Literate programming in quantum chemistry: a collaborative approach to the development of theory and computer code§

Abstract

Literate programming has not so far found widespread application in quantum chemistry. Here we suggest that literate programming would do much to enhance the communication of the methods and algorithms of computational quantum chemistry. We argue that literate programming can foster a collaborative approach to the development of theory and code in quantum chemistry. We consider a collaborative approach to computational quantum chemistry via a collaborative virtual environment involving literate programming methods and contrast this with the more traditional approaches, such as the UK's Collaborative Computational Project 1. A sample literate program for the evaluation of the incomplete gamma function is presented using C and the literate programming conventions introduced by Knuth. This demonstrates the application of literate programming methodology to the heart of the molecular integral problem when Gaussian basis sets are employed. We briefly indicate how literate programming techniques may prove useful more generally in other computational sciences.