added pprint and a bunch of output print for debugging

src/grogu_magn/useful.py

@@ -19,6 +19,7 @@
 # SOFTWARE.
 
 from itertools import permutations, product
+from pprint import pprint
 
 import numpy as np
 from scipy.special import roots_legendre
@@ -221,7 +222,7 @@ def calculate_exchange_tensor(pair):
     # dict(o=np.array([0, 1, 0]), vw=[np.array([1, 0, 0]), np.array([0, 0, 1])]),
     # dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),
 
-    J_ii = np.array([o2[-1], o3[0], o1[0]])  # xx, yy, zz
+    J_ii = np.array([o2[-1], o1[0], o1[-1]])  # xx, yy, zz
     J_S = -0.5 * np.array([o3[1] + o3[2], o2[1] + o2[1], o1[1] + o1[2]])  # yz, zx, xy
     D = 0.5 * np.array([o1[1] - o1[2], o2[2] - o2[1], o3[1] - o3[2]])  # x, y, z
     return J_ii.sum() / 3, np.concatenate([J_ii[:2] - J_ii.sum() / 3, J_S]).flatten(), D
@@ -365,6 +366,15 @@ def print_output(simulation_parameters, magnetic_entities, pairs, dh, times):
         print("Isotropic: ", J_iso)
         print("DMI: ", D)
         print("Symmetric-anisotropy: ", J_S)
+        print("Energies for debugging: ")
+        pprint(np.array(pair["energies"]))
+        print(
+            "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)"
+        )
+        o1, o2, o3 = pair["energies"]
+        pprint(np.array([o2[-1], o3[0], o1[0]]))
+        print("Test J_xx = E(y,z) = E(z,y)")
+        print(o2[-1], o3[-1])
         print("")
 
     print(