From 3e19c3d7bb098e4fdcec4270ec9045e4ad25b401 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Wed, 2 Dec 2015 12:23:23 +0100 Subject: [PATCH] Added storing of Fermi weights to 'dft_misc_input' --- python/converters/vasp_converter.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) 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