diff --git a/python/converters/vasp_converter.py b/python/converters/vasp_converter.py index e2262bd0..2a72f70f 100644 --- a/python/converters/vasp_converter.py +++ b/python/converters/vasp_converter.py @@ -274,8 +274,11 @@ class VaspConverter(ConverterTools): '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'] 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: self.convert_symmetry_input(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp) # TODO: Implement misc_input