corrected path to utils, added anisotropy and corrected exchange field calculation

test.py

@@ -10,7 +10,7 @@ from mpi4py import MPI
 from numpy.linalg import inv
 from tqdm import tqdm
 
-from src.grogu_magn.useful import *
+from grogu_magn.utils import *
 
 """    
 # Some input parsing
@@ -190,14 +190,14 @@ hTRB = (hh - hTR) / 2
 traced = [spin_tracer(hTRB[i]) for i in range(dh.lattice.nsc.prod())]  # equation 77
 XCF = np.array(
     [
-        np.array([f["x"] for f in traced]),
+        np.array([f["x"] / 2 for f in traced]),
-        np.array([f["y"] for f in traced]),
+        np.array([f["y"] / 2 for f in traced]),
-        np.array([f["z"] for f in traced]),
+        np.array([f["z"] / 2 for f in traced]),
     ]
 )  # equation 77
 
 # Check if exchange field has scalar part
-max_xcfs = abs(np.array(np.array([f["c"] for f in traced]))).max()
+max_xcfs = abs(np.array(np.array([f["c"] / 2 for f in traced]))).max()
 if max_xcfs > 1e-12:
     warnings.warn(
         f"Exchange field has non negligible scalar part. Largest value is {max_xcfs}"
@@ -509,6 +509,11 @@ if rank == root_node:
     print("Pairs integrated.")
 
     # calculate magnetic parameters
+    for mag_ent in magnetic_entities:
+        Kxx, Kyy, Kzz, consistency = calculate_anisotropy_tensor(mag_ent)
+        mag_ent["K"] = np.array([Kxx, Kyy, Kzz]) * sisl.unit_convert("eV", "meV")
+        mag_ent["K_consistency"] = consistency
+
     for pair in pairs:
         J_iso, J_S, D, J = calculate_exchange_tensor(pair)
         pair["J_iso"] = J_iso * sisl.unit_convert("eV", "meV")