First-principles computation of material properties: the ABINIT software project
First-principles computation of material properties: the ABINIT software project
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DOI：
10.1016/s0927-0256(02)00325-7
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发表时间：
2002-11-01
影响因子：
3.3
通讯作者：
Allan, DC
中科院分区：
文献类型：
--
作者：
Gonze, X;Beuken, JM;Allan, DC
用密度泛函理论计算物质的电子结构、总能量和其它性质，是一个不断发展的领域。为了保持在知识的前沿，DFT软件项目可以从广泛的合作中受益匪浅，如果处理得当。此外，现代软件工程概念可以大大简化其开发。ABINIT项目依赖于这些想法：自由的来源，可靠性，可移植性，和自我文档的强调，在一个复杂的平面波赝势代码的发展。我们描述ABINIT v3.0，根据GNU通用公共许可证分发。介绍了ABINITv3.0的功能列表，以及迄今为止使用的不同软件技术：PERL脚本和CPP指令处理一组独特的FORTRAN 90源文件，以生成顺序（或并行）目标代码，适用于许多不同的平台; 200多个自动化测试确保现有的能力;严格的编码规则被遵循;文档内容丰富，包括在线帮助文件、教程和HTML格式的源代码。(C)2002 Elsevier Science B. V.保留所有权利。
The density functional theory (DFT) computation of electronic structure, total energy and other properties of materials, is a field in constant progress. In order to stay at the forefront of knowledge, a DFT software project can benefit enormously from widespread collaboration, if handled properly. Also, modern software engineering concepts can considerably ease its development. The ABINIT project relies upon these ideas: freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code.We describe ABINITv3.0, distributed under the GNU General Public License. The list of ABINITv3.0 capabilities is presented, as well as the different software techniques that have been used until now: PERL scripts and CPP directives treat a unique set of FORTRAN90 source files to generate sequential (or parallel) object code for many different platforms; more than 200 automated tests secure existing capabilities; strict coding rules are followed; the documentation is extensive, including online help files, tutorials, and HTML-formatted sources. (C) 2002 Elsevier Science B.V. All rights reserved.