Back to Search Start Over

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques.

Authors :
Sun, Qiming
Source :
Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-11. 11p.
Publication Year :
2024

Abstract

Libcint is a library designed for the evaluation of analytical integrals for Gaussian type orbitals. It prioritizes simplicity, ease of use, and efficiency for the development of quantum chemistry programs. In the release of version 6.0, Libcint supports the computation of integrals for various operators, such as overlap, Coulomb, Gaunt, Breit, attenuated Coulomb, Slater-type geminals, and Yukawa potential, as well as arbitrary orders of derivatives for these operators. To enhance the usability of the library, Libcint provides a uniform function signature for all integral functions. A code generator is included to automate the implementation of new integrals. To achieve better performance on modern central processing unit architectures, the library employs explicit single instruction multiple data parallelization in the code implementation. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
160
Issue :
17
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
177080525
Full Text :
https://doi.org/10.1063/5.0200293