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libint - A library for computing electron repulsion integrals efficiently
- Description:
LIBINT computes the Coulomb and exchange integrals, which in electronic
structure theory are called electron repulsion integrals (ERIs). This is by
far the most common type of integrals in molecular structure theory.
LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
computer implementation of such methods by implementing an optimizing compiler
to generate automatically highly-specialized code that runs well on
super-scalar architectures.
Packages
| libint-1.1.5-3.el5.src
[376 KiB] |
Changelog
by Susi Lehtola (2013-12-22):
- Increase maximum angular momentum (BZ #1045781), but limit optimized one.
- Use -O1 level of optimization on all architectures.
- Patch for -Werror=format-security (BZ #1037165).
|