Automatic code generation in density functional theory

被引：24

作者：

Strange, R ^{[1
]}

Manby, FR ^{[1
]}

Knowles, PJ ^{[1
]}

机构：

[1] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2001年 / 136卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

DFT; density functional theory; Kohn-Sham theory; automatic code generation;

D O I：

10.1016/S0010-4655(01)00148-5

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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.

引用

页码：310 / 318

页数：9

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