mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.5 KiB
Fortran
49 lines
1.5 KiB
Fortran
! Copyright (C) 2008 Dmitry Korotin dmitry@korotin.name
|
|
! 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 .
|
|
!
|
|
#define ZERO (0.d0,0.d0)
|
|
#define ONE (1.d0,0.d0)
|
|
|
|
#include "f_defs.h"
|
|
|
|
!----------------------------------------------------------------------
|
|
subroutine wannier_clean()
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! ... This routine deallocates all dynamically allocated arrays for wannier calc and closes all open files
|
|
!
|
|
USE wannier_new, only: wan_in, wan_pot, wannier_energy, wannier_occ, pp, coef
|
|
USE io_files
|
|
USE buffers
|
|
USE ldaU, ONLY : swfcatom
|
|
|
|
IMPLICIT NONE
|
|
LOGICAL :: opnd
|
|
|
|
if(allocated(wan_in)) deallocate(wan_in)
|
|
if(allocated(wan_pot)) deallocate(wan_pot)
|
|
if(allocated(wannier_energy)) deallocate(wannier_energy)
|
|
if(allocated(wannier_occ)) deallocate(wannier_occ)
|
|
if(allocated(pp)) deallocate(pp)
|
|
if(allocated(coef)) deallocate(coef)
|
|
|
|
CALL close_buffer( iunwpp, 'keep' )
|
|
CALL close_buffer( iunwf, 'keep' )
|
|
|
|
INQUIRE( UNIT = iunat, OPENED = opnd )
|
|
IF ( opnd ) CALL close_buffer( iunat, 'delete' )
|
|
INQUIRE( UNIT = iunsat, OPENED = opnd )
|
|
IF ( opnd ) CALL close_buffer( iunsat, 'delete' )
|
|
INQUIRE( UNIT = iunigk, OPENED = opnd )
|
|
IF ( opnd ) CALL close_buffer( iunigk, 'delete' )
|
|
|
|
IF(ALLOCATED(swfcatom)) DEALLOCATE(swfcatom)
|
|
|
|
return
|
|
!
|
|
end subroutine wannier_clean
|
|
|