Appendix B. Directory Structure of the ADF Package¶

The bin directory¶

When the package is installed, the executable files are placed in $ADFHOME/bin. The binary executable file is usually called ‘adf.exe’, ‘band.exe’, and so on. On Windows it is adf.3.exe, band.3.exe, etc. There will also be files called just ‘adf’ or ‘band’. The latter are shell scripts that execute the corresponding binaries.

You should use the script files, rather than the executables directly. The script files take care of several convenient features (like the BASIS key described in the ADF User’s Guide) and provide a correct environment for running in parallel. See also the sample run scripts and the Examples document.

The $ADFBIN/start script takes care of setting up the environment and starting the binaries. If necessary, it parses the information provided by a batch system and sets up a machinefile (or an appfile) and runs tasks in parallel. Edit the file if you need to customize the way MPI programs are started.

The atomicdata directory¶

The directory atomicdata/ contains a large amount of data needed by programs from the ADF package at run time. For example, it contains basis sets for all atoms. Generally you should not modify any of the files in this directory.

The basis sets are described in detail in the ADF manual and BAND manual

The examples directory¶

The directory examples/ contains sample script and output files. The files with extension .run are shell scripts that also contain embedded input. Thus, these files should be executed, and not given as input to ADF.

The example calculations are documented in the ADF Examples documentation, and BAND Examples documention.

The source code (adf, band, libtc, Install, ...)¶

The source code files found in the program and library directories and subdirectories thereof have extensions .d, .d90, .dmod* or .cd and need to be pre-processed by the parser (scu) before compilation. The parser produces files with a suffix .f, .f90 or .c containing plain FORTAN or C code. These files are placed in the FFILES directory in each program’s or library main directory at the compile-time. Other source files (used by the parser) are include files (files with extension .fh or .h) and files that define configuration parameters (the file “settings”).

Parsing and compilation are controlled by $ADFBIN/yam.

The Install directory contains a configure script, some data files which provide generic input for configure (start, starttcl, and some more), a portable preprocessor cpp (based on Mouse cpp), the adf preprocessor (adfparser) and files that will be addressed by the $ADFBIN/yam command.

Apart from a few more files that are of little importance in the installation, you’ll find in Install/ a number of subdirectories with names like pentium_linux_ifc, etc.: they contain precompiled binaries for supported platforms.

The Doc directory¶

All the user documentation for ADF is present in html format in $ADFBIN/Doc. Documentation is also available on the SCM website

The scripting directory¶

This directory contains some useful scripts that are part of the ADF package but are distributed under the GNU General Public License.