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Internal name of variable outdir in CP is now tmp_dir like in PWscf. 

Just a very minor first step towards a cleanup of the current file
and directory mess.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6141 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-11-11 19:10:53 +00:00
parent 1c7558e16f
commit 6713dfa674
15 changed files with 92 additions and 97 deletions
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6
CPV/cg_sub.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002 CP90 group
! Copyright (C) 2002-2009 Quantum ESPRESSO 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,
@ -48,7 +48,7 @@
use cdvan
use constants, only : pi, au_gpa
use io_files, only : psfile, pseudo_dir
USE io_files, ONLY : outdir, prefix
USE io_files, ONLY : tmp_dir, prefix
use uspp, only : nhsa=> nkb, nhsavb=> nkbus, betae => vkb, rhovan => becsum, deeq,qq
use uspp_param, only : nh
use cg_module, only : ene_ok, maxiter,niter_cg_restart, &
@ -144,7 +144,7 @@
if(ionode) then
uname = TRIM( outdir ) // trim(prefix) // '.' &
uname = TRIM( tmp_dir ) // trim(prefix) // '.' &
// trim(int_to_char( my_image_id )) // '_' // trim(int_to_char( me_image))
!open(37,file='convergence.dat',status='unknown')!for debug and tuning purposes
open(37,file=uname,status='unknown')!for debug and tuning purposes

6
CPV/chargedensity.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 FPMD-CPV groups
! Copyright (C) 2002-2009 Quantum ESPRESSO 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,
@ -1295,7 +1295,7 @@ END SUBROUTINE rhov
use grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nnrx
use xml_io_base, ONLY: read_rho_xml, restart_dir
use control_flags, ONLY: ndr
USE io_files, ONLY: outdir
USE io_files, ONLY: tmp_dir
!
implicit none
!
@ -1305,7 +1305,7 @@ END SUBROUTINE rhov
integer :: is
CHARACTER(LEN=256) :: filename
!
filename = restart_dir( outdir, ndr )
filename = restart_dir( tmp_dir, ndr )
!
filename = TRIM(filename) // '/' // 'charge-density'
!

