Spider Home Page

Dr. David B Cook's Home Page

This is the Home Page for spider.shef.ac.uk; it is under development so please excuse a somewhat ramshackle presentation for the time being. There may be a few "pointers to non-existent objects" for a while!

The top priority is to provide the support material for "Handbook of Computational Quantum Chemistry" (Dover, 2005)

However, first things first, there are typos in the formula for electron-repulsion integrals over Gaussian basis functions on page 230/231 of the out-of-print Oxford University Press (Hardback, 1998) edition and on page 248/249 of the Dover (Paperback, 2005) edition. Thanks to Simon Kluepfel who was working in Iceland and spotted these typos, I can give a corrected formula for these important integrals. The correct formula is given here as a PDF file. Apologies to anyone who has been misled by the original formula.

The first tool needed is the `fweb` system for literate programming which is used for almost all of the codes in the book.

In the preparation of the codes, version 1.53 of fweb was used which proved very stable and useful. fweb should build as per the instructions supplied in the archive by John Krommes, the author of the package. There is a more up-to-date version (1.62) on John Krommes' ftp area at the Princeton Plasma Physics Laboratory. The version I used is given as a gzipped tar archive here (I have also included what was the latest version in April 2006--1.62-- here). Please note that the pop-up download window on Microsoft Internet Explorer shows the wrong file extensions for these files but those in the bottom right-hand corner are correct; downloading the files gives the right result!

Generating and installing the package is straightforward and there are instructions provided; put simply, in the case of Linux Fedora Core:

mv fweb153.tgz fweb153.tar.gz (limited filename formats!!)
Put fweb153.tar.gz in a suitable place in your filestore
gunzip fweb153.tar.gz
tar xf fweb153.tar
cd fweb-1.53/web
./configure
make
Login as root and make install

Please be aware that I have made some minor changes to the version supplied originally by John Krommes:

When the archive is unzipped and un-tarred the source for the system is in a directory "web". In this directory I have changed the file defaults.mk.in; the very last line has been changed so that the latex-related material is put where it is expected to be in Linux Fedora Core 4. The original file is kept in defaults.mk.in.orig.
The files ratfor.c and ratfor.web do not compile as they are supplied; I have commented out an identical line in both these files whichs seems to be spurious; at least, removing it makes the system build OK and it seems to work. You can compile fweb without the inclusion of ratfor if you do not wish to use this language making my change irrelevant. However, if you do this you will not be able to process the material I have supplied!
Note, incidentally, to make full use of the supplied documentation you will have to update your manual path and info path to include the path to the "man" and "info" pages if this is not done already.
fweb will require an "initialisation file" ( .fweb) to be placed in your home directory (~); the installation procedure provides a default (basic) one; here is the one I used when developing the codes:
```
	     +TD
	     +PL
	     +wfwebmac.sty
	     +ykw1000
	     +i
	     +ybs2000
	     +Tv
	     +#
	     
```

Literate Programming

fweb is an example of a "Literate Programming" tool; for more about literate programming, have a look at the FAQ. There is much more to be found on the internet.

The Source webs from the Book

Most of the source of the fweb files used in the book are in a tar archive here. Just as soon as I can tidy them up to make them half-way decent for presentation, I will put some fweb source for programs to use these programs together with some simple trial data. Remember, however, that these codes are to illustrate the ideas involved in implementing the methods of finite-basis expansion methods in Quantum Chemistry not to be used in any "production" environment!

Additional Material

To follow, when the dust has been blown off.