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Fixed possible divide-by-zero error in the derivative of the 

spin-polarized xc potential (value of dz in dmxc_spin)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3639 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-01-04 13:35:11 +00:00
parent 794a9b8425
commit 25b7afb408
1 changed files with 2 additions and 1 deletions
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Modules/functionals.f90
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@ -1186,7 +1186,8 @@ end subroutine gcc_spin
dmuxc_ud = dmuxc_uu
dmuxc_dd = (vxdwp + vcdwp - vxdwm - vcdwm) / (2.d0 * dr)
dmuxc_du = dmuxc_dd
dz = min (1.d-6, 1.d-4 * abs (zeta) )
! dz = min (1.d-6, 1.d-4 * abs (zeta) )
dz = 1.d-6
call xc_spin (rho, zeta - dz, ex, ec, vxupm, vxdwm, vcupm, vcdwm)
call xc_spin (rho, zeta + dz, ex, ec, vxupp, vxdwp, vcupp, vcdwp)
dmuxc_uu = dmuxc_uu + (vxupp + vcupp - vxupm - vcupm) * &