Hybrid benchmark for RI-MP2 and RI-dRPA (64-H2O-TZ)
===================================================

Input files:
H2O-64-PBE-TZ.inp     -> needed to generate an initial wfn for the SCF runs
H2O-64-RI-MP2-TZ.inp  -> actual RI-MP2 benchmark
H2O-64-RI-dRPA-TZ.inp -> actual RI-dRPA benchmark

Additional files:
BASIS_H2O     -> contains the primary and auxiliary(RI) basis sets 
POTENTIAL_H2O -> contains the GTH pseudo potentials
H2O-64.xyz    -> geometry in xyz format

the additional files t_c_g.dat is needed for the RI-MP2 run, and can be found in the tests/QS directory.

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: tools/hfx_tools/libint_tools/README_LIBINT),
use, for example, --with-libint-max-am=6 --with-libderiv-max-am1=5.

It is advantages 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.

Perform the benchmark calculations:
1) run H2O-64-PBE-TZ.inp (50 s with 128 MPI x 2 OMP, total number of cores 256), 
   this will generate the file H2O-64-PBE-TZ-RESTART.wfn, necessary for the other two runs.
2) run H2O-64-RI-MP2-TZ.inp for RI-MP2 (around 18 min.* on 1024 MPI x 2 OMP, total number of cores 2048)
3) run H2O-64-RI-dRPA-TZ.inp for RI-dRPA (around 12 min.* on 1024 MPI x 2 OMP, total number of cores 2048)

*) The timings have been obtained on CRAY-XE6 (MonteRosa@CSCS)   

