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(