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Add a fast Laplacian evaluator

Open wavefunction91 opened this issue 2 years ago • 1 comments

The mGGA implementation introduced in #84 evaluates the full hessian of the collocation matrix to evaluate the Laplacian. In principle, we should be able to hack gau2grid to produce the Laplacian directly (requiring less memory and fewer data transposes)

wavefunction91 avatar Nov 15 '23 00:11 wavefunction91

This is partially addressed in #111 - GPU code directly evaluates the Laplacian rather than the Hessian

wavefunction91 avatar Apr 02 '24 16:04 wavefunction91