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Merge pull request #191 from phibeck/w90

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Wannier90Converter abort in case of incorrectly mapped shells
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Alexander Hampel 2021-11-15 15:22:01 -05:00 committed by GitHub
commit d63f4b1448
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1 changed files with 13 additions and 7 deletions
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python/triqs_dft_tools/converters/wannier90.py
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@ -61,7 +61,8 @@ class Wannier90Converter(ConverterTools):
def __init__(self, seedname, hdf_filename=None, dft_subgrp='dft_input',
symmcorr_subgrp='dft_symmcorr_input', misc_subgrp='dft_misc_input',
repacking=False, rot_mat_type='hloc_diag', bloch_basis=False, add_lambda=None):
repacking=False, rot_mat_type='hloc_diag', bloch_basis=False, add_lambda=None,
w90zero=2.e-6):
"""
Initialise the class.
@ -86,6 +87,8 @@ class Wannier90Converter(ConverterTools):
Should the Hamiltonian be written in Bloch rather than Wannier basis?
add_lambda : list of floats, optional
add local spin-orbit term
w90zero : float, optional
threshold on symmetry checks of Hamiltonian and rot_mat
"""
self._name = "Wannier90Converter"
@ -104,7 +107,7 @@ class Wannier90Converter(ConverterTools):
self.fortran_to_replace = {'D': 'E'}
# threshold below which matrix elements from wannier90 should be
# considered equal
self._w90zero = 2.e-6
self._w90zero = w90zero
self.rot_mat_type = rot_mat_type
self.bloch_basis = bloch_basis
self.add_lambda = add_lambda
@ -821,10 +824,10 @@ class Wannier90Converter(ConverterTools):
# equivalent shells
if not numpy.allclose(eigval_lst[ish], eigval_lst[sh_map[ish]],
atol=self._w90zero, rtol=0):
mpi.report(
"ERROR: eigenvalue mismatch between equivalent shells! %d" % ish)
mpi.report(f'ERROR: eigenvalue mismatch between equivalent shells! {ish:d}')
eigval_diff = eigval_lst[ish] - eigval_lst[sh_map[ish]]
mpi.report("Eigenvalue difference: " + format(eigval_diff))
mpi.report(f'Eigenvalue difference {eigval_diff}, but threshold set to {self._w90zero:.1e}.')
mpi.report('Consider lowering threshold if you are certain the mapping is correct.')
succeeded = False
# check that rotation matrices are unitary
@ -833,7 +836,7 @@ class Wannier90Converter(ConverterTools):
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))
mpi.report(f'ERROR: rot_mat for shell {ish:d} is not unitary!')
succeeded = False
# check that rotation matrices map equivalent H(0) blocks as they should
@ -847,9 +850,12 @@ class Wannier90Converter(ConverterTools):
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))
mpi.report(f'ERROR: rot_mat does not map H(0) correctly! {ish:d}')
succeeded = False
# abort in case the rot_mat was not found correctly to avoid the user to ignore ERRORS
if not succeeded: mpi.MPI.COMM_WORLD.Abort(1)
return succeeded, rot_mat
def kmesh_build(self, msize, mmode=0):