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libintx

https://github.com/valeevgroup/libintx

Science Score: 44.0%

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Repository

Basic Info
  • Host: GitHub
  • Owner: ValeevGroup
  • License: other
  • Language: C++
  • Default Branch: main
  • Size: 5.87 MB
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  • Stars: 20
  • Watchers: 4
  • Forks: 9
  • Open Issues: 3
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Created over 3 years ago · Last pushed about 1 year ago
Metadata Files
Readme Changelog License Citation

README.md

LibintX

LibintX is a library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals. The primary purpose of LibintX is to enable efficient evaluation of 2-body operators in Gaussian AO integrals on accelerated architectures like the CUDA-capable graphical processing units (GPU). However, it can also be used on conventional/central processing units (CPUs).

Until version 1.0 this will remain EXPERIMENTAL code development; expect things to break and APIs to change. https://github.com/ValeevGroup/libintx/ is the public mirror of the private development repo. Don't make PRs against the public mirror; if you wish to collaborate send us a request.

Installation

Prerequisites

Other CMake parameters: - LIBINTXMAXK - maximum primitives - LIBINTXMAXL - maximum angular momentum - LIBINTXMAXX - maximum auxillary angular momentum - LIBINTXGPUMAX_SHMEM - maximum GPU shared memory per threadblock

Building

  • configure: \ cd libintx \ cmake -B ./build \ cd ./build \ with CUDA: \ cmake -DLIBINTX_CUDA=ON -DCMAKE_CUDA_ARCHITECTURES=70 . \ with HIP: \ export PATH=$PATH:/opt/rocm/bin # or wherever hipcc lives cmake -DLIBINTX_HIP=1 . \ with libint2 as perf reference: \ cmake -DLIBINTX_LIBINT2=ON .
  • build: \ cmake --build .
  • 3-center tests and benchmarks: \ cmake --build . --target libintx.gpu.md3.test \ ./tests/libintx.gpu.md3.test cmake --build . --target libintx.gpu.md3.perf \ ./tests/libintx.gpu.md3.benchmarks
  • 4-center tests and benchmarks: \ cmake --build . --target libintx.gpu.md4.test \ ./tests/libintx.gpu.md4.test cmake --build . --target libintx.gpu.md4.perf \ ./tests/libintx.gpu.md4.benchmarks

Python

  • Configure with LIBINTX_PYTHON=TRUE
  • Build libintx-python target

Using

Still work in progress. Read through test programs and/or contact Andrey, asadchev@gmail.com

Developers

LibintX is developed by the Valeev Group at Virginia Tech.

License

LibintX is freely available under the terms of the LGPL v3+ licence. See the included LICENSE file for details. If you are interested in using LibintX under different licensing terms, please contact us.

How to Cite

See the enclosed LICENSE file.

Acknowledgements

Development of LibintX is made possible by the support provided by the Department of Energy Exascale Computing Project (NWChemEx subproject).

Owner

  • Name: Valeev Group
  • Login: ValeevGroup
  • Kind: organization
  • Email: efv@vt.edu
  • Location: Virginia Tech

Citation (CITATION) 

                     CITING RESULTS PRODUCED WITH LIBINT

If you publish results using LIBINT, please cite it using:

An unmodified standard release:

LibintX: A library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals, Version X.Y.Z
Andrey Asadchev and Edward F. Valeev, https://github.com/ValeevGroup/LibintX .

A modified release:

LibintX: A library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals, Version X.Y.Z
Andrey Asadchev and Edward F. Valeev, https://github.com/ValeevGroup/LibintX . Modified by An Author, institution, location, year.

The literature citation for the present release in bibtex format is:

@Misc{LibintX,
  author = "Andrey~Asadchev and Edward~F.~Valeev",
  title = "LibintX: A library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals",
  howpublished = "https://github.com/ValeevGroup/LibintX",
  note = "version 0.1.0",
  year =         2023
}

We also request that the users cite the papers describing the algorithmic developments and implementation of LibintX:

- Obara-Saika evaluation of 3-center AO integrals and DF-based Coulomb matrix evaluation is described in

@article{DOI:10.1021/acs.jctc.2c00995,
  title = {Memory-{{Efficient Recursive Evaluation}} of 3-{{Center Gaussian Integrals}}},
  author = {Asadchev, Andrey and Valeev, Edward F.},
  year = {2023},
  month = mar,
  journal = {Journal of Chemical Theory and Computation},
  volume = {19},
  number = {6},
  pages = {1698--1710},
  doi = {10.1021/acs.jctc.2c00995},
  url = {https://pubs.acs.org/doi/10.1021/acs.jctc.2c00995},
  langid = {english}
}

Also, please include the scientific citations for the basis sets you use.

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