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arXiv · 2501.08882

Automated Quantum Chemistry Code Generation with the p$^\dagger$q Package

Marcus D. Liebenthal·Stephen H. Yuwono·Lauren N. Koulias·Run R. Li·Nicholas C. Rubin·A. Eugene DePrince III
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Abstract

This article summarizes recent updates to the p$^\dagger$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.

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Marcus D. Liebenthal, Stephen H. Yuwono, Lauren N. Koulias, Run R. Li, Nicholas C. Rubin, A. Eugene DePrince III. 2025-01-15. Automated Quantum Chemistry Code Generation with the p$^\dagger$q Package. https://arxiv.org/abs/2501.08882

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