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Use torch.linalg.norm instead of torch.norm #515

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Sep 26, 2020
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Use torch.linalg.norm instead of torch.norm #515

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2 changes: 1 addition & 1 deletion torchani/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -338,7 +338,7 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'):
# Note that the normal modes are the COLUMNS of the eigenvectors matrix
mw_normalized = eigenvectors.t()
md_unnormalized = mw_normalized * inv_sqrt_mass
norm_factors = 1 / torch.norm(md_unnormalized, dim=1) # units are sqrt(AMU)
norm_factors = 1 / torch.linalg.norm(md_unnormalized, dim=1) # units are sqrt(AMU)
md_normalized = md_unnormalized * norm_factors.unsqueeze(1)

rmasses = norm_factors**2 # units are AMU
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