Note that ATOM simultaneously acts like a token pointing to data (e.g. The input file offers a very flexible free format: tags identify data to be read by a program, e.g. For a another description of categories and tokens, see the init file documentation. init files and ctrl files are structured with categories and tokens in essentially the same way. Note: input files described here ( ctrl.ext) can be automatically constructed from init files using the blm utility. Thus the category groups tags into themes, the token identifies a particular type of data within the theme. In most cases category and token comprise comprise the entire tag, e.g. After the token comes the data to be parsed. GMAX associated with HAM and PLAT associated with STRUC. The tag’s trunk (or top-level) is the category and the last is the token, e.g. The full identifier is called the tag and it has the logical structure of a tree. Any text that begins in the first column is a category. In the sample input file above VERS, HAM, ITER, BZ, STRUC, SPEC, SITE are categories that organize the input by topic. The token tells the reader what the data signifies.Įach token belongs to a category. Here is a sample input file for the compound Bi 2Te 3 written for the lmf code. Notes on gradient corrected functionals.See here for complete documentation of the preprocessor’s syntax. It is first passed through a preprocessor, which can modify the contents of the input. Note also that the reader does not parse lines directly as read from the ctrl file. A more detailed description of the syntax can be found in the input file manual. This web page documents the contents of each token, organized by category, in the same way the ctrl file is structured. The tag does not itself appear in the input file, only the branches as such as the category and token as explained below. The top-level or first part (branch), we denote as category the last is the token, and data to be read in immediately follows the token. A token is part of a tag, which is the full label with multiple parts, in the logical structure of a tree. lmf -help.Īs explained below, data is identified by a label called a token. Switches are documented in the command-line documentation for most executables also any executable provides a brief summary of most switches it recognizes if you run it with -help, e.g. Command-line arguments can also modify the contents of the input file described on this page: variables can be assigned from the command-line before the input file is parsed. They serve many purposes: some switches apply to all executables, others are specific to one or a few of them. Switches are flagged by command-line arguments beginning with - or. Input can also be supplied through a parallel input stream, namely the command line switches. (If the extension is omitted, dat is used.) The same extension will be tacked onto names of most other files read or generated by the codes. † Note: that the full name of the input file is ctrl.ext you supply the extension on the command line. You can automatically generate a template for this file from bare structural and chemical data using the blm utility. This web page explains the structure of the main input file (called the ctrl file †).
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