Set Ewald parameters from a given precision

lumol-org / lumol

Universal extensible molecular simulation engine

http://lumol.org/

BSD 3-Clause "New" or "Revised" License

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Closed Luthaf closed 6 years ago

Luthaf commented 6 years ago

The user should provide the cutoff and desired accuracy, and we compute optimal values for alpha and kmax from there.

I took the algorithm to select alpha/kmax from LAMMPS.

Fix #183 Fix #119