Automatic code generation in density functional theory. 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.

Keywords for this software

Anything in here will be replaced on browsers that support the canvas element

References in zbMATH (referenced in 1 article , 1 standard article )

Showing result 1 of 1.
Sorted by year (citations)

  1. Strange, R.; Manby, F. R.; Knowles, P. J.: Automatic code generation in density functional theory (2001)