simint

0.8

Obara-Saika (OS) method of calculating electron repulsion integrals

Simint is a vectorized implementation of the Obara-Saika (OS) method of calculating electron repulsion integrals. Speedup is gained by vectorizing the primitive loop of the OS algorithm, with additional vectorization and optimizations left to the compiler. Simint is intended to be used for quantum chemistry computations.

Origin: science/simint

Category: science

Size: 35.4MiB

License: BSD3CLAUSE

Maintainer: yuri@FreeBSD.org

Dependencies: 0 packages

Required by: 0 packages

Website: www.bennyp.org/research/simint

$pkg install simint