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Added storing of Fermi weights to 'dft_misc_input'

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Oleg E. Peil 2015-12-02 12:23:23 +01:00
parent e35c6fd5c0
commit 3e19c3d7bb
1 changed files with 4 additions and 1 deletions
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5
python/converters/vasp_converter.py
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@ -274,8 +274,11 @@ class VaspConverter(ConverterTools):
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping', 'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'] 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it] for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
del ar
# Store Fermi weights to 'dft_misc_input'
if not (self.misc_subgrp in ar): ar.create_group(self.misc_subgrp)
ar[self.misc_subgrp]['dft_fermi_weights'] = f_weights
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(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp) self.convert_symmetry_input(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp)
# TODO: Implement misc_input # TODO: Implement misc_input