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fixed a index bug that produced empty projectors for a unit cells with multiple shells

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This commit is contained in:
Alexander Hampel 2020-04-01 11:13:28 -04:00
parent bf8bfbe59b
commit 0e05d0687f
1 changed files with 26 additions and 26 deletions
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python/converters/vasp_converter.py
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@ -224,7 +224,7 @@ class VaspConverter(ConverterTools):
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj) # TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0 pars['irep'] = 0
shells.append(pars) shells.append(pars)
shion_to_shell[ish].append(ish) shion_to_shell[ish].append(i)
shorbs_to_globalorbs[ish].append([last_dimension, shorbs_to_globalorbs[ish].append([last_dimension,
last_dimension+sh['ndim']]) last_dimension+sh['ndim']])
last_dimension = last_dimension+sh['ndim'] last_dimension = last_dimension+sh['ndim']