ExchCXX 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.
ExchCXX is a modern C++ library for the evaluation of exchange-correlation (XC) functionals required for density functional theory (DFT) calculations. In addition to providing high-level wrappers for the ubiquitous Libxc library for the CPU evaluation of XC functionals, ExchCXX also provides locally developed implementations of a small subset of XC functionals which may be evaluated either on the host (CPU) or device (GPU, FPGA, etc). 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.
ExchCXX is a work in progress. Its development has been funded by the U.S. Department of Energy Exascale Computing Project (NWChemEx).
- Provide a modern C++ wrapper around various XC functional libraries (Libxc, XCFun, etc)
- Provide stable, portable and high-performance implementations for the evaluation of XC functionals on various accelerator architectures (GPUs, FPGAs, etc)
// Setup the B3LYP Functional
using namespace ExchCXX;
auto backend = Backend::builtin; // Set to Backend::libxc for Libxc wrapper
auto func = Functional::B3LYP;
auto polar = Spin::Polarized; // Set to Unpolarized for unpolaried calculation
XCFunctional b3lyp( backend, func, polar );
// Evaluate on Host (CPU)
size_t npts = ...;
std::vector<double>
rho(b3lyp.rho_buffer_len(npts)),
sigma(b3lyp.sigma_buffer_len(npts)),
exc(b3lyp.exc_buffer_len(npts)),
vrho(b3lyp.vrho_buffer_len(npts)),
vsigma(b3lyp.vsigma_buffer_len(npts));
// Set up rho / gamma
b3lyp.eval_exc_vxc( npts, rho.data(), gamma.data(), exc.data(), vrho.data(),
vgamma.data() );
// Evaluate on the Device (GPU)
cudaStream_t stream = ...;
double *rho_device, *gamma_device, *exc_device, *vrho_device, *vgamma_device;
// Allocate device memory
// Send rho / gamma to device
b3lyp.eval_exc_vxc_device( npts, rho_device, gamma_device, exc_device, vrho_device,
vgamma_device, stream );
| Name | Libxc Identifier | ExchCXX Identifier | Device? |
|---|---|---|---|
| Slater Exchange | XC_LDA_X |
Kernel::SlaterExchange |
Y |
| Vosko-Wilk-Nusair III | XC_LDA_C_VWN_3 |
Kernel::VWN3 |
Y |
| Vosko-Wilk-Nusair V | XC_LDA_C_VWN_RPA |
Kernel::VWN5 |
Y |
| Perdew-Burke-Ernzerhof (Exchange) | XC_GGA_X_PBE |
Kernel::PBE_X |
Y |
| Perdew-Burke-Ernzerhof (Correlation) | XC_GGA_C_PBE |
Kernel::PBE_C |
Y |
| Perdew-Wang 91 (LDA) | XC_LDA_C_PW |
Kernel::PW91_LDA |
Y |
| Perdew-Wang 91 (LDA) Modified | XC_LDA_C_PW_MOD |
Kernel::PW91_LDA_MOD |
Y |
| Perdew-Wang 91 (LDA) RPA | XC_LDA_C_PW_RPA |
Kernel::PW91_LDA_RPA |
Y |
| Perdew-Zunger 86 | XC_LDA_C_PZ |
Kernel::PZ86_LDA |
Y |
| Perdew-Zunger 86 Modified | XC_LDA_C_PZ_MOD |
Kernel::PZ86_LDA_MOD |
Y |
| Becke Exchange 88 | XC_GGA_X_B88 |
Kernel::B88 |
Y |
| Lee-Yang-Parr | XC_GGA_C_LYP |
Kernel::LYP |
Y |
| PBE0 | XC_HYB_GGA_XC_PBEH |
Kernel::PBE0 |
Y |
| B3LYP | XC_HYB_GGA_XC_B3LYP |
Kernel::B3LYP |
Y |
Although ExchCXX may in principle wrap any XC functional implemented by third-party software, generating these interfaces must currently be done by hand. As such, if there is a functional that you would like to see wrapped in either host or device code, please create a GitHub issue which details your request. Alternatively, I am more than happy to accept pull-requests if you have made the changes locally and would like to see them integrated in upstream.
ExchCXX is made freely available under the terms of a modified 3-Clause BSD license. See LICENSE.txt for details.
The development of ExchCXX 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.