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.
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
andsparse_descriptors
, lammps reads the two files and in prediction, it computes kernel vector and local uncertainties.To use the mapped version:
in lammps use command
To use the sgp version:
in lammps use command