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https://github.com/triqs/dft_tools
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Added choice of different bases: hloc_diag, wannier (already implemented previously), none
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@ -24,6 +24,7 @@
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# Wannier90 to HDF5 converter for the SumkDFT class of dfttools/TRIQS;
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#
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# written by Gabriele Sclauzero (Materials Theory, ETH Zurich), Dec 2015 -- Jan 2016,
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# and updated by Maximilian Merkel (Materials Theory, ETH Zurich), Aug 2020,
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# under the supervision of Claude Ederer (Materials Theory).
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# Partially based on previous work by K. Dymkovski and the DFT_tools/TRIQS team.
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#
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@ -59,7 +60,8 @@ class Wannier90Converter(ConverterTools):
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"""
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def __init__(self, seedname, hdf_filename=None, dft_subgrp='dft_input',
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symmcorr_subgrp='dft_symmcorr_input', repacking=False):
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symmcorr_subgrp='dft_symmcorr_input', repacking=False,
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rot_mat_type = 'hloc_diag'):
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"""
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Initialise the class.
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@ -75,7 +77,9 @@ class Wannier90Converter(ConverterTools):
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Name of subgroup storing correlated-shell symmetry data
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repacking : boolean, optional
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Does the hdf5 archive need to be repacked to save space?
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rot_mat_typ : string, optional
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Type of rot_mat used
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Can be 'hloc_diag', 'wannier', 'none'
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"""
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self._name = "Wannier90Converter"
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@ -94,6 +98,10 @@ class Wannier90Converter(ConverterTools):
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# threshold below which matrix elements from wannier90 should be
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# considered equal
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self._w90zero = 2.e-6
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self.rot_mat_type = rot_mat_type
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if self.rot_mat_type not in ('hloc_diag', 'wannier', 'none'):
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raise ValueError('Parameter rot_mat_type invalid, should be one of'
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+ '"hloc_diag", "wannier", "none"')
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# Checks if h5 file is there and repacks it if wanted:
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if (os.path.exists(self.hdf_file) and repacking):
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@ -496,6 +504,14 @@ class Wannier90Converter(ConverterTools):
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succeeded = False
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return succeeded, rot_mat
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# Method none as physically unsound option for testing
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# Returns identity matrices as rotation matrices
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if self.rot_mat_type == 'none':
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mpi.report('WARNING: using the method "none" leads to physically wrong results. '
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+ 'Only use for testing if other methods fail.')
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succeeded = True
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return succeeded, rot_mat
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# TODO: better handling of degenerate eigenvalue case
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eigval_lst = [None] * n_sh
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eigvec_lst = [None] * n_sh
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@ -522,10 +538,15 @@ class Wannier90Converter(ConverterTools):
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for ish in range(n_sh):
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try:
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# build rotation matrices by combining the unitary
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# transformations that diagonalize H(0)
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rot_mat[ish] = numpy.dot(eigvec_lst[ish], eigvec_lst[
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sh_map[ish]].conjugate().transpose())
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# build rotation matrices either...
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if self.rot_mat_type == 'hloc_diag':
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# using the unitary transformations that diagonalize H(0)
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rot_mat[ish] = eigvec_lst[ish]
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elif self.rot_mat_type == 'wannier':
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# or by combining those transformations (i.e. for each group,
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# the representative site is chosen as the global frame of reference)
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rot_mat[ish] = numpy.dot(eigvec_lst[ish],
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eigvec_lst[sh_map[ish]].conjugate().transpose())
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except ValueError:
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mpi.report(
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"Global-to-local rotation matrices cannot be constructed!")
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