36
CPV/compute_fes_grads.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum ESPRESSO group
! Copyright (C) 2002-2009 Quantum ESPRESSO 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,
@ -26,7 +26,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
USE ions_base, ONLY : tau, nat, nsp, ityp, if_pos, sort_tau, &
tau_srt, ind_srt
USE path_formats, ONLY : scf_fmt, scf_fmt_para
USE io_files, ONLY : prefix, outdir, iunpath, iunaxsf, &
USE io_files, ONLY : prefix, tmp_dir, iunpath, iunaxsf, &
iunupdate, exit_file, iunexit
USE constants, ONLY : bohr_radius_angs
USE io_global, ONLY : stdout, ionode, ionode_id, meta_ionode
@ -46,7 +46,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
INTEGER, INTENT(IN) :: fii, lii
LOGICAL, INTENT(OUT) :: stat
INTEGER :: image, iter
CHARACTER(LEN=256) :: outdir_saved, filename
CHARACTER(LEN=256) :: tmp_dir_saved, filename
LOGICAL :: file_exists, opnd
LOGICAL :: tnosep_saved
REAL(DP) :: tcpu
@ -69,7 +69,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
CALL flush_unit( iunpath )
!
outdir_saved = outdir
tmp_dir_saved = tmp_dir
tnosep_saved = tnosep
!
! ... vectors pes and grad_pes are initalized to zero for all images on
@ -88,7 +88,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
! ... only the first cpu initializes the file needed by parallelization
! ... among images
!
IF ( meta_ionode ) CALL new_image_init( fii, outdir_saved )
IF ( meta_ionode ) CALL new_image_init( fii, tmp_dir_saved )
!
image = fii + my_image_id
!
@ -131,7 +131,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
END IF
!
outdir = TRIM( outdir_saved ) // "/" // TRIM( prefix ) // &
tmp_dir= TRIM(tmp_dir_saved ) // "/" // TRIM( prefix ) // &
& "_" // TRIM( int_to_char( image ) ) // "/"
!
! ... unit stdout is connected to the appropriate file
@ -140,7 +140,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
INQUIRE( UNIT = stdout, OPENED = opnd )
IF ( opnd ) CLOSE( UNIT = stdout )
OPEN( UNIT = stdout, FILE = TRIM( outdir ) // 'CP.out', &
OPEN( UNIT = stdout, FILE = TRIM( tmp_dir) // 'CP.out', &
STATUS = 'UNKNOWN', POSITION = 'APPEND' )
!
END IF
@ -152,7 +152,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
CALL modules_setup()
!
filename = TRIM( outdir ) // "therm_average.restart"
filename = TRIM( tmp_dir) // "therm_average.restart"
!
INQUIRE( FILE = filename, EXIST = file_exists )
!
@ -249,7 +249,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
tconvthrs%active = .TRUE.
!
IF ( check_restartfile( outdir, ndr ) ) THEN
IF ( check_restartfile(tmp_dir, ndr ) ) THEN
!
WRITE( stdout, '(/,3X,"restarting from file",/)' )
!
@ -370,7 +370,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
! ... the new image is obtained
!
CALL get_new_image( image, outdir_saved )
CALL get_new_image( image,tmp_dir_saved )
!
CALL mp_bcast( image, ionode_id, intra_image_comm )
!
@ -385,10 +385,10 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
DO image = fii, lii
!
outdir = TRIM(outdir_saved ) // TRIM( prefix ) // &
tmp_dir= TRIM(tmp_dir_saved ) // TRIM( prefix ) // &
& "_" // TRIM( int_to_char( image ) ) // "/"
!
filename = TRIM( outdir ) // "therm_average.restart"
filename = TRIM( tmp_dir ) // "therm_average.restart"
!
OPEN( UNIT = 1000, FILE = filename )
!
@ -430,10 +430,10 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
DO image = 1, num_of_images
!
outdir = TRIM( outdir_saved ) // TRIM( prefix ) // &
tmp_dir = TRIM( tmp_dir_saved ) // TRIM( prefix ) // &
& "_" // TRIM( int_to_char( image ) ) // "/"
!
filename = TRIM( outdir ) // "therm_average.restart"
filename = TRIM( tmp_dir ) // "therm_average.restart"
!
OPEN( UNIT = 1000, FILE = filename )
!
@ -454,7 +454,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
!
DEALLOCATE( tauout, fion )
!
outdir = outdir_saved
tmp_dir= tmp_dir_saved
tnosep = tnosep_saved
!
IF ( nimage > 1 ) THEN
@ -505,7 +505,7 @@ SUBROUTINE metadyn()
ampre, nbeg, tfor, taurdr, ndr, ndw, isave
USE ions_base, ONLY : nat, nsp, ityp, if_pos
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : iunmeta, iunaxsf, outdir
USE io_files, ONLY : iunmeta, iunaxsf, tmp_dir
USE metadyn_vars, ONLY : ncolvar, fe_grad, new_target, to_target, &
metadyn_fmt, to_new_target, fe_step, &
metadyn_history, max_metadyn_iter, &
@ -531,7 +531,7 @@ SUBROUTINE metadyn()
LOGICAL :: tnosep_saved
!
!
dirname = restart_dir( outdir, ndw )
dirname = restart_dir( tmp_dir, ndw )
!
ALLOCATE( tau( 3, nat ), fion( 3, nat ) )
!
@ -569,7 +569,7 @@ SUBROUTINE metadyn()
!
CALL set_time_step( delt )
!
ELSE IF ( check_restartfile( outdir, ndr ) ) THEN
ELSE IF ( check_restartfile( tmp_dir, ndr ) ) THEN
!
WRITE( stdout, '(/,3X,"restarting from file",/)' )
!

