Sun Qiming
Quantum Engine LLC, Lacey, Washington 98516, USA.
J Chem Phys. 2024 May 7;160(17). doi: 10.1063/5.0200293.
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.
Libcint是一个用于评估高斯型轨道分析积分的库。它在量子化学程序开发中优先考虑简单性、易用性和效率。在6.0版本发布时，Libcint支持计算各种算符的积分，如重叠、库仑、冈特、布雷特、衰减库仑、斯莱特型双电子、汤川势，以及这些算符的任意阶导数。为了提高库的可用性，Libcint为所有积分函数提供统一的函数签名。包含一个代码生成器以自动实现新的积分。为了在现代中央处理器架构上实现更好的性能，该库在代码实现中采用显式单指令多数据并行化。
