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Uninitialized variables related to 1/r pseudopotentials 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5363 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-02-01 14:27:53 +00:00
parent 221ce10bf1
commit 3b55e4d268
3 changed files with 6 additions and 5 deletions
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1
atomic/export_upf.f90
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@ -63,6 +63,7 @@ SUBROUTINE export_upf(iunps)
if(write_coulomb) upf%typ='1/r' if(write_coulomb) upf%typ='1/r'
upf%tpawp = lpaw upf%tpawp = lpaw
upf%tcoulombp = write_coulomb
upf%has_gipaw = lgipaw_reconstruction upf%has_gipaw = lgipaw_reconstruction
upf%etotps = etots upf%etotps = etots
upf%has_so = (rel == 2) upf%has_so = (rel == 2)

7
atomic/import_upf.f90
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@ -6,7 +6,7 @@
! or http://www.gnu.org/copyleft/gpl.txt . ! or http://www.gnu.org/copyleft/gpl.txt .
! !
!--------------------------------------------------------------------- !---------------------------------------------------------------------
subroutine import_upf subroutine import_upf ( )
!--------------------------------------------------------------------- !---------------------------------------------------------------------
! !
! read "is"-th pseudopotential in the Unified Pseudopotential Format ! read "is"-th pseudopotential in the Unified Pseudopotential Format
@ -17,8 +17,8 @@ subroutine import_upf
! !
use constants, only : fpi use constants, only : fpi
use kinds, only : dp use kinds, only : dp
use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, nullify_radial_grid, & use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, &
deallocate_radial_grid nullify_radial_grid, deallocate_radial_grid
use ld1inc, only : file_pseudo, zval, nlcc, pseudotype, etots, lmax, lsave_wfc,& use ld1inc, only : file_pseudo, zval, nlcc, pseudotype, etots, lmax, lsave_wfc,&
zed, nbeta, betas, lls, jjs, ikk, els, rcut, rcutus, & zed, nbeta, betas, lls, jjs, ikk, els, rcut, rcutus, &
lloc, vpsloc, grid, nwfs, bmat, qq, qvan, qvanl, rhoc, & lloc, vpsloc, grid, nwfs, bmat, qq, qvan, qvanl, rhoc, &
@ -48,7 +48,6 @@ subroutine import_upf
open(unit=iunps,file=file_pseudo,status='old',form='formatted', & open(unit=iunps,file=file_pseudo,status='old',form='formatted', &
err=100, iostat=ios) err=100, iostat=ios)
100 call errore('import_upf','open error on file '//file_pseudo,ios) 100 call errore('import_upf','open error on file '//file_pseudo,ios)
call read_upf(upf, rgrid, ierr, unit=iunps) call read_upf(upf, rgrid, ierr, unit=iunps)
! !
if (ierr .ne. 0) & if (ierr .ne. 0) &

3
atomic/ld1_readin.f90
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@ -200,6 +200,7 @@ subroutine ld1_readin
author='anonymous' author='anonymous'
vdw = .false. vdw = .false.
write_coulomb = .false.
lsave_wfc = .false. lsave_wfc = .false.
lgipaw_reconstruction = .false. lgipaw_reconstruction = .false.
relpert = .false. relpert = .false.
@ -566,7 +567,7 @@ subroutine ld1_readin
! !
! UPF format ! UPF format
! !
call import_upf call import_upf ( )
call check_mesh(grid) call check_mesh(grid)
! !
else if ( matches('.rrkj3', file_pseudo) .or. & else if ( matches('.rrkj3', file_pseudo) .or. &