Automatic code generation in density functional theory

Published: 15 May 2001| Version 1 | DOI: 10.17632/hxx37h5gyb.1
R. Strange, F.R. Manby, P.J. Knowles


Abstract 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. Title of program: dfauto Catalogue Id: ADNY_v1_0 Nature of problem Density functional theory of electronic structure. Versions of this program held in the CPC repository in Mendeley Data ADNY_v1_0; dfauto; 10.1016/S0010-4655(01)00148-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics