Enabling calculations with ECPs (libgrpp library) #3147
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This PR introduces a new optional library in CP2K.
libgrpp(https://github.com/aoleynichenko/libgrpp) is library for the calculation of ECP integrals with GTOs, with a convenient Fortran interface. The toolchain script was modified accordingly.The bulk of the new code is in
core_ppl.Fandlibgrpp_integrals.F. It enables energy calculations with ECPs, as is the standard in many quantum chemistry codes. This makes 1:1 comparisons easier. The code was carefully tested with a large array of molecules and ECPs, with results differing by only a few micro Ha from Orca. New regtests were also added.Note that forces are not yet available, as the Fortran interface of
libgrppdoes not cover gradients as of yet.