explaining comments

pyiron · Nov 14, 2023 · df2385f · df2385f
1 parent 7c06301
commit df2385f
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/pyiron_atomistics/sphinx/base.py b/pyiron_atomistics/sphinx/base.py
@@ -2284,10 +2284,10 @@ def n_steps(self):
 
     def _parse_band(self, term):
         arr = np.loadtxt(re.findall(term, self.log_main, re.MULTILINE))
-        shape = (-1, len(self.k_points), 1, arr.shape[-1])
+        shape = (-1, len(self.k_points), 1, arr.shape[-1])                # 1 -> one spin channel for consistency and for the transpose to work
         if self.spin_enabled:
-            shape = (-1, len(self.k_points), 2, shape[-1])
-        return arr.reshape(shape).transpose(0,2,1,3)
+            shape = (-1, len(self.k_points), 2, shape[-1])                #eigen values order in sphinx log: shape = (n_ionic_steps, n_kpoints, n_spin_channnels, n_bands)
+        return arr.reshape(shape).transpose(0,2,1,3)                      # the transpose to be consistent with other parsers and for get_density_of_states() to work
 
     def get_band_energy(self):
         return self._parse_band("final eig \[eV\]:(.*)$")