Reuse stored projectors in AtomicNonlocal forces#1101
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abussy wants to merge 5 commits intoJuliaMolSim:masterfrom
Closed
Reuse stored projectors in AtomicNonlocal forces#1101abussy wants to merge 5 commits intoJuliaMolSim:masterfrom
abussy wants to merge 5 commits intoJuliaMolSim:masterfrom
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Yes, sure, makes sense to re-use what we already computed. @Technici4n Any problems with merging this before #1088 ? |
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Member
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Yes sure sounds good! |
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I'll close this PR for now, I will implement these changes in a new contribution where I optimize the |
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During the calculation of the AtomicNonlocal forces, the projectors are recomputed for each element and k-point. There is no good reason to do that since they are already stored in the TermAtomicNonlocal.
This mostly impacts GPU performance, as relatively slow CPU loops over G + k vectors are avoided. This PR might collide with #1088.