Project deliverable

D1.2 - Report on pre-release of open-source human-readable implementation of QMCkl

  • 29 Oct 2021
  • .

There are three different Quantum Monte Carlo (QMC) codes in the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excellence (CoE), TurboRVB, Champ, and QMC=Chem, each with its own strengths and weaknesses. Instead of optimizing the three codes independently for exascale architectures, or re-writing a new monolithic code, our strategy is instead to design a new library, Quantum Monte Carlo kernel library (QMCkl), containing the state-of-the-art expertise in the implementation of specific kernels present in each of the three codes. The functions available in this library will allow all the codes to benefit from the optimal implementation of the major kernels of QMC. The three main objectives driving the development of QMCkl are performance, productivity and portability.