The SHARK integral generation and digestion system

• Published in: Journal of Computational Chemistry
• Main Author: Neese, F.
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2023
• Subjects: Davidson; Orca
• Online Access: http://hdl.handle.net/21.11116/0000-000B-5766-1

In this paper, the SHARK integral generation and digestion engine is described. In essence, SHARK is based on a reformulation of the popular McMurchie/Davidson approach to molecular integrals. This reformulation leads to an efficient algorithm that is driven by BLAS level 3 operations. The algorithm is particularly efficient for high angular momentum basis functions (up to L = 7 is available by default, but the algorithm is programmed for arbitrary angular momenta). SHARK features a significant number of specific programming constructs that are designed to greatly simplify the workflow in quantum chemical program development and avoid undesirable code duplication to the largest possible extent. SHARK can handle segmented, generally and partially generally contracted basis sets. It can be used to generate a host of one- and two-electron integrals over various kernels including, two-, three-, and four-index repulsion integrals, integrals over Gauge Including Atomic Orbitals (GIAOs), relativistic integrals and integrals featuring a finite nucleus model. SHARK provides routines to evaluate Fock like matrices, generate integral transformations and related tasks. SHARK is the essential engine inside the ORCA package that drives essentially all tasks that are related to integrals over basis functions in version ORCA 5.0 and higher. Since the core of SHARK is based on low-level basic linear algebra (BLAS) operations, it is expected to not only perform well on present day but also on future hardware provided that the hardware manufacturer provides a properly optimized BLAS library for matrix and vector operations. Representative timings and comparisons to the Libint library used by ORCA are reported for Intel i9 and Apple M1 max processors.