18
CPV/compute_scf.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum ESPRESSO group
! Copyright (C) 2002-2009 Quantum ESPRESSO 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,
@ -18,7 +18,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
USE control_flags, ONLY : conv_elec, ndr, program_name, nbeg, taurdr, &
trane, ampre, nomore, tfor, isave
USE cp_main_variables, ONLY : nfi
USE io_files, ONLY : iunpath, iunexit, outdir, prefix
USE io_files, ONLY : iunpath, iunexit, tmp_dir, prefix
USE io_global, ONLY : stdout, ionode
USE path_formats, ONLY : scf_fmt
USE path_variables, ONLY : pos, pes, grad_pes, num_of_images, &
@ -35,7 +35,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
!
INTEGER :: image
REAL(DP) :: tcpu
CHARACTER(LEN=256) :: outdir_saved
CHARACTER(LEN=256) :: tmp_dir_saved
LOGICAL :: opnd
REAL(DP), ALLOCATABLE :: tau(:,:)
REAL(DP), ALLOCATABLE :: fion(:,:)
@ -50,7 +50,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
!
ALLOCATE( tau( 3, nat ), fion( 3, nat ) )
!
outdir_saved = outdir
tmp_dir_saved = tmp_dir
!
DO image = N_in, N_fin
!
@ -66,8 +66,8 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
!
END IF
!
outdir = TRIM( outdir_saved ) // "/" // TRIM( prefix ) // "_" // &
TRIM( int_to_char( image ) ) // "/"
tmp_dir = TRIM ( tmp_dir_saved ) // "/" // TRIM( prefix ) // "_" // &
TRIM( int_to_char( image ) ) // "/"
!
tcpu = get_clock( 'CP' )
!
@ -79,7 +79,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
!
INQUIRE( UNIT = stdout, OPENED = opnd )
IF ( opnd ) CLOSE( UNIT = stdout )
OPEN( UNIT = stdout, FILE = TRIM( outdir ) // 'CP.out', &
OPEN( UNIT = stdout, FILE = TRIM( tmp_dir ) // 'CP.out', &
STATUS = 'UNKNOWN', POSITION = 'APPEND' )
!
END IF
@ -96,7 +96,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
nfi = 0
tfor = .FALSE.
!
IF ( check_restartfile( outdir, ndr ) ) THEN
IF ( check_restartfile( tmp_dir, ndr ) ) THEN
!
WRITE( stdout, '(/,2X,"restarting from file",/)' )
!
@ -163,7 +163,7 @@ SUBROUTINE compute_scf( N_in, N_fin, stat )
!
END DO
!
outdir = outdir_saved
tmp_dir = tmp_dir_saved
!
pending_image = 0
!

