- outdir is set by default to the value of the $ESPRESSO_TMPDIR

environment variable, or to './' (as before) if this is not set - pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR, to $HOME/espresso/pseudo/ otherwise - documentation updated to reflect the new defaults Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv' was already present in pwscf but it was not working (pseudo_dir was overwritten) so nothing susceptible to create new problems was added. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3309 c92efa57-630b-4861-b058-cf58834340f0
2006-08-08 18:05:16 +00:00 · 2006-08-08 18:05:16 +00:00 · 6c40185885
parent 0c5d277891
commit 6c40185885
24 changed files with 57 additions and 34 deletions
--- a/CPV/fpmdpp.f90
+++ b/CPV/fpmdpp.f90
@ -69,10 +69,11 @@ PROGRAM fpmd_postproc

  dunit = 14

+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  prefix    = 'cp'
  fileout   = 'out'
  output    = 'xsf'  ! 'grd'
-  outdir    = './'
  scradir   = './'
  lcharge   = .false.
  lforces   = .false.
--- a/D3/d3_readin.f90
+++ b/D3/d3_readin.f90
@ -59,7 +59,8 @@ SUBROUTINE d3_readin()
     !
     ethr_ph = 1.d-5
     iverbosity = 0
-     outdir = './'
+     CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+     IF ( TRIM( outdir ) == ' ' ) outdir = './'
     prefix = 'pwscf'
     fildyn = 'd3dyn'
     fildrho = ' '
--- a/Doc/INPUT_CP
+++ b/Doc/INPUT_CP
@ -171,7 +171,8 @@ prefix         CHARACTER ( default = 'cp' )
 verbosity      CHARACTER
               'high' | 'default' | 'low' | 'minimal'

-outdir         CHARACTER ( default = current directory ('./') )
+outdir         CHARACTER ( default =  value of the ESPRESSO_TMPDIR environment
+               variable if set; current directory ('./') otherwise )
               input, temporary, output files are found in this directory.

 disk_io        CHARACTER
@ -180,7 +181,8 @@ disk_io        CHARACTER
               The charge density is not needed to restart but 
               may be needed for other purposes

-pseudo_dir     CHARACTER ( default = current directory ('./') )
+pseudo_dir     CHARACTER ( default = value of the $ESPRESSO_PSEUDO environment
+               variable if set; '$HOME/espresso/pseudo/' otherwise )
               directory containing pseudopotential files.

 ndr, ndw       INTEGER ( default = 50 )
--- a/Doc/INPUT_PW
+++ b/Doc/INPUT_PW
@ -129,7 +129,8 @@ dt             REAL ( default = 20.D0 )
               (1 a.u.=4.8378 * 10^-17 s : beware, CP and FPMD codes use
               Hartree atomic units, half that much!!!)

-outdir         CHARACTER ( default = current directory ('./') )
+outdir         CHARACTER ( default = value of the ESPRESSO_TMPDIR environment
+               variable if set; current directory ('./') otherwise )
               input, temporary, output files are found in this directory,
               see also 'wfcdir'
            
@ -165,7 +166,8 @@ forc_conv_thr  REAL ( default = 1.0D-3 )
 disk_io        CHARACTER
               'high', 'default', 'low', 'minimal'

-pseudo_dir     CHARACTER ( default = '$HOME/pw/pseudo/' )
+pseudo_dir     CHARACTER ( default = value of the $ESPRESSO_PSEUDO environment
+               variable if set; '$HOME/espresso/pseudo/' otherwise )
               directory containing pseudopotential files

