Initial commit of the AENET code.

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	      INPUT FILE FORMAT FOR STRUCTURAL FINGERPRINT
				 SETUPS

			    Nongnuch Artrith
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Table of Contents
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1 List of keywords
2 Input file template (atomtype.stp)
3 Input file example (Ti.fingerprint.stp)





1 List of keywords
==================

  All keywords are case insensitive, but currently have to occur in the
  given order.  Blank lines and lines starting with `!', `#', or `%' are
  ignored.

  `descr' (optional): Short text that describes the structural fingerprint
                      setup and possible reference citations.  Has to be
                      terminated by "end descr".
  `atom' (required): The chemical species (symbol) of the central atom
                     whose environment is captured by the setup.
  `env' (required): A list of all atomic species that may occur in the
                    environment of the central atom and are captured by
                    this setup.  No blank lines are allowed.
  `rmin' (required): The minimal allowed distance between two atoms (in
                     the distance unit used in the XSF files).  This value
                     is used by the neighbor list.
  `functions' (required): Type and parameters of the basis functions.  The
                          example below is for functions of type
                          'Behler2011', and the names of the various
                          functions and parameters follows the original
                          publication. No blank lines allowed.


2 Input file template (atomtype.stp)
====================================

  ,----
  | DESCR
  |   short desscription and reference
  | END DESCR
  |
  | ATOM <atom type>
  |
  | ENV  <N>
  | <T_1>
  | <T_2>
  | ...
  | <T_N>
  |
  | RMIN <R>
  |
  | FUNCTIONS type=<basis type>
  | <NF>
  | <parameters of function 1>
  | <parameters of function 2>
  | ...
  | <parameters of function NF>
  `----


3 Input file example (Ti.fingerprint.stp)
=========================================

  ,----
  | DESCR
  |   Structural fingerprint setup for Ti in bulk TiO2.
  |   Ref.: N. Artrith and A. Urban,
  |         Comput. Mater. Sci. 114 (2016) 135-150.
  | END DESCR
  |
  | ATOM Ti
  |
  | ENV  2
  | Ti
  | O
  |
  | RMIN 0.75d0
  |
  | FUNCTIONS type=Behler2011
  | 70
  | G=2 type2=O  eta=0.003214 Rs=0.0000 Rc=6.5
  | G=2 type2=Ti eta=0.003214 Rs=0.0000 Rc=6.5
  | ...
  | G=4 type2=O type3=O  eta=0.000357 lambda=-1.0 zeta=1.0 Rc=6.5
  | G=4 type2=O type3=Ti eta=0.000357 lambda=-1.0 zeta=1.0 Rc=6.5
  | ...
  `----