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[proj_shell] change equiv-class index to repr-ion index

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This commit is contained in:
Oleg Peil 2023-03-24 11:42:42 +01:00
parent 77ca9b614b
commit d55d8f3911
2 changed files with 4 additions and 1 deletions
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1
python/triqs_dft_tools/converters/plovasp/proj_group.py
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@ -76,6 +76,7 @@ class ProjectorGroup:
else: else:
ib_win, ib_min, ib_max = self.select_bands(eigvals) ib_win, ib_min, ib_max = self.select_bands(eigvals)
self.ib_win = ib_win self.ib_win = ib_win
self.ib_min = ib_min self.ib_min = ib_min
self.ib_max = ib_max self.ib_max = ib_max

4
python/triqs_dft_tools/converters/plovasp/proj_shell.py
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@ -86,8 +86,10 @@ class ProjectorShell:
self.ion_sort = [] self.ion_sort = []
for ion in self.ion_list: for ion in self.ion_list:
for icl, eq_cl in enumerate(self.ions['ion_list']): for icl, eq_cl in enumerate(self.ions['ion_list']):
# Representative ion index of equivalence class `eq_cl`
ion_rep = eq_cl[0]
if ion in eq_cl: if ion in eq_cl:
self.ion_sort.append(icl + 1) # Enumerate classes starting from 1 self.ion_sort.append(ion_rep + 1) # Enumerate classes starting from 1
break break
self.ndim = self.extract_tmatrices(sh_pars) self.ndim = self.extract_tmatrices(sh_pars)