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Bugfix in block_structure.py

In the (rare) case that one has multiple shells with different number of orbitals (e.g. p-d-systems) the old code crashed when converting GFs from the second shell as matrix dimensions were not fitting (the tmp matrix was always created for the first shell).
This commit is contained in:
Hermann Schnait 2021-06-09 13:06:25 +02:00 committed by Alexander Hampel
parent 755381be4b
commit db8a7e543e

View File

@ -997,7 +997,7 @@ class BlockStructure(object):
maxdiff = G_back[name] - G[name]
if space_to == 'solver' and self == G_struct: # do comparison in solver (ignore diff. in ignored orbitals)
tmp = self.create_matrix(space='sumk')
tmp = self.create_matrix(space='sumk', ish=ish_from)
tmp[name] = maxdiff
maxdiff = G_struct._convert_gf_or_matrix(tmp, self, ish_from=ish_from,
ish_to=ish_to,