Automatic code generation in density functional theory
2001; Elsevier BV; Volume: 136; Issue: 3 Linguagem: Inglês
10.1016/s0010-4655(01)00148-5
ISSN1879-2944
AutoresR. M. R. Strange, Frederick R. Manby, Peter J. Knowles,
Tópico(s)Catalytic Processes in Materials Science
ResumoWe 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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