Closed zasdfgbnm closed 3 years ago
PyTorch now officially supports torch.autograd.functional.hessian, so there is no need to implement hessian in TorchANI, and vibrational_analysis should be adjusted to support the hessian returned by torch.autograd.functional.hessian.
torch.autograd.functional.hessian
hessian
vibrational_analysis
PyTorch now officially supports
torch.autograd.functional.hessian, so there is no need to implementhessianin TorchANI, andvibrational_analysisshould be adjusted to support the hessian returned bytorch.autograd.functional.hessian.