Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

<div> <div> <div> <p><i>Psi4NumPy</i> demonstrates the use of efficient computational kernels from the open- source <i>Psi4</i> program through the popular <i>NumPy</i> 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. Further, several reference codes have been integrated into Jupyter notebooks, allowing background and explanatory information to be associated with the imple- mentation. <i>Psi4NumPy</i> tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementa- tions also demonstrate the power of the hybrid C++/Python programming approach employed by the <i>Psi4</i> program. </p> </div> </div> </div>