subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,Ex) ! Compute the unrestricted version of the curvature-corrected exchange functional 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) double precision,intent(in) :: rho(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered double precision,intent(in) :: kappa ! Local variables integer :: iG double precision :: r,rI double precision :: e_p,dedr double precision :: Exrr,ExrI,ExrrI double precision :: a1,b1,c1,w1 double precision :: a2,b2,c2,w2 double precision :: Fx1,Fx2,Cx ! Output variables double precision,intent(out) :: Ex ! External variable double precision,external :: electron_number ! Parameters for N -> N-1 a1 = aCC(1,1) b1 = aCC(2,1) c1 = aCC(3,1) ! Parameters for N -> N+1 a2 = aCC(1,2) b2 = aCC(2,2) c2 = aCC(3,2) if(doNcentered) then w1 = wEns(2) Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2) w2 = wEns(3) Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) else w1 = wEns(2) Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) w2 = wEns(3) Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) endif select case (Cx_choice) case(1) Cx = CxLSDA*Fx1 case(2) Cx = CxLSDA*Fx2 case(3) Cx = CxLSDA*Fx2*Fx1 case default Cx = CxLSDA end select ! Compute LDA exchange matrix in the AO basis Ex = 0d0 Exrr = 0d0 ExrI = 0d0 ExrrI = 0d0 do iG=1,nGrid r = max(0d0,rhow(iG)) rI = max(0d0,rho(iG)) if(r > threshold) then e_p = Cx*r**(1d0/3d0) dedr = 1d0/3d0*Cx*r**(-2d0/3d0) Exrr = Exrr - weight(iG)*dedr*r*r if(rI > threshold) then ExrI = ExrI + weight(iG)*e_p*rI ExrrI = ExrrI + weight(iG)*dedr*r*rI endif endif enddo ! De-scaling for N-centered ensemble if(doNcentered) then Exrr = kappa*Exrr ExrI = kappa*ExrI endif Ex = Exrr + ExrI + ExrrI end subroutine UCC_lda_exchange_individual_energy