From 89396fb35e87167ca0d8c81311632798397ddf8e Mon Sep 17 00:00:00 2001
From: Daniel Pozsar <danielpozsar@student.elte.hu>
Date: Wed, 6 Nov 2024 13:52:52 +0100
Subject: [PATCH] return J for debugging

---
 src/grogu_magn/useful.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/grogu_magn/useful.py b/src/grogu_magn/useful.py
index c3db49b..ac596b4 100644
--- a/src/grogu_magn/useful.py
+++ b/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(