O'Reilly logo

Parallel Programming with OpenACC by Rob Farber

Stay ahead with the world's most comprehensive technology and business learning platform.

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, tutorials, and more.

Start Free Trial

No credit card required

Chapter 12

Incrementally accelerating the RI-MP2 correlated method of electronic structure theory using OpenACC compiler directives

Janus Juul Eriksen a      qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Aarhus C, Denmark

Abstract

In the course of the present chapter, it will be demonstrated how OpenACC compiler directives may be used to compactly and efficiently accelerate the rate-determining step of one of the most routinely applied many-body methods of electronic structure theory, namely the second-order Møller-Plesset (MP2) model in its resolution-of-the-identity (RI) approximated form. Through a total of eight steps, the operations involved in the energy evaluation kernel are incrementally ...

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, interactive tutorials, and more.

Start Free Trial

No credit card required