[QE-users] reading and writing of the binary wfc files

[Christoph Wolf]

Dear all,

This might be a silly question but since the codebase of PWSCF is all but
small I wanted to make sure that the wave function binary IO is handled by
io_base.f90 lines 101 ff in the current version.

         OPEN ( UNIT = iuni, FILE = TRIM(filename)//'.dat', &
              FORM='unformatted', STATUS = 'unknown' )
         WRITE(iuni) ik, xk, ispin, gamma_only, scalef
         WRITE(iuni) ngw, igwx, npol, nbnd

then further down
            CALL mergewf( wfc(:,j), wtmp, ngwl, igl, me_in_group, &
                 nproc_in_group, root_in_group, intra_group_comm )

where mergewf takes care of the different processors when wfc_collect is
True

      SUBROUTINE mergewf ( pw, pwt, ngwl, ig_l2g, mpime, nproc, root, comm )

! ... This subroutine merges the pieces of a wave functions (pw) splitted
across
! ... processors into a total wave function (pwt) containing al the
components
! ... in a pre-defined order (the same as if only one processor is used)

Did I get this right?

Thanks for your help!
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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