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reduce_io => tksw; unused variable tvlocw removed 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3808 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-02-22 08:45:23 +00:00
parent 6e7e12382e
commit ce10c8550c
9 changed files with 24 additions and 28 deletions
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2
CPV/cg_sub.f90
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@ -15,7 +15,7 @@
use kinds, only: dp
use control_flags, only: iprint, thdyn, tpre, iprsta, &
tfor, tvlocw, taurdr, tprnfor
tfor, taurdr, tprnfor
use control_flags, only: ndr, ndw, nbeg, nomore, tsde, tortho, tnosee, &
tnosep, trane, tranp, tsdp, tcp, tcap, ampre, amprp, tnoseh

6
CPV/cp_restart.f90
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@ -40,7 +40,7 @@ MODULE cp_restart
iupdwn_tot, nupdwn_tot, mat_z )
!------------------------------------------------------------------------
!
USE control_flags, ONLY : gamma_only, force_pairing, trhow, reduce_io
USE control_flags, ONLY : gamma_only, force_pairing, trhow, tksw
USE io_files, ONLY : psfile, pseudo_dir
USE mp_global, ONLY : intra_image_comm, me_image, nproc_image
USE printout_base, ONLY : title
@ -590,7 +590,7 @@ MODULE cp_restart
!
dtmp = 0.0d0
!
IF( .NOT. reduce_io ) THEN
IF( tksw ) THEN
!
! writes data required by postproc and PW
!
@ -676,7 +676,7 @@ MODULE cp_restart
iss_wfc = iss
if( force_pairing ) iss_wfc = 1 ! only the WF for the first spin is allocated
!
IF( .NOT. reduce_io ) THEN
IF( tksw ) THEN
!
! Save additional WF,
! orthogonal KS states to be used for post processing and PW

2
CPV/cplib_meta.f90
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@ -253,7 +253,7 @@
! rhos output: total potential on smooth real space grid
!
use kinds, only: dp
use control_flags, only: iprint, tvlocw, iprsta, thdyn, tpre, tfor, tprnfor
use control_flags, only: iprint, iprsta, thdyn, tpre, tfor, tprnfor
use io_global, only: stdout
use ions_base, only: nas => nax, nsp, na, nat
use gvecs

2
CPV/cpr.f90
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@ -14,7 +14,7 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
USE kinds, ONLY : DP
USE constants, ONLY : bohr_radius_angs, amu_au
USE control_flags, ONLY : iprint, isave, thdyn, tpre, iprsta, &
tfor, tvlocw,remove_rigid_rot, taurdr, &
tfor, remove_rigid_rot, taurdr, &
tprnfor, tsdc, lconstrain, lwf, lneb, &
lcoarsegrained, ndr, ndw, nomore, tsde, &
tortho, tnosee, tnosep, trane, tranp, &

2
CPV/inner_loop.f90
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@ -21,7 +21,7 @@
! declares modules
USE kinds, ONLY: dp
USE control_flags, ONLY: iprint, thdyn, tpre, iprsta, &
tfor, tvlocw, taurdr, &
tfor, taurdr, &
tprnfor, ndr, ndw, nbeg, nomore, &
tsde, tortho, tnosee, tnosep, trane, &
tranp, tsdp, tcp, tcap, ampre, &

4
CPV/inner_loop_cold.f90
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@ -21,7 +21,7 @@
! declares modules
USE kinds, ONLY: dp
USE control_flags, ONLY: iprint, thdyn, tpre, iprsta, &
tfor, tvlocw, taurdr, &
tfor, taurdr, &
tprnfor, ndr, ndw, nbeg, nomore, &
tsde, tortho, tnosee, tnosep, trane, &
tranp, tsdp, tcp, tcap, ampre, &
@ -339,7 +339,7 @@
! declares modules
USE kinds, ONLY: dp
USE control_flags, ONLY: iprint, thdyn, tpre, iprsta, &
tfor, tvlocw, taurdr, &
tfor, taurdr, &
tprnfor, ndr, ndw, nbeg, nomore, &
tsde, tortho, tnosee, tnosep, trane, &
tranp, tsdp, tcp, tcap, ampre, &

