Automatic code generation in density functional theory

Robin Strange; Frederick Manby; Peter Knowles

doi:10.1016/S0010-4655(01)00148-5

Automatic code generation in density functional theory

Robin Strange
, Frederick Manby
, Peter Knowles

Chemistry

Research output: Contribution to journal › Article

21 Citations (Scopus)

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
Pages (from-to)	310-318
Number of pages	9
Journal	Computer Physics Communications
Volume	136
Issue number	3
DOIs	https://doi.org/10.1016/S0010-4655(01)00148-5
Publication status	Published - 15 May 2001

Keywords

DFT
automatic code generation
density functional theory
Kohn-Sham theory

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10.1016/S0010-4655(01)00148-5

Cite this

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title = "Automatic code generation in density functional theory",

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.",

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AU - Manby, Frederick

AU - Knowles, Peter

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AB - 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.

KW - DFT

KW - automatic code generation

KW - density functional theory

KW - Kohn-Sham theory

UR - https://www.scopus.com/pages/publications/0035873581

U2 - 10.1016/S0010-4655(01)00148-5

DO - 10.1016/S0010-4655(01)00148-5

M3 - Article

VL - 136

SP - 310

EP - 318

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 3

ER -

Automatic code generation in density functional theory

Abstract

Keywords

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