Abstract
In this paper we present an approach to the development of computational science software based on the identification and specification of Abstract Data Types and their implementation in Fortran 90. Our aim is to improve upon current standards of documentation and levels of genericity of such software, and, by the use of a formal specification notation, afford the possibility of undertaking correctness proofs. We illustrate the approach by applying it to a problem which is concerned with the construction of sets of electron configurations and their angular momentum couplings; software to solve this problem is required to enhance the Graphical R-matrix Atomic Collision Environment (G RACE) graphical user interface. In particular, we show how a formal notation can be used to specify unambigously the functionality of software components and we describe the role of the formal specification from the perspective of the ADT implementor and the ADT user. Finally we show how Fortran 90, through its derived types and module facility, directly supports the encapsulation of ADTs thereby enabling the construction of better engineered software than has hitherto been possible using Fortran.
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