articleJournal of Computational ChemistryJun 9, 2022Closed access

The SHARK integral generation and digestion system

FNFrank Neese

Max-Planck-Institut für Kohlenforschung

PubMed
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Abstract

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…

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394
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Topics & keywords

Topics
Keywords
  • Basis (linear algebra)
  • Workflow
  • Computer science
  • Volume integral
  • Order of integration (calculus)
  • Code (set theory)
  • Slater integrals
  • Basis function
UN Sustainable Development Goals
  • Life below water
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