From 71bdb977acec680a15238a59d6dd7191ed219173 Mon Sep 17 00:00:00 2001 From: degironc Date: Sat, 2 Feb 2008 09:26:37 +0000 Subject: [PATCH] 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 --- atomic/partial_wave_expansion.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/atomic/partial_wave_expansion.f90 b/atomic/partial_wave_expansion.f90 index 730b94e83..0efee0bf5 100644 --- a/atomic/partial_wave_expansion.f90 +++ b/atomic/partial_wave_expansion.f90 @@ -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