Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

中文翻译：

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Psi4NumPy：用于参考实现和快速开发的交互式量子化学编程环境

P si 4N um P y演示了从开源P si 4程序到流行的N um P y的高效计算内核的使用Python中用于线性代数的库，可帮助快速开发用于新量子化学方法的清晰易懂的Python计算机代码，同时保持相对较低的执行时间。使用这些工具，已经为许多方法创建了参考实现，包括自洽场（SCF），SCF响应，多体摄动理论，耦合群理论，配置相互作用和对称适应的摄动理论。此外，一些参考代码已集成到Jupyter笔记本中，从而允许将背景，基础理论和公式信息与实现相关联。P si 4N um P y工具和相关的参考实现可以降低量子化学方法未来发展的障碍。这些实现还展示了P si 4程序采用的混合C ++ / Python编程方法的强大功能。