26
CPV/cp_restart.f90
View File

@ -40,7 +40,7 @@ MODULE cp_restart
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE cp_writefile( ndw, outdir, ascii, nfi, simtime, acc, nk, xk, &
SUBROUTINE cp_writefile( ndw, tmp_dir, ascii, nfi, simtime, acc, nk, xk, &
wk, ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, &
taui, cdmi, stau0, svel0, staum, svelm, force, &
vnhp, xnhp0, xnhpm, nhpcl, nhpdim, occ0, occm, &
@ -79,7 +79,7 @@ MODULE cp_restart
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ndw !
CHARACTER(LEN=*), INTENT(IN) :: outdir ! directory used to store output and restart files
CHARACTER(LEN=*), INTENT(IN) :: tmp_dir ! directory used to store output and restart files
LOGICAL, INTENT(IN) :: ascii !
INTEGER, INTENT(IN) :: nfi ! index of the current step
REAL(DP), INTENT(IN) :: simtime ! simulated time
@ -183,7 +183,7 @@ MODULE cp_restart
CALL errore( 'cp_writefile', &
'no free units to write wavefunctions', ierr )
!
dirname = restart_dir( outdir, ndw )
dirname = restart_dir( tmp_dir, ndw )
!
! ... Create main restart directory
!
@ -888,7 +888,7 @@ MODULE cp_restart
END SUBROUTINE cp_writefile
!
!------------------------------------------------------------------------
SUBROUTINE cp_readfile( ndr, outdir, ascii, nfi, simtime, acc, nk, xk, &
SUBROUTINE cp_readfile( ndr, tmp_dir, ascii, nfi, simtime, acc, nk, xk, &
wk, ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, &
taui, cdmi, stau0, svel0, staum, svelm, force, &
vnhp, xnhp0, xnhpm, nhpcl,nhpdim,occ0, occm, &
@ -921,7 +921,7 @@ MODULE cp_restart
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ndr ! I/O unit number
CHARACTER(LEN=*), INTENT(IN) :: outdir !
CHARACTER(LEN=*), INTENT(IN) :: tmp_dir !
LOGICAL, INTENT(IN) :: ascii !
INTEGER, INTENT(INOUT) :: nfi ! index of the current step
REAL(DP), INTENT(INOUT) :: simtime ! simulated time
@ -1015,7 +1015,7 @@ MODULE cp_restart
kunit = 1
found = .FALSE.
!
dirname = restart_dir( outdir, ndr )
dirname = restart_dir( tmp_dir, ndr )
!
! ... Open XML descriptor
!
@ -1739,7 +1739,7 @@ MODULE cp_restart
END IF
!
if ( nprint_nfi == -2 ) then
CALL read_print_counter( nprint_nfi, outdir, ndr )
CALL read_print_counter( nprint_nfi, tmp_dir, ndr )
IF( iprsta > 2 ) write( stdout,*) 'nprint_nfi= ',nprint_nfi
endif
!
@ -1748,7 +1748,7 @@ MODULE cp_restart
END SUBROUTINE cp_readfile
!
!------------------------------------------------------------------------
SUBROUTINE cp_read_wfc( ndr, outdir, ik, nk, iss, nspin, c2, tag )
SUBROUTINE cp_read_wfc( ndr, tmp_dir, ik, nk, iss, nspin, c2, tag )
!------------------------------------------------------------------------
!
USE electrons_base, ONLY : iupdwn, nupdwn
@ -1757,7 +1757,7 @@ MODULE cp_restart
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ndr
CHARACTER(LEN=*), INTENT(IN) :: outdir
CHARACTER(LEN=*), INTENT(IN) :: tmp_dir
INTEGER, INTENT(IN) :: ik, iss, nk, nspin
CHARACTER, INTENT(IN) :: tag
COMPLEX(DP), OPTIONAL, INTENT(OUT) :: c2(:,:)
@ -1770,7 +1770,7 @@ MODULE cp_restart
!
ik_eff = ik + ( iss - 1 ) * nk
!
dirname = restart_dir( outdir, ndr )
dirname = restart_dir( tmp_dir, ndr )
!
IF ( tag /= 'm' ) THEN
!
@ -1810,7 +1810,7 @@ MODULE cp_restart
END SUBROUTINE cp_read_wfc
!
!------------------------------------------------------------------------
SUBROUTINE cp_read_cell( ndr, outdir, ascii, ht, &
SUBROUTINE cp_read_cell( ndr, tmp_dir, ascii, ht, &
htm, htvel, gvel, xnhh0, xnhhm, vnhh )
!------------------------------------------------------------------------
!
@ -1821,7 +1821,7 @@ MODULE cp_restart
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ndr
CHARACTER(LEN=*), INTENT(IN) :: outdir
CHARACTER(LEN=*), INTENT(IN) :: tmp_dir
LOGICAL, INTENT(IN) :: ascii
REAL(DP), INTENT(INOUT) :: ht(3,3)
REAL(DP), INTENT(INOUT) :: htm(3,3)
@ -1846,7 +1846,7 @@ MODULE cp_restart
CHARACTER(LEN=9) :: symm_type_
!
!
dirname = restart_dir( outdir, ndr )
dirname = restart_dir( tmp_dir, ndr )
!
filename = TRIM( dirname ) // '/' // TRIM( xmlpun )
!

12
CPV/emptystates.f90
View File

@ -20,7 +20,7 @@
USE io_global, ONLY: stdout, ionode, ionode_id
USE mp, ONLY: mp_bcast, mp_sum
USE mp_wave, ONLY: splitwf
USE io_files, ONLY: outdir
USE io_files, ONLY: tmp_dir
USE io_files, ONLY: empty_file, emptyunit
USE reciprocal_vectors, ONLY: ig_l2g
USE gvecw, ONLY: ngw
@ -48,8 +48,8 @@
!
ALLOCATE( ctmp(ngw_g) )
IF( LEN( TRIM( outdir ) ) > 1 ) THEN
fileempty = TRIM( outdir ) // '/' // TRIM( empty_file )
IF( LEN( TRIM( tmp_dir ) ) > 1 ) THEN
fileempty = TRIM( tmp_dir ) // '/' // TRIM( empty_file )
ELSE
fileempty = TRIM( empty_file )
END IF
@ -119,7 +119,7 @@
USE mp_global, ONLY: me_image, nproc_image, intra_image_comm
USE mp_wave, ONLY: mergewf
USE mp, ONLY: mp_sum
USE io_files, ONLY: empty_file, emptyunit, outdir
USE io_files, ONLY: empty_file, emptyunit, tmp_dir
USE io_global, ONLY: ionode, ionode_id, stdout
USE reciprocal_vectors, ONLY: ig_l2g
USE gvecw, ONLY: ngw
@ -141,8 +141,8 @@
!
ALLOCATE( ctmp( ngw_g ) )
IF( LEN( TRIM( outdir ) ) > 1 ) THEN
fileempty = TRIM( outdir ) // '/' // TRIM( empty_file )
IF( LEN( TRIM( tmp_dir ) ) > 1 ) THEN
fileempty = TRIM( tmp_dir ) // '/' // TRIM( empty_file )
ELSE
fileempty = TRIM( empty_file )
END IF

