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Support for more quadratures?

Open susilehtola opened this issue 4 years ago • 6 comments

numgrid sounds like a promising project, but is handicapped by the limitation to a single angular grid aimed for Gaussian basis sets, and the single Becke partitioning. It would be significantly more useful, if it had all the standard radial quadratures, as well as more modern partitionings.

Are there any plans to expand the project in this direction? API changes will become necessary to allow the user choosing the grid.

susilehtola avatar Dec 02 '20 17:12 susilehtola