mirror of https://gitlab.com/QEF/q-e.git
100 lines
2.5 KiB
Fortran
100 lines
2.5 KiB
Fortran
!
|
|
! Copyright (C) 2001-2004 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 .
|
|
!
|
|
#include "f_defs.h"
|
|
!
|
|
!----------------------------------------------------------------------------
|
|
SUBROUTINE davcio_drho( drho, lrec, iunit, nrec, isw )
|
|
!----------------------------------------------------------------------------
|
|
!
|
|
! ... reads/writes variation of the charge with respect to a perturbation
|
|
! ... on a file.
|
|
! ... isw = +1 : gathers data from the nodes and writes on a single file
|
|
! ... isw = -1 : reads data from a single file and distributes them
|
|
!
|
|
use pwcom
|
|
USE kinds, ONLY : DP
|
|
use phcom
|
|
USE pfft, ONLY : npp, ncplane
|
|
USE mp_global, ONLY : intra_pool_comm, me_pool, root_pool, my_image_id
|
|
USE mp, ONLY : mp_bcast, mp_barrier
|
|
USE parallel_include
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER :: iunit, lrec, nrec, isw
|
|
COMPLEX(DP) :: drho(nrxx,nspin)
|
|
!
|
|
#ifdef __PARA
|
|
!
|
|
! ... local variables
|
|
!
|
|
INTEGER :: itmp, proc, is, dim
|
|
COMPLEX(DP), ALLOCATABLE :: ddrho(:,:)
|
|
!
|
|
!
|
|
ALLOCATE( ddrho( nrx1 * nrx2 * nrx3 , nspin) )
|
|
!
|
|
IF ( isw == 1 ) THEN
|
|
!
|
|
! ... First task of each pool is the only task allowed to write
|
|
! ... the file
|
|
!
|
|
DO is = 1, nspin
|
|
!
|
|
CALL cgather_sym( drho(1,is), ddrho(1,is) )
|
|
!
|
|
END DO
|
|
!
|
|
call mp_barrier()
|
|
!
|
|
IF ( me_pool == root_pool ) CALL davcio( ddrho, lrec, iunit, nrec, + 1 )
|
|
!
|
|
ELSE IF ( isw < 0 ) THEN
|
|
!
|
|
! ... First task of the pool reads ddrho, and broadcasts to all the
|
|
! ... processors of the pool
|
|
!
|
|
IF ( me_pool == root_pool ) CALL davcio( ddrho, lrec, iunit, nrec, - 1 )
|
|
!
|
|
CALL mp_bcast( ddrho, root_pool, intra_pool_comm )
|
|
!
|
|
! ... Distributes ddrho between between the tasks of the pool
|
|
!
|
|
itmp = 1
|
|
!
|
|
DO proc = 1, me_pool
|
|
!
|
|
itmp = itmp + ncplane * npp(proc)
|
|
!
|
|
END DO
|
|
!
|
|
dim = ncplane * npp(me_pool+1)
|
|
!
|
|
DO is = 1, nspin
|
|
!
|
|
drho(:,is) = ( 0.D0, 0.D0 )
|
|
!
|
|
drho(1:dim,is) = ddrho(itmp:itmp+dim,is)
|
|
!CALL ZCOPY( ncplane*npp(me_pool+1), ddrho(itmp,is), 1, drho(1,is), 1 )
|
|
!
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
DEALLOCATE( ddrho )
|
|
!
|
|
#else
|
|
!
|
|
CALL davcio( drho, lrec, iunit, nrec, isw )
|
|
! !
|
|
#endif
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE davcio_drho
|