subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex) ! Compute the Fock exchange potential implicit none ! Input variables integer,intent(in) :: nBas double precision,intent(in) :: Pw(nBas,nBas) double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: mu,nu,la,si double precision,allocatable :: Fx(:,:) double precision,external :: trace_matrix ! Output variables double precision,intent(out) :: Ex ! Compute HF exchange matrix allocate(Fx(nBas,nBas)) 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 Ex = -0.25d0*trace_matrix(nBas,matmul(P,Fx)) end subroutine fock_exchange_individual_energy