From 086573950bfd12e8f7cb2f095093466164008898 Mon Sep 17 00:00:00 2001 From: "Gernot J. Kraberger" Date: Fri, 30 Mar 2018 15:46:40 +0200 Subject: [PATCH] bugfix: blocks get added twice Whenever both G and G^T support a symmetry, the block is added twice. This commit prevents that... --- python/sumk_dft.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index f60ab9e1..d01a8132 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -1251,6 +1251,10 @@ class SumkDFT(object): d[block2] = T, False 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): """Calculate density matrices in one of two ways.