mir-group / flare_pp

A many-body extension of the FLARE code.
MIT License
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Implement sparse gp variance in lammps #27

Closed YuuuXie closed 2 years ago

YuuuXie commented 2 years ago

Previously we have mapped variance, which only applies for power=1.

This pull request adds support for higher power by directly computing sparse GP variance in lammps. Basically, after dumping L_inv and sparse_descriptors, lammps reads the two files and in prediction, it computes kernel vector and local uncertainties.