From 0382d2b3b225c7be70ccc03d6479f91f816c8d13 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Sat, 2 Mar 2024 20:31:19 -0500
Subject: [PATCH] do not return g2, h2, sw in hybrid descriptors

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