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

[Aritz Leonardo Liceranzu]

Hi pwscf users,

My question is regarding the output of the KS wave-functions.

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]

I surfed through old emails (like the one below) and I found that this  
feature is not implemented in PP codes (am I right?).

Ab-init produces this kind of output but I am trying to avoid using it  
(I am loyal to espresso :) ). On the other hand, it shouldn't be very  
difficult to write a small program that does it, any hints so that I  
do not have to use ab-init????

Thank you in advance
Aritz




Lorenzo Paulatto paulatto at sissa.it
Sat Feb 23 12:48:15 CET 2008

On Sab, 23 Febbraio 2008 5:42 am, nafise rezaei wrote:
>> However, I want to extract and to plot parts of real and imaginary
>> wave function.
>> Do you know any program to generate wave function? If there is no
>> program, I can modify what program to write it?

The postprocessing utility pp.x can extract the square modulus of a
wavefunction (you choose it by specifying kpoint and band index), plotting
real and imaginary parts is not implemented, but you may be able to do it
youself.

On the other hand, if nobody have felt the need to implement it in the
last not so few years there could be a reason. If you tell us what you
want to do, instead of how you want to do it, you will probably get some
more useful advice.

Regards, LP