return J for debugging

src/grogu_magn/useful.py

@@ -256,7 +256,7 @@ def calculate_exchange_tensor(pair):
     J_iso = np.trace(J) / 3
     J_S = (J - J_iso * np.eye(3)).flatten()
 
-    return J_iso, J_S, D
+    return J_iso, J_S, D, J
 
 
 def print_parameters(simulation_parameters):
@@ -338,6 +338,7 @@ def print_atoms_and_pairs(magnetic_entities, pairs):
         print("Isotropic: ", pair["J_iso"])
         print("DMI: ", pair["D"])
         print("Symmetric-anisotropy: ", pair["J_S"])
+        print("J: ", pair["J"].flatten())
         print("Energies for debugging: ")
         pprint(np.array(pair["energies"]))
         print(