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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
This commit is contained in:
Alexander Hampel 2020-08-25 08:22:45 -04:00
parent 526e1b1277
commit 943b994345
1 changed files with 2 additions and 1 deletions
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python/triqs_dft_tools/converters/wannier90.py
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@ -143,7 +143,7 @@ class Wannier90Converter(ConverterTools):
corr_shells = [{name: int(val) for name, val in zip(
corr_shell_entries, R)} for icrsh in range(n_corr_shells)]
try:
self.fermi_energy = R.next()
self.fermi_energy = float(next(R))
except:
self.fermi_energy = 0.
except StopIteration: # a more explicit error if the file is corrupted.
@ -183,6 +183,7 @@ class Wannier90Converter(ConverterTools):
shells_map = [inequiv_to_corr[corr_to_inequiv[ish]]
for ish in range(n_corr_shells)]
mpi.report("Mapping: " + format(shells_map))
mpi.report("Subtracting %f eV from the Fermi level." % self.fermi_energy)
# build the k-point mesh, if its size was given on input (kmesh_mode >= 0),
# otherwise it is built according to the data in the hr file (see