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do not return g2, h2, sw in hybrid descriptors #3396

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Merged
merged 1 commit into from
Mar 3, 2024
Merged

do not return g2, h2, sw in hybrid descriptors #3396

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8 changes: 1 addition & 7 deletions deepmd/dpmodel/descriptor/hybrid.py
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Original file line number Diff line number Diff line change
Expand Up @@ -176,7 +176,7 @@ def call(
"""
out_descriptor = []
out_gr = []
out_g2 = []
out_g2 = None
out_h2 = None
out_sw = None
if self.sel_no_mixed_types is not None:
Expand All @@ -199,15 +199,9 @@ def call(
out_descriptor.append(odescriptor)
if gr is not None:
out_gr.append(gr)
if g2 is not None:
out_g2.append(g2)
if self.get_rcut() == descrpt.get_rcut():
out_h2 = h2
out_sw = sw

out_descriptor = np.concatenate(out_descriptor, axis=-1)
out_gr = np.concatenate(out_gr, axis=-2) if out_gr else None
out_g2 = np.concatenate(out_g2, axis=-1) if out_g2 else None
return out_descriptor, out_gr, out_g2, out_h2, out_sw

@classmethod
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8 changes: 1 addition & 7 deletions deepmd/pt/model/descriptor/hybrid.py
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Original file line number Diff line number Diff line change
Expand Up @@ -200,7 +200,7 @@ def forward(
"""
out_descriptor = []
out_gr = []
out_g2 = []
out_g2: Optional[torch.Tensor] = None
out_h2: Optional[torch.Tensor] = None
out_sw: Optional[torch.Tensor] = None
if self.sel_no_mixed_types is not None:
Expand All @@ -225,14 +225,8 @@ def forward(
out_descriptor.append(odescriptor)
if gr is not None:
out_gr.append(gr)
if g2 is not None:
out_g2.append(g2)
if self.get_rcut() == descrpt.get_rcut():
out_h2 = h2
out_sw = sw
out_descriptor = torch.cat(out_descriptor, dim=-1)
out_gr = torch.cat(out_gr, dim=-2) if out_gr else None
out_g2 = torch.cat(out_g2, dim=-1) if out_g2 else None
return out_descriptor, out_gr, out_g2, out_h2, out_sw

@classmethod
Expand Down