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Double allocation of the same variables, plus minor fix to deallocate all 

variables at the end


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6450 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-02-25 19:55:10 +00:00
parent 2c9dc38b4c
commit fe31b82070
2 changed files with 5 additions and 13 deletions
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14
atomic/export_upf.f90
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@ -11,7 +11,7 @@ SUBROUTINE export_upf(iunps)
!
use constants, only : fpi
use kinds, only : dp
use radial_grids, only : radial_grid_COPY, allocate_radial_grid, nullify_radial_grid, &
use radial_grids, only : radial_grid_COPY, nullify_radial_grid, &
deallocate_radial_grid
use ld1inc, only : author, nlcc, zval, lpaw, write_coulomb, &
lgipaw_reconstruction, etots, rel, ecutwfc, ecutrho, &
@ -131,14 +131,8 @@ SUBROUTINE export_upf(iunps)
upf%rcut_chi(1:upf%nwfc) = rcutts(1:upf%nwfc)
upf%rcutus_chi(1:upf%nwfc) = rcutusts(1:upf%nwfc)
!
! ! total ang.mom J for spin-orbit
! if(rel == 2) then
! allocate(upf%jjj(nbeta))
! upf%jjj(1:nbeta) = jjs(1:nbeta)
! endif
!
!
! projectors indexes and parameters
!
allocate(upf%kbeta(nbeta), upf%els_beta(nbeta),&
upf%rcut(nbeta), upf%rcutus(nbeta))
do nb=1,nbeta
@ -255,9 +249,7 @@ SUBROUTINE export_upf(iunps)
END SUBROUTINE export_upf_wfc
SUBROUTINE export_upf_so
ALLOCATE( upf%nn(upf%nwfc), &
upf%jchi(upf%nwfc))
ALLOCATE( upf%lll(upf%nbeta), upf%jjj(upf%nbeta))
ALLOCATE( upf%nn(upf%nwfc), upf%jchi(upf%nwfc), upf%jjj(upf%nbeta) )
upf%els(1:upf%nwfc) = elts(1:upf%nwfc)
upf%nn(1:upf%nwfc) = nnts(1:upf%nwfc)

4
atomic/ld1_writeout.f90
View File

@ -35,7 +35,7 @@ subroutine ld1_writeout
logical :: oldformat
character (len=20) :: dft_name
if (file_pseudopw == ' ') return
if (file_pseudopw == ' ') go to 10
if (nconf > 1) &
call errore('ld1_writeout','more than one test configuration',1)
@ -99,7 +99,7 @@ subroutine ld1_writeout
close(iunps)
endif
!
call deallocate_radial_grid( grid )
10 call deallocate_radial_grid( grid )
!
return
end subroutine ld1_writeout