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Added consistency check of projector characters

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Since in the new implementation the projectors produced by VASP
are output only for selected functions it is necessary to check
that input cfg-file specifies only those projectors that were selected
in the INCAR file. The consistency routine checks for every shell
and site/orbital character that a corresponding projector is present
in PROJCAR.
This commit is contained in:
Oleg E. Peil 2015-10-14 19:32:12 +02:00
parent 89b7a95a8b
commit f96e4dfe9e
1 changed files with 14 additions and 3 deletions
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13
python/vasp/plotools.py
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@ -81,10 +81,21 @@ def check_data_consistency(pars, el_struct):
"""
# Check that ions inside each shell are of the same sort
for sh in pars.shells:
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"
# 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:
if par['isite'] - 1 == ion and par['l'] == lshell:
break
else:
errmsg = "Projector for isite = %s, l = %s does not match PROJCAR"%(ion + 1, lshell)
raise Exception(errmsg)
################################################################################
# select_bands()
################################################################################