Initial commit of the AENET code.

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		   INPUT FILE FORMAT FOR `GENERATE.X'

			    Nongnuch Artrith
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Table of Contents
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1 Alphabetic list of keywords
2 Input file template (generate.in)
3 Input file example (generate.in) for TiO_{2}





1 Alphabetic list of keywords
=============================

  All keywords are case insensitive and independent of the order.  Blank
  lines and lines starting with `!', `#', or `%' are ignored.

  `debug' (optional): Activate debugging mode; additional output will be
                      generated.
  `files' (required): Specifies number of and path to reference structures
                      in the *ænet* XSF format.  The first line following
                      the keyword contains the number `<NF>' of structure
                      files.  Each of the `<NF>' following lines contains
                      a file system path.
  `output' (optional): Defines the path to the training set file that is
                       going to be generated.  The default name is
                       "refdata.train".  Note that the training set file
                       is in a binary format and cannot be viewed by a
                       text editor.  Depending on the number of reference
                       structures, the file can become very large (e.g., 1
                       GB).
  `setups' (required): Specifies paths to structural fingerprint basis
                       function setup files.  Each of the `<NT>' lines
                       following the keyword contains the chemical symbol
                       `<T_i>' and the path to the setup file for one
                       species.
  `timing' (optional): Activate timing; additional output files will be
                       created.
  `types' (required): Defines the number of atomic species, their names,
                      and atomic energies.  The first line after the
                      keyword contains the number of different species
                      `<NT>'; the following `<NT>' lines each contain the
                      chemical symbol `<T_i>' and atomic energy
                      `<E_atom-i>' of one species.


2 Input file template (generate.in)
===================================

  ,----
  | OUTPUT  <path/to/output/file>
  |
  | TYPES
  | <NT>
  | <T_1>   <E_atom-1>
  | <T_2>   <E_atom-2>
  | ...
  | <T_NT>  <E_atom-NT>
  |
  | SETUPS
  | <T_1>   <path/to/setup-1>
  | <T_2>   <path/to/setup-2>
  | ...
  | <T_NT>  <path/to/setup-NT>
  |
  | FILES
  | <NF>
  | <path/to/file-1.xsf>
  | <path/to/file-2.xsf>
  | ...
  | <path/to/file-NF.xsf>
  `----


3 Input file example (generate.in) for TiO_{2}
==============================================

  ,----
  | OUTPUT  TiO2.train
  |
  | TYPES
  | 2
  | O   -432.503149303  ! eV
  | Ti -1604.604515075  ! eV
  |
  | SETUPS
  | O   O.fingerprint.stp
  | Ti Ti.fingerprint.stp
  |
  | FILES
  | 7815
  | ./structures/0001.xsf
  | ./structures/0002.xsf
  | ...
  | ./structures/7815.xsf
  `----