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Fixed bug in convert_bands_input

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This commit is contained in:
Priyanka Seth 2015-01-22 14:15:29 +01:00
parent c1ac9c85c8
commit fc742ffa3d
1 changed files with 2 additions and 2 deletions
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4
python/converters/wien2k_converter.py
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@ -207,7 +207,7 @@ class Wien2kConverter(ConverterTools):
del ar del ar
# Symmetries are used, so now convert symmetry information for *correlated* orbitals: # Symmetries are used, so now convert symmetry information for *correlated* orbitals:
self.convert_symmetry_input(orbits=corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP) self.convert_symmetry_input(orbits=self.corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP)
def convert_parproj_input(self): def convert_parproj_input(self):
@ -306,7 +306,7 @@ class Wien2kConverter(ConverterTools):
n_orbitals[ik,isp] = int(R.next()) n_orbitals[ik,isp] = int(R.next())
# Initialise the projectors: # Initialise the projectors:
proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max([crsh['dim'] for crsh in corr_shells]),max(n_orbitals)],numpy.complex_) proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max([crsh['dim'] for crsh in self.corr_shells]),max(n_orbitals)],numpy.complex_)
# Read the projectors from the file: # Read the projectors from the file:
for ik in range(n_k): for ik in range(n_k):