#205 Bader analysis

[Anonymous]

Implementing Bader analysis from references below. Source code is also available for the standalone software which can be incorporated into Avogadro, authors of it would like the source code developed by community

Jonas

http://theory.cm.utexas.edu/bader/

References:

  *  G. Henkelman, A. Arnaldsson, and H. Jónsson,  A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36, 254-360 (2006).


  * E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman An improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28, 899-908 (2007).


  * W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009).

[Geoff Hutchison]

This is integrated into the current Git version for Avogadro 1.1, thanks to Eric Brown of Loyola University, Chicago.