Closed tgzhou98 closed 5 years ago
At the moment there are no plans to implement this since the current one-shell-set API is likely to be suboptimal + cooperation with other libraries is needed. There are other libraries that already do this, e.g. https://github.com/dgasmith/gau2grid from @dgasmith
I'm trying to implement a toy dft related program by using libint library. Since the
libint2::Operator
list in the wiki page don't haveV_xc
like operator, I have to divide space to Lebedev-Laikov grids and do integration by myself.So I wonder that is there any API can facilitate this process or a feature can be added?