Second Order Spectral Projection (SP2) for Electronic Structure Calculations.
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README.md

This is CoSP2 version 1.0

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.

Copyright and license

Los Alamos National Security, LLC (LANS) owns the copyright to CoSP2, which it identifies internally as LA-CC-2012-065 (ExMatEx: Scale-Bridging Materials Evaluation and Test Suite, Version 1). The license is BSD-sh with a "modifications must be indicated" clause. See LICENSE.md for the full text.