Luca Frediani
This is a brief summary of the discussion @bast and me have had about the `XC_CONTRACTED` mode of `XCFun` and how it is used, for future reference, and what we...
Is there any good (code-related) reason to keep 1- and 2-el operators separate in the code? As a matter of coding, this distinction seems to me rather arbitrary. I'm starting...
It would be a good idea to follow @robertodr 's suggestion and implement writing files using NumPy formats. Currently we write trees only as binary files which limits their reusability...
The current ZORA implementation has a major flaw. The $\kappa$ function is projected "as is", which means that its precision is significantly reduced, because the function is essentially one in...