From 23e15abb6617cdb2ca3722c6db3c348eebc1c110 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Malte=20Sch=C3=BCler?= Date: Mon, 1 Jul 2019 11:34:34 +0200 Subject: [PATCH] removed corr and ion_list from shell in h5 --- python/converters/vasp_converter.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/python/converters/vasp_converter.py b/python/converters/vasp_converter.py index 1ae22bd4..ac2f55ab 100644 --- a/python/converters/vasp_converter.py +++ b/python/converters/vasp_converter.py @@ -177,7 +177,7 @@ class VaspConverter(ConverterTools): # We set all sites inequivalent pars['sort'] = sh['ion_sort'][i] pars['l'] = sh['lorb'] - pars['corr'] = sh['corr'] + #pars['corr'] = sh['corr'] pars['dim'] = sh['ndim'] pars['ion_list'] = sh['ion_list'] pars['SO'] = SO @@ -188,7 +188,7 @@ class VaspConverter(ConverterTools): if ish > 0: shorbs_to_globalorbs[ish] = [shorbs_to_globalorbs[ish-1][1], shorbs_to_globalorbs[ish-1][1]+sh['ndim']] - if pars['corr']: + if sh['corr']: corr_shells.append(pars) crshorbs_to_globalorbs.append(shorbs_to_globalorbs[ish]) @@ -322,7 +322,7 @@ class VaspConverter(ConverterTools): for iclm,ilm in enumerate(xrange(crshorbs_to_globalorbs[ish][0],crshorbs_to_globalorbs[ish][1])): proj_mat[ik,isp,icsh,iclm+addIndex,ilm] = 1.0 addIndex += corr_shell['dim'] - + corr_shell.pop('ion_list') things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit'] for it in things_to_set: # print "%s:"%(it), locals()[it]