Yes, you got it right. I/O is made awkward by the need to collect the distributed pieces of Kohn-Sham orbitals to a single processor in a well-defined order, and vice versa when reading. It's a big mess but it is well hidden inside "mergewf".
Paolo On Thu, Aug 8, 2019 at 5:52 PM Christoph Wolf <[email protected]> wrote: > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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