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https://github.com/triqs/dft_tools
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fix for bug in wannier90 converter
* the Fermi level given in the inp file was ignored * added a new line reporting which energy is subtracted from mu
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@ -143,7 +143,7 @@ class Wannier90Converter(ConverterTools):
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corr_shells = [{name: int(val) for name, val in zip(
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corr_shells = [{name: int(val) for name, val in zip(
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corr_shell_entries, R)} for icrsh in range(n_corr_shells)]
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corr_shell_entries, R)} for icrsh in range(n_corr_shells)]
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try:
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try:
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self.fermi_energy = R.next()
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self.fermi_energy = float(next(R))
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except:
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except:
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self.fermi_energy = 0.
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self.fermi_energy = 0.
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except StopIteration: # a more explicit error if the file is corrupted.
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except StopIteration: # a more explicit error if the file is corrupted.
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@ -183,6 +183,7 @@ class Wannier90Converter(ConverterTools):
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shells_map = [inequiv_to_corr[corr_to_inequiv[ish]]
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shells_map = [inequiv_to_corr[corr_to_inequiv[ish]]
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for ish in range(n_corr_shells)]
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for ish in range(n_corr_shells)]
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mpi.report("Mapping: " + format(shells_map))
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mpi.report("Mapping: " + format(shells_map))
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mpi.report("Subtracting %f eV from the Fermi level." % self.fermi_energy)
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# build the k-point mesh, if its size was given on input (kmesh_mode >= 0),
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# build the k-point mesh, if its size was given on input (kmesh_mode >= 0),
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# otherwise it is built according to the data in the hr file (see
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# otherwise it is built according to the data in the hr file (see
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