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diff -urN bigdft-1.2.0.old/src/PSolver/xcenergy.f90 bigdft-1.2.0.new/src/PSolver/xcenergy.f90
--- bigdft-1.2.0.old/src/PSolver/xcenergy.f90 2008-12-09 17:41:42.000000000 +0100
+++ bigdft-1.2.0.new/src/PSolver/xcenergy.f90 2009-11-19 15:19:03.000000000 +0100
@@ -96,16 +96,16 @@
real(dp) :: elocal,vlocal,rho,pot,potion,facpotion,sfactor
integer :: npts,i_all,order,offset,i_stat,ispden
integer :: i1,i2,i3,j1,j2,j3,jp2,jpp2,jppp2
- integer :: ndvxc,nvxcdgr,ngr2
+ integer :: ndvxc,nvxcdgr,ngr2,nd2vxc
!interface with drivexc
interface
- subroutine drivexc(exc,ixc,npts,nspden,order,rho_updn,vxc,ndvxc,ngr2,nvxcdgr,&
- dvxc,d2vxc,grho2_updn,vxcgr,exexch) !Optional arguments
+ subroutine drivexc(exc,ixc,npts,nspden,order,rho_updn,vxc,ndvxc,ngr2,nd2vxc,nvxcdgr,&
+ dvxc,d2vxc,grho2_updn,vxcgr,exexch,lrho_updn,vxclrho,tau_updn,vxctau)!Optional arguments
implicit none
!Arguments ------------------------------------
!scalars
- integer,intent(in) :: ixc,ndvxc,ngr2,npts,nspden,nvxcdgr,order
+ integer,intent(in) :: ixc,ndvxc,ngr2,nd2vxc,npts,nspden,nvxcdgr,order
integer,intent(in),optional :: exexch
!arrays
real(kind=8),intent(in) :: rho_updn(npts,nspden)
@@ -113,6 +113,8 @@
real(kind=8),intent(out) :: exc(npts),vxc(npts,nspden)
real(kind=8),intent(out),optional :: d2vxc(npts),dvxc(npts,ndvxc)
real(kind=8),intent(out),optional :: vxcgr(npts,nvxcdgr)
+ real(kind=8),intent(in),optional :: lrho_updn(npts,nspden), tau_updn(npts,nspden)
+ real(kind=8),intent(out),optional :: vxclrho(npts,nspden),vxctau(npts,nspden)
end subroutine drivexc
end interface
@@ -153,7 +155,8 @@
! end do
!Allocations of the exchange-correlation terms, depending on the ixc value
- call size_dvxc(ixc,ndvxc,ngr2,nspden,nvxcdgr,order)
+ nd2vxc=1
+ call size_dvxc(ixc,ndvxc,ngr2,nd2vxc,nspden,nvxcdgr,order)
if (ixc >= 11 .and. ixc <= 16) then
!computation of the gradient
@@ -204,26 +207,26 @@
if (ixc >= 11 .and. ixc <= 16) then
if (order**2 <= 1 .or. ixc == 16) then
if (ixc /= 13) then
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&grho2_updn=gradient,vxcgr=dvxcdgr)
else
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&grho2_updn=gradient)
end if
else if (order /= 3) then
if (ixc /= 13) then
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&dvxc=dvxci,grho2_updn=gradient,vxcgr=dvxcdgr)
else
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&dvxc=dvxci,grho2_updn=gradient)
end if
else if (order == 3) then
if (ixc /= 13) then
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient,vxcgr=dvxcdgr)
else
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient)
end if
end if
@@ -259,12 +262,12 @@
!cases without gradient
else
if (order**2 <=1 .or. ixc >= 31 .and. ixc<=34) then
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr)
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr)
else if (order==3 .and. (ixc==3 .or. ixc>=7 .and. ixc<=10)) then
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&dvxc=dvxci,d2vxc=d2vxci)
else
- call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,&
+ call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,&
&dvxc=dvxci)
end if
end if
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