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Added Gabriele's additional checks
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@ -561,7 +561,28 @@ class Wannier90Converter(ConverterTools):
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mpi.report("Eigenvalue difference: " + format(eigval_diff))
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mpi.report("Eigenvalue difference: " + format(eigval_diff))
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succeeded = False
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succeeded = False
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# TODO: add additional consistency check on rot_mat matrices?
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# check that rotation matrices are unitary
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# nw = number of orbitals in this shell
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nw = sh_lst[ish]["dim"]
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tmp_mat = numpy.dot(rot_mat[ish],rot_mat[ish].conjugate().transpose())
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if not numpy.allclose(tmp_mat, numpy.identity(nw),
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atol=self._w90zero, rtol=0):
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mpi.report("ERROR: rot_mat for shell %d is not unitary!"%(ish))
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succeeded = False
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# check that rotation matrices map equivalent H(0) blocks as they should
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# (assuming representative shell as global frame of reference)
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if self.rot_mat_type == 'hloc_diag':
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tmp_mat = numpy.dot( rot_mat[ish],
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rot_mat[sh_map[ish]].conjugate().transpose() )
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elif self.rot_mat_type == 'wannier':
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tmp_mat = rot_mat[ish]
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tmp_mat = numpy.dot(tmp_mat.conjugate().transpose(),
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numpy.dot(ham0_lst[ish],tmp_mat))
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if not numpy.allclose(tmp_mat, ham0_lst[sh_map[ish]],
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atol=self._w90zero, rtol=0):
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mpi.report("ERROR: rot_mat does not map H(0) correctly! %d"%(ish))
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succeeded = False
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return succeeded, rot_mat
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return succeeded, rot_mat
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