05Latex010305 automatic code generation in density functional. R. Strange, F.R. Manby, P.J. Knowles.

PROGRAM SUMMARY
Title of program: dfauto
Catalogue identifier: ADNY
Ref. in CPC: 136(2001)310
Distribution format: gzip file
Operating system: Linux, OSF1
Number of bits in a word: 32
Number of lines in distributed program, including test data, etc: 1571
Keywords: DFT, Density functional theory, Kohn-Sham theory, Automatic code generation, Molecular physics, Wave function.
Programming language used: Maple V (version 5), Bourne Shell, Fortran, LaTeX
Computer: UNIX platforms .

Nature of physical problem:
Density functional theory of electronic structure.

Method of solution:
Automatic code generation.

Restrictions:
Functionals only of the density, its first and second derivatives and the kinetic energy density are treated.

Typical running time:
Functional dependent, but typically of the order of one minute.