add AOCache for pbc fftdf dft gradient and response function#3256
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Warlocat wants to merge 2 commits into
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add AOCache for pbc fftdf dft gradient and response function#3256Warlocat wants to merge 2 commits into
Warlocat wants to merge 2 commits into
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By profiling our recent implementation on post-scf gradient for PBC systems, I found a huge waste of time in re-evaluating the same AOs on the same grid many times. This includes
This PR added an AOCache to save the precomputed ao grid values which is a relatively small intermediate, and reuse it in pbc dft response functions and grad.krhf get_veff calculations.
Codes were written by AI and reviewed by myself.