Unfortunately, the calculation of 3-rd partial derivatives of the slater determinant w.r.t e-coordinates do not fit in the L1/L2 cache
even for moderately large system like Kr-atom.
I ran perf stat -e instructions,cache-misses <executable> and confirmed my assumptions.
I don't see such cache-misses in the Casino with numerical differentiation.
Constrained derivatives.
-
Vladimir_Konjkov
- Posts: 173
- Joined: Wed Apr 15, 2015 3:14 pm
Re: Constrained derivatives.
In Soviet Russia Casino plays you.