[Enhancement] Improved EANN Model with Hard Cutoff for Efficient Inte…

…raction Handling

Enabled hard cutoff in EANN model, aligning with cutoff rules in XML file.
Allows processing of larger atom pairs, minimizing unnecessary interaction counts.

dmff/eann/eann.py

@@ -307,6 +307,9 @@ def get_energy(positions, box, pairs, params):
             dr = pbc_shift(dr, box, box_inv)
 
             dr_norm = jnp.linalg.norm(dr, axis=1)
+            buffer_scales2 = jnp.piecewise(buffer_scales, (dr_norm <= self.rc, dr_norm > self.rc),
+                              (lambda x: jnp.array(1), lambda x: jnp.array(0)))
+            buffer_scales = buffer_scales2 * buffer_scales
             self.rs = params['density.rs']
             self.inta = params['density.inta']