Minor update

anharmonic/file_IO.py

@@ -626,7 +626,7 @@ def write_frequency_shift(gp,
     fst_filename += ".dat"
 
     w = open(fst_filename, 'w')
-    for v, t in zip(delta.sum(axis=1) * 2 / delta.shape[1], temperatures):
+    for v, t in zip(delta.sum(axis=1) / delta.shape[1], temperatures):
         w.write("%15.7f %20.15e\n" % (t, v))
     w.close()
     

anharmonic/phonon3/frequency_shift.py

@@ -60,7 +60,7 @@ class FrequencyShift:
         mesh = self._interaction.get_mesh_numbers()
         num_grid = np.prod(mesh)
 
-        # Unit to THz of Gamma
+        # Unit to THz of Delta
         self._unit_conversion = ((Hbar * EV) ** 3 / 36 / 8
                                  * EV ** 2 / Angstrom ** 6
                                  / (2 * np.pi * THz) ** 3

anharmonic/phonon4/frequency_shift.py

@@ -63,7 +63,7 @@ class FrequencyShift:
 
         self._frequency_shifts = None
         
-        # Unit to THz of Gamma
+        # Unit to THz of Delta
         self._unit_conversion = (EV / Angstrom ** 4 / AMU ** 2
                                  / (2 * np.pi * THz) ** 2
                                  * Hbar * EV / (2 * np.pi * THz) / 8
@@ -225,6 +225,7 @@ class FrequencyShift:
         for i, (gp1, w) in enumerate(zip(self._quartets_at_q,
                                          self._weights_at_q)):
             if self._log_level:
+                print "%d / %d" % (i + 1, len(self._quartets_at_q))
                 q2 = self._grid_address[gp1] / self._mesh.astype('double')
 
             igp1 = invert_grid_point(gp1,