From e440d9196e8df8355f025fe63e181573cb62db91 Mon Sep 17 00:00:00 2001 From: dalcorso Date: Wed, 23 Jun 2010 13:28:37 +0000 Subject: [PATCH] Fixed a bug introduced in a recent cleanup. (Thanks to E. Kucukbenli for reporting it). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6857 c92efa57-630b-4861-b058-cf58834340f0 --- atomic/ascheq.f90 | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/atomic/ascheq.f90 b/atomic/ascheq.f90 index 561314082..dc6554bd2 100644 --- a/atomic/ascheq.f90 +++ b/atomic/ascheq.f90 @@ -22,8 +22,8 @@ subroutine ascheq(nn,lam,e,mesh,grid,vpot,ze2,thresh0,y,nstop) integer:: nn,nstop,maxter,iter,l1,i,ik,ncross,n, & nstart,ns,n2,nst2,ndcr real(DP) :: ze2,ddx12,eup,elw,b0e,ymx,rap,rstart,di,expn, & - c1,c2,c3,c4,fe,a0,a1,a2,sum0,f2,sum,sqlhf,f0,f1,dfe,de,eps,& - yln,xp,sum1 + c1,c2,fe,a0,a1,a2,sum0,f2,sum,sqlhf,f0,f1,dfe,de,eps, & + yln,xp,sum1,xl1,x4l6 real(DP):: vpot(mesh), y(mesh) real(DP),allocatable:: c(:), el(:), f(:) real(DP):: b(0:3),e,thresh0, thresh @@ -89,6 +89,11 @@ subroutine ascheq(nn,lam,e,mesh,grid,vpot,ze2,thresh0,y,nstop) ! determination of the wave-function in the first two points by ! series developement ! + xl1=lam+1.0_DP + x4l6=4.0_dp*lam+6.0_dp + b0e=b(0)-e + c1=0.5_dp*ze2/xl1 + c2=(c1*ze2+b0e)/x4l6 call start_scheq( lam, e, b, grid, ze2, y ) ! ! start outward integration and count number of crossings