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.