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fix(pd): add default chg spin parameter #5469

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fe9f626
Sync Paddle DPA3 with dpmodel: add default_chg_spin, rename fparam to…
Copilot May 27, 2026
0e792ac
fix(pd): add charge_spin stub methods and param to dpa1/dpa2/se_a/se_…
Copilot May 27, 2026
db26f5e
fix(pd): update dp_atomic_model to call descriptor forward with charg…
Copilot May 27, 2026
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2 changes: 1 addition & 1 deletion deepmd/pd/model/atomic_model/dp_atomic_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -332,7 +332,7 @@ def forward_atomic(
nlist,
mapping=mapping,
comm_dict=comm_dict,
fparam=fparam if self.add_chg_spin_ebd else None,
charge_spin=fparam if self.add_chg_spin_ebd else None,
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@coderabbitai coderabbitai Bot May 27, 2026

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⚠️ Potential issue | 🟠 Major | ⚡ Quick win

Missing default charge_spin fallback breaks the new default contract.

When self.add_chg_spin_ebd is enabled and fparam is None, this passes charge_spin=None, which trips the DPA3 assertion path and ignores configured default_chg_spin.

💡 Suggested fix 
         nframes, nloc, nnei = nlist.shape
         atype = extended_atype[:, :nloc]
         if self.do_grad_r() or self.do_grad_c():
             extended_coord.stop_gradient = False
+        charge_spin = fparam if self.add_chg_spin_ebd else None
+        if self.add_chg_spin_ebd and charge_spin is None:
+            default_cs = self.descriptor.get_default_chg_spin()
+            if default_cs is not None:
+                cs = paddle.to_tensor(default_cs, dtype=extended_coord.dtype).to(
+                    device=extended_coord.place
+                )
+                charge_spin = paddle.tile(cs.reshape([1, -1]), [nframes, 1])
         descriptor, rot_mat, g2, h2, sw = self.descriptor(
             extended_coord,
             extended_atype,
             nlist,
             mapping=mapping,
             comm_dict=comm_dict,
-            charge_spin=fparam if self.add_chg_spin_ebd else None,
+            charge_spin=charge_spin,
         )
🤖 Prompt for AI Agents 
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

In `@deepmd/pd/model/atomic_model/dp_atomic_model.py` at line 335, When
constructing the call that sets charge_spin (the line currently using
"charge_spin=fparam if self.add_chg_spin_ebd else None"), ensure that when
self.add_chg_spin_ebd is True but fparam is None you fall back to the configured
default_chg_spin instead of passing None; change the expression to use fparam if
fparam is not None else self.default_chg_spin (only when self.add_chg_spin_ebd
is True), so charge_spin becomes (fparam if fparam is not None else
self.default_chg_spin) when self.add_chg_spin_ebd else None and avoids
triggering the DPA3 assertion path.

)
assert descriptor is not None
if self.enable_eval_descriptor_hook:
Expand Down
13 changes: 13 additions & 0 deletions deepmd/pd/model/descriptor/dpa1.py
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Original file line number Diff line number Diff line change
Expand Up @@ -366,6 +366,18 @@ def get_buffer_type_map(self) -> paddle.Tensor:
"""
return self.buffer_type_map

def get_dim_chg_spin(self) -> int:
"""Returns the dimension of charge_spin input (0 if not supported)."""
return 0

def has_default_chg_spin(self) -> bool:
"""Returns whether the descriptor has a default charge_spin value."""
return False

def get_default_chg_spin(self) -> None:
"""Returns the default charge_spin value, or None."""
return None

def get_dim_out(self) -> int:
"""Returns the output dimension."""
ret = self.se_atten.get_dim_out()
Expand Down Expand Up @@ -627,6 +639,7 @@ def forward(
mapping: paddle.Tensor | None = None,
comm_dict: list[paddle.Tensor] | None = None,
fparam: paddle.Tensor | None = None,
charge_spin: paddle.Tensor | None = None,
) -> tuple[
paddle.Tensor,
paddle.Tensor | None,
Expand Down
16 changes: 13 additions & 3 deletions deepmd/pd/model/descriptor/dpa2.py
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Original file line number Diff line number Diff line change
Expand Up @@ -333,6 +333,18 @@ def init_subclass_params(sub_data: dict | Any, sub_class: type) -> Any:
param.stop_gradient = not trainable
self.compress = False

def get_dim_chg_spin(self) -> int:
"""Returns the dimension of charge_spin input (0 if not supported)."""
return 0

def has_default_chg_spin(self) -> bool:
"""Returns whether the descriptor has a default charge_spin value."""
return False

def get_default_chg_spin(self) -> None:
"""Returns the default charge_spin value, or None."""
return None

def get_rcut(self) -> float:
"""Returns the cut-off radius."""
return self.rcut
Expand Down Expand Up @@ -734,10 +746,8 @@ def forward(
mapping: paddle.Tensor | None = None,
comm_dict: list[paddle.Tensor] | None = None,
fparam: paddle.Tensor | None = None,
charge_spin: paddle.Tensor | None = None,
) -> tuple[
paddle.Tensor,
paddle.Tensor | None,
paddle.Tensor | None,
paddle.Tensor | None,
paddle.Tensor | None,
]:
Expand Down
27 changes: 23 additions & 4 deletions deepmd/pd/model/descriptor/dpa3.py
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Original file line number Diff line number Diff line change
Expand Up @@ -122,6 +122,7 @@ def __init__(
use_loc_mapping: bool = True,
type_map: list[str] | None = None,
add_chg_spin_ebd: bool = False,
default_chg_spin: list[float] | None = None,
) -> None:
super().__init__()

