Now the __JULIA_EXT__ should work correctly

fixing issue #171

Author: mesonepigreco

Modules/Ensemble.py

@@ -265,7 +265,9 @@ def __init__(self, dyn0, T0, supercell = None, **kwargs):
             self.r_lat[i,:] = self.supercell_structure.coords[i, :] - \
                 self.dyn_0.structure.coords[self.itau[i] - 1, :]
         self.r_lat *= CC.Units.A_TO_BOHR
-        self.init_q_opposite()
+
+        if __JULIA_EXT__:
+            self.init_q_opposite()
 
         self.u_disps_original = np.zeros_like(self.u_disps)
         self.u_disps_original_qspace = np.zeros_like(self.u_disps_qspace)
@@ -488,7 +490,9 @@ def init(self):
             self.r_lat[i,:] = self.supercell_structure.coords[i, :] - \
                 self.dyn_0.structure.coords[self.itau[i] - 1, :]
         self.r_lat *= CC.Units.A_TO_BOHR
-        self.init_q_opposite()
+
+        if self.fourier_gradient:
+            self.init_q_opposite()
 
 
 
@@ -1318,11 +1322,12 @@ def init_q_opposite(self):
         Setup the inverse q points.
         
         This subroutine identifies the inverse of each q point from the dynamical matrix"""
-        bg = self.current_dyn.structure.get_reciprocal_vectors() / (2* np.pi )
-        self.q_opposite_index = julia.Main.get_opposite_q(
-            np.array(self.current_dyn.q_tot, dtype = np.float64),
-            bg
-        )
+        if self.fourier_gradient:
+            bg = self.current_dyn.structure.get_reciprocal_vectors() / (2* np.pi )
+            self.q_opposite_index = julia.Main.get_opposite_q(
+                np.array(self.current_dyn.q_tot, dtype = np.float64),
+                bg
+            )