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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:
Additionally, the option of using RI-HFX was generalized throughout the code. It is now available for (although only in the RHO flavor):
Some of the SCF RI-HFX routines where refactored for performance. In particular,
alloc_block_3c
now avoids allocating tons of arrays andbuild_3c_integrals
was OMP parallelized.Relevant regtests were added.