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Use rotloc matrix in add_dc only when use_rotations is True (Issue #190)

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Hermann Schnait 2022-03-07 16:40:08 +01:00 committed by Alexander Hampel
parent c4db7e6867
commit 9bac476c5f
1 changed files with 6 additions and 2 deletions
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8
python/triqs_dft_tools/sumk_dft.py
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@ -1801,8 +1801,12 @@ class SumkDFT(object):
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
for bname, gf in sigma_minus_dc[icrsh]: for bname, gf in sigma_minus_dc[icrsh]:
# Transform dc_imp to global coordinate system # Transform dc_imp to global coordinate system
dccont = numpy.dot(self.rot_mat[icrsh], numpy.dot(self.dc_imp[icrsh][ if self.use_rotations:
bname], self.rot_mat[icrsh].conjugate().transpose())) dccont = numpy.dot(self.rot_mat[icrsh], numpy.dot(self.dc_imp[icrsh][
bname], self.rot_mat[icrsh].conjugate().transpose()))
else:
dccont = self.dc_imp[icrsh][bname]
sigma_minus_dc[icrsh][bname] -= dccont sigma_minus_dc[icrsh][bname] -= dccont
return sigma_minus_dc return sigma_minus_dc