mirror of https://gitlab.com/QEF/q-e.git
89 lines
2.5 KiB
Fortran
89 lines
2.5 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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subroutine restart_in_electrons (iter, ik_, dr2)
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!-----------------------------------------------------------------------
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USE io_global, ONLY : stdout
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USE io_files, ONLY : iunwfc, nwordwfc, iunres, prefix
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USE kinds, ONLY: DP
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USE klist, ONLY: nks
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USE control_flags, ONLY: restart, tr2, ethr
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USE wvfct, ONLY: nbnd, et
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USE noncollin_module, ONLY: noncolin
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USE wavefunctions_module, ONLY : evc, evc_nc
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implicit none
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character :: where * 20
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! are we in the right place?
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integer :: ik, ibnd, ik_, iter_, iter
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! counters
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! last completed kpoint
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! iteration number when program crashed
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! last completed iteration
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logical :: exst
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real(DP) :: dr2
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call seqopn (iunres, 'restart', 'unformatted', exst)
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if (.not.exst) goto 10
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read (iunres, err=10, end=10) where
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!
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! is this the right place where to restart ?
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!
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if (where.ne.'ELECTRONS') then
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close (unit = iunres, status = 'keep')
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!
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! this is a signal for the calling routine saying we are in the wrong place
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!
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ik_ = - 1000
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return
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endif
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read (iunres) ( (et(ibnd,ik), ibnd=1,nbnd), ik=1,nks)
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read (iunres, err=10, end=10) iter_, ik_, dr2, tr2, ethr
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close (unit = iunres, status = 'keep')
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if (ik_.eq.0) then
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iter = iter_
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WRITE( stdout, '(5x,"Calculation restarted from first kpoint ", &
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&" of iteration #",i3)') iter + 1
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elseif (ik_.ne.nks) then
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iter = iter_ - 1
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WRITE( stdout, '(5x,"Calculation restarted from kpoint #",i4, &
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&" of iteration #",i3)') ik_ + 1, iter + 1
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else
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iter = iter_ - 1
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WRITE( stdout, '(5x,"Calculation restarted from charge/pot", &
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&" of iteration #",i3)') iter + 1
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!
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! with only one k-point wavefunctions are not read in sum_band
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!
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if (noncolin) then
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if (nks.eq.1) call davcio (evc_nc, nwordwfc, iunwfc, 1, - 1)
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else
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if (nks.eq.1) call davcio (evc, nwordwfc, iunwfc, 1, - 1)
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endif
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endif
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WRITE( stdout, '(5x,"tr2 = ",1pe8.2," ethr = ",1pe8.2)') tr2, ethr
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!
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! restart procedure completed
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!
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restart = .false.
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return
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!
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! in case of problems
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!
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10 call infomsg ('restart_e', 'problems in reading recover file', -1)
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return
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end subroutine restart_in_electrons
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