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Add a fast Laplacian evaluator #85

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wavefunction91 opened this issue Nov 15, 2023 · 1 comment
Open

Add a fast Laplacian evaluator #85

wavefunction91 opened this issue Nov 15, 2023 · 1 comment

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@wavefunction91
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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 wavefunction91 mentioned this issue Nov 15, 2023
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@wavefunction91
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This is partially addressed in #111 - GPU code directly evaluates the Laplacian rather than the Hessian

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