|
Lines 96-111
Link Here
|
| 96 |
real(dp) :: elocal,vlocal,rho,pot,potion,facpotion,sfactor |
96 |
real(dp) :: elocal,vlocal,rho,pot,potion,facpotion,sfactor |
| 97 |
integer :: npts,i_all,order,offset,i_stat,ispden |
97 |
integer :: npts,i_all,order,offset,i_stat,ispden |
| 98 |
integer :: i1,i2,i3,j1,j2,j3,jp2,jpp2,jppp2 |
98 |
integer :: i1,i2,i3,j1,j2,j3,jp2,jpp2,jppp2 |
| 99 |
integer :: ndvxc,nvxcdgr,ngr2 |
99 |
integer :: ndvxc,nvxcdgr,ngr2,nd2vxc |
| 100 |
|
100 |
|
| 101 |
!interface with drivexc |
101 |
!interface with drivexc |
| 102 |
interface |
102 |
interface |
| 103 |
subroutine drivexc(exc,ixc,npts,nspden,order,rho_updn,vxc,ndvxc,ngr2,nvxcdgr,& |
103 |
subroutine drivexc(exc,ixc,npts,nspden,order,rho_updn,vxc,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 104 |
dvxc,d2vxc,grho2_updn,vxcgr,exexch) !Optional arguments |
104 |
dvxc,d2vxc,grho2_updn,vxcgr,exexch,lrho_updn,vxclrho,tau_updn,vxctau)!Optional arguments |
| 105 |
implicit none |
105 |
implicit none |
| 106 |
!Arguments ------------------------------------ |
106 |
!Arguments ------------------------------------ |
| 107 |
!scalars |
107 |
!scalars |
| 108 |
integer,intent(in) :: ixc,ndvxc,ngr2,npts,nspden,nvxcdgr,order |
108 |
integer,intent(in) :: ixc,ndvxc,ngr2,nd2vxc,npts,nspden,nvxcdgr,order |
| 109 |
integer,intent(in),optional :: exexch |
109 |
integer,intent(in),optional :: exexch |
| 110 |
!arrays |
110 |
!arrays |
| 111 |
real(kind=8),intent(in) :: rho_updn(npts,nspden) |
111 |
real(kind=8),intent(in) :: rho_updn(npts,nspden) |
|
Lines 113-118
Link Here
|
| 113 |
real(kind=8),intent(out) :: exc(npts),vxc(npts,nspden) |
113 |
real(kind=8),intent(out) :: exc(npts),vxc(npts,nspden) |
| 114 |
real(kind=8),intent(out),optional :: d2vxc(npts),dvxc(npts,ndvxc) |
114 |
real(kind=8),intent(out),optional :: d2vxc(npts),dvxc(npts,ndvxc) |
| 115 |
real(kind=8),intent(out),optional :: vxcgr(npts,nvxcdgr) |
115 |
real(kind=8),intent(out),optional :: vxcgr(npts,nvxcdgr) |
|
|
116 |
real(kind=8),intent(in),optional :: lrho_updn(npts,nspden), tau_updn(npts,nspden) |
| 117 |
real(kind=8),intent(out),optional :: vxclrho(npts,nspden),vxctau(npts,nspden) |
| 116 |
end subroutine drivexc |
118 |
end subroutine drivexc |
| 117 |
end interface |
119 |
end interface |
| 118 |
|
120 |
|
|
Lines 153-159
Link Here
|
| 153 |
! end do |
155 |
! end do |
| 154 |
|
156 |
|
| 155 |
!Allocations of the exchange-correlation terms, depending on the ixc value |
157 |
!Allocations of the exchange-correlation terms, depending on the ixc value |
| 156 |
call size_dvxc(ixc,ndvxc,ngr2,nspden,nvxcdgr,order) |
158 |
nd2vxc=1 |
|
|
159 |
call size_dvxc(ixc,ndvxc,ngr2,nd2vxc,nspden,nvxcdgr,order) |
| 157 |
|
160 |
|
| 158 |
if (ixc >= 11 .and. ixc <= 16) then |
161 |
if (ixc >= 11 .and. ixc <= 16) then |
| 159 |
!computation of the gradient |
162 |
!computation of the gradient |
|
Lines 204-229
Link Here
|
| 204 |
if (ixc >= 11 .and. ixc <= 16) then |
207 |
if (ixc >= 11 .and. ixc <= 16) then |
| 205 |
if (order**2 <= 1 .or. ixc == 16) then |
208 |
if (order**2 <= 1 .or. ixc == 16) then |
| 206 |
if (ixc /= 13) then |
209 |
if (ixc /= 13) then |
| 207 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
210 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 208 |
&grho2_updn=gradient,vxcgr=dvxcdgr) |
211 |
&grho2_updn=gradient,vxcgr=dvxcdgr) |
| 209 |
else |
212 |
else |
| 210 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
213 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 211 |
&grho2_updn=gradient) |
214 |
&grho2_updn=gradient) |
| 212 |
end if |
215 |
end if |
| 213 |
else if (order /= 3) then |
216 |
else if (order /= 3) then |
| 214 |
if (ixc /= 13) then |
217 |
if (ixc /= 13) then |
| 215 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
218 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 216 |
&dvxc=dvxci,grho2_updn=gradient,vxcgr=dvxcdgr) |
219 |
&dvxc=dvxci,grho2_updn=gradient,vxcgr=dvxcdgr) |
| 217 |
else |
220 |
else |
| 218 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
221 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 219 |
&dvxc=dvxci,grho2_updn=gradient) |
222 |
&dvxc=dvxci,grho2_updn=gradient) |
| 220 |
end if |
223 |
end if |
| 221 |
else if (order == 3) then |
224 |
else if (order == 3) then |
| 222 |
if (ixc /= 13) then |
225 |
if (ixc /= 13) then |
| 223 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
226 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 224 |
&dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient,vxcgr=dvxcdgr) |
227 |
&dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient,vxcgr=dvxcdgr) |
| 225 |
else |
228 |
else |
| 226 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
229 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 227 |
&dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient) |
230 |
&dvxc=dvxci,d2vxc=d2vxci,grho2_updn=gradient) |
| 228 |
end if |
231 |
end if |
| 229 |
end if |
232 |
end if |
|
Lines 259-270
Link Here
|
| 259 |
!cases without gradient |
262 |
!cases without gradient |
| 260 |
else |
263 |
else |
| 261 |
if (order**2 <=1 .or. ixc >= 31 .and. ixc<=34) then |
264 |
if (order**2 <=1 .or. ixc >= 31 .and. ixc<=34) then |
| 262 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr) |
265 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr) |
| 263 |
else if (order==3 .and. (ixc==3 .or. ixc>=7 .and. ixc<=10)) then |
266 |
else if (order==3 .and. (ixc==3 .or. ixc>=7 .and. ixc<=10)) then |
| 264 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
267 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 265 |
&dvxc=dvxci,d2vxc=d2vxci) |
268 |
&dvxc=dvxci,d2vxc=d2vxci) |
| 266 |
else |
269 |
else |
| 267 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nvxcdgr,& |
270 |
call drivexc(exci,ixc,npts,nspden,order,rhopot(1,1,offset,1),vxci,ndvxc,ngr2,nd2vxc,nvxcdgr,& |
| 268 |
&dvxc=dvxci) |
271 |
&dvxc=dvxci) |
| 269 |
end if |
272 |
end if |
| 270 |
end if |
273 |
end if |
