Literate program 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. 

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. 

In a companion paper [34], we give an example of the a posteriori application of literate programming techniques to a quantum chemistry computer program - a program for MBPT electronic structure calculations. Such calculations have been a mainstay... 

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],... 

There are literally thousands of molecular descriptors available for various applications. We have only mentioned a few of them in previous paragraphs. Interested readers can find a more complete coverage of molecular descriptors in reference (15), which gives definitions for 3,300 molecular descriptors. Many software, or subroutines as an integral part of other programs, are available to generate various types of molecular descriptors. Table 2.2 lists a few of these software. 

This resume-creation software package is available for purchase online only. Web Resume Writer is compatible with Windows 95/ 98/NT/2000/XP and is designed to make producing printed or electronic resumes easier. When using this program, you will have total control over your resume s layout, appearance, and structure. The software is powerful, yet its point-and-click interface is designed for people who aren t too computer literate. To help ensure your resume has the most impact, a spell checker and the ability to ultimately export your resume file into Microsoft Office applications (including Word) is provided. 

In most cases, though, users aren t satisfied to only use the tools that are provided with Windows. Either a particular tool they need isn t included (for example, Microsoft didn t put a spreadsheet application into Windows), or they need a more sophisticated version of a particular application—Wordpad and Word 2000 are both word processors, but that s about where the similarity ends. This demand has led to a booming software industry, and there are literally thousands of applications available that users can install and use with Windows. Because of this, installing and maintaining programs on user s computers is a big part of a technician s job. In order to prepare you for this task, we will discuss the following topics in this chapter ... 

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