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Added Gabriele's additional checks

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mmerkel 2020-08-12 17:14:27 +02:00 committed by Alexander Hampel
parent 19a2e55183
commit 4ebfd15803
1 changed files with 22 additions and 1 deletions
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23
python/triqs_dft_tools/converters/wannier90.py
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@ -561,7 +561,28 @@ class Wannier90Converter(ConverterTools):
mpi.report("Eigenvalue difference: " + format(eigval_diff))
succeeded = False
# TODO: add additional consistency check on rot_mat matrices?
# check that rotation matrices are unitary
# nw = number of orbitals in this shell
nw = sh_lst[ish]["dim"]
tmp_mat = numpy.dot(rot_mat[ish],rot_mat[ish].conjugate().transpose())
if not numpy.allclose(tmp_mat, numpy.identity(nw),
atol=self._w90zero, rtol=0):
mpi.report("ERROR: rot_mat for shell %d is not unitary!"%(ish))
succeeded = False
# check that rotation matrices map equivalent H(0) blocks as they should
# (assuming representative shell as global frame of reference)
if self.rot_mat_type == 'hloc_diag':
tmp_mat = numpy.dot( rot_mat[ish],
rot_mat[sh_map[ish]].conjugate().transpose() )
elif self.rot_mat_type == 'wannier':
tmp_mat = rot_mat[ish]
tmp_mat = numpy.dot(tmp_mat.conjugate().transpose(),
numpy.dot(ham0_lst[ish],tmp_mat))
if not numpy.allclose(tmp_mat, ham0_lst[sh_map[ish]],
atol=self._w90zero, rtol=0):
mpi.report("ERROR: rot_mat does not map H(0) correctly! %d"%(ish))
succeeded = False
return succeeded, rot_mat