20
CPV/fpmdpp.f90
View File

@ -24,7 +24,7 @@ PROGRAM fpmd_postproc
USE kinds, ONLY : DP
USE constants, ONLY : bohr => BOHR_RADIUS_ANGS
USE io_files, ONLY : prefix, iunpun, xmlpun, outdir
USE io_files, ONLY : prefix, iunpun, xmlpun, tmp_dir, outdir
USE io_global, ONLY : io_global_start
USE mp_global, ONLY : mp_global_start
USE mp, ONLY : mp_end, mp_start, mp_env
@ -89,7 +89,6 @@ PROGRAM fpmd_postproc
prefix = 'cp'
fileout = 'out'
output = 'xsf' ! 'grd'
outdir = './'
lcharge = .false.
lforces = .false.
ldynamics = .false.
@ -117,9 +116,10 @@ PROGRAM fpmd_postproc
! set file names
!
filecel = TRIM(outdir) // TRIM(prefix) // '.cel'
filepos = TRIM(outdir) // TRIM(prefix) // '.pos'
filefor = TRIM(outdir) // TRIM(prefix) // '.for'
tmp_dir = TRIM(outdir)
filecel = TRIM(tmp_dir) // TRIM(prefix) // '.cel'
filepos = TRIM(tmp_dir) // TRIM(prefix) // '.pos'
filefor = TRIM(tmp_dir) // TRIM(prefix) // '.for'
!
filepdb = TRIM(fileout) // '.pdb'
!
@ -163,7 +163,7 @@ PROGRAM fpmd_postproc
! Now read the XML data file
!
filepp = restart_dir( outdir, ndr )
filepp = restart_dir( tmp_dir, ndr )
!
filepp = TRIM( filepp ) // '/' // TRIM(xmlpun)
!
@ -334,7 +334,7 @@ PROGRAM fpmd_postproc
!
CALL read_fpmd( lforces, lcharge, lbinary, cunit, punit, funit, dunit, &
natoms, nr1, nr2, nr3, ispin, at, tau_in, force, &
rho_in, prefix, outdir, ndr, charge_density )
rho_in, prefix, tmp_dir, ndr, charge_density )
IF( nframes == 1 ) THEN
!
@ -480,7 +480,7 @@ END PROGRAM fpmd_postproc
SUBROUTINE read_fpmd( lforces, lcharge, lbinary, cunit, punit, funit, dunit, &
natoms, nr1, nr2, nr3, ispin, at, tau, force, &
rho, prefix, outdir, ndr, charge_density )
rho, prefix, tmp_dir, ndr, charge_density )
USE kinds, ONLY: DP
USE constants, ONLY: bohr => BOHR_RADIUS_ANGS
@ -495,7 +495,7 @@ SUBROUTINE read_fpmd( lforces, lcharge, lbinary, cunit, punit, funit, dunit, &
REAL(DP), INTENT(out) :: at(3, 3), tau(3, natoms), force(3, natoms)
REAL(DP), INTENT(out) :: rho(nr1, nr2, nr3)
CHARACTER(LEN=*), INTENT(IN) :: prefix
CHARACTER(LEN=*), INTENT(IN) :: outdir
CHARACTER(LEN=*), INTENT(IN) :: tmp_dir
CHARACTER(LEN=*), INTENT(IN) :: charge_density
INTEGER :: i, j, ix, iy, iz, ierr
@ -535,7 +535,7 @@ SUBROUTINE read_fpmd( lforces, lcharge, lbinary, cunit, punit, funit, dunit, &
IF (lcharge) THEN
filename = restart_dir( outdir, ndr )
filename = restart_dir( tmp_dir, ndr )
!
IF( charge_density == 'spin' ) THEN
filename = TRIM( filename ) // '/' // 'spin-polarization'

