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Calculate diagonalization in solver blocks

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Hermann Schnait 2019-06-18 14:57:19 +02:00
parent 159ee1166e
commit 32356a06ba
1 changed files with 15 additions and 1 deletions
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16
python/block_structure.py
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@ -942,9 +942,23 @@ class BlockStructure(object):
axis=0) axis=0)
else: else:
maxdiff = G_back[name] - G[name] maxdiff = G_back[name] - G[name]
if np.any(maxdiff > warning_threshold):
if space_to == 'solver': # do comparison in solver (ignore diff. in ignored orbitals)
maxdiff = G_struct._convert_gf_or_matrix({'ud':maxdiff}, self, ish_from=ish_from,
ish_to=ish_to,
show_warnings=False,
space_from=space_from, space_to=space_to, **kwargs)
for block in maxdiff:
maxdiff_b = maxdiff[block]
if np.any(maxdiff_b > warning_threshold):
warn('Block {} maximum difference:\n'.format(name) + str(maxdiff))
elif np.any(maxdiff > warning_threshold):
warn('Block {} maximum difference:\n'.format(name) warn('Block {} maximum difference:\n'.format(name)
+ str(maxdiff)) + str(maxdiff))
return G_out return G_out
def approximate_as_diagonal(self): def approximate_as_diagonal(self):