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Modified check and output of projectors to a pg-file

This commit is contained in:
Oleg Peil 2018-05-04 16:08:46 +02:00 committed by Manuel
parent 0fa24a28ef
commit 19ce8a83e8
1 changed files with 8 additions and 5 deletions
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13
python/converters/plovasp/plotools.py
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@ -64,12 +64,14 @@ def check_data_consistency(pars, el_struct):
"""
# Check that ions inside each shell are of the same sort
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']])
max_ion_index = max([max(gr) for gr in sh['ions']['ion_list']])
assert max_ion_index < el_struct.natom, "Site index in the projected shell exceeds the number of ions in the structure"
ion_list = list(it.chain(*sh['ions']['ion_list']))
sorts = set([el_struct.type_of_ion[io] for io in ion_list])
assert len(sorts) == 1, "Each projected shell must contain only ions of the same sort"
# Check that ion and orbital lists in shells match those of projectors
ion_list = sh['ion_list']
lshell = sh['lshell']
for ion in ion_list:
for par in el_struct.proj_params:
@ -113,7 +115,7 @@ def generate_plo(conf_pars, el_struct):
print
print " Shell : %s"%(pshell.user_index)
print " Orbital l : %i"%(pshell.lorb)
print " Number of ions: %i"%(len(pshell.ion_list))
print " Number of ions: %i"%(pshell.nion)
print " Dimension : %i"%(pshell.ndim)
pshells.append(pshell)
@ -323,8 +325,9 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
# Convert ion indices from the internal representation (starting from 0)
# to conventional VASP representation (starting from 1)
ion_output = [io + 1 for io in shell.ion_list]
# Derive sorts from equivalence classes
sh_dict['ion_list'] = ion_output
sh_dict['ion_sort'] = el_struct.type_of_ion[shell.ion_list[0]]
sh_dict['ion_sort'] = shell.ion_sort
# TODO: add the output of transformation matrices