Remove for loop from EwaldCalculator #84
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PicoCentauri
approved these changes
Oct 21, 2024
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Since we're unlikely to return on this, and since there's another version which is ~10% faster, why not implementing that? I think there's just some multidimensional charge reshaping to figure out. |
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I'm happy to change to your other version if/when it passes all the tests. If anyone has the bandwidth to make that happen fast, that would be great. |
Replaced previous use of broadcasting with einsum, removed check of charges shape -- this is enforced at the calculator level now.
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Pushed a more readable version. Very slightly slower than the turbo-optimised version from @ceriottm , but at least I'm confident I'll be able to still understand this in a few months. I think we should merge this ASAP and optimise more if needed later. |
PicoCentauri
approved these changes
Oct 21, 2024
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Fix #80, by @ceriottm
This passes the test suite, but I'd appreciate some feedback from @kvhuguenin or some other original dev to make sure that all the charge reshaping is handled correctly. Thanks!
📚 Documentation preview 📚: https://torch-pme--84.org.readthedocs.build/en/84/