[Pw_forum] WaveFunctions and eigenvectors

[Paolo Giannozzi]

On Oct 21, 2011, at 17:19 , Michele Pisarra wrote:

> Is it possible to obtain the converged wave functions
> at the end of the SCF calculation?

of course it is

> What I need to do is to calculate some matrix element of
> one- and two-electrons operators

the simplest way is to modify one of the post-processing
codes to do what you need. epsilon.f90 calculates the dipole
matrix elements, so it might be a god starting point

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222