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Bugfix in calculate_density_matrix for purely imaginary off-diagonals

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aichhorn 2020-02-26 14:38:32 +01:00
parent 3c998adb71
commit 00194a4617
1 changed files with 1 additions and 1 deletions
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python/sumk_dft.py
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@ -1390,7 +1390,7 @@ class SumkDFT(object):
prop[ish] = self.block_structure.convert_matrix(prop[ish], space_from='sumk', space_to='solver') prop[ish] = self.block_structure.convert_matrix(prop[ish], space_from='sumk', space_to='solver')
# Get diagonalisation matrix, if not already diagonal # Get diagonalisation matrix, if not already diagonal
for name in prop[ish]: for name in prop[ish]:
if abs(numpy.sum(prop[ish][name]-numpy.diag(numpy.diagonal(prop[ish][name])))) > 1e-13: if numpy.sum(abs(prop[ish][name]-numpy.diag(numpy.diagonal(prop[ish][name])))) > 1e-13:
trafo[name] = numpy.linalg.eigh(prop[ish][name])[1].conj().T trafo[name] = numpy.linalg.eigh(prop[ish][name])[1].conj().T
else: else:
trafo[name] = numpy.identity(numpy.shape(prop[ish][name])[0]) trafo[name] = numpy.identity(numpy.shape(prop[ish][name])[0])