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[Licence| Download | New Version Template] adny_v1_0.gz(11 Kbytes)
Manuscript Title: Automatic code generation in density functional theory.
Authors: R. Strange, F.R. Manby, P.J. Knowles
Program title: dfauto
Catalogue identifier: ADNY_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 136(2001)310
Programming language: Maple V (version 5), Bourne Shell, Fortran, LaTeX.
Computer: UNIX platforms.
Operating system: Linux, OSF1.
Word size: 32
Keywords: DFT, Density functional theory, Kohn-Sham theory, Automatic code generation, Molecular physics, Wave function.
Classification: 16.10.

Nature of problem:
Density functional theory of electronic structure.

Solution method:
Automatic code generation.

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

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