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.
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Vladimir_Konjkov
- Posts: 188
- Joined: Wed Apr 15, 2015 3:14 pm
Re: Constrained derivatives.
dark matter makes up most of something
but no one knows exactly what
it holds the galaxies together
like feelings no one talks about
but no one knows exactly what
it holds the galaxies together
like feelings no one talks about