[QE-users] How is the wave function and charge density saved?
p.giannozzi at gmail.com
Mon Dec 31 19:01:13 CET 2018
There are several subroutines involved in writing and reading wavefunctions
and charge density. It's not a straightforward reading (to put it mildly).
See routine "pw_write_binaries" in PW/src/pw_restart_new.f90 for
wavefunctions, "write_rhog" in Modules/io_base.f90 for the charge density.
Note that in parallel execution,
* there is a "local" and a "global" ordering of G-vectors, related by array
G_loc(i) = G_glob(ig_l2g(i))
* there is a local ordering of k+G-vectors, related by array igk:
(k+G)_loc(i) = k+G_loc(igk(i))
* there is a global ordering of k+G-vectors, related to the local ordering
(k+G)_loc(i) = (k+G)_glob(igk_l2g_kdip(i)) = k+G_glob(igk_l2g(i))
On Fri, Dec 28, 2018 at 10:45 PM John McFarland <jm18ec at my.fsu.edu> wrote:
> Dear all,
> Could someone tell me how the code for pw.x creates wfc1.dat and
> charge-density.dat within the folder *.save in tempdir? Is there a
> subroutine that does this?
> Best regards,
> John McFarland
> users mailing list
> users at lists.quantum-espresso.org
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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