How to fit per-atom property

[MoseyQAQ]

Hi! I am trying to use DeepMD-kit to fit per-atom properties, such as charge, magnetization for each atom.

I plan to use model[standard]/fitting_net[property]. In the example (https://github.com/deepmodeling/deepmd-kit/tree/r3.0/examples/property), it fits the global intensive properties with intensive=True. If I want to fit per-atom properties, should I set intensive=False, and prepare the property.npy file in (nframes, ndim*natoms) shape?

[Chengqian-Zhang]

Thanks for the question！

1. Sorry that the fitting for per-atom properties is not implemented yet, only for global properties, I will implement it as soon as possible for your requirement.
2. If intensive=True, $property = \frac{1}{N}\sum\limits_{i=1}^{N} property_i$. If intensive=False, $property = \sum\limits_{i=1}^{N} property_i$, where N is the number of atoms in a frame.

[MoseyQAQ]

Thanks! Looking forward to this new feature!