Introduction

The ADF package contains two main programs ADF and BAND.

Also included are programs to calculate properties, and support programs to facilitate scripting, handle files and prepare relativistic calculations (Dirac). This manual describes the usage of these utility programs.

The utilities discussed in this manual are:

• adfprep: prepare an ADF job from a script (or command line).
• adfreport: get information (including images) from an ADF result file (for use in your script, or to generate an HTML or tab-separated report).
• pkf, cpkf, dmpkf, udmpkf: the KF utilities, which are command-line utilities to process KF files.
• dirac: a program to generate relativistic potentials of the isolated atom, and of its frozen core, if present.
  These are used in an ADF calculation when relativistic options are applied.

Using the adfprep and adfreport utilities you can easily create scripts. For example you could implement your own geometry optimizer: set up a calculation using adfprep, run it to perform one ADF geometry step, use adfreport to get the calculated gradients, use your own optimizer to generate new coordinates, use adfprep again to generate an ADF job with the new coorinates, and so on.

The KF utilities enable you to examine ADF result files in detail. You can also use them to modify the information in any way that you like. The ADF result files are KF files. A KF file (Keyed-File) is a special type of binary file. They have a keyword driven organization.