DM21 integration

[PigUnderRoof]

Hi @hesther ,

Deepmind released a functional approximation, DM21, claiming they didn't break the fractional charge and spin constraints, which seems to essential to molecule DFT. But it is built with PYSCF, will you consider integrating it in this project?

Best,

Chao

[hesther]

Mmh, might be worth a try. I am currently implementing a simpler machine learning model for approximating partial charges, but might look into DM21 more. I have never used PySCF before, have you? I wonder what methods they provide for partial charge calculations (but can look it up). My todo list is filling up quickly, so might not be able to get around to this fast.

[PigUnderRoof]

Hi @hesther,

Thanks for your work. Sorry for the late reply.

I was my first try with PySCF, following DM21 guidance. In my understanding (might be not accurate), they only provided a modified method for electron density estimation, and PySCF doesn't has a esp charge module.