Mesh mode of mode Gruneisen parameter API is improved. The usage is found in Si-gruneisen.py example.

example/Si-gruneisen/README

@@ -1,7 +1,7 @@
 For band structure type calculation:
 
-% gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell
+% phonopy-gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell
 
 For mesh sampling calculation:
 
-% gruneisen orig plus minus --dim="2 2 2"  --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell
+% phonopy-gruneisen orig plus minus --dim="2 2 2"  --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell

example/Si-gruneisen/Si-gruneisen.py

@@ -30,8 +30,11 @@ gruneisen = PhonopyGruneisen(phonons["orig"],
                              phonons["minus"])
 
 gruneisen.set_mesh([2, 2, 2])
-gruneisen_params_on_mesh = gruneisen.get_mesh().get_gruneisen()
-print(gruneisen_params_on_mesh)
+q_points, _, frequencies, _, gammas = gruneisen.get_mesh()
+for q, freq, g in zip(q_points, frequencies, gammas):
+    print(("%5.2f %5.2f %5.2f " + (" %7.3f" * len(freq)))
+          % ((q[0], q[1], q[2]) + tuple(freq)))
+    print(((" " * 18) + (" %7.3f" * len(g))) % tuple(g))
 
 bands = []
 append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0])

phonopy/api_gruneisen.py

@@ -79,7 +79,14 @@ class PhonopyGruneisen(object):
         return True
 
     def get_mesh(self):
-        return self._mesh
+        if self._mesh is None:
+            return None
+        else:
+            return (self._mesh.get_qpoints(),
+                    self._mesh.get_weights(),
+                    self._mesh.get_frequencies(),
+                    self._mesh.get_eigenvectors(),
+                    self._mesh.get_gruneisen())
 
     def write_yaml_mesh(self):
         self._mesh.write_yaml()

phonopy/gruneisen/mesh.py

@@ -88,6 +88,9 @@ class GruneisenMesh(GruneisenBase):
     def get_eigenvalues(self):
         return self._eigenvalues
 
+    def get_eigenvectors(self):
+        return self._eigenvectors
+
     def get_frequencies(self):
         return self._frequencies