LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-07-04 18:36:05 +02:00
Code Issues Releases Wiki Activity

Added output of ion sort corresponding to a shell

Browse Source 
The data for a projected shell (output to a '*.pgX' file) contains
now the ion sort corresponding to this shell.

Also, 'check_data_consistency()' was fixed by correcting the
reference to list 'type_of_ion' (which is now copied to ElectronicStructure).
This commit is contained in:
Oleg E. Peil 2015-09-16 11:56:54 +02:00 committed by Michel Ferrero
parent f2e4c2f866
commit f89ea4c639
1 changed files with 4 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
python/converters/vasp/python/plotools.py
View File

@ -78,7 +78,8 @@ 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:
sorts = set(el_struct.poscar.type_of_ion[sh['ion_list']]) print 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"
################################################################################ ################################################################################
@ -531,6 +532,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
# to conventional VASP representation (starting from 1) # to conventional VASP representation (starting from 1)
ion_output = [io + 1 for io in shell.ion_list] ion_output = [io + 1 for io in shell.ion_list]
sh_dict['ion_list'] = ion_output sh_dict['ion_list'] = ion_output
sh_dict['ion_sort'] = el_struct.type_of_ion[shell.ion_list[0]]
# TODO: add the output of transformation matrices # TODO: add the output of transformation matrices
head_shells.append(sh_dict) head_shells.append(sh_dict)