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RI-HFX forces #1688

Merged
merged 1 commit into from
Oct 27, 2021
Merged

RI-HFX forces #1688

merged 1 commit into from
Oct 27, 2021

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abussy
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@abussy abussy commented Oct 22, 2021

Implementation of RI-HFX forces based on sparse DBCSR tensor contractions. The new code is an extension of the work by @pseewald. New features cover:

  • RI-HFX forces in the RHO and MO flavors
  • Possibility of using a shorter range RI metric (for both flavors)
  • Stress tensor

Additionally, the option of using RI-HFX was generalized throughout the code. It is now available for (although only in the RHO flavor):

  • RPA
  • MP2 (including gradients)
  • TDDFPT (not including forces)
  • LINRES

Some of the SCF RI-HFX routines where refactored for performance. In particular, alloc_block_3c now avoids allocating tons of arrays and build_3c_integrals was OMP parallelized.

Relevant regtests were added.

@abussy abussy merged commit 51cc574 into cp2k:master Oct 27, 2021
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