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simint

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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
Size
35.4MiB
License
BSD3CLAUSE
Maintainer
yuri@FreeBSD.org
Dependencies
0 packages
Required by
0 packages