IR spectra from deep WFC

[AxelTG]

Hi, I would like to train a model from which IR spectra can be computed, such as in 10.1103/PhysRevB.102.041121. I've tried to use the provided input file wannier.json but this error occurred: 'get invalid choice wfc for flag type.' Is this option not supported anymore?
I've also tried to train polar.json but another error occurred: '../data-shuffled/set.000/polarizability.npy not found!'. What is the structure of the data folder (and the units) for such a training? What is the difference between the two fitting net types (wfc and polar)?
Thank you.

[YWolfeee]

Hi, wfc is no longer supported in devel branch. You can use wannier center to calculate wannier centroid, and use dipole mode to fit wannier centroid.

The structure of data folder can be founded in examples/water_tensor/dipole in devel branch. If your label is global dipole, then it should be stored in dipole.npy. Otherwise, it should be stored in atomic_dipole.npy. You can use the script $deepmd_source_dir/data/raw/raw_to_set.sh to convert the prepared raw files (dipole.raw, atomic_dipole.raw) to data sets (dipole.npy, atomic_dipole.npy).