4
CPV/init.f90
View File

@ -219,7 +219,7 @@
use control_flags, only: iprint, thdyn, ndr, nbeg, program_name, tbeg
use io_global, only: stdout, ionode
use mp_global, only: nproc_image
USE io_files, ONLY: outdir
USE io_files, ONLY: tmp_dir
use ions_base, only: na, nsp, nat, tau_srt, ind_srt, if_pos, atm, na, pmass
use cell_base, only: a1, a2, a3, r_to_s, cell_init, deth
@ -283,7 +283,7 @@
!
! read only h and hold from restart file "ndr"
!
CALL cp_read_cell( ndr, outdir, .TRUE., ht, hold, velh, gvel, xnhh0, xnhhm, vnhh )
CALL cp_read_cell( ndr, tmp_dir, .TRUE., ht, hold, velh, gvel, xnhh0, xnhhm, vnhh )
CALL cell_init( 't', ht0, ht )
CALL cell_init( 't', htm, hold )

6
CPV/init_run.f90
View File

@ -70,7 +70,7 @@ SUBROUTINE init_run()
USE efield_module, ONLY : allocate_efield, allocate_efield2
USE cg_module, ONLY : allocate_cg
USE wannier_module, ONLY : allocate_wannier
USE io_files, ONLY : outdir, prefix
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : ionode, stdout
USE printout_base, ONLY : printout_base_init
USE wave_types, ONLY : wave_descriptor_info
@ -90,9 +90,9 @@ SUBROUTINE init_run()
!
! ... initialize directories
!
CALL printout_base_init( outdir, prefix )
CALL printout_base_init( tmp_dir, prefix )
!
dirname = restart_dir( outdir, ndw )
dirname = restart_dir( tmp_dir, ndw )
!
! ... Create main restart directory
!

3
CPV/inner_loop_cold.f90
View File

@ -60,7 +60,6 @@
USE dener
!USE derho
USE cdvan
USE io_files, ONLY: psfile, pseudo_dir, outdir
USE uspp, ONLY: nhsa=> nkb, betae => vkb, &
rhovan => becsum, deeq
USE uspp_param, ONLY: nh
@ -375,7 +374,6 @@
USE dener
!USE derho
USE cdvan
USE io_files, ONLY: psfile, pseudo_dir, outdir
USE uspp, ONLY: nhsa=> nkb, betae => vkb, &
rhovan => becsum, deeq
USE uspp_param, ONLY: nh
@ -574,7 +572,6 @@
USE dener
!USE derho
USE cdvan
USE io_files, ONLY: psfile, pseudo_dir, outdir
USE uspp, ONLY: nhsa=> nkb, betae => vkb, &
rhovan => becsum, deeq
USE uspp_param, ONLY: nh

3
CPV/input.f90
View File

@ -101,7 +101,7 @@ MODULE input
USE io_files, ONLY : psfile_ => psfile , &
pseudo_dir_ => pseudo_dir, &
outdir_ => outdir, &
prefix_ => prefix
prefix_ => prefix, tmp_dir
USE ions_base, ONLY : nsp_ => nsp, nat_ => nat
!
IMPLICIT NONE
@ -112,6 +112,7 @@ MODULE input
!
prefix_ = TRIM( prefix )
outdir_ = TRIM( outdir )
tmp_dir = TRIM( outdir )
!
! ... Set internal variables for the number of species and number of atoms
!

