From 00194a46171787da4e1ae1f8342fd99f08f7022f Mon Sep 17 00:00:00 2001 From: aichhorn Date: Wed, 26 Feb 2020 14:38:32 +0100 Subject: [PATCH] Bugfix in calculate_density_matrix for purely imaginary off-diagonals --- python/sumk_dft.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index fa78e00e..392f068c 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -1390,7 +1390,7 @@ class SumkDFT(object): prop[ish] = self.block_structure.convert_matrix(prop[ish], space_from='sumk', space_to='solver') # Get diagonalisation matrix, if not already diagonal 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 else: trafo[name] = numpy.identity(numpy.shape(prop[ish][name])[0])