mirror of
https://github.com/pfloos/quack
synced 2024-12-24 21:33:45 +01:00
41 lines
902 B
Fortran
41 lines
902 B
Fortran
|
subroutine xc_potential(nBas,c,Fx,Fc,Vxc)
|
||
|
|
|
||
|
|
! Compute the exchange-correlation potential in the MO basis
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
include 'parameters.h'
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: nBas
|
||
|
|
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||
|
|
double precision,intent(in) :: Fx(nBas,nBas,nspin)
|
||
|
|
double precision,intent(in) :: Fc(nBas,nBas,nspin)
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
integer :: mu,nu
|
||
|
|
integer :: p
|
||
|
|
integer :: ispin
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: Vxc(nBas,nspin)
|
||
|
|
|
||
|
|
! Compute Vxc
|
||
|
|
|
||
|
|
Vxc(:,:) = 0d0
|
||
|
|
do p=1,nBas
|
||
|
|
do ispin=1,nspin
|
||
|
|
do mu=1,nBas
|
||
|
|
do nu=1,nBas
|
||
|
|
Vxc(p,ispin) = Vxc(p,ispin) &
|
||
|
|
+ c(mu,p,ispin)*(Fx(mu,nu,ispin) + Fc(mu,nu,ispin))*c(nu,p,ispin)
|
||
|
|
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
end subroutine xc_potential
|