! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine save_in_ions !----------------------------------------------------------------------- USE kinds, ONLY: DP USE io_files, ONLY: iunres USE klist, ONLY: nks USE control_flags, ONLY: reduce_io, lscf, tr2, ethr USE wvfct, ONLY: nbnd, et implicit none character :: where * 20 ! are we in the right place? integer :: ik, ibnd, ik_, iter ! counters ! last completed kpoint ! last completed iteration logical :: exst real(kind=DP) :: dr2 if (reduce_io.or..not.lscf) return ! ! open recover file ! call seqopn (iunres, 'restart', 'unformatted', exst) ! ! save restart information ! where = 'ELECTRONS' iter = 0 ik_ = 0 dr2 = 0.0d0 write (iunres) where write (iunres) ( (et (ibnd, ik), ibnd = 1, nbnd), ik = 1, nks) write (iunres) iter, ik_, dr2, tr2, ethr close (unit = iunres, status = 'keep') ! return end subroutine save_in_ions