Automated Quantum Chemistry Code Generation with the p^†q Package.

Area of Science:

• Quantum Chemistry
• Computational Physics
• Scientific Software Development

Background:

• The p^†q package is a C++ accelerated Python library designed for quantum chemistry.
• It focuses on generating equations and code for singly referenced many-body methods.
• Previous versions supported coupled-cluster (CC) and equation-of-motion (EOM) CC theory.

Purpose of the Study:

• To summarize recent functional expansions and development updates to the p^†q package since 2021.
• To highlight new capabilities in handling diverse quantum mechanical operators and subspaces.
• To detail advancements in code generation for computational efficiency.

Main Methods:

• Expansion of operator support to include boson, coupled fermion-boson, and unitary cluster operators.
• Inclusion of non-particle-conserving EOM operators and enhanced spin tracing capabilities.
• Development of code generation features for optimizing floating-point operations.

Main Results:

• The p^†q package now accommodates a broader range of quantum mechanical systems and theoretical formalisms.
• New functionalities enable more complex calculations within many-body quantum chemistry.
• Generated code benefits from optimization techniques like contraction order optimization and term fusion.

Conclusions:

• The recent updates significantly enhance the versatility and efficiency of the p^†q package.
• These improvements facilitate advanced research in many-body quantum chemistry.
• The package provides a powerful tool for computational scientists in the field.