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

TL;DR

The p$^ extdagger$q package is a Python library that automates the generation of optimized C++ and Python code for advanced quantum chemistry methods, significantly expanding its capabilities since 2021.

Contribution

This work introduces new features in the p$^ extdagger$q package, including support for boson operators, coupled fermion-boson operators, and code optimization techniques.

Findings

Expanded functionality for quantum chemistry operators.

Code generation with minimized floating-point operations.

Support for multiple programming languages.

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.