Literate programming methods application

The use of literate programming methods leads naturally to structure and standardization in computer code. In turn, this structure leads to subroutine libraries and we describe the specification of a basic tensor algebra subroutine library, which we have recently developed, and which we expect to prove useful in a range of applications. 

Cook describes the application a posteriori of literate programming methods to the last public release of the well known gaussian package, gaussian70, for molecular electronic structure calculations. 

It is not our purpose to give a detailed description of literate programming and its application in quantum chemistry. We restrict our attention here to those details which are essential to our present purpose - the development of a literate quantum chemistry program for the simultaneous description of electronic and nuclear motion in molecules. For further details of literate programming methods we refer the reader to the original publication of Knuth [40]. For further details of applications of literate programming in quantum chemistry we refer the reader to our previous work [41 14] as well as our paper in the present volume [34],... 

The practical realization of multicomponent MBPT rests on the development of efficient algorithms and the associated computer code. In recent work, we have advocated the use literate programming techniques in the development and publication of computer code for molecular structure calculations. We briefly discuss the application of these methods to the multicomponent many-body perturbation expansion. 

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