22.4.2 ACG documentation

The automatic code generation (ACG) program [6] is used to implement new density functionals into Molpro. In order to work the program requires the maple mathematics program and the xsltproc xml parser. The program requires a file with extension .df containing all of the information about the new functional. All density functional files are placed in the directory lib/df and are automatically activated on the next instance of the make command in the MOLPRO base directory.

The file format consists of expressions which must be separated by a blank line. Expressions consist of a quantity and value and the syntax is given by

quantity:=value:

The syntax of value is a maple expression, and quantity may take any name the user chooses with the exception of the special quantity names listed in table 8.

Table 8: ACG special quantity names and definitions of their values

blurb	Text to document the functional
ref	Alias for reference contained in doc/references.xml
title	Text to appear as a heading for the functional documentation