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Bugfix in block_structure.py

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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).
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Hermann Schnait 2021-06-09 13:06:25 +02:00 committed by GitHub
parent ba7edf6053
commit da2eb26940
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python/triqs_dft_tools/block_structure.py
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@ -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,