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quantum-espresso/PW/clean_pw.f90

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bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! Copyright (C) 2001-2003 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 .
!
!----------------------------------------------------------------------
Again an allocatable array (recently added) that is not deallocated in clean_pw. If it is not deallocated in clean_pw neb cannot work. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 17:30:12 +08:00
SUBROUTINE clean_pw()
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!----------------------------------------------------------------------
!
! This routine deallocates all dynamically allocated arrays
!
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
USE ions_base, ONLY : deallocate_ions_base
Again an allocatable array (recently added) that is not deallocated in clean_pw. If it is not deallocated in clean_pw neb cannot work. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 17:30:12 +08:00
USE gvect, ONLY : g, gg, nl, nlm, igtongl, ig1, ig2, ig3, &
eigts1, eigts2, eigts3
USE gsmooth, ONLY : nls, nlsm, doublegrid
USE ktetra, ONLY : tetra
USE reciprocal_vectors, ONLY : ig_l2g
USE symme, ONLY : irt
USE vlocal, ONLY : strf, vloc, vnew
USE wvfct, ONLY : igk, igk_l2g, g2kin, et, wg, gamma_only
USE force_mod, ONLY : force
USE scf, ONLY : rho, rho_save,vr, vltot, rho_core, vrs
USE relax, ONLY : if_pos
USE wavefunctions_module, ONLY : evc, psic
USE us, ONLY : indv, nhtol, nhtom, qq, dvan, deeq, qrad, &
vkb, qgm, becsum, tab, tab_at
USE ldaU, ONLY : ns, nsnew, swfcatom
USE extfield, ONLY : forcefield
USE becmod, ONLY : becp
USE sticks, ONLY : dfftp, dffts
USE stick_base, ONLY : sticks_deallocate
USE berry_phase, ONLY : berry_closeup
#if defined (__SX6)
USE afftnec, ONLY : auxp
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
2003-07-04 21:09:27 +08:00
#endif
Again an allocatable array (recently added) that is not deallocated in clean_pw. If it is not deallocated in clean_pw neb cannot work. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 17:30:12 +08:00
USE fft_types, ONLY : fft_dlay_deallocate
oops ... git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@679 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 23:24:50 +08:00
USE constraints_module, ONLY : constr, target
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
2003-07-04 21:09:27 +08:00
IMPLICIT NONE
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
!
! ... arrays allocated in input.f90, read_file.f90 or setup.f90
!
- neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@702 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 16:43:25 +08:00
CALL deallocate_ions_base( )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
IF ( ALLOCATED( force ) ) DEALLOCATE( force )
IF ( ALLOCATED( tetra ) ) DEALLOCATE( tetra )
IF ( ALLOCATED( irt ) ) DEALLOCATE( irt )
IF ( ALLOCATED( forcefield ) ) DEALLOCATE( forcefield )
IF ( ALLOCATED( if_pos ) ) DEALLOCATE( if_pos )
!
! ... arrays allocated in ggen.f90
!
IF ( ALLOCATED( ig_l2g ) ) DEALLOCATE( ig_l2g )
!
! ... arrays allocated in allocate_fft.f90 ( and never deallocated )
!
In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE. (see comment at lines 98-100 ). In clean_pw deallocation of g has been added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@342 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 18:28:16 +08:00
IF ( ALLOCATED( g ) ) DEALLOCATE( g )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
IF ( ALLOCATED( gg ) ) DEALLOCATE( gg )
In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE. (see comment at lines 98-100 ). In clean_pw deallocation of g has been added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@342 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 18:28:16 +08:00
IF ( ALLOCATED( nl ) ) DEALLOCATE( nl )
clean_pw cleaned symmetries are always applied in non-scf calculations (with the exception of Berry-phase calculation): use nosym=.true. to prevent generation of additional points Example for STM added git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
2003-07-23 20:18:52 +08:00
IF ( gamma_only ) THEN
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
IF ( ALLOCATED( nlm ) ) DEALLOCATE( nlm )
clean_pw cleaned symmetries are always applied in non-scf calculations (with the exception of Berry-phase calculation): use nosym=.true. to prevent generation of additional points Example for STM added git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
2003-07-23 20:18:52 +08:00
END IF
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
IF ( ALLOCATED( igtongl ) ) DEALLOCATE( igtongl )
IF ( ALLOCATED( ig1 ) ) DEALLOCATE( ig1 )
IF ( ALLOCATED( ig2 ) ) DEALLOCATE( ig2 )
IF ( ALLOCATED( ig3 ) ) DEALLOCATE( ig3 )
IF ( ALLOCATED( rho ) ) DEALLOCATE( rho )
IF ( ALLOCATED( rho_save ) ) DEALLOCATE( rho_save )
IF ( ALLOCATED( vr ) ) DEALLOCATE( vr )
IF ( ALLOCATED( vltot ) ) DEALLOCATE( vltot )
IF ( ALLOCATED( vnew ) ) DEALLOCATE( vnew )
IF ( ALLOCATED( rho_core ) ) DEALLOCATE( rho_core )
IF ( ALLOCATED( psic ) ) DEALLOCATE( psic )
IF ( ALLOCATED( vrs ) ) DEALLOCATE( vrs )
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
2003-07-04 21:09:27 +08:00
IF ( doublegrid ) THEN
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
IF ( ASSOCIATED( nls ) ) DEALLOCATE( nls )
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
2003-07-04 21:09:27 +08:00
END IF
clean_pw cleaned symmetries are always applied in non-scf calculations (with the exception of Berry-phase calculation): use nosym=.true. to prevent generation of additional points Example for STM added git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
2003-07-23 20:18:52 +08:00
IF ( doublegrid .AND. gamma_only ) THEN
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
IF ( ASSOCIATED( nlsm )) DEALLOCATE( nlsm )
clean_pw cleaned symmetries are always applied in non-scf calculations (with the exception of Berry-phase calculation): use nosym=.true. to prevent generation of additional points Example for STM added git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
2003-07-23 20:18:52 +08:00
END IF
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! ... arrays allocated in allocate_locpot.f90 ( and never deallocated )
!
