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q_with_l=.true. type of pseudopotentials are also treated. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9213 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kucukben 2012-07-23 07:50:09 +00:00
parent be3290502c
commit ce7296448b
1 changed files with 14 additions and 10 deletions
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24
CPV/src/pseudopot_sub.f90
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@ -1417,16 +1417,20 @@
do l = lmin, lmax
do ir = 1, upf(is)%kkbeta
if ( rgrid(is)%r(ir) >= upf(is)%rinner(l) ) then
qrl(ir,ijv,l)=upf(is)%qfunc(ir,ijv)
else
qrl(ir,ijv,l)=upf(is)%qfcoef(1,l,iv,jv)
do i = 2, upf(is)%nqf
qrl(ir,ijv,l)=qrl(ir,ijv,l) + &
upf(is)%qfcoef(i,l,iv,jv)*rgrid(is)%r(ir)**(2*i-2)
end do
qrl(ir,ijv,l) = qrl(ir,ijv,l) * rgrid(is)%r(ir)**(l+1)
end if
IF( upf(is)%q_with_l ) THEN
qrl(ir,ijv,l)=upf(is)%qfuncl(ir,ijv,l)
ELSE
if ( rgrid(is)%r(ir) >= upf(is)%rinner(l) ) then
qrl(ir,ijv,l)=upf(is)%qfunc(ir,ijv)
else
qrl(ir,ijv,l)=upf(is)%qfcoef(1,l,iv,jv)
do i = 2, upf(is)%nqf
qrl(ir,ijv,l)=qrl(ir,ijv,l) + &
upf(is)%qfcoef(i,l,iv,jv)*rgrid(is)%r(ir)**(2*i-2)
end do
qrl(ir,ijv,l) = qrl(ir,ijv,l) * rgrid(is)%r(ir)**(l+1)
end if
ENDIF
end do
end do
end do