theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
https://grid.qcdevs.org/
GNU Lesser General Public License v3.0
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Levedev Degree 5 #168

Closed Ali-Tehrani closed 1 year ago

Ali-Tehrani commented 1 year ago

This is related to issue #148 and issue #158.

Solved the Lebedev-Laikov quadrature for degree 5 corresponding to number of points 18. This removes the negative weights when the number of points is 14. The tests were updated to include degree=5. The table now includes stars next to grids that have negative degrees

In addition, I've updated the docs to include the correct spherical coordinates that the code supports i.e. phi in [0, \pi) and so sin(\phi) should be there instead of sin(theta).

Also added an Angular Grid jupyter notebook and included it on the website