subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,kappa,ExDD) ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nCC double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered double precision,intent(in) :: kappa(nEns) ! Local variables integer :: iEns,jEns integer :: iG double precision :: r double precision,allocatable :: dExdw(:) double precision,external :: Kronecker_delta double precision :: a1,b1,c1,w1 double precision :: a2,b2,c2,w2 double precision :: dCxdw1,dCxdw2 ! Output variables double precision,intent(out) :: ExDD(nEns) ! External variable double precision,external :: electron_number ! Memory allocation allocate(dExdw(nEns)) ! Parameters for first state a1 = aCC(1,1) b1 = aCC(2,1) c1 = aCC(3,1) ! Parameters for second state a2 = aCC(1,2) b2 = aCC(2,2) c2 = aCC(3,2) w1 = wEns(2) w2 = wEns(3) ! Defining enhancements factor for weight-dependent functionals if (doNcentered) then select case (Cx_choice) case(1) dCxdw1 = 2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1 dCxdw2 = 0.d0 case(2) dCxdw1 = 0.d0 dCxdw2 = 2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2 case(3) dCxdw1 = (2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1) & * (1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)) dCxdw2 = (1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1.d0) + c1*(w1 - 1.d0)**2)) & * (2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2) case default dCxdw1 = 0d0 dCxdw2 = 0d0 end select else select case (Cx_choice) case(1) dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) dCxdw2 = 0.d0 case(2) dCxdw1 = 0.d0 dCxdw2 =(0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0))) case(3) dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) & * (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)) dCxdw2 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) & * (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0))) case default dCxdw1 = 0d0 dCxdw2 = 0d0 end select end if dCxdw1 = CxLSDA*dCxdw1 dCxdw2 = CxLSDA*dCxdw2 dExdw(:) = 0d0 do iG=1,nGrid r = max(0d0,rhow(iG)) if(r > threshold) then dExdw(1) = 0d0 dExdw(2) = dExdw(2) + weight(iG)*dCxdw1*r**(4d0/3d0) dExdw(3) = dExdw(3) + weight(iG)*dCxdw2*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 if(doNcentered) ExDD(:) = kappa(:)*ExDD(:) end subroutine UCC_lda_exchange_derivative_discontinuity