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https://github.com/triqs/dft_tools
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removed corr and ion_list from shell in h5
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@ -177,7 +177,7 @@ class VaspConverter(ConverterTools):
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# We set all sites inequivalent
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# We set all sites inequivalent
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pars['sort'] = sh['ion_sort'][i]
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pars['sort'] = sh['ion_sort'][i]
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pars['l'] = sh['lorb']
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pars['l'] = sh['lorb']
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pars['corr'] = sh['corr']
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#pars['corr'] = sh['corr']
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pars['dim'] = sh['ndim']
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pars['dim'] = sh['ndim']
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pars['ion_list'] = sh['ion_list']
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pars['ion_list'] = sh['ion_list']
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pars['SO'] = SO
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pars['SO'] = SO
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@ -188,7 +188,7 @@ class VaspConverter(ConverterTools):
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if ish > 0:
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if ish > 0:
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shorbs_to_globalorbs[ish] = [shorbs_to_globalorbs[ish-1][1],
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shorbs_to_globalorbs[ish] = [shorbs_to_globalorbs[ish-1][1],
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shorbs_to_globalorbs[ish-1][1]+sh['ndim']]
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shorbs_to_globalorbs[ish-1][1]+sh['ndim']]
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if pars['corr']:
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if sh['corr']:
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corr_shells.append(pars)
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corr_shells.append(pars)
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crshorbs_to_globalorbs.append(shorbs_to_globalorbs[ish])
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crshorbs_to_globalorbs.append(shorbs_to_globalorbs[ish])
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@ -322,7 +322,7 @@ class VaspConverter(ConverterTools):
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for iclm,ilm in enumerate(xrange(crshorbs_to_globalorbs[ish][0],crshorbs_to_globalorbs[ish][1])):
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for iclm,ilm in enumerate(xrange(crshorbs_to_globalorbs[ish][0],crshorbs_to_globalorbs[ish][1])):
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proj_mat[ik,isp,icsh,iclm+addIndex,ilm] = 1.0
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proj_mat[ik,isp,icsh,iclm+addIndex,ilm] = 1.0
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addIndex += corr_shell['dim']
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addIndex += corr_shell['dim']
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corr_shell.pop('ion_list')
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things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
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things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
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for it in things_to_set:
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for it in things_to_set:
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# print "%s:"%(it), locals()[it]
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# print "%s:"%(it), locals()[it]
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