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Unverified Commit 51d76c98 authored by Richard Xue's avatar Richard Xue Committed by GitHub
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Update aev.py (#418)

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torchani/aev.py
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...@@ -36,7 +36,7 @@ def radial_terms(Rcr: float, EtaR: Tensor, ShfR: Tensor, distances: Tensor) -> T ...@@ -36,7 +36,7 @@ def radial_terms(Rcr: float, EtaR: Tensor, ShfR: Tensor, distances: Tensor) -> T
ret = 0.25 * torch.exp(-EtaR * (distances - ShfR)**2) * fc ret = 0.25 * torch.exp(-EtaR * (distances - ShfR)**2) * fc
# At this point, ret now have shape # At this point, ret now have shape
# (conformations, atoms, N, ?, ?) where ? depend on constants. # (conformations, atoms, N, ?, ?) where ? depend on constants.
# We then should flat the last 4 dimensions to view the subAEV as one # We then should flat the last 2 dimensions to view the subAEV as one
# dimension vector # dimension vector
return ret.flatten(start_dim=-2) return ret.flatten(start_dim=-2)
......
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