[fix] w90 conv more generous matching to find fermi

TRIQS · Aug 2, 2023 · fbbba5d · fbbba5d
1 parent 23723bc
commit fbbba5d
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/python/triqs_dft_tools/converters/wannier90.py b/python/triqs_dft_tools/converters/wannier90.py
@@ -859,7 +859,7 @@ def read_misc_input(w90_seed, n_spin_blocks, n_k):
         for line in out_data:
             if 'number of Kohn-Sham states' in line:
                 n_ks = int(line.split()[-1])
-            elif 'Fermi energy' in line:
+            elif 'the Fermi energy is' in line:
                 fermi_energy = float(line.split()[-2])
             elif 'reciprocal axes' in line:
                 reading_kpt_basis = True

diff --git a/python/triqs_dft_tools/sumk_dft.py b/python/triqs_dft_tools/sumk_dft.py
@@ -675,7 +675,7 @@ def put_Sigma(self, Sigma_imp, transform_to_sumk_blocks=True):
         if isinstance(self.mesh, MeshReFreq):
             if self.min_band_energy is None or self.max_band_energy is None:
                 self.calculate_min_max_band_energies()
-            mesh = np.array([i for i in self.mesh.values()])
+            mesh = np.linspace(self.mesh.w_min, self.mesh.w_max, len(self.mesh))
             if mesh[0] > (self.min_band_energy - self.chemical_potential) or mesh[-1] < (self.max_band_energy - self.chemical_potential):
                 warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(mesh[0], mesh[-1], self.min_band_energy, self.max_band_energy))