From d55d8f3911e7b08d9c51e10c56525db2a97f67fe Mon Sep 17 00:00:00 2001 From: Oleg Peil Date: Fri, 24 Mar 2023 11:42:42 +0100 Subject: [PATCH] [proj_shell] change equiv-class index to repr-ion index --- python/triqs_dft_tools/converters/plovasp/proj_group.py | 1 + python/triqs_dft_tools/converters/plovasp/proj_shell.py | 4 +++- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/python/triqs_dft_tools/converters/plovasp/proj_group.py b/python/triqs_dft_tools/converters/plovasp/proj_group.py index b0e131f9..fd4f5f75 100644 --- a/python/triqs_dft_tools/converters/plovasp/proj_group.py +++ b/python/triqs_dft_tools/converters/plovasp/proj_group.py @@ -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 diff --git a/python/triqs_dft_tools/converters/plovasp/proj_shell.py b/python/triqs_dft_tools/converters/plovasp/proj_shell.py index 7d991d4f..782e3929 100644 --- a/python/triqs_dft_tools/converters/plovasp/proj_shell.py +++ b/python/triqs_dft_tools/converters/plovasp/proj_shell.py @@ -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)