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Fixed inequivalent shell determination
It was incorrect to ascribe VASP atomic sort to corr_shell['sort'], the latter having a different meaning. According to the terminology of Wien2k a sort determines an equivalence class of atoms. Since the implementation at the moment does not support symmetries the atom index is now used as a 'sort' index to make sure that all shells remain inequivalent.
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@ -162,7 +162,9 @@ class VaspConverter(ConverterTools):
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for i, ion in enumerate(ion_list):
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for i, ion in enumerate(ion_list):
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pars = {}
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pars = {}
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pars['atom'] = ion
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pars['atom'] = ion
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pars['sort'] = sh['ion_sort']
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# We set all sites inequivalent
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# pars['sort'] = sh['ion_sort']
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pars['sort'] = ion
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pars['l'] = sh['lorb']
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pars['l'] = sh['lorb']
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pars['dim'] = sh['ndim']
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pars['dim'] = sh['ndim']
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pars['SO'] = SO
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pars['SO'] = SO
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@ -180,6 +182,9 @@ class VaspConverter(ConverterTools):
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# to define equivalence classes of sites.
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# to define equivalence classes of sites.
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n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self, corr_shells)
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n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self, corr_shells)
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if mpi.is_master_node():
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print " No. of inequivalent shells:", n_inequiv_shells
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# NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP
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# NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP
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use_rotations = 1
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use_rotations = 1
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rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],numpy.complex_) for icrsh in range(n_corr_shells)]
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rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],numpy.complex_) for icrsh in range(n_corr_shells)]
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