Issue 21, 2024

Code generation in ORCA: progress, efficiency and tight integration

Abstract

An improved version of ORCA's automated generator environment (ORCA-AGE II) is presented. The algorithmic improvements and the move to C++ as the programming language lead to a performance gain of up to two orders of magnitude compared to the previously developed PYTHON toolchain. Additionally, the restructured modular design allows for far more complex code engines to be implemented readily. Importantly, we have realised an extremely tight integration with the ORCA host program. This allows for a workflow in which only the wavefunction Ansatz is part of the source code repository while all actual high-level code is generated automatically, inserted at the appropriate place in the host program before it is compiled and linked together with the hand written code parts. This construction ensures longevity and uniform code quality. Furthermore the new developments allow ORCA-AGE II to generate parallelised production-level code for highly complex theories, such as fully internally contracted multireference coupled-cluster theory (fic-MRCC) with an enormous number of contributing tensor contractions. We also discuss the automated implementation of nuclear gradients for arbitrary theories. All these improvements enable the implementation of theories that are too complex for the human mind and also reduce development times by orders of magnitude. We hope that this work enables researchers to concentrate on the intellectual content of the theories they develop rather than be concerned with technical details of the implementation.

Graphical abstract: Code generation in ORCA: progress, efficiency and tight integration

Supplementary files

Article information

Article type
Paper
Submitted
30 1月 2024
Accepted
06 5月 2024
First published
07 5月 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 15205-15220

Code generation in ORCA: progress, efficiency and tight integration

M. H. Lechner, A. Papadopoulos, K. Sivalingam, A. A. Auer, A. Koslowski, U. Becker, F. Wennmohs and F. Neese, Phys. Chem. Chem. Phys., 2024, 26, 15205 DOI: 10.1039/D4CP00444B

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