1
CPV/main.f90
View File

@ -139,7 +139,6 @@ SUBROUTINE cpmain_x( tau, fion, etot )
USE uspp_param, ONLY: nhm
USE core, ONLY: deallocate_core
USE local_pseudo, ONLY: deallocate_local_pseudo
USE io_files, ONLY: outdir, prefix
USE printout_base, ONLY: printout_base_init
USE cp_main_variables, ONLY: ei1, ei2, ei3, eigr, sfac, lambda, &
ht0, htm, htp, rhor, vpot, rhog, rhos, wfill, &

16
CPV/path_routines.f90
View File

@ -47,7 +47,7 @@ MODULE path_routines
path_thr_ => path_thr, &
use_freezing_ => use_freezing
!
USE io_files, ONLY : prefix, outdir, tmp_dir, &
USE io_files, ONLY : prefix, tmp_dir, &
check_writable, delete_if_present
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat
@ -64,12 +64,10 @@ MODULE path_routines
INTEGER :: image, i, ia
INTEGER :: ios
REAL(DP), ALLOCATABLE :: tau(:,:)
CHARACTER(LEN=256) :: outdir_neb
CHARACTER(LEN=256) :: tmp_dir_neb
CHARACTER(LEN=256) :: filename
CHARACTER (LEN=6), EXTERNAL :: int_to_char
!
tmp_dir = TRIM( outdir )
!
tprnfor = .TRUE.
nstep_path = nstep
!
@ -223,13 +221,13 @@ MODULE path_routines
!
ios = 0
!
outdir_neb = TRIM( outdir ) // "/" // TRIM( prefix ) // "_" // &
tmp_dir_neb = TRIM( tmp_dir ) // "/" // TRIM( prefix ) // "_" // &
TRIM( int_to_char( image ) ) // '/'
!
! ... a scratch directory for this image of the elastic band is
! ... created ( only by the master node )
!
IF ( ionode ) ios = f_mkdir( TRIM( outdir_neb ) )
IF ( ionode ) ios = f_mkdir( TRIM( tmp_dir_neb ) )
!
! ... all jobs are syncronized
!
@ -237,11 +235,11 @@ MODULE path_routines
!
! ... each job checks whether the scratch directory is writable
!
ios = check_writable ( outdir_neb, mpime )
ios = check_writable ( tmp_dir_neb, mpime )
CALL mp_sum( ios )
!
IF ( ios /= 0 ) &
CALL errore( 'outdir:', TRIM( outdir_neb ) // &
CALL errore( 'outdir:', TRIM( tmp_dir_neb ) // &
& ' non existent or non writable', 1 )
!
! ... if starting from scratch all temporary files are removed
@ -252,7 +250,7 @@ MODULE path_routines
! ... standard output of the self consistency is removed
!
IF ( ionode ) &
CALL delete_if_present ( TRIM( outdir_neb ) // 'CP.out' )
CALL delete_if_present ( TRIM( tmp_dir_neb ) // 'CP.out' )
!
END IF
!

6
CPV/print_out.f90
View File

@ -35,7 +35,7 @@
USE xml_io_base, ONLY : save_print_counter
USE cp_main_variables, ONLY : nprint_nfi, iprint_stdout
USE io_files, ONLY : outdir
USE io_files, ONLY : tmp_dir
USE control_flags, ONLY : ndw, tdipole
USE polarization, ONLY : print_dipole
USE io_global, ONLY : ionode, ionode_id, stdout
@ -83,10 +83,10 @@
IF( tprint ) THEN
IF ( tfile ) THEN
! we're writing files, let's save nfi
CALL save_print_counter( nfi, outdir, ndw )
CALL save_print_counter( nfi, tmp_dir, ndw )
ELSE IF ( tfilei ) then
! not there yet, save the old nprint_nfi
CALL save_print_counter( nprint_nfi, outdir, ndw )
CALL save_print_counter( nprint_nfi, tmp_dir, ndw )
END IF
END IF
!

