[Wien] Print plane wave coefficients flom LAPW1 with -p option

[Robert Laskowski]

Hi,

binary vector is written in tapewf.F, look for

#ifdef Parallel
!_REAL      CALL PDGEMR2D( NV, 1, Z, 1, i, DESCZ, ZLOCAL, 1, 1, DESCLOCAL,
ICTXTALL)
!_COMPLEX      CALL PZGEMR2D( NV, 1, Z, 1, i, DESCZ, ZLOCAL, 1, 1, DESCLOCAL,
ICTXTALL)
         IF(myid.eq.0) THEN
!_REAL        WRITE(10) (ZLOCAL(J,1),J=1,NV)
!_COMPLEX         WRITE(10) (CONJG(ZLOCAL(J,1)),J=1,NV)
         END IF
#else
!_REAL         WRITE(10) (Z(J,I),J=1,NV)
!_COMPLEX         WRITE(10) (CONJG(Z(J,I)),J=1,NV)
#endif


in case of mpi PDGEMR2D collects data from all nodes and then process
myid.eq.0 writes it. Just put there your formatted write. For convenience you
can activate the write by detecting presence of some file for instance
.asciivector.

regards

Robert

On 09 January 2014 AM 12:35:06 Oleg Rubel wrote:
> Hello Robert,
>
> good to hear from you :)
>
> > print option for lapw1 was never meant to work with mpi.
> > Why would you want to print such huge Hamiltonians in ascii.
>
> I need Fourier coefficients, which we use to unfold the band structure
> of a supercell. So far we dealt with small cases and output1 was
> manageable. Of course, it will be ideal to read the vector file. The
> work on making python to read the vector file is in progress, but
> moves slowly because of its binary format. In the meanwhile I wanted
> to try out a large supercell, get into MPI and hit the error.
>
> Best regards
> Oleg
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--
==================================================
Dr. Robert Laskowski

Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493     Fax: +65. 64632536
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