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Code generation in ORCA: progress, efficiency and tight integration.

Marvin H Lechner1, Anastasios Papadopoulos1, Kantharuban Sivalingam1

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ORCA-AGE II, an automated code generator, now uses C++ for significant performance gains and handles complex theories like fic-MRCC. This enhances computational chemistry research by automating code generation and reducing development time.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Software Development

Background:

  • The ORCA-AGE (automated generator environment) toolchain previously used Python for generating computational chemistry code.
  • Developing complex quantum chemical theories requires significant programming effort and time.

Purpose of the Study:

  • To present ORCA-AGE II, a significantly improved version of the automated code generator.
  • To enhance performance, modularity, and integration with the ORCA quantum chemistry software.
  • To enable the implementation of highly complex theoretical methods and automated gradient calculations.

Main Methods:

  • Rewriting the ORCA-AGE toolchain in C++ for performance optimization.
  • Implementing a modular design for easier integration of complex code engines.
  • Achieving tight integration with the ORCA host program for automated code generation and compilation.
  • Developing capabilities for generating parallelized production-level code for advanced theories like fic-MRCC.

Main Results:

  • Achieved performance gains of up to two orders of magnitude compared to the Python version.
  • Enabled the generation of parallelized code for highly complex theories, including fully internally contracted multireference coupled-cluster (fic-MRCC) theory.
  • Demonstrated automated implementation of nuclear gradients for arbitrary theories.
  • Ensured longevity and uniform code quality through automated generation and integration.

Conclusions:

  • ORCA-AGE II significantly accelerates the development and implementation of advanced computational chemistry methods.
  • The tool enables researchers to focus on theoretical development rather than implementation details.
  • This advancement facilitates the study of theories previously too complex for practical implementation.