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RI-HFX| Dense contraction optimization + TDDFT forces + flavor switching #1759

Merged

abussy merged 1 commit into cp2k:master from abussy:RI_HFX_forces

Nov 25, 2021

Contributor

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)


          RI-HFX| Dense contraction optimization + TDDFT forces + flavor switching

8d0cb65

abussy merged commit e26e2d0 into cp2k:master

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