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better estimate of the range of beta functions 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4672 c92efa57-630b-4861-b058-cf58834340f0
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degironc 2008-02-02 09:26:37 +00:00
parent 1b67fc9534
commit 71bdb977ac
1 changed files with 2 additions and 2 deletions
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4
atomic/partial_wave_expansion.f90
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@ -22,7 +22,7 @@ subroutine partial_wave_expansion
use ld1_parameters, only : nwfsx
use ld1inc, only : grid, nld, nbeta, nspin, rel, ikk, file_pawexp, &
betas, ddd, qq, lls, jjs, pseudotype, vpstot, vnl, &
rlderiv, npte, emaxld, eminld, deld, phis, rcutus
rlderiv, npte, emaxld, eminld, deld, phis, rcutus, rcloc
implicit none
integer :: &
@ -165,7 +165,7 @@ subroutine partial_wave_expansion
do jb=1,nbeta
if (lls(jb).eq.lam.and.jjs(jb).eq.jam) then
ikb = 0
do while (grid%r(ikb+1) < rcutus(jb) )
do while (grid%r(ikb+1) < max(rcutus(jb),rcloc) )
ikb=ikb+1
end do
if (mod(ikb,2) == 0) ikb=ikb+1