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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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17
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 # Check that ions inside each shell are of the same sort
for sh in pars.shells: for sh in pars.shells:
print sh['ion_list']
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"
# 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() # select_bands()
################################################################################ ################################################################################
@ -356,7 +367,7 @@ class ProjectorShell:
for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]): for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
for io in xrange(nion): for io in xrange(nion):
proj_k = self.proj_win[isp, io, ik, ...] proj_k = self.proj_win[isp, io, ik, ...]
occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2], occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
proj_k.conj().T).real * weight proj_k.conj().T).real * weight
# if not symops is None: # if not symops is None:
@ -389,7 +400,7 @@ def generate_plo(conf_pars, el_struct):
efermi = el_struct.efermi efermi = el_struct.efermi
# eigvals(nktot, nband, ispin) are defined with respect to the Fermi level # eigvals(nktot, nband, ispin) are defined with respect to the Fermi level
eigvals = el_struct.eigvals - efermi eigvals = el_struct.eigvals - efermi
pshells = [] pshells = []
for sh_par in conf_pars.shells: for sh_par in conf_pars.shells: