subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex) ! Compute the HF individual energy in the unrestricted formalism 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 double precision,allocatable :: Fx(:,:) double precision,external :: trace_matrix ! Output variables double precision,intent(out) :: Ex ! Compute HF exchange matrix allocate(Fx(nBas,nBas)) call unrestricted_fock_exchange_potential(nBas,Pw,ERI,Fx) Ex = trace_matrix(nBas,matmul(P ,Fx)) & - 0.5d0*trace_matrix(nBas,matmul(Pw,Fx)) end subroutine unrestricted_fock_exchange_individual_energy