dfauto

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.

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

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