Automatic code generation in density functional theory

Research output: Contribution to journalArticle

Authors

Colleges, School and Institutes

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. (C) 2001 Elsevier Science B,V. All rights reserved.

Details

Original languageEnglish
Pages (from-to)310-318
Number of pages9
JournalComputer Physics Communications
Volume136
Issue number3
Publication statusPublished - 15 May 2001

Keywords

  • DFT, automatic code generation, density functional theory, Kohn-Sham theory