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theochem / BFit Public

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Laplacian#32

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Ali-Tehrani wants to merge 11 commits intotheochem:mastertheochem/BFit:masterfrom

Ali-Tehrani:laplacianAli-Tehrani/BFit:laplacianCopy head branch name to clipboard

Conversation Commits11 (11)Checks Files changed

Open

Laplacian#32
Ali-Tehrani wants to merge 11 commits intotheochem:masterfrom
Ali-Tehrani:laplacian

Commits

Commits on May 18, 2022

Add second derivative and laplacian to atomic dens
Ali-Tehrani
committed
Add tests for second deriv of molecular orbital
Ali-Tehrani
committed
Add hydrogen test for laplacian atomic dens
Ali-Tehrani
committed

Commits on Jun 6, 2022

Add option for normalization to Slater orbital
Ali-Tehrani
committed
Fix taking derivative of slater orbital
Ali-Tehrani
committed
Fix taking second derivative of Slater-orbital
Ali-Tehrani
committed
Fix taking kinetic energy
Ali-Tehrani
committed
Fix taking Laplacian of atomic density
Ali-Tehrani
committed
Improve documentation
Ali-Tehrani
committed

Commits on Jun 7, 2022

Add comments for computing 1st & 2nd deriv for r
FarnazH
committed
Rename method for computing 1st derivative
FarnazH
committed

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