Expand Down Expand Up @@ -177,6 +178,11 @@ def init_subclass_params(sub_data: dict | Any, sub_class: type) -> Any:

self.use_econf_tebd = use_econf_tebd
self.add_chg_spin_ebd = add_chg_spin_ebd
if default_chg_spin is not None and len(default_chg_spin) != 2:
raise ValueError(
"default_chg_spin must have exactly 2 values [charge, spin]"
)
self.default_chg_spin = default_chg_spin
self.use_loc_mapping = use_loc_mapping
self.use_tebd_bias = use_tebd_bias
self.type_map = type_map
Expand Down Expand Up @@ -447,6 +453,18 @@ def get_stat_mean_and_stddev(
stddev_list = [self.repflows.stddev]
return mean_list, stddev_list

def get_dim_chg_spin(self) -> int:
"""Returns the dimension of charge_spin input."""
return 2 if self.add_chg_spin_ebd else 0

def has_default_chg_spin(self) -> bool:
"""Returns whether default charge_spin values are set."""
return self.default_chg_spin is not None

def get_default_chg_spin(self) -> list[float] | None:
"""Returns the default charge_spin values."""
return self.default_chg_spin

def serialize(self) -> dict:
repflows = self.repflows
data = {
Expand All @@ -465,6 +483,7 @@ def serialize(self) -> dict:
"use_tebd_bias": self.use_tebd_bias,
"use_loc_mapping": self.use_loc_mapping,
"add_chg_spin_ebd": self.add_chg_spin_ebd,
"default_chg_spin": self.default_chg_spin,
"type_map": self.type_map,
"type_embedding": self.type_embedding.embedding.serialize(),
}
Expand Down Expand Up @@ -541,7 +560,7 @@ def forward(
nlist: paddle.Tensor,
mapping: paddle.Tensor | None = None,
comm_dict: list[paddle.Tensor] | None = None,
fparam: paddle.Tensor | None = None,
charge_spin: paddle.Tensor | None = None,
) -> tuple[
paddle.Tensor,
paddle.Tensor | None,
Expand Down Expand Up @@ -593,11 +612,11 @@ def forward(
node_ebd_ext = self.type_embedding(extended_atype)

if self.add_chg_spin_ebd:
assert fparam is not None
assert charge_spin is not None
assert self.chg_embedding is not None
assert self.spin_embedding is not None
charge = fparam[:, 0].to(dtype=paddle.int64) + 100
spin = fparam[:, 1].to(dtype=paddle.int64)
charge = charge_spin[:, 0].to(dtype=paddle.int64) + 100
spin = charge_spin[:, 1].to(dtype=paddle.int64)
chg_ebd = self.chg_embedding(charge)
spin_ebd = self.spin_embedding(spin)
sys_cs_embd = self.act(
Expand Down
13 changes: 13 additions & 0 deletions deepmd/pd/model/descriptor/se_a.py
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Original file line number Diff line number Diff line change
Expand Up @@ -119,6 +119,18 @@ def __init__(
seed=seed,
)

def get_dim_chg_spin(self) -> int:
"""Returns the dimension of charge_spin input (0 if not supported)."""
return 0

def has_default_chg_spin(self) -> bool:
"""Returns whether the descriptor has a default charge_spin value."""
return False

def get_default_chg_spin(self) -> None:
"""Returns the default charge_spin value, or None."""
return None

def get_rcut(self) -> float:
"""Returns the cut-off radius."""
return self.sea.get_rcut()
Expand Down Expand Up @@ -289,6 +301,7 @@ def forward(
mapping: paddle.Tensor | None = None,
comm_dict: list[paddle.Tensor] | None = None,
fparam: paddle.Tensor | None = None,
charge_spin: paddle.Tensor | None = None,
) -> tuple[
paddle.Tensor,
paddle.Tensor | None,
Expand Down
13 changes: 13 additions & 0 deletions deepmd/pd/model/descriptor/se_t_tebd.py
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Original file line number Diff line number Diff line change
Expand Up @@ -190,6 +190,18 @@ def __init__(
for param in self.parameters():
param.stop_gradient = not trainable

def get_dim_chg_spin(self) -> int:
"""Returns the dimension of charge_spin input (0 if not supported)."""
return 0

def has_default_chg_spin(self) -> bool:
"""Returns whether the descriptor has a default charge_spin value."""
return False

def get_default_chg_spin(self) -> None:
"""Returns the default charge_spin value, or None."""
return None

def get_rcut(self) -> float:
"""Returns the cut-off radius."""
return self.se_ttebd.get_rcut()
Expand Down Expand Up @@ -438,6 +450,7 @@ def forward(
mapping: paddle.Tensor | None = None,
comm_dict: list[paddle.Tensor] | None = None,
fparam: paddle.Tensor | None = None,
charge_spin: paddle.Tensor | None = None,
) -> paddle.Tensor:
"""Compute the descriptor.

Expand Down
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