mirror of https://gitlab.com/QEF/q-e.git
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
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@ -63,6 +63,7 @@ SUBROUTINE export_upf(iunps)
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if(write_coulomb) upf%typ='1/r'
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if(write_coulomb) upf%typ='1/r'
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upf%tpawp = lpaw
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upf%tpawp = lpaw
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upf%tcoulombp = write_coulomb
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upf%has_gipaw = lgipaw_reconstruction
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upf%has_gipaw = lgipaw_reconstruction
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upf%etotps = etots
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upf%etotps = etots
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upf%has_so = (rel == 2)
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upf%has_so = (rel == 2)
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@ -6,7 +6,7 @@
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! or http://www.gnu.org/copyleft/gpl.txt .
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!---------------------------------------------------------------------
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!---------------------------------------------------------------------
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subroutine import_upf
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subroutine import_upf ( )
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!---------------------------------------------------------------------
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!---------------------------------------------------------------------
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!
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!
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! read "is"-th pseudopotential in the Unified Pseudopotential Format
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! read "is"-th pseudopotential in the Unified Pseudopotential Format
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@ -17,8 +17,8 @@ subroutine import_upf
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!
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!
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use constants, only : fpi
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use constants, only : fpi
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use kinds, only : dp
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use kinds, only : dp
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use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, nullify_radial_grid, &
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use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, &
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deallocate_radial_grid
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nullify_radial_grid, deallocate_radial_grid
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use ld1inc, only : file_pseudo, zval, nlcc, pseudotype, etots, lmax, lsave_wfc,&
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use ld1inc, only : file_pseudo, zval, nlcc, pseudotype, etots, lmax, lsave_wfc,&
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zed, nbeta, betas, lls, jjs, ikk, els, rcut, rcutus, &
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zed, nbeta, betas, lls, jjs, ikk, els, rcut, rcutus, &
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lloc, vpsloc, grid, nwfs, bmat, qq, qvan, qvanl, rhoc, &
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lloc, vpsloc, grid, nwfs, bmat, qq, qvan, qvanl, rhoc, &
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@ -48,7 +48,6 @@ subroutine import_upf
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open(unit=iunps,file=file_pseudo,status='old',form='formatted', &
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open(unit=iunps,file=file_pseudo,status='old',form='formatted', &
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err=100, iostat=ios)
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err=100, iostat=ios)
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100 call errore('import_upf','open error on file '//file_pseudo,ios)
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100 call errore('import_upf','open error on file '//file_pseudo,ios)
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call read_upf(upf, rgrid, ierr, unit=iunps)
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call read_upf(upf, rgrid, ierr, unit=iunps)
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!
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!
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if (ierr .ne. 0) &
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if (ierr .ne. 0) &
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@ -200,6 +200,7 @@ subroutine ld1_readin
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author='anonymous'
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author='anonymous'
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vdw = .false.
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vdw = .false.
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write_coulomb = .false.
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lsave_wfc = .false.
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lsave_wfc = .false.
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lgipaw_reconstruction = .false.
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lgipaw_reconstruction = .false.
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relpert = .false.
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relpert = .false.
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@ -566,7 +567,7 @@ subroutine ld1_readin
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!
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!
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! UPF format
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! UPF format
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!
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!
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call import_upf
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call import_upf ( )
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call check_mesh(grid)
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call check_mesh(grid)
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!
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!
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else if ( matches('.rrkj3', file_pseudo) .or. &
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else if ( matches('.rrkj3', file_pseudo) .or. &
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