From ad967504491b3b1b8542c921065adb3ef5c786d5 Mon Sep 17 00:00:00 2001
From: Duo <50307526+iProzd@users.noreply.github.com>
Date: Sun, 14 Jul 2024 13:08:23 +0800
Subject: [PATCH] fix(pt/tf/dp): normalize the econf (#3976)

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **Improvements**
- Enhanced the accuracy of energy configuration embeddings by adding a
normalization step.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->
---
 deepmd/dpmodel/utils/type_embed.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/deepmd/dpmodel/utils/type_embed.py b/deepmd/dpmodel/utils/type_embed.py
index cf9b31e607..2e695171d6 100644
--- a/deepmd/dpmodel/utils/type_embed.py
+++ b/deepmd/dpmodel/utils/type_embed.py
@@ -234,5 +234,6 @@ def get_econf_tebd(type_map, precision: str = "default"):
         [electronic_configuration_embedding[kk] for kk in type_map],
         dtype=PRECISION_DICT[precision],
     )
+    econf_tebd /= econf_tebd.sum(-1, keepdims=True)  # do normalization
     embed_input_dim = ECONF_DIM
     return econf_tebd, embed_input_dim