mirror of https://gitlab.com/QEF/q-e.git
73 lines
2.0 KiB
Fortran
73 lines
2.0 KiB
Fortran
!
|
|
! 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_electrons (iter, dr2)
|
|
!-----------------------------------------------------------------------
|
|
USE kinds, ONLY: DP
|
|
USE io_files, ONLY: iunres, prefix
|
|
USE ener, ONLY: etot
|
|
USE klist, ONLY: nks
|
|
USE control_flags, ONLY: io_level, conv_elec, tr2, ethr
|
|
USE wvfct, ONLY: nbnd, et
|
|
USE scf, ONLY: vnew
|
|
#ifdef EXX
|
|
USE funct, ONLY : exx_is_active
|
|
USE exx, ONLY : fock0, fock1, fock2, dexx, x_occupation
|
|
#endif
|
|
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(DP) :: dr2
|
|
if ( io_level < 2 ) return
|
|
!
|
|
! open recover file
|
|
!
|
|
call seqopn (iunres, 'restart', 'unformatted', exst)
|
|
!
|
|
! save restart information
|
|
!
|
|
if (conv_elec) then
|
|
!
|
|
! step on electrons has been completed. restart from ions
|
|
!
|
|
where = 'IONS'
|
|
write (iunres) where
|
|
write (iunres) ( (et (ibnd, ik), ibnd = 1, nbnd), ik = 1, nks)
|
|
write (iunres) etot, tr2
|
|
! vnew = V(in)-V(out) is needed in the scf correction term to forces
|
|
write (iunres) vnew%of_r
|
|
else
|
|
!
|
|
! save iteration number
|
|
!
|
|
! iteration iter has been completed
|
|
ik_ = 0
|
|
where = 'ELECTRONS'
|
|
write (iunres) where
|
|
write (iunres) ( (et (ibnd, ik), ibnd = 1, nbnd), ik = 1, nks)
|
|
write (iunres) iter, ik_, dr2, tr2, ethr
|
|
|
|
endif
|
|
#ifdef EXX
|
|
write (iunres) exx_is_active(), fock0, fock1, fock2, dexx
|
|
IF ( exx_is_active() ) write (iunres) &
|
|
( (x_occupation (ibnd, ik), ibnd = 1, nbnd), ik = 1, nks)
|
|
#endif
|
|
!
|
|
|
|
close (unit = iunres, status = 'keep')
|
|
return
|
|
|
|
end subroutine save_in_electrons
|