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.

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Libcint 6 中的更新：更多积分、API 改进和 SIMD 优化技术

Libcint 是一个设计用于评估高斯型轨道的解析积分的库。它优先考虑量子化学程序开发的简单性、易用性和效率。在 6.0 版本中，Libcint 支持各种算子的积分计算，例如重叠、库仑、Gaunt、Breit、衰减库仑、Slater 型孪生、汤川势等，以及这些算子的任意阶导数。为了增强库的可用性，Libcint 为所有积分函数提供了统一的函数签名。包含一个代码生成器来自动执行新积分。为了在现代中央处理单元架构上实现更好的性能，该库在代码实现中采用了显式的单指令多数据并行化。