diff --git a/deepmd/dpmodel/descriptor/repflows.py b/deepmd/dpmodel/descriptor/repflows.py index 56692589d7..4338ebe998 100644 --- a/deepmd/dpmodel/descriptor/repflows.py +++ b/deepmd/dpmodel/descriptor/repflows.py @@ -834,11 +834,12 @@ def optim_angle_update( ) result_update = ( - sub_angle_update + bias + sub_node_update[:, :, xp.newaxis, xp.newaxis, :] + sub_edge_update_ij[:, :, xp.newaxis, :, :] + sub_edge_update_ik[:, :, :, xp.newaxis, :] - ) + bias + + sub_angle_update + ) return result_update def optim_edge_update( @@ -882,8 +883,11 @@ def optim_edge_update( ) result_update = ( - sub_edge_update + sub_node_ext_update + sub_node_update[:, :, xp.newaxis, :] - ) + bias + bias + + sub_node_update[:, :, xp.newaxis, :] + + sub_edge_update + + sub_node_ext_update + ) return result_update def call( diff --git a/deepmd/pt/model/descriptor/repflow_layer.py b/deepmd/pt/model/descriptor/repflow_layer.py index 01f8477b7b..0aa4bf03df 100644 --- a/deepmd/pt/model/descriptor/repflow_layer.py +++ b/deepmd/pt/model/descriptor/repflow_layer.py @@ -435,11 +435,12 @@ def optim_angle_update( ) result_update = ( - sub_angle_update + bias + sub_node_update[:, :, None, None, :] + sub_edge_update_ij[:, :, None, :, :] + sub_edge_update_ik[:, :, :, None, :] - ) + bias + + sub_angle_update + ) return result_update def optim_edge_update( @@ -482,8 +483,11 @@ def optim_edge_update( ) result_update = ( - sub_edge_update + sub_node_ext_update + sub_node_update[:, :, None, :] - ) + bias + bias + + sub_node_update[:, :, None, :] + + sub_edge_update + + sub_node_ext_update + ) return result_update def forward(