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removed corr and ion_list from shell in h5

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This commit is contained in:
Malte Schüler 2019-07-01 11:34:34 +02:00
parent 251e3c16f3
commit 23e15abb66
1 changed files with 3 additions and 3 deletions
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6
python/converters/vasp_converter.py
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@ -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]