Useful Programs

The programs described below are not part of the static distribution. Some were developed at NRL, and some were developed externally. Programs developed at NRL are distributed without charge and without support, subject to the usual disclaimer. For policies regarding distribution of other software please see the accompanying links.

Programs developed outside NRL:

• Perl is, officially, "a language optimized for scanning arbitrary text files, extracting information from those text files, and printing reports based on that information." In practice, it provides a platform independent combination of C, awk, and sed, retaining a shell script's access to the command line and underlying OS commands. Perl is available for almost all computers and operating systems. These scripts were developed using version 5.004 and above, and work with the current version installed on ousr system (5.6.0)
  
  
• gnuplot is a ``command-line driven interactive function plotting utility'' which runs on just about every platform. The gnuplot scripts in the examples section are based on the 3.7 version. Gnuplot versions 3.6 and up include a set of routines which allow you to fit data to more or less arbitrary analytical functions. This feature is used heavily in the examples.

  To produce GIF output such as in Example 1 you may also need to download the GD GIF driver library. This package also produces a GIF manipulation utility, webgif, which lets you create transparent and interlaced GIF images.

  Note: Sometime before 14 July 1999 Boutell.com pulled the GIF driver library from the web because of conflicts with Unisys' patent of the LZW compression algorithm. This probably means that future versions of gnuplot will not be able to make GIF figures on the fly. However, one can convert postscript files to GIF using ImageMagick or a similar package.

• Eval, "a floating point expression evaluator" written by Will Menninger, is a useful command-line replacement for bc. Many of the scripts in the examples would have benefited from using Eval rather than trying to do arithmetic with awk. The distribution includes the MSDOS executable, but you can compile the source on just about any machine with a C compiler. Note: On Unix-like systems don't name the executable eval, as this will conflict with the csh command of the same name. Use Eval or, as I do, evaluate, or some other useful name.
• Harold Stokes' FROZSL code, part of his Isotropy software, is used to determine atomic displacements for frozen phonon calculations.

Programs developed at NRL:

• bandplot.f is a small Fortran 77 program which takes the output from a QLMT file and converts it into a form which can be used by gnuplot to plot electronic band structures. For more details, see Example 7.
  
  This program is identical to the bandplot program in the script directory, except that it reads ASCII QLMT files rather than unformatted Fortran files.
  
  
• qdos.f is a ``quick and dirty'' program for converting the eigenvalue information in a QLMT into an electronic density of states. (See Example 9.) The theory behind this code is outlined in the comments and is based on the paper of M.J. Gillan [J. Phys. Condensed Matter 1 689-711 (1989)].
  
  This program is identical to the qdos program in the script directory, except that it reads ASCII QLMT files rather than unformatted Fortran files.
  
  

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