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add calc_force_and_virial #298

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ToruNiina opened this issue May 20, 2021 · 1 comment
Closed

add calc_force_and_virial #298

ToruNiina opened this issue May 20, 2021 · 1 comment

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@ToruNiina
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after adding virial calculation, the performance decreases ~15% in some cases. Maybe it is better to control the virial calculation, by adding calc_force_virial, calc_force_energy_virial, calc_force.

The implementation should be shared among those, by adding some template parameter to use constexpr if, as suggested in #291 .

@ToruNiina
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done by #304 .

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