https://github.com/wavefunction91/macis
A modern C++ library for high-performance configuration interaction methods
https://github.com/wavefunction91/macis
Last synced: 11 months ago
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A modern C++ library for high-performance configuration interaction methods
- Host: GitHub
- URL: https://github.com/wavefunction91/macis
- Owner: wavefunction91
- License: other
- Created: 2021-06-26T02:31:24.000Z (almost 5 years ago)
- Default Branch: master
- Last Pushed: 2025-03-07T13:12:36.000Z (over 1 year ago)
- Last Synced: 2025-04-10T09:07:40.557Z (about 1 year ago)
- Language: C++
- Homepage:
- Size: 36.4 MB
- Stars: 16
- Watchers: 6
- Forks: 5
- Open Issues: 8
-
Metadata Files:
- Readme: README.md
- License: LICENSE.txt
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README
# About
Many-Body Adaptive Configuration Interaction Suite (MACIS) Copyright (c) 2023,
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
IPO@lbl.gov.
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
The Many-Body Adaptive Configuration Interaction Suite (MACIS) is a modern,
modular C++ library for high-performance quantum many-body methods based on
configuration interaction (CI). MACIS currently provides a reuseable and
extentible interface for the development of full CI (FCI), complete
active-space (CAS) and selected-CI (sCI) methods for quantum chemistry.
Efforts have primarily been focused on the development of distributed memory
variants of the adaptive sampling CI (ASCI) method on CPU architectures,
and work is underway to extend the functionality set to other methods
commonly encountered in quantum chemistry and to accelerator architectures
targeting exascale platforms.
MACIS is a work in progress. Its development has been funded by the
Computational Chemical Sciences (CCS) program of the U.S. Department of Energy
Office of Science, Office of Basic Energy Science (BES). It was originally
developed under the Scalable Predictive Methods for Excitations and Correlated
Phenomena [(SPEC)](https://spec.labworks.org/home) Center.
## Main Contributors
* David Williams-Young (LBNL): dbwy [at] lbl [dot] gov
* Carlos Mejuto Zaera (SISSA)
* Norm Tubman (NASA)
# Dependencies
* CMake (3.14+)
* BLAS / LAPACK
* [BLAS++](https://github.com/icl-utk-edu/blaspp) / [LAPACK++](https://github.com/icl-utk-edu/lapackpp)
* [`std::mdspan`](https://en.cppreference.com/w/cpp/container/mdspan) with [Kokkos](https://github.com/kokkos/mdspan) extensions
* spdlog
* MPI (Optional)
* OpenMP (Optional)
* Boost (Optional)
* Catch2 (Testing)
# Publications
Please cite the following publications if MACIS was used in your publication or
software:
```
% Distributed Memory ASCI Implementation
@article{williams23_distributed_asci,
title={A parallel, distributed memory implementation of the adaptive
sampling configuration interaction method},
author={David B. Williams-Young and Norm M. Tubman and Carlos Mejuto-Zaera
and Wibe A. de Jong},
journal={The Journal of Chemical Physics},
volume={158},
pages={214109},
year={2023},
doi={10.1063/5.0148650},
preprint={https://arxiv.org/abs/2303.05688},
url={https://pubs.aip.org/aip/jcp/article/158/21/214109/2893713/A-parallel-distributed-memory-implementation-of}
}
```
# Build Instructions
MACIS provides a CMake build system with automatic dependency management (through [FetchContent](https://cmake.org/cmake/help/latest/module/FetchContent.html)).
As such, a simple CMake invocation will often suffice for most purposes
```
cmake -S /path/to/macis -B /path/to/build [MACIS configure options]
cmake --build /path/to/build
```
MACIS is linkable both as an installed library as well as a CMake subproject via `FetchContent`
```
# MACIS Discovery
find_package( macis REQUIRED )
target_link_libraries( my_target PUBLIC macis::macis )
```
```
# MACIS as CMake Subproject
include(FetchContent)
# Set MACIS CMake options (see below)
# Pull master branch of MACIS
FetchContent_Declare( macis
GIT_REPOSITORY https://github/com/wavefunction91/MACIS.git
GIT_TAG master
)
FetchContent_MakeAvailable( macis )
# Link to target
target_link_libraries( my_target PUBLIC macis::macis )
```
## Influential CMake Variables
| Variable Name | Description | Default |
|----------------------------|-----------------------------------------------------------|----------|
| `MACIS_ENABLE_OPENMP` | Enable OpenMP Bindings | `ON` |
| `MACIS_ENABLE_MPI` | Enable MPI Bindings | `ON` |
| `MACIS_ENABLE_BOOST` | Enable Boost Bindings | `ON` |
| `BLAS_LIBRARIES` | Full BLAS linker. | -- |
| `LAPACK_LIBRARIES` | Full LAPACK linker. | -- |
| `BUILD_TESTING` | Whether to build unit tests | `ON` |
# Example Usage
Coming Soon.... See `tests/standalone_driver.cxx` for an example end-to-end
invocation of MACIS for CAS-CI, CAS-SCF and ASCI-CI.
Have a question, comment or concern? Open an [Issue](https://github.com/wavefunction91/MACIS/issues) or start a
[Discussion](https://github.com/wavefunction91/MACIS/discussions).
# License
MACIS is made freely available under the terms of the LBNL modified 3-Clause BSD
license. See LICENSE.txt for details.
# Acknowledgments
The development of MACIS has ben supported by the Center for Scalable
Predictive methods for Excitations and Correlated phenomena (SPEC), which is
funded by the U.S. Department of Energy (DoE), Office of Science, Office of
Basic Energy Sciences, Division of Chemical Sciences, Geosciences and
Biosciences as part of the Computational Chemical Sciences (CCS) program at
Lawrence Berkeley National Laboratory under FWP 12553.