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fix bug of output dimension in pt InvarFitting #3274

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merged 2 commits into from
Feb 14, 2024
Merged

fix bug of output dimension in pt InvarFitting #3274

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5d2a3a9
fix bug of output dimension
Feb 14, 2024
cc7d8b0
rm out_dim
Feb 14, 2024
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5 changes: 2 additions & 3 deletions deepmd/pt/model/task/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -119,7 +119,6 @@
self.aparam_avg, self.aparam_inv_std = None, None

in_dim = self.dim_descrpt + self.numb_fparam + self.numb_aparam
out_dim = 1

self.old_impl = kwargs.get("old_impl", False)
if self.old_impl:
Expand All @@ -144,7 +143,7 @@
networks=[
FittingNet(
in_dim,
out_dim,
self.dim_out,
self.neuron,
self.activation_function,
self.resnet_dt,
Expand Down Expand Up @@ -358,7 +357,7 @@
dim=-1,
)

outs = torch.zeros_like(atype).unsqueeze(-1) # jit assertion
outs = torch.zeros(nf, nloc, self.dim_out) # jit assertion

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deepmd/pt/model/task/ener.py#L360 

Added line #L360 was not covered by tests
if self.old_impl:
outs = torch.zeros_like(atype).unsqueeze(-1) # jit assertion
assert self.filter_layers_old is not None
Expand Down