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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

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