Object-Oriented Implementation of Parallel Ab Initio Programs
Curtis L. Janssen, Edward T. Seidl, Michael E. Colvin · ACS symposium series · 1995
Efficient implementation of ab initio methods on advanced computer architectures requires rethinking the algorithms and coding practices currently in use. This creates an opportunity to experiment with new software development methodologies while building the next generation of codes. We have chosen an object oriented approach using the C++ programming language. Our goal is a production-quality set of computational chemistry programs that run efficiently on scalar, distributed, shared memory, and massively parallel computers. We will describe our massively parallel quantum chemistry program with emphasis on understanding how well the object oriented approach facilitates the development of scientific software. We will also examine the effects that our design choice has had on efficiency, code reuse, and complexity.