Skip to content

Conversation

@abussy
Copy link
Contributor

@abussy abussy commented Nov 25, 2021

Latest updates and features concerning RI-HFX:

  • Some contractions involve dense tensors (especially for the forces). Those are now done with much larger block sizes, enabling better GPU acceleration
  • Hybrid TDDFPT forces are now possible with RI-HFX
  • Automatic RI_FLAVOR switching (from RHO to MO and vice-versa) is now possible. It is called when post-SCF calculations do not have MOs available, but the SCF was converged with the MO flavor (e.g. MP2, RPA, TDDFPT)

@abussy abussy merged commit e26e2d0 into cp2k:master Nov 25, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant