initial optimizations to ewald code#24
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riyasharr wants to merge 7 commits intoflatironinstitute:ewaldfrom
Open
initial optimizations to ewald code#24riyasharr wants to merge 7 commits intoflatironinstitute:ewaldfrom
riyasharr wants to merge 7 commits intoflatironinstitute:ewaldfrom
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blackwer
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Oct 28, 2025
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Looks pretty good. I haven't run it but it all seems reasonable
examples/ewald_total.cpp
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| Real *pot_part = &(pot_sorted[0]) + Short.box_begin[box]; | ||
| const int *box_corner = &Short.box_corners[box * n_dim]; | ||
| std::vector<Real> offset(n_dim, 0.0); |
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eventually we just template on n_dim, so std::array<Real, n_dim> will be good as it's guaranteed to be a stack allocation (WAY cheaper than std::vector which will default to heap without a custom allocator). I'd just constexpr n_dim = 3 now if it's not already a template argument.
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