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Fixed a couple of ambiguities: 

flib/rranf.f90: variable irand was not initialized.
PW/v_of_rho.f90: at line 146  CALL xc( arhox, ex, ec, vx, vc )  =>  CALL xc( arhox, ex, ec, vx(1), vc(1) )
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@950 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-06-11 07:48:24 +00:00
parent c821ed5236
commit 0e02ba9e28
2 changed files with 4 additions and 3 deletions
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2
PW/v_of_rho.f90
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@ -143,7 +143,7 @@ subroutine v_xc (rho, rho_core, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
rhox = rho (ir, nspin) + rho_core (ir)
arhox = abs (rhox)
if (arhox.gt.1.d-30) then
call xc (arhox, ex, ec, vx, vc)
CALL xc( arhox, ex, ec, vx(1), vc(1) )
v(ir,nspin) = e2 * (vx(1) + vc(1) )
etxc = etxc + e2 * (ex + ec) * rhox
vtxc = vtxc + v(ir,nspin) * rho(ir,nspin)

5
flib/rranf.f90
View File

@ -90,9 +90,10 @@ function rndm ()
data first / .true. /
save first, shuffle, i
!
if (first) irand = -1 ! starting seed, must be not be 0
!
if (first.or.irand.lt.0) then
irand = - irand
if (first) irand=1 ! starting seed, must be not be 0
do i = 32 + 8, 1, - 1
shuffle (min (i, 32) ) = rndx (irand)
enddo
@ -104,7 +105,7 @@ function rndm ()
i = 32 * rndm + 1
return
end function rndm
function rndx (irand)