CoSP2

Brief CoSP2 implements typical linear algebra algorithms and workloads for a quantum molecular dynamics (QMD) electronic structure code
Programming languages/paradigms C
Latest Version 1.0
Web URL http://www.exmatex.org/cosp2.html
Git URL https://github.com/exmatex/CoSP2
Tarball download URL https://github.com/exmatex/CoSP2/archive/master.tar.gz
Spack package cosp2
Description CoSP2 is a reference implementation of typical linear algebra algorithms and workloads for a quantum molecular dynamics (QMD) electronic structure code. The algorithm is based on a recursive second-order Fermi-Operator expansion method (SP2) and is tailored for density functional based tight-binding calculations of non-metallic material systems. This SP2 algorithm is part of the Los Alamos Transferable Tight-binding for Energetics (LATTE) code, based on a matrix expansion of the Fermi operator in a recursive series of generalized matrix-matrix multiplications. It is created and maintained by The Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx). http://codesign.lanl.gov/projects/exmatex. The code is intended to serve as a vehicle for co-design by allowing others to extend and/or reimplement it as needed to test performance of new architectures, programming models, etc.