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fix se_r consistency #3366

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Feb 29, 2024
Merged

fix se_r consistency #3366

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4 changes: 2 additions & 2 deletions deepmd/dpmodel/descriptor/se_r.py
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Original file line number Diff line number Diff line change
Expand Up @@ -276,9 +276,9 @@
gg = self.cal_g(tr, tt)
gg = np.mean(gg, axis=2)
# nf x nloc x ng x 1
xyz_scatter += gg
xyz_scatter += gg * (self.sel[tt] / self.nnei)

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res_rescale = 1.0 / 10.0
res_rescale = 1.0 / 5.0

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res = xyz_scatter * res_rescale
res = res.reshape(nf, nloc, -1).astype(GLOBAL_NP_FLOAT_PRECISION)
return res, None, None, None, ww
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/se_r.py
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Expand Up @@ -258,9 +258,9 @@
# nfnl x nt x ng
gg = ll.forward(ss)
gg = torch.mean(gg, dim=1).unsqueeze(1)
xyz_scatter += gg
xyz_scatter += gg * (self.sel[ii] / self.nnei)

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deepmd/pt/model/descriptor/se_r.py#L261 

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res_rescale = 1.0 / 10.0
res_rescale = 1.0 / 5.0

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result = xyz_scatter * res_rescale
result = result.view(-1, nloc, self.filter_neuron[-1])
return (
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2 changes: 1 addition & 1 deletion source/tests/consistent/descriptor/test_se_e2_a.py
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Expand Up @@ -51,7 +51,7 @@ def data(self) -> dict:
precision,
) = self.param
return {
"sel": [10, 10],
"sel": [9, 10],
"rcut_smth": 5.80,
"rcut": 6.00,
"neuron": [6, 12, 24],
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2 changes: 1 addition & 1 deletion source/tests/consistent/descriptor/test_se_r.py
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Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,7 @@ def data(self) -> dict:
precision,
) = self.param
return {
"sel": [10, 10],
"sel": [9, 10],
"rcut_smth": 5.80,
"rcut": 6.00,
"neuron": [6, 12, 24],
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