The ABINIT Users Mailing List ( CLOSED )

[Fred Nastos <nastos@physics.utoronto.ca>]

> It's probably of general interest to anybody who wants to use the
> wavefunction from ABINIT to either set istwfk = 1 or be careful
> reconstructing the coefficients. The latter would probably require
> quite a bit of searching through the G-vector list (kg) to find the
> index corresponding to -G. Does anybody have any code to share that
> does this? (It never hurts to ask.. :)

There are some notes supplied with the ABINIT code on how the wavefunctions 
are stored.  Look at the files Infos/Theory/1WF.dvi and 
Infos/Theory/set_WFs.dvi (it may just be the tex files only) and you will 
find some details on how the coefficients are stored and information required 
to read them.  I have not coded this up, since, for my cases, setting istwfk 
to 1 doesn't cost much.

Fred