26
CPV/restart.f90
View File

@ -24,7 +24,7 @@
USE cp_interfaces, ONLY: set_evtot, set_eitot
USE electrons_base, ONLY: nspin, nbnd, nbsp, iupdwn, nupdwn
USE electrons_module, ONLY: ei, ei_emp, n_emp, iupdwn_emp, nupdwn_emp
USE io_files, ONLY: outdir
USE io_files, ONLY: tmp_dir
USE ensemble_dft, ONLY: tens
USE mp, ONLY: mp_bcast
USE mp_global, ONLY: root_image, intra_image_comm
@ -90,7 +90,7 @@
!
IF( tens ) THEN
!
CALL cp_writefile( ndw, outdir, .TRUE., nfi, tps, acc, nk, xk, wk, &
CALL cp_writefile( ndw, tmp_dir, .TRUE., nfi, tps, acc, nk, xk, wk, &
ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi , taus, &
vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim, occ_f , &
occ_f , lambda, lambdam, xnhe0, xnhem, vnhe, ekincm, ei, &
@ -98,10 +98,10 @@
!
ELSE
!
CALL cp_writefile( ndw, outdir, .TRUE., nfi, tps, acc, nk, xk, wk, &
ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi , taus, &
vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim, occ_f , &
occ_f , lambda, lambdam, xnhe0, xnhem, vnhe, ekincm, eitot, &
CALL cp_writefile( ndw, tmp_dir, .TRUE., nfi, tps, acc, nk, xk, wk, &
ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi , taus, &
vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim, occ_f,&
occ_f , lambda, lambdam, xnhe0, xnhem, vnhe, ekincm, eitot, &
rho, c0, cm, ctot, iupdwn, nupdwn, iupdwn_tot, nupdwn_tot )
!
END IF
@ -124,7 +124,7 @@
! read from file and distribute data calculated in preceding iterations
!
USE kinds, ONLY : DP
USE io_files, ONLY : outdir
USE io_files, ONLY : tmp_dir
USE electrons_base, ONLY : nbnd, nbsp, nspin, nupdwn, iupdwn, keep_occ
USE gvecw, ONLY : ngw, ngwt
USE ions_base, ONLY : nsp, na, cdmi, taui
@ -159,14 +159,14 @@
LOGICAL::lopen
IF( flag == -1 ) THEN
CALL cp_read_cell( ndr, outdir, .TRUE., ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh )
CALL cp_read_cell( ndr, tmp_dir, .TRUE., ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh )
h = TRANSPOSE( ht )
hold = TRANSPOSE( htm )
velh = TRANSPOSE( htvel )
RETURN
ELSE IF ( flag == 0 ) THEN
DO ispin = 1, nspin
CALL cp_read_wfc( ndr, outdir, 1, 1, ispin, nspin, c2 = cm(:,:), tag = 'm' )
CALL cp_read_wfc( ndr, tmp_dir, 1, 1, ispin, nspin, c2 = cm(:,:), tag = 'm' )
END DO
RETURN
END IF
@ -174,13 +174,13 @@
ALLOCATE( occ_ ( SIZE( occ_f ) ) )
IF( tens ) THEN
CALL cp_readfile( ndr, outdir, .TRUE., nfi, tps, acc, nk, xk, wk, &
CALL cp_readfile( ndr, tmp_dir, .TRUE., nfi, tps, acc, nk, xk, wk, &
ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi, taus, &
vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim,occ_ , &
occ_ , lambda, lambdam, b1, b2, b3, &
xnhe0, xnhem, vnhe, ekincm, c0, cm, mat_z = mat_z )
ELSE
CALL cp_readfile( ndr, outdir, .TRUE., nfi, tps, acc, nk, xk, wk, &
CALL cp_readfile( ndr, tmp_dir, .TRUE., nfi, tps, acc, nk, xk, wk, &
ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi, taus, &
vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim,occ_ , &
occ_ , lambda, lambdam, b1, b2, b3, &
@ -231,7 +231,7 @@
USE ions_nose, ONLY: vnhp, xnhp0, xnhpm, nhpcl, nhpdim
USE cp_restart, ONLY: cp_writefile
USE electrons_module, ONLY: ei, ei_emp, iupdwn_emp, nupdwn_emp, n_emp
USE io_files, ONLY: outdir
USE io_files, ONLY: tmp_dir
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x
USE cp_interfaces, ONLY: set_evtot, set_eitot
USE kohn_sham_states, ONLY: print_all_states
@ -286,7 +286,7 @@
!
END IF
!
CALL cp_writefile( ndw, outdir, .TRUE., nfi, trutime, acc, nkpt, xk, wk, &
CALL cp_writefile( ndw, tmp_dir, .TRUE., nfi, trutime, acc, nkpt, xk, wk, &
ht_0%a, ht_m%a, ht_0%hvel, ht_0%gvel, xnhh0, xnhhm, vnhh, taui, cdmi, &
atoms_0%taus, atoms_0%vels, atoms_m%taus, atoms_m%vels, atoms_0%for, &
vnhp, xnhp0, xnhpm, nhpcl, nhpdim, occ, occ, lambda, lambda, &