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perf: reschedule plus op #4688

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Merged
iProzd merged 2 commits into from
Apr 1, 2025
Merged

perf: reschedule plus op #4688

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aad66f9
perf: reschedule plus op
caic99 Mar 31, 2025
2dd7869
update dp backend
caic99 Mar 31, 2025
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12 changes: 8 additions & 4 deletions deepmd/dpmodel/descriptor/repflows.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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(
Expand Down Expand Up @@ -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(
Expand Down
12 changes: 8 additions & 4 deletions deepmd/pt/model/descriptor/repflow_layer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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(
Expand Down Expand Up @@ -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(
Expand Down