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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.
The text was updated successfully, but these errors were encountered:
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
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.
The text was updated successfully, but these errors were encountered: