About

GauXC Copyright (c) 2020, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved.

If you have questions about your rights to use or distribute this software, please contact Berkeley Lab's Intellectual Property Office at [email protected].

NOTICE. This Software was developed under funding from the U.S. Department of Energy and the U.S. Government consequently retains certain rights. As such, the U.S. Government has been granted for itself and others acting on its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the Software to reproduce, distribute copies to the public, prepare derivative works, and perform publicly and display publicly, and to permit others to do so.

Synopsis

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) 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 integrators for both CPU and accelerator-based (GPU) architectures. Currently, GPU support is provided through the CUDA framework and is only accessible to NVIDIA GPUs. However, work is underway to provide portable interfaces to these implementations as to allow for use with emerging exascale and post-exascale compute resources (See e.g. PRs for SYCL/DPC++ and HIP ports of GauXC). Evaluation of the XC functional CPU/accelerator architectures is provided by the ExchCXX library. Quadratures generated by the IntegratorXX.

GauXC is a work in progress. Its development has been funded by the U.S. Department of Energy Exascale Computing Project (NWChemEx).

Design Goals

• Provide a stable, portable and high-performance implementation of numerical integrators optimized for the evaluation of XC related quantities in Gaussian basis set KS-DFT on CPU and accelerator based architectures.
• Develop a modern, modular, extensible C++ software infrastructure which allows for flexible and agile development in the field of KS-DFT.

Dependencies

• CMake (3.17+)
• BLAS / LAPACK
• ExchCXX
• IntegratorXX
• Gau2Grid
• MPI (Optional)
• Cereal (Optional)
• Eigen3 (Testing Only)
• CUDA/cuBLAS (Required only if CUDA enabled)
• MAGMA (Optional if CUDA enabled)

Publications

Please cite the following publications if GauXC was used in your publication:

% Algorithm for XC potential assembly and shared-memory CPU implementation
@article{ petrone18_an,
  author={Alessio Petrone and David B. Williams--Young and Shichao Sun and
          Torin F. Stetina and Xiaosong Li},
  title={An Efficient Implementation of Two-Component Relativistic Density 
         Functional Theory with Torque-Free Auxiliary Variables},
  journal={The European Physical Journal B},
  volume={91},
  number={169},
  pages={},
  year={2018},
  doi={10.1140/epjb/e2018-90170-1},
  url={https://link.springer.com/article/10.1140/epjb/e2018-90170-1}
}

% CUDA and distributed memory implementation (CPU/GPU)
@article{ williams20_on,
  author={David B. Williams--Young and Wibe A. de Jong and Hubertus J.J. van Dam and
          Chao Yang},
  title={On the Efficient Evaluation of the Exchange Correlation Potential on 
         Graphics Processing Unit Clusters},
  jorunal={Frontiers in Chemistry},
  pages={Accepted},
  year={2020},
  doi={10.3389/fchem.2020.581058},
  url={https://www.frontiersin.org/articles/10.3389/fchem.2020.581058/abstract},
  preprint={https://arxiv.org/abs/2007.03143}
}

Build Instructions

GauXC provides a CMake build system with automatic dependency management (through FetchContent). As such, a simple CMake invocation will often suffice for most purposes

cmake -H/path/to/gauxc -B/path/to/build [GauXC configure options]
cmake --build /path/to/build

Currently, GauXC is not installable as a separate library (Coming Soon). GauXC may be integrated into existing CMake projects via FetchContent with the following

include(FetchContent)

set( GAUXC_ENABLE_TESTS OFF CACHE BOOL "Disable GauXC Tests" )
# Other GauXC Options (see below)

FetchContent_Declare( gauxc GIT_REPOSITORY https://github/com/wavefunction91/GauXC.git GIT_TAG master )
FetchContent_MakeAvailable( gauxc )


# Create my_target
target_link_libraries( my_target PUBLIC gauxc )

Influential CMake Variables

Variable Name	Description	Default
GAUXC_ENABLE_TESTS	Enable Testing Framework (Catch2)	ON
GAUXC_ENABLE_CEREAL	Enable Cereal serialization (required for testing)	ON
GAUXC_ENABLE_CUDA	Enable CUDA XC integrator	OFF
GAUXC_ENABLE_MAGMA	Enable MAGMA for batched BLAS (No effect if CUDA disabled)	ON
lapack_LIBRARIES	Full LAPACK linker. If unspecified, will attempt to deduce.	--

Example Usage

Coming Soon....

License

GauXC is made freely available under the terms of a modified 3-Clause BSD license. See LICENSE.txt for details.

Acknowledgments

The development of GauXC is supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.