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made fermi_energy an attribute of the converter

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This commit is contained in:
Jonathan Karp 2020-05-28 16:58:36 -04:00
parent 4cc530a129
commit aa8c631c27
1 changed files with 3 additions and 3 deletions
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6
python/converters/wannier90_converter.py
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@ -143,9 +143,9 @@ class Wannier90Converter(ConverterTools):
corr_shells = [{name: int(val) for name, val in zip( corr_shells = [{name: int(val) for name, val in zip(
corr_shell_entries, R)} for icrsh in range(n_corr_shells)] corr_shell_entries, R)} for icrsh in range(n_corr_shells)]
try: try:
fermi_energy = R.next() self.fermi_energy = R.next()
except: except:
fermi_energy = 0. self.fermi_energy = 0.
except StopIteration: # a more explicit error if the file is corrupted. except StopIteration: # a more explicit error if the file is corrupted.
mpi.report(self._name + ": reading input file %s failed!" % mpi.report(self._name + ": reading input file %s failed!" %
self.inp_file) self.inp_file)
@ -448,7 +448,7 @@ class Wannier90Converter(ConverterTools):
# fill h_of_r with the matrix elements of the Hamiltonian # fill h_of_r with the matrix elements of the Hamiltonian
if not numpy.any(rcurr) and ii == jj: if not numpy.any(rcurr) and ii == jj:
h_of_r[ir][ii, jj] = complex(float(cline[5]) - fermi_energy, float(cline[6])) h_of_r[ir][ii, jj] = complex(float(cline[5]) - self.fermi_energy, float(cline[6]))
else: else:
h_of_r[ir][ii, jj] = complex(float(cline[5]), float(cline[6])) h_of_r[ir][ii, jj] = complex(float(cline[5]), float(cline[6]))