[Pw_forum] Question on bond overlap population calculation

[Paolo Giannozzi]

On Apr 23, 2007, at 3:24 , vu ongphuong wrote:

> Bond overlap population is defined as a measure of the
> shared electron density between 2 atoms.

this is not a definition: this is what the bond overlap population
is supposed to be.

> I find no PWSCF-examples calculating overlap population.
> My question is whether PWSCF can calculate this quantity

it depends on the definition of "bond overlap population"

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy