Automatic code generation in density functional theory. (English) Zbl 0973.81143

Summary: We present a program, dfauto, that uses automatic code generation to produce Fortran code and LATEX documentation for implementing density functionals in a Kohn-Sham program. The user provides the formulae that define the density functional and dfauto produces Fortran to evaluate the exchange-correlation kernel on an integration grid, along with the gradients necessary for Kohn-Sham calculations. The program is implemented in Bourne shell and Maple.


81V70 Many-body theory; quantum Hall effect
81-08 Computational methods for problems pertaining to quantum theory
82-08 Computational methods (statistical mechanics) (MSC2010)
82D20 Statistical mechanics of solids


LaTeX; dfauto; MOLPRO; Maple
Full Text: DOI


[1] Kohn, W.; Sham, L.J., Phys. rev. A, 140, 1133, (1965)
[2] Hohenberg, P.; Kohn, W., Phys. rev. B, 136, 864, (1964)
[3] Parr, R.; Yang, W., Density-functional theory of atoms and molecules, (1989), Oxford University Press New York
[4] Becke, A.D., J. chem. phys., 98, 1372, (1993)
[5] Boys, S.F.; Rajagopal, P., Adv. quantum chem., 2, 1, (1965)
[6] Becke, A.D., J. chem. phys., 88, 2547, (1988)
[7] Murray, C.W.; Handy, N.C.; Laming, G.J., Mol. phys., 78, 997, (1993)
[8] Treutler, O.; Ahlrichs, R., Chem. phys. lett., 102, 346, (1995)
[9] Mura, M.E.; Knowles, P.J., J. chem. phys., 104, 9848, (1996)
[10] Char, B.W.; Geddes, K.O.; Gonnet, G.H.; Leong, B.L.; Monagan, M.B.; Watt, S.M., Maple V language reference manual, (1991), Springer New York · Zbl 0758.68038
[11] ftp://ftp.tex.ac.uk/tex-archive/help/catalogue/entries/breqn.html
[12] ftp://ftp.tex.ac.uk/tex-archive/help/catalogue/entries/inlinebib.html
[13] MOLPRO is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions from R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, and T. Thorsteinsson
[14] Becke, A.D., J. chem. phys., 84, 4524, (1986)
[15] Tozer, D.J.; Handy, N.C., J. chem. phys., 108, 2545, (1998)
This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. It attempts to reflect the references listed in the original paper as accurately as possible without claiming the completeness or perfect precision of the matching.