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Bugfix in calculate_diagonalization_matrix for more than one deg shell

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Hermann Schnait 2019-07-18 11:59:50 +02:00
parent e40f315989
commit e7cddf3e7e
2 changed files with 4 additions and 3 deletions
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1
python/block_structure.py
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@ -726,7 +726,6 @@ class BlockStructure(object):
return self._check_gf_or_matrix(G, ish, space) return self._check_gf_or_matrix(G, ish, space)
def _check_gf_or_matrix(self, G, ish=None, space='solver'): def _check_gf_or_matrix(self, G, ish=None, space='solver'):
if space == 'solver': if space == 'solver':
gf_struct = self.gf_struct_solver gf_struct = self.gf_struct_solver
elif space == 'sumk': elif space == 'sumk':

6
python/sumk_dft.py
View File

@ -1401,8 +1401,10 @@ class SumkDFT(object):
if write_to_blockstructure: if write_to_blockstructure:
if self.block_structure.transformation == None: if self.block_structure.transformation == None:
self.block_structure.transformation = [{} for icrsh in range(self.n_corr_shells)] self.block_structure.transformation = [{} for icrsh in range(self.n_corr_shells)]
for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]: for icrsh in range(self. n_corr_shells):
self.block_structure.transformation[icrsh][sp] = numpy.eye(self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim'], numpy.complex_) for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
self.block_structure.transformation[icrsh][sp] = numpy.eye(self.corr_shells[icrsh]['dim'], dtype=numpy.complex_)
self.block_structure.transformation[ish] = trafo self.block_structure.transformation[ish] = trafo