do not return g2, h2, sw in hybrid descriptors (#3396)

g2, h2, and sw are heavily dependent on the neighbor list. We cannot ensure the sub descriptors require the same neighbor list as the parent descriptor. Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Mar 3, 2024 · 13a8adf · 13a8adf
1 parent 9c508b7
commit 13a8adf
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Showing 2 changed files with 2 additions and 14 deletions.
diff --git a/deepmd/dpmodel/descriptor/hybrid.py b/deepmd/dpmodel/descriptor/hybrid.py
@@ -176,7 +176,7 @@ def call(
         """
         out_descriptor = []
         out_gr = []
-        out_g2 = []
+        out_g2 = None
         out_h2 = None
         out_sw = None
         if self.sel_no_mixed_types is not None:
@@ -199,15 +199,9 @@ def call(
             out_descriptor.append(odescriptor)
             if gr is not None:
                 out_gr.append(gr)
-            if g2 is not None:
-                out_g2.append(g2)
-            if self.get_rcut() == descrpt.get_rcut():
-                out_h2 = h2
-                out_sw = sw
 
         out_descriptor = np.concatenate(out_descriptor, axis=-1)
         out_gr = np.concatenate(out_gr, axis=-2) if out_gr else None
-        out_g2 = np.concatenate(out_g2, axis=-1) if out_g2 else None
         return out_descriptor, out_gr, out_g2, out_h2, out_sw
 
     @classmethod

diff --git a/deepmd/pt/model/descriptor/hybrid.py b/deepmd/pt/model/descriptor/hybrid.py
@@ -200,7 +200,7 @@ def forward(
         """
         out_descriptor = []
         out_gr = []
-        out_g2 = []
+        out_g2: Optional[torch.Tensor] = None
         out_h2: Optional[torch.Tensor] = None
         out_sw: Optional[torch.Tensor] = None
         if self.sel_no_mixed_types is not None:
@@ -225,14 +225,8 @@ def forward(
             out_descriptor.append(odescriptor)
             if gr is not None:
                 out_gr.append(gr)
-            if g2 is not None:
-                out_g2.append(g2)
-            if self.get_rcut() == descrpt.get_rcut():
-                out_h2 = h2
-                out_sw = sw
         out_descriptor = torch.cat(out_descriptor, dim=-1)
         out_gr = torch.cat(out_gr, dim=-2) if out_gr else None
-        out_g2 = torch.cat(out_g2, dim=-1) if out_g2 else None
         return out_descriptor, out_gr, out_g2, out_h2, out_sw
 
     @classmethod