Closed evaleev closed 10 months ago
switch to shell-based screening in https://github.com/m-a-d-n-e-s-s/madness/commit/8523617d827b6278f6f01a546818da8703027601 that supports anisotropic interactions did not account for shells entirely outside the simulation cell ... this causes qualitative errors in application of periodic GFs, but non-periodic case is also affected (imperceptibly?).
switch to shell-based screening in https://github.com/m-a-d-n-e-s-s/madness/commit/8523617d827b6278f6f01a546818da8703027601 that supports anisotropic interactions did not account for shells entirely outside the simulation cell ... this causes qualitative errors in application of periodic GFs, but non-periodic case is also affected (imperceptibly?).