 tefield        LOGICAL ( default = .FALSE. )
--- a/Gamma/cg_readin.f90
+++ b/Gamma/cg_readin.f90
@ -28,7 +28,8 @@ SUBROUTINE cg_readin()
  !
  CALL start_clock('cg_readin')
  !
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  prefix = 'pwscf'
  fildyn = 'matdyn'
  epsil  = .TRUE.
--- a/Modules/parameters.f90
+++ b/Modules/parameters.f90
@ -14,9 +14,9 @@ MODULE parameters
  SAVE
  !
  INTEGER, PARAMETER :: &
-       ntypx  = 10,     &! max number of different types of atom
+       ntypx  = 4,      &! max number of different types of atom
       npsx   = ntypx,  &! max number of different PPs (obsolete)
-       npk    = 40000,  &! max number of k-points               
+       npk    = 4000,   &! max number of k-points               
       lmaxx  = 3,      &! max non local angular momentum (l=0 to lmaxx)      
       nchix  = 6,      &! max number of atomic wavefunctions per atom
       ndmx   = 2000     ! max number of points in the atomic radial mesh
--- a/Modules/read_namelists.f90
+++ b/Modules/read_namelists.f90
@ -72,17 +72,23 @@ MODULE read_namelists_module
       ndr = 50
       ndw = 50
       !
-       ! ... use the path specified as outdir and the filename prefix to store 
-       ! ... the output
+       ! ... use the path specified as outdir and the filename prefix 
+       ! ... to store output data
       !
-       outdir  = './'   
-       scradir = './'   
+       CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+       IF ( TRIM( outdir ) == ' ' ) outdir = './'
+       scradir = outdir
       IF( prog == 'PW' ) prefix = 'pwscf'  
       IF( prog == 'CP' ) prefix = 'cp' 
       !
       ! ... directory containing the pseudopotentials
       !
-       pseudo_dir    = './'  
+       CALL getenv( 'ESPRESSO_PSEUDO', pseudo_dir )
+       IF ( TRIM( pseudo_dir ) == ' ') THEN
+          CALL getenv( 'HOME', pseudo_dir )
+          pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
+       END IF
+       !
       refg          = 0.05d0
       max_seconds   = 1.D+7
       ekin_conv_thr = 1.D-6
--- a/PH/phq_readin.f90
+++ b/PH/phq_readin.f90
@ -137,7 +137,8 @@ SUBROUTINE phq_readin()
  elop         = .FALSE.
  max_seconds  = 10000000.D0
  reduce_io    = .FALSE.
-  outdir       = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  prefix       = 'pwscf'
  filelph      = ' '
  fildyn       = 'matdyn'
--- a/PP/bands.f90
+++ b/PP/bands.f90
@ -31,7 +31,8 @@ PROGRAM bands
  !   set default values for variables in namelist
  !
  prefix = 'pwscf'
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  filband = 'bands.out'
  lsigma = .false.
  spin_component = 1
--- a/PP/dos.f90
+++ b/PP/dos.f90
@ -75,7 +75,8 @@ PROGRAM dos
     !
     !   set default values for variables in namelist
     !
-     outdir='./'
+     CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+     IF ( TRIM( outdir ) == ' ' ) outdir = './'
     prefix ='pwscf'
     fildos =' '
     Emin   =-1000000.
--- a/PP/efg.f90
+++ b/PP/efg.f90
@ -30,7 +30,8 @@ program efg
  ! set default value
  !
  prefix = 'pwscf'
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  Q=1.d0
  rc = 1.6d0

