From 13a8adf234f09982d88aa25fbd0b910104e96cd0 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Sun, 3 Mar 2024 04:19:26 -0500
Subject: [PATCH] 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 <jinzhe.zeng@rutgers.edu>
---
 deepmd/dpmodel/descriptor/hybrid.py  | 8 +-------
 deepmd/pt/model/descriptor/hybrid.py | 8 +-------
 2 files changed, 2 insertions(+), 14 deletions(-)

diff --git a/deepmd/dpmodel/descriptor/hybrid.py b/deepmd/dpmodel/descriptor/hybrid.py
index 46f2616b84..96640d75c8 100644
--- 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
index b53adca462..204ca7589d 100644
--- 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