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[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Rob,


On 22 Jun 2009, at 04:43, Rob wrote:

> Hello,
>
> I'm writing a routine to read the binary wavefunction output file  
> (foobar_WFK).
> The format depends on whether it was a Ground State (GS) or Response
> Function (RF) calculation.
>
> How can I determine the GS or RF from the binary file?
> I can't see which info in the header tells me this.
>
> (I know how to determine cplex and for cplex = 2 it must be RF;
> however, both GS and RF can have cplex = 1).


You should recognize the files by their name :
the appendix used for RF files is _1WF while it is _WFK or _WFQ
for the ground-state type files.

> ================================
>
> Another question:
> The description in the abinit-help website says for the ground state  
> wf file:
>
>
> bantot=0
> do isppol=1,nsppol
>  do ikpt=1,nkpt
>    write(unit) npw,nspinor,nband
>    write(unit) kg(1:3,1:npw)
>    write(unit) eigen(1+bantot:nband+bantot),occ(1+bantot:nband+bantot)
>    do iband=1,nband
>      write(unit) (cg(ii+index),ii=1,2*npw*nspinor)
>    enddo
>    bantot=bantot+nband
>  enddo
> enddo
>
>
> What is 'index' here? Should that be 'iband' or 'ikpt' instead?

This information is indeed missing :


> bantot=0
   index=0
> do isppol=1,nsppol
>  do ikpt=1,nkpt
>    write(unit) npw,nspinor,nband
>    write(unit) kg(1:3,1:npw)
>    write(unit) eigen(1+bantot:nband+bantot),occ(1+bantot:nband+bantot)
>    do iband=1,nband
>      write(unit) (cg(ii+index),ii=1,2*npw*nspinor)
>    enddo
>    bantot=bantot+nband
      index=index+2*npw*nspinor*nband
>  enddo
> enddo
>
> Thanks.
> Rob.
Bestwishes,
X.