Hybrid benchmark for RI-MP2 and RI-dRPA.
This benchmark is a single-point energy calculation using 2nd order Moeller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.
To run these benchmarks, CP2K needs to be compiled with libint support (-D__LIBINT).
Libint library has to be compiled such that higher angular momentum can be computed
(see: libint-cp2k/README, use,
for example, --with-libint-max-am=6 --with-libderiv-max-am1=5.
It is advantageouss to have a OMP/MPI hybrid code (cp2k.psmp). In particular the RI-MP2 and RI-dRPA inputs are suitable for being used with 2 threads per task.