using_gf', beta=40.0):
"""Calculate density matrices in one of two ways. """Calculate density matrices in one of two ways.