[Pw_forum] Electron sharing by PW calculations

[Giovanni La Penna]

Dear QE users and developers,

  I would like to know if there is a method,
that does not imply projections onto atomic
orbitals, for calculating the number of
shared electrons between two atoms (bond
order, delocalization index, or whatever)
and when the electronic structure is calculated
in terms of plane-waves expansions.

Many thanks in advance,

              Giovanni La Penna

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Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
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