Computer code literate programming techniques

By combining documentation, including the theoretical foundations of the model being employed, with the associated computer code, literate programming techniques offer, in order of importance, the follow benefits to the quantum chemistry community -... 

Abstract. In this paper, we advocate the use of literate programming techniques in molecular physics and quantum chemistry. With a suitable choice of publication medium, literate programming allows both a theory and corresponding computer code to be placed in the public domain and subject to the usual open criticism and constructive use which form an essential ingredient of the scientific method. 

Unfortunately, it appears that literate programming techniques are today little used [5]. But, in recent work [3], we have emphasized their value as a means of placing quantum chemistry computer code in the public domain along side the associated theoretical apparatus. Such publication not only places the work in the body of scientific knowledge, where it can be [14]... 

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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