mirror of https://gitlab.com/QEF/q-e.git
57 lines
1.5 KiB
Fortran
57 lines
1.5 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 save_in_ions
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!-----------------------------------------------------------------------
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USE kinds, ONLY: DP
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USE io_files, ONLY: iunres, prefix
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USE klist, ONLY: nks
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USE control_flags, ONLY: io_level, lscf, tr2, ethr
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USE wvfct, ONLY: nbnd, et
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#ifdef EXX
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USE funct, ONLY: exx_is_active
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USE exx, ONLY: fock0, fock1, fock2, dexx, x_occupation
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#endif
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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
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! counters
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! last completed kpoint
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! last completed iteration
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logical :: exst
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real(DP) :: dr2
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!
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if ( io_level < 2 .or. .not.lscf ) return
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!
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! open recover file
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!
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call seqopn (iunres, 'restart', 'unformatted', exst)
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!
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! save restart information
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!
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where = 'ELECTRONS'
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iter = 0
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ik_ = 0
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dr2 = 0.0d0
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write (iunres) where
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write (iunres) ( (et (ibnd, ik), ibnd = 1, nbnd), ik = 1, nks)
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write (iunres) iter, ik_, dr2, tr2, ethr
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#ifdef EXX
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write (iunres) exx_is_active(), fock0, fock1, fock2, dexx
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write (iunres) ( (x_occupation (ibnd, ik), ibnd = 1, nbnd), ik = 1, nks)
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#endif
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close (unit = iunres, status = 'keep')
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!
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return
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end subroutine save_in_ions
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