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https://github.com/triqs/dft_tools
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[proj_shell] change equiv-class index to repr-ion index
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@ -76,6 +76,7 @@ class ProjectorGroup:
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else:
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else:
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ib_win, ib_min, ib_max = self.select_bands(eigvals)
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ib_win, ib_min, ib_max = self.select_bands(eigvals)
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self.ib_win = ib_win
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self.ib_win = ib_win
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self.ib_min = ib_min
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self.ib_min = ib_min
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self.ib_max = ib_max
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self.ib_max = ib_max
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@ -86,8 +86,10 @@ class ProjectorShell:
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self.ion_sort = []
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self.ion_sort = []
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for ion in self.ion_list:
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for ion in self.ion_list:
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for icl, eq_cl in enumerate(self.ions['ion_list']):
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for icl, eq_cl in enumerate(self.ions['ion_list']):
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# Representative ion index of equivalence class `eq_cl`
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ion_rep = eq_cl[0]
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if ion in eq_cl:
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if ion in eq_cl:
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self.ion_sort.append(icl + 1) # Enumerate classes starting from 1
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self.ion_sort.append(ion_rep + 1) # Enumerate classes starting from 1
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break
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break
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self.ndim = self.extract_tmatrices(sh_pars)
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self.ndim = self.extract_tmatrices(sh_pars)
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