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

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Summary
This summary is machine-generated.

The p†q package now supports more quantum chemistry calculations, including boson and coupled fermion-boson operators. It also generates optimized C++ and Python code to minimize computations.

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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.