Andy Simmonett

Jupyter front end for cubeprop

6

## Description I've completely abused matplotlib, to turn it into a cheesy 3D viewer. This could be quite useful for quickly visualizing things and an easy way to make pretty...

Anisotropic polarizabilities

1

This PR adds anisotropic polarizabilities that @JoshRackers and I worked on during his visit. Note that it also contains the fix described in #33, so that I could test the...

Generalized erfc integrals

2

For range separated DFT functionals, we need `a K - b wK` terms, where `a` and `b` are scalars, `K` is the full (`1/r12`) exchange operator and `wK` is the...

Multipole external potential machinery

2

## Description In trying to make a good test case for #2068, I found some normalization problems that are fixed in this PR. Also, the analytic gradients were not implemented,...