IF ( ALLOCATED( vloc ) ) DEALLOCATE( vloc )
IF ( ALLOCATED( strf ) ) DEALLOCATE( strf )
IF ( ALLOCATED( eigts1 ) ) DEALLOCATE( eigts1 )
IF ( ALLOCATED( eigts2 ) ) DEALLOCATE( eigts2 )
IF ( ALLOCATED( eigts3 ) ) DEALLOCATE( eigts3 )
!
! ... arrays allocated in allocate_nlpot.f90 ( and never deallocated )
!
IF ( ALLOCATED( igk ) ) DEALLOCATE( igk )
IF ( ALLOCATED( igk_l2g ) ) DEALLOCATE( igk_l2g )
IF ( ALLOCATED( g2kin ) ) DEALLOCATE( g2kin )
IF ( ALLOCATED( indv ) ) DEALLOCATE( indv )
IF ( ALLOCATED( nhtol ) ) DEALLOCATE( nhtol )
IF ( ALLOCATED( nhtom ) ) DEALLOCATE( nhtom )
IF ( ALLOCATED( qq ) ) DEALLOCATE( qq )
IF ( ALLOCATED( dvan ) ) DEALLOCATE( dvan )
IF ( ALLOCATED( deeq ) ) DEALLOCATE( deeq )
IF ( ALLOCATED( qrad ) ) DEALLOCATE( qrad )
IF ( ALLOCATED( vkb ) ) DEALLOCATE( vkb )
IF ( ALLOCATED( qgm ) ) DEALLOCATE( qgm )
IF ( ALLOCATED( becsum ) ) DEALLOCATE( becsum )
IF ( ALLOCATED( ns ) ) DEALLOCATE( ns )
IF ( ALLOCATED( nsnew ) ) DEALLOCATE( nsnew )
IF ( ALLOCATED( tab ) ) DEALLOCATE( tab )
Again an allocatable array (recently added) that is not deallocated in clean_pw. If it is not deallocated in clean_pw neb cannot work. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 17:30:12 +08:00
IF ( ALLOCATED( tab_at ) ) DEALLOCATE( tab_at )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! ... arrays allocated in allocate_wfc.f90 ( and never deallocated )
!
IF ( ALLOCATED( et ) ) DEALLOCATE( et )
IF ( ALLOCATED( wg ) ) DEALLOCATE( wg )
IF ( ALLOCATED( evc ) ) DEALLOCATE( evc )
IF ( ALLOCATED( becp ) ) DEALLOCATE( becp )
IF ( ALLOCATED( swfcatom ) ) DEALLOCATE( swfcatom )
!
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
2003-07-04 21:09:27 +08:00
#ifdef __SX6
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! ... arrays allocated in cft_3.f90 ( and never deallocated )
!
IF ( ALLOCATED( auxp ) ) DEALLOCATE( auxp )
!
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
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#endif
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! ... fft structures allocated in data_structure.f90
!
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
2003-07-04 21:09:27 +08:00
CALL fft_dlay_deallocate( dfftp )
CALL fft_dlay_deallocate( dffts )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! ... stick-owner matrix allocated in sticks_base
!
FPMD berry_phase and polarizability made shareable by other codes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
2003-07-11 00:59:11 +08:00
CALL sticks_deallocate( )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
! ... deallocate indices used in calculation of polarizability at gamma
!
FPMD berry_phase and polarizability made shareable by other codes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
2003-07-11 00:59:11 +08:00
CALL berry_closeup( )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
wfc-extrapolation extended to all "relax" algorithms. Molecular Dynamics based algorithm partially rewritten: both standard and damped MD are performed with the velocity Verlet scheme (with or without constrains). Renata's subroutines are used only in the framework of variable cell. constrain.f90 file is no longer needed: cnstrains are set in the input file (see CONSTRAINTS CARD) with the same input format used in FPMD. An arbitrary number of constrains can be set. In the case of constrained relaxation the damped MD algorithm is used instead of BFGS. When restart_mode = "from_scratch" many reastr files are removed from the scratch directory. Several other modifications here and there. (C.S.) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@675 c92efa57-630b-4861-b058-cf58834340f0
2004-02-26 19:50:36 +08:00
! ... vectors for ionic constrains
!
IF ( ALLOCATED( constr ) ) DEALLOCATE( constr )
IF ( ALLOCATED( target ) ) DEALLOCATE( target )
!
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
RETURN
!
New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
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END SUBROUTINE clean_pw