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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Add user defined libint2::Operator to calculate exchange correlation matrix #116

Closed tgzhou98 closed 5 years ago

tgzhou98 commented 5 years ago

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 have V_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?

evaleev commented 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