diff --git a/python/green_igen/df.py b/python/green_igen/df.py index 5fb27dc..094df73 100644 --- a/python/green_igen/df.py +++ b/python/green_igen/df.py @@ -1121,7 +1121,7 @@ def fuse_auxcell(mydf, auxcell): aux_loc = auxcell.ao_loc_nr() naux = aux_loc[-1] - modchg_offset = -numpy.ones((chgcell.natm,8), dtype=int) + modchg_offset = -numpy.ones((chgcell.natm,9), dtype=int) smooth_loc = chgcell.ao_loc_nr() for i in range(chgcell.nbas): ia = chgcell.bas_atom(i)