subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD) ! Compute the restricted version of the GIC exchange individual energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) ! Local variables integer :: iEns,jEns integer :: iG double precision :: r double precision,allocatable :: dExdw(:) double precision,external :: Kronecker_delta double precision :: a,b,c,w double precision :: dCxGICdw ! Output variables double precision,intent(out) :: ExDD(nEns) ! Memory allocation allocate(dExdw(nEns)) ! Compute correlation energy for ground- and doubly-excited states ! Parameters for H2 at equilibrium a = + 0.5751782560799208d0 b = - 0.021108186591137282d0 c = - 0.36718902716347124d0 ! Parameters for stretch H2 ! a = + 0.01922622507087411d0 ! b = - 0.01799647558018601d0 ! c = - 0.022945430666782573d0 ! Parameters for He ! a = 1.9125735895875828d0 ! b = 2.715266992840757d0 ! c = 2.1634223380633086d0 ! Parameters for HNO ! a = 0.0061158387543040335d0 ! b = -0.00005968703047293955d0 ! c = -0.00001692245714408755d0 w = 0.5d0*wEns(2) + wEns(3) dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0))) dCxGICdw = CxLDA*dCxGICdw dExdw(:) = 0d0 do iG=1,nGrid r = max(0d0,rhow(iG)) if(r > threshold) then dExdw(1) = 0d0 dExdw(2) = dExdw(2) + 0.5d0*weight(iG)*dCxGICdw*r**(4d0/3d0) dExdw(3) = dExdw(3) + 1.0d0*weight(iG)*dCxGICdw*r**(4d0/3d0) end if end do ExDD(:) = 0d0 do iEns=1,nEns do jEns=2,nEns ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns) end do end do end subroutine RGIC_lda_exchange_derivative_discontinuity