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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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Integration of the Sphere with Maximum Determinant Points #237

Open PaulWAyers opened 10 months ago

PaulWAyers commented 10 months ago

It came up yesterday in discussions whether there might be alternatives to spherical designs and Lebedev-style quadrature on the sphere. An alternative, with nonequal but always positive weights, is the maximum determinant stategy.

Up to a degree of 200, the points/weights are available here.

Incidentally, the same web page has one spherical design beyond what we have right now, for degree 325.

This isn't an especially high priority, but is a nice starter issue and something fun to play with.

Ali-Tehrani commented 10 months ago

Note that when someone adds the new grid, they should also change MANIFEST.in to include the data files when installing and to also change the tests in test_atomgrid.py and test_molgrid.py. This can be easily done since it uses @pytest.mark.parameterize