[CP2K:55] New OT Algorithms

[Juerg Hutter]

> Hi,
>
> It would be nice if someone could comment on the advantages of the new OT
> algorithm.

This is an algorithm that uses only matrix multiplications. The old OT
also only uses matrix multiplications for small rotations, as it is
the case in MD simulations.
The advantage of the new method is, that it uses less matrix
multiplications. You can see the difference in timings for
systems larger than 10'000-20'000 basis functions.

regards

Juerg Hutter


>
> Thanks,
>
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