Code

Laplacian method for Species class#131

Code

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marco-2023 merged 9 commits intomastertheochem/AtomDB:masterfrom add_laplaciantheochem/AtomDB:add_laplacianCopy head branch name to clipboardDec 21, 2024

+165-44

Commits

Commits on Nov 18, 2024

• Support computation of density laplacian (WIP)

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Commits on Nov 25, 2024

• Add Laplacian of the density method to Species class.

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• Correct value asinged to second derivative of the density in numeric dataset compilation script.

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Commits on Nov 28, 2024

• Minor changes to dd_dens and laplacian functions in Species class.

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• Update tests for numeric HF dataset.

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Commits on Nov 29, 2024

• Update numeric HF test files.

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• Fix hardcoded path to raw data in compilation function.

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Commits on Dec 16, 2024

• Change kwd argument to positional argument in helper function.

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Commits on Dec 21, 2024

• Add backward numpy compatibility to test_numerical_hf_atomic_density

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