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transport kmesh check

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Harrison LaBollita 2022-09-29 12:27:04 -04:00
parent aab83893cf
commit 7517add910
1 changed files with 8 additions and 0 deletions
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8
python/triqs_dft_tools/converters/wien2k.py
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@ -696,6 +696,14 @@ class Wien2kConverter(ConverterTools):
nu_i][nu_j][i].conjugate() nu_i][nu_j][i].conjugate()
velocities_k[isp].append(velocity_xyz) velocities_k[isp].append(velocity_xyz)
band_window_optics.append(numpy.array(band_window_optics_isp)) band_window_optics.append(numpy.array(band_window_optics_isp))
# check the number of kpoints is correct
last_kpt = None
try:
last_kpt = next(R)
except:
pass
if last_kpt is not None:
raise ValueError("The number of kpoints in case.pmat is larger than number of kpoints of Green's function. Please rerun dmftproj")
R.close() # Reading done! R.close() # Reading done!
# Put data to HDF5 file # Put data to HDF5 file