mirror of https://gitlab.com/QEF/q-e.git
129 lines
3.3 KiB
Fortran
129 lines
3.3 KiB
Fortran
!
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! Copyright (C) 2008 Quantum-ESPRESSO 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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MODULE recover_mod
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IMPLICIT NONE
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!
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SAVE
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!
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PRIVATE
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PUBLIC :: write_rec, read_rec
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CONTAINS
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!-----------------------------------------------------------------------
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SUBROUTINE write_rec(where, irr, dr2, iter, convt, dvscfin, npe, dbecsum)
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!-----------------------------------------------------------------------
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!
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! This routine saves the information needed to recover the phonon
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat
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USE uspp_param, ONLY : nhm
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USE lsda_mod, ONLY : nspin
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USE units_ph, ONLY : iunrec, this_pcxpsi_is_on_file
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USE qpoint, ONLY : nksq
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USE gvect, ONLY : nrxx
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USE uspp, ONLY : okvan
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USE phus, ONLY : int1, int2, int3
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USE control_ph, ONLY : where_rec, rec_code, reduce_io
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USE ph_restart, ONLY : ph_writefile
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USE efield_mod, ONLY : zstareu0, zstarue0
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IMPLICIT NONE
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CHARACTER(LEN=10), INTENT(IN) :: where
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INTEGER, INTENT(IN) :: irr, iter, npe
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LOGICAL, INTENT(IN) :: convt
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REAL(DP), INTENT(IN) :: dr2
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COMPLEX(DP), INTENT(IN) :: dvscfin(nrxx,nspin,npe)
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COMPLEX(DP), INTENT(IN), OPTIONAL :: dbecsum((nhm*(nhm+1))/2,nat,nspin,npe)
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LOGICAL :: exst
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CALL start_clock ('write_rec')
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where_rec=where
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CALL ph_writefile('data',0)
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IF (where_rec=='done_drhod') CALL ph_writefile('data_dyn',irr)
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CALL seqopn (iunrec, 'recover', 'unformatted', exst)
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!
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! info on current iteration (iter=0 potential mixing not available)
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!
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IF (reduce_io.or.convt) THEN
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WRITE (iunrec) 0, dr2
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ELSE
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WRITE (iunrec) iter, dr2
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ENDIF
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WRITE (iunrec) this_pcxpsi_is_on_file
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WRITE (iunrec) zstareu0, zstarue0
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WRITE (iunrec) dvscfin
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IF (PRESENT(dbecsum)) WRITE(iunrec) dbecsum
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IF (okvan) WRITE (iunrec) int1, int2, int3
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CLOSE (UNIT = iunrec, STATUS = 'keep')
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rec_code = 0
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CALL stop_clock ('write_rec')
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RETURN
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END SUBROUTINE write_rec
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SUBROUTINE read_rec(dr2, iter0, dvscfin, dvscfins, npe, dbecsum)
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!
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! General restart reading routine
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat
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USE uspp_param, ONLY : nhm
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USE gvect, ONLY : nrxx
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USE gsmooth, ONLY : nrxxs, doublegrid
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USE uspp, ONLY : okvan
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USE lsda_mod, ONLY : nspin
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USE noncollin_module, ONLY : noncolin
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USE units_ph, ONLY : iunrec, this_pcxpsi_is_on_file
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USE efield_mod, ONLY : zstareu0, zstarue0
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USE phus, ONLY : int1, int2, int3
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IMPLICIT NONE
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INTEGER, INTENT(OUT) :: iter0
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INTEGER, INTENT(IN) :: npe
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REAL(DP), INTENT(OUT) :: dr2
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COMPLEX(DP), INTENT(OUT) :: dvscfin ( nrxx , nspin, npe)
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COMPLEX(DP), INTENT(OUT) :: dvscfins ( nrxxs , nspin, npe)
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COMPLEX(DP), INTENT(OUT), OPTIONAL :: dbecsum((nhm*(nhm+1))/2,nat,nspin,npe)
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INTEGER :: is, ipol
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CALL start_clock ('read_rec')
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READ (iunrec) iter0, dr2
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READ (iunrec) this_pcxpsi_is_on_file
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READ (iunrec) zstareu0, zstarue0
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READ (iunrec) dvscfin
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IF (PRESENT(dbecsum)) READ(iunrec) dbecsum
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IF (okvan) THEN
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READ (iunrec) int1, int2, int3
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IF (noncolin) THEN
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CALL set_int12_nc(0)
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CALL set_int3_nc(npe)
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END IF
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END IF
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CLOSE (UNIT = iunrec, STATUS = 'keep')
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IF (doublegrid) THEN
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DO is=1,nspin
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DO ipol=1,npe
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CALL cinterpolate (dvscfin(1,is,ipol), dvscfins(1,is,ipol), -1)
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END DO
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END DO
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END IF
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CALL stop_clock ('read_rec')
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RETURN
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END SUBROUTINE read_rec
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END MODULE recover_mod
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