Automatic code generation in density functional theory
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https://elsevier.digitalcommonsdata.com/datasets/hxx37h5gyb
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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)
创建时间：
2019-11-11
