subroutine NOFT_core(nMO,ET,EV,n) implicit none BEGIN_DOC ! Core energy for NOFT END_DOC ! Input variables integer,intent(in) :: nMO double precision,intent(in) :: n(nMO) ! Local variables integer :: i ! Output variables double precision,intent(out) :: ET,EV ! Compute kinetic energy ET = 0d0 do i=1,nMO ET = ET + n(i)*mo_kinetic_integral(i,i) enddo ET = 2d0*ET ! Compute nuclear attraction energy EV = 0d0 do i=1,nMO EV = EV + n(i)*mo_nucl_elec_integral(i,i) enddo EV = 2d0*EV ! Dump energies print*, '*******************************' print*, '*** Core energies ***' print*, '*******************************' print*, '' print*, 'Kinetic energy = ',ET print*, 'Nuclear attraction energy = ',EV print*, '' end subroutine NOFT_core