A differentiation-enabled Fortran 95 compiler

Abstract

The availability of first derivatives of vector functions is crucial for the robustness and efficiency of a large number of numerical algorithms. An upcoming new version of the differentiation-enabled NAGWare Fortran 95 compiler is described that uses programming language extensions and a semantic code transformation known as automatic differentiation to provide Jacobians of numerical programs with machine accuracy. We describe a new user interface as well as the relevant algorithmic details. In particular, we focus on the source transformation approach that generates locally optimal gradient code for single assignments by vertex elimination in the linearized computational graph. Extensive tests show the superiority of this method over the current overloading-based approach. The robustness and convenience of the new compiler-feature is illustrated by various case studies.