Initial commit of the AENET code.

#+AUTHOR: Nongnuch Artrith
#+TITLE: Input file format for =generate.x=

* 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.

* Input file template (generate.in)

#+BEGIN_EXAMPLE
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>
#+END_EXAMPLE

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

#+BEGIN_EXAMPLE
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
#+END_EXAMPLE