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Made one dimensional grids notebook #201

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merged 10 commits into from
Jan 4, 2024
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marco-2023
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@FarnazH FarnazH self-requested a review January 3, 2024 13:56
BeckeRTransform of certain OneDGrids with points at 1.0 (like Trapezoidal)
resulted in RuntimeWarning: divide by zero encountered in deriv and deriv2 methods.
To avoid printing a warning message, the zero devision was disabled.
To simply tutorials and make it easier to keep track of the name of
1-dimensional grids, name was added as a class attribute.
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Thanks @marco-2023. The 3 commits above include my changes/updates; let me know if you have any questions. I have no further comments at this point.

@FarnazH FarnazH requested a review from Ali-Tehrani January 3, 2024 18:21
Ali-Tehrani and others added 3 commits January 3, 2024 17:37
- Add relative error for [0, infty) integration
- Added log plot to one of the plots
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Looks good to me. I've added a subplot including a log plot for the radial grid transformation and added relative error as well to the radial grid transformation.

@FarnazH FarnazH merged commit a10ebd0 into theochem:master Jan 4, 2024
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3 participants