19
CPV/input.f90
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@ -228,15 +228,14 @@ MODULE input
tatomicwfc_ => tatomicwfc, &
printwfc_ => printwfc, &
tortho_ => tortho, &
nstep_ => nstep, &
reduce_io_ => reduce_io
nstep_ => nstep
USE control_flags, ONLY : tsde_ => tsde, &
tsteepdesc_ => tsteepdesc, &
tzeroe_ => tzeroe, &
tdamp_ => tdamp, &
trhor_ => trhor, &
trhow_ => trhow, &
tvlocw_ => tvlocw, &
tksw_ => tksw, &
ortho_eps_ => ortho_eps, &
ortho_max_ => ortho_max, &
tnosee_ => tnosee
@ -367,11 +366,9 @@ MODULE input
! Print on file STRUCTURE_FACTOR the structure factor
! gvectors and charge density, in reciprocal space.
!
trhor_ = ( TRIM( calculation ) == 'nscf' )
tvlocw_ = ( TRIM( disk_io ) == 'high' ) ! warning this is not working
!
reduce_io_ = .NOT.( TRIM( disk_io ) == 'high' )
trhow_ = saverho
trhor_ = ( TRIM( calculation ) == 'nscf' )
trhow_ = saverho
tksw_ = ( TRIM( disk_io ) == 'high' )
!
SELECT CASE( TRIM( verbosity ) )
CASE( 'minimal' )
@ -1197,7 +1194,7 @@ MODULE input
orthogonalization
USE control_flags, ONLY: program_name, tortho, tnosee, trane, ampre, &
trhor, tvlocw, tfor, tnosep, iprsta, &
trhor, tksw, tfor, tnosep, iprsta, &
thdyn, tnoseh
!
USE electrons_nose, ONLY: electrons_nose_info
@ -1260,7 +1257,7 @@ MODULE input
IF ( trhor ) THEN
WRITE( stdout,720)
ENDIF
IF( tvlocw )THEN
IF( tksw )THEN
WRITE( stdout,722)
ENDIF
!
@ -1310,7 +1307,7 @@ MODULE input
!
700 FORMAT( /,3X, 'Verbosity: iprsta = ',i2,/)
720 FORMAT( 3X, 'charge density is read from file')
722 FORMAT( 3X, 'warning tvlocw has no effect vloc is not written to file')
722 FORMAT( 3X, 'Wavefunctions will be written to file as Kohn-Sham states')
!
END SUBROUTINE modules_info
!

12
CPV/restart.f90
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@ -28,7 +28,7 @@
USE ensemble_dft, ONLY: tens
USE mp, ONLY: mp_bcast
USE mp_global, ONLY: root_image, intra_image_comm
USE control_flags, ONLY: reduce_io
USE control_flags, ONLY: tksw
!
implicit none
integer, INTENT(IN) :: ndw, nfi
@ -81,7 +81,7 @@
!
CALL set_eitot( eitot )
!
IF( .NOT. reduce_io ) THEN
IF( tksw ) THEN
!
ALLOCATE( ctot( SIZE( c0, 1 ), nupdwn_tot(1) * nspin ) )
!
@ -112,7 +112,7 @@
DEALLOCATE( eitot )
!
IF( .NOT. reduce_io ) DEALLOCATE( ctot )
IF( tksw ) DEALLOCATE( ctot )
return
end subroutine writefile_cp
@ -232,7 +232,7 @@
USE kinds, ONLY: DP
USE cell_base, ONLY: boxdimensions, r_to_s
USE control_flags, ONLY: ndw, gamma_only
USE control_flags, ONLY: twfcollect, force_pairing, reduce_io
USE control_flags, ONLY: twfcollect, force_pairing, tksw
USE atoms_type_module, ONLY: atoms_type
USE io_global, ONLY: ionode, ionode_id
USE io_global, ONLY: stdout
@ -285,7 +285,7 @@
!
CALL set_eitot( eitot )
IF( .NOT. reduce_io ) THEN
IF( tksw ) THEN
!
ALLOCATE( ctot( SIZE( c0, 1 ), nupdwn_tot(1) * nspin ) )
!
@ -302,7 +302,7 @@
DEALLOCATE( eitot )
IF( .NOT. reduce_io ) DEALLOCATE( ctot )
IF( tksw ) DEALLOCATE( ctot )
RETURN
END SUBROUTINE writefile_fpmd

3
CPV/smcp.f90
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@ -14,8 +14,7 @@ SUBROUTINE smdmain( tau, fion_out, etot_out, nat_out )
! ... main subroutine for SMD by Yosuke Kanai
!
USE kinds, ONLY : DP
USE control_flags, ONLY : iprint, isave, thdyn, tpre, &
iprsta, tfor, tvlocw, &
USE control_flags, ONLY : iprint, isave, thdyn, tpre, iprsta,tfor,&
taurdr, tprnfor, tsdc, ndr, ndw, nbeg, &
nomore, tsde, tortho, tnosee, tnosep, &
trane, tranp, tsdp, tcp, tcap, ampre, &