The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Ah, that _is_ clearer:

for the moment if you set prtdos 3 (and eventually iatsph natsph) abinis 
will project the wfk on s, p, d, f, and g components around each atom. 
What you are probably looking for is the (irreducible) representation of 
the wfk wrt the space group. Several people have talked about this, but it 
hasn't been done (lots of interest therefore).

If you want to start small (like I did for the Ylm projection), the wfk 
are read in and available in the Src_9cut3d/wffile.F90 subroutine, which 
is called from cut3d. If you make a subroutine there, everything should be 
available at some point

real wfk = fofr
or recip space = cg and cgcband
the kg array = kg and kg_k
kpoint = kpt(:,ckpt)
etc...

and it's done one wfk at a time, selected by the user.

Afterwards, it is "fairly easy" to incorporate your subroutine into the 
main code if you want to project more routinely (not post-processing).

Keep us posted if it works!

Matthieu


On Tue, 14 Sep 2004 jimkl@ust.hk wrote:

> Sorry all, maybe my question is not specify enough. Let me clarify my 
> question. In my understanding, the input variables irdwfk and getwfk 
> work for further calculation by 'abinis' only(?). However in my problem, 
> I want to check the representations those the wavefunctions belong to. 
> Thus, I would like to write a program(subroutine) that apply the 
> projection operators on the wavefunctions. I wonder whether Abinit 
> contains subroutines to read back the wavefunctions [into kg(), eigen(), 
> and cg()] so that I can call them in my written program, or even better 
> if Abinit can calculate the representations of the wavefunction for me.
>
> Thank you very much for your kindly help!
>
> Regards,
> Michael Jim

--
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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52