Skip to content

Draft: Speed up grid symmetry operations

Mikael Kuisma requested to merge gpu-speed-up-grid-symmetry into master

On large grids the speed up of of order of 160x.

With order 48 point group: old 0.6214847564697266 new 0.003911733627319336 speedup 158.87706466751996

This is crucial, because symmetrization is serial.

TODO: Parallel TODO: Do xc only on the irreducible part of the density

Merge request reports