LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +01:00
Code Issues Releases Wiki Activity

Added consistency check for the number of sites

Browse Source 
'check_data_consistency' now first checks that site indices in
projected shells do not exceed the number of ions in the structure.
This commit is contained in:
Oleg E. Peil 2015-10-15 11:44:50 +02:00
parent f96e4dfe9e
commit fb3bc8eeff
1 changed files with 1 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
python/vasp/plotools.py
View File

@ -81,6 +81,7 @@ def check_data_consistency(pars, el_struct):
""" """
# Check that ions inside each shell are of the same sort # Check that ions inside each shell are of the same sort
for sh in pars.shells: for sh in pars.shells:
assert max(sh['ion_list']) <= el_struct.natom, "Site index in the projected shell exceeds the number of ions in the structure"
sorts = set([el_struct.type_of_ion[io] for io in sh['ion_list']]) sorts = set([el_struct.type_of_ion[io] for io in sh['ion_list']])
assert len(sorts) == 1, "Each projected shell must contain only ions of the same sort" assert len(sorts) == 1, "Each projected shell must contain only ions of the same sort"