[Pw_forum] Re[Psi] and Im[Psi]

Paolo Giannozzi giannozz at democritos.it
Thu Mar 5 08:11:19 CET 2009

On Mar 4, 2009, at 17:52 , Aritz Leonardo Liceranzu wrote:

> For a tddft problem that I am involved into, I need to numerically
> integrate the equilibrium KS wavefunctions. For this purpose I would
> like to obtain for each (k,i) Bloch state a chart containing:
> Rx,Ry,Rz, Re[psi], Im[psi]

in real or reciprocal space? in the latter case, you could modify the
"pw2casino" utility. In the former case, you can get the wavefunctions
on the FFT grid by Fourier-transfoming them. The correspondence
between points in real space and indices in the FFT grid is explained
in the FAQ of the user guide. You might try to modify code "elf.f90",
for instance: calculate \psi(r) iinstead of grad\psi(r)

Paolo Giannozzi, Democritos and University of Udine, Italy

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