move torch.eq out of loop

Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Feb 18, 2024 · 52fbe03 · 52fbe03
1 parent 117acd9
commit 52fbe03
Showing 1 changed file with 9 additions and 2 deletions.
diff --git a/deepmd/pt/utils/env_mat_stat.py b/deepmd/pt/utils/env_mat_stat.py
@@ -134,9 +134,16 @@ def iter(
                 coord.shape[0] * coord.shape[1], self.descriptor.get_nsel(), 4
             )
             atype = atype.view(coord.shape[0] * coord.shape[1])
+            # (1, nloc) eq (ntypes, 1), so broadcast is possible
+            # shape: (ntypes, nloc)
+            type_idx = torch.eq(
+                atype.view(1, -1),
+                torch.arange(
+                    self.descriptor.get_ntypes(), device=env.DEVICE, dtype=torch.int32
+                ).view(-1, 1),
+            )
             for type_i in range(self.descriptor.get_ntypes()):
-                type_idx = atype == type_i
-                dd = env_mat[type_idx]
+                dd = env_mat[type_idx[type_i]]
                 dd = dd.reshape([-1, 4])  # typen_atoms * nnei, 4
                 env_mats = {}
                 env_mats[f"r_{type_i}"] = dd[:, :1]