Divyansh Agrawal
Divyansh Agrawal
I have create a PR for this issue!
@cclauss can you approve this if its okay?
@cclauss Sorry for so many commits! I dont have much experience contributing so i did make a few mistakes! Please check if any more changes are required!
Can this be merged or are there any changes required?
Hey @PaulWAyers @gabrielasd @marco-2023 I’ve reviewed the Overlapscreening document by Paul and found it very insightful for understanding the theoretical basis of the overlap screening we’ll implement in GBasis. What...
Also following up on my previous message I just completed understanding the second notes attached where there is a mention of 2 - electron orbitals. I had a questions regrading...
For atom-level screening, I plan to compute a single cutoff 𝑑𝐴𝐵=max s,t d As:Bt per atom pair, as described in your notes using the smallest exponents across all shells. Are...
Thanks for your feedback ! I was also looking through the gbasis repository and I see that the current function implements shell-level screening for overlap integrals. It checks if screening...
Ahh right I see you mean about the idea of using pairwise cutoffs for three shells as it might not be the best long-term approach, like it might scale poorly...
can i know a little detail about the issue?