LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 12:03:50 +01:00
Code Issues Releases Wiki Activity

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

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
python/triqs_dft_tools/converters/plovasp/proj_group.py
View File

@ -76,6 +76,7 @@ class ProjectorGroup:
else:
ib_win, ib_min, ib_max = self.select_bands(eigvals)
self.ib_win = ib_win
self.ib_min = ib_min
self.ib_max = ib_max

4
python/triqs_dft_tools/converters/plovasp/proj_shell.py
View File

@ -86,8 +86,10 @@ class ProjectorShell:
self.ion_sort = []
for ion in self.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:
self.ion_sort.append(icl + 1) # Enumerate classes starting from 1
self.ion_sort.append(ion_rep + 1) # Enumerate classes starting from 1
break
self.ndim = self.extract_tmatrices(sh_pars)