Implement heuristic site radius for 3D lattices

dean0x7d · Jul 12, 2017 · 634e9fd · 634e9fd
1 parent 2ba0276
commit 634e9fd
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/pybinding/lattice.py b/pybinding/lattice.py
@@ -421,7 +421,9 @@ def heuristic_radius(lattice):
 
                 return magic * sqrt(site_area / pi)
             else:
-                raise RuntimeError("Not implemented for 3D lattices")
+                magic = 0.18
+                average_vec_length = sum(np.linalg.norm(v) for v in lattice.vectors) / 3
+                return magic * average_vec_length
 
         def shortest_site_spacing(lattice):
             from scipy.spatial.distance import pdist