Automatic code generation in density functional theory
Research output: Contribution to journal › Article
Colleges, School and Institutes
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.
|Number of pages||9|
|Journal||Computer Physics Communications|
|Publication status||Published - 15 May 2001|
- DFT, automatic code generation, density functional theory, Kohn-Sham theory