GauXC

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) and exact-exchange (K) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT). GauXC provides efficient, scalable distributed memory XC and K integrators for both CPU and accelerator-based (GPU) architectures.

• C++ API reference
  • Molecule and atom types
  • Basis set and shell types
  • Molecular grid types
  • Runtime environment
  • Load balancing
  • Exchange-correlation integrator
  • Macro definitions