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SENPAI-Molecular-Dynamics / SENPAI

Molecular dynamics simulation software
https://senpaimd.org
GNU General Public License v3.0
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Tetrahedral numerical differentiation #23

Closed munvoseli closed 3 years ago

munvoseli commented 3 years ago

In 3d graphics, gradients are often calculated by sampling points in a tetrahedron rather than an octahedron. This would make the numerical differentiation algorithm use 2/3 as many calls to the potential energy function as it did previously.

munvoseli commented 3 years ago

Whoops, there was a change I forgot to account for