mirror of https://gitlab.com/QEF/q-e.git
91 lines
2.8 KiB
Fortran
91 lines
2.8 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_ions (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 cell_base, ONLY: omega, alat
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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USE ener, ONLY: etot, ehart, etxc, vtxc
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USE gvect, ONLY: gstart, g, gg, nl, ngm, nr1,nr2,nr3, nrx1,nrx2,nrx3, &
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nrxx
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USE klist, ONLY: nks
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USE lsda_mod, ONLY: nspin
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USE scf, ONLY : rho, rho_core
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USE control_flags, ONLY: restart, tr2, ethr
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USE vlocal, ONLY: vnew
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USE wvfct, ONLY: nbnd, et
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USE noncollin_module, ONLY : noncolin, factlist, pointlist, pointnum, mcons,&
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i_cons, lambda, vtcon, report
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USE wavefunctions_module, ONLY : evc, psic
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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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! check for bravais lattice
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! check for number of atoms
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logical :: exst
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real(DP) :: dr2, charge, etotefield
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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.'IONS') then
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close (unit = iunres, status = 'keep')
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WRITE( stdout,*) where, '.......?'
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call errore ('restart_i', ' we should not be here ...!', 1)
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endif
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!
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! read recover information
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!
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read (iunres, err=10, end=10) ( (et(ibnd,ik), ibnd=1,nbnd), ik=1,nks)
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read (iunres, err=10, end=10) etot, tr2
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! vnew = V(in)-V(out) is needed in the scf correction term to forces
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read (iunres, err=10, end=10) vnew
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close (unit = iunres, status = 'keep')
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WRITE( stdout, '(5x,"Calculation restarted from IONS ",i3)')
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!
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! store wavefunctions in memory here if there is just one k-point
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! (otherwise it is never done)
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!
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if (nks.eq.1) call davcio (evc, nwordwfc, iunwfc, 1, -1)
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!
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! recalculate rho
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!
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call sum_band
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!
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! recalculate etxc, vtxc, ehart, needed by stress calculation
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!
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call v_of_rho (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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nrxx, nl, ngm, gstart, nspin, g, gg, alat, omega, &
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ehart, etxc, vtxc, etotefield, charge, psic)
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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_i', 'problems in reading recover file', -1)
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return
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end subroutine restart_in_ions
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