mirror of
https://github.com/pfloos/quack
synced 2024-06-18 03:05:31 +02:00
35 lines
674 B
Fortran
35 lines
674 B
Fortran
subroutine fock_exchange_potential(nBas,P,ERI,Fx)
|
|
|
|
! Compute the Fock exchange potential
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: P(nBas,nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: mu,nu,la,si
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Fx(nBas,nBas)
|
|
|
|
! Compute HF exchange matrix
|
|
|
|
Fx(:,:) = 0d0
|
|
do si=1,nBas
|
|
do la=1,nBas
|
|
do nu=1,nBas
|
|
do mu=1,nBas
|
|
Fx(mu,nu) = Fx(mu,nu) - P(la,si)*ERI(mu,la,si,nu)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine fock_exchange_potential
|