science/simint 0.8 DragonFly

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

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System: DragonFly
Repository: DPorts
Maintainer: [email protected] (as in FreeBSD)
License: BSD3CLAUSE
Categories: science
Package size: 3379.0 KiB, 23736.4 KiB installed

Description

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.

In the other systems

System

Port

Version

DragonFly

science/simint

0.8

FreeBSD

science/simint

0.8

HardenedBSD

science/simint

0.8

GhostBSD

science/simint

0.8

Install

Binary package:

pkg install simint

From DPorts:

cd /usr/dports/science/simint && make install clean

Dependencies

No port depends on this one.