--- a/PP/epsilon.f90
+++ b/PP/epsilon.f90
@ -55,7 +55,8 @@ PROGRAM epsilon
  calculation  = 'eps'
  prefix       = 'pwscf'
  shift        = 0.0d0
-  outdir       = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  smear        = 0.02
  wmax         = 30.0d0
  nw           = 600
--- a/PP/initial_state.f90
+++ b/PP/initial_state.f90
@ -37,7 +37,8 @@ PROGRAM initial_state
  ! 
  excite(:) = 0
  prefix = 'pwscf' 
-  outdir = './' 
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  ! 
  IF ( ionode )  THEN 
     !
--- a/PP/plan_avg.f90
+++ b/PP/plan_avg.f90
@ -42,7 +42,8 @@ PROGRAM do_plan_avg
  !   set default values for variables in namelist
  !
  prefix = 'pwscf'
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  filplot = 'tmp.pp' 
  !
  IF ( ionode )  THEN
--- a/PP/poormanwannier.f90
+++ b/PP/poormanwannier.f90
@ -35,7 +35,8 @@ PROGRAM poormanwannier
  !   set default values for variables in namelist 
  ! 
  prefix = 'pwscf' 
-  outdir = './' 
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  first_band=-1
  last_band=-1
  ! 
--- a/PP/postproc.f90
+++ b/PP/postproc.f90
@ -82,7 +82,8 @@ SUBROUTINE extract (filplot)
  !   set default values for variables in namelist
  !
  prefix = 'pwscf'
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  filplot = 'tmp.pp' 
  plot_num = -1
  spin_component = 0
--- a/PP/projwfc.f90
+++ b/PP/projwfc.f90
@ -106,7 +106,8 @@ PROGRAM projwfc
  !   set default values for variables in namelist 
  ! 
  prefix = 'pwscf' 
-  outdir = './' 
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  filproj= ' '
  filpdos= ' '
  Emin   =-1000000. 
--- a/PP/pw2casino.f90
+++ b/PP/pw2casino.f90
@ -28,7 +28,8 @@ PROGRAM pw2casino
  !   set default values for variables in namelist 
  ! 
  prefix = 'pwscf'
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'

  IF ( ionode )  THEN 
     !
--- a/PP/pw2gw.f90
+++ b/PP/pw2gw.f90
@ -32,7 +32,8 @@ PROGRAM pw2gw
  !   set default values for variables in namelist 
  ! 
  prefix = 'pwscf'
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'

  IF ( ionode )  THEN 
     !
--- a/PP/pw2wannier90.f90
+++ b/PP/pw2wannier90.f90
@ -36,7 +36,8 @@ program pw2wannier90
   !
   !   set default values for variables in namelist
   !
-   outdir = './'
+   CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+   IF ( TRIM( outdir ) == ' ' ) outdir = './'
   prefix = ' '
   seedname = 'wannier'
   spin_component = 'none'
--- a/PP/pw_export.f90
+++ b/PP/pw_export.f90
@ -292,7 +292,8 @@ program pp_punch
  !   set default values for variables in namelist
  !
  prefix='export'
-  outdir='./'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  pp_file= ' '
  uspp_spsi = .FALSE.
  ascii = .FALSE.
--- a/PW/input.f90
+++ b/PW/input.f90
@ -246,10 +246,6 @@ SUBROUTINE iosys()
  REAL(DP) :: theta, phi
  !
  !
-  CALL getenv( 'HOME', pseudo_dir )
-  !
-  pseudo_dir = TRIM( pseudo_dir ) // '/pw/pseudo/'
-  !
  IF ( ionode ) CALL input_from_file()
  !
  ! ... all namelists are read
--- a/PW/wfcinit.f90
+++ b/PW/wfcinit.f90
@ -33,7 +33,6 @@ SUBROUTINE wfcinit()
                                   nwordatwfc
  USE wavefunctions_module, ONLY : evc, evc_nc
  USE random_numbers,       ONLY : rndm
-  USE mp,                   ONLY : mp_bcast
  !
  IMPLICIT NONE
  !
--- a/PWCOND/do_cond.f90
+++ b/PWCOND/do_cond.f90
@ -41,7 +41,8 @@ SUBROUTINE do_cond(nodenumber)
 !
 !   set default values for variables in namelist
 !                                             
-  outdir = './'
+  CALL getenv( 'ESPRESSO_TMPDIR', outdir )
+  IF ( TRIM( outdir ) == ' ' ) outdir = './'
  prefixt = ' '
  prefixl = ' '
  prefixs = ' '