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quantum-espresso
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Fixed multiple bugs in UPF output introduced with the last changes 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1608 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-02-01 14:05:46 +00:00
parent 601ee35891
commit 977d76df57
1 changed files with 10 additions and 4 deletions
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14
atomic/ld1_writeout.f90
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@ -170,7 +170,7 @@ subroutine copy_ncpp_so ()
real(kind=dp), external :: int_0_inf_dr
real(kind=dp) :: aux(ndm)
!
if ( lloc > -1) then
if ( lloc == 0) then
do ir=1,mesh
vpsloc(ir)=vnlo(ir,lloc,1)
enddo
@ -189,7 +189,7 @@ subroutine copy_ncpp_so ()
if (llts(n) == l .and. abs(jjts(n)-l+0.5_dp) < 1e-3_dp) nch=n
enddo
if (l==0) nch=1
if (nch == 0) call errore('convert','jj not found',1)
if (nch == 0) call errore('copy_ncpp_so','jj not found',1)
do ir=1,mesh
betas(ir,nbeta) = (vnlo(ir,l,1)-vpsloc(ir)) * phis(ir,nch)
enddo
@ -262,9 +262,15 @@ subroutine copy_ncpp ()
nbeta=0
do l=0,lmax
if (l /= lloc) then
nch=0
do n=1,nwfts
if (llts(n) == l) nch=n
enddo
if (nch == 0) call errore('copy_ncpp','l not found',1)
!
nbeta=nbeta+1
do ir=1,mesh
betas(ir,nbeta) = (vnl(ir,l)-vpsloc(ir)) * phis(ir, l+1)
betas(ir,nbeta) = (vnl(ir,l)-vpsloc(ir)) * phis(ir, nch)
enddo
lls(nbeta)=l
ikk(nbeta)=mesh
@ -277,7 +283,7 @@ subroutine copy_ncpp ()
enddo
203 continue
do ir = 1, mesh
aux (ir) = phis(ir, l+1) * betas (ir, nbeta)
aux (ir) = phis(ir, nch) * betas (ir, nbeta)
enddo
bmat(nbeta,nbeta)=1.0_dp/int_0_inf_dr(aux,r,r2,dx,mesh,2*(l+1))
endif