This article summarizes recent updates to the p†q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-reference many-body quantum chemistry methods such as coupled-cluster (CC) and equation-of-motion (EOM) CC theory. Since 2021, the functionality in \pq has expanded to include boson operators, coupled fermion-boson operators, unitary cluster operators, non-particle-conserving EOM operators, spin tracing, multiple single-particle subspaces, and more. Additional developments allow for the generation of C++ and Python code that minimizes floating-point operations via contraction order optimization, sub-expression elimination, and the fusion of similar terms.
@article{arxiv.2501.08882,
title = {Automated Quantum Chemistry Code Generation with the p$^\dagger$q Package},
author = {Marcus D. Liebenthal and Stephen H. Yuwono and Lauren N. Koulias and Run R. Li and Nicholas C. Rubin and A. Eugene DePrince},
journal= {arXiv preprint arXiv:2501.08882},
year = {2025}
}