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.
Original language | English |
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Pages (from-to) | 310-318 |
Number of pages | 9 |
Journal | Computer Physics Communications |
Volume | 136 |
Issue number | 3 |
DOIs | |
Publication status | Published - 15 May 2001 |
Keywords
- DFT
- automatic code generation
- density functional theory
- Kohn-Sham theory