numgrid
numgrid copied to clipboard
dftlibs
Numerical integration grid for molecules.
This possible problem was pointed out by @jaimeaxel. https://github.com/dftlibs/numgrid/blob/master/numgrid/AtomGrid.cpp#L94-L95
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...
To address #39 but also other smaller issues that I was unhappy with I am in the process of rewriting the code from ground up. Rewrite is basically done and...