subroutine CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,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,nspin) double precision,intent(in) :: rho(nGrid,nspin,nEns) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered ! Local variables integer :: iG,iEns,ispin double precision :: r,rI double precision :: e,dedr double precision :: a1,b1,c1,d1,w1 double precision :: a2,b2,c2,d2,w2 double precision :: Fx1,Fx2,Cx ! Output variables double precision,intent(out) :: LZx(nspin) double precision,intent(out) :: Ex(nspin,nEns) ! Defining enhancements factor for weight-dependent functionals if(doNcentered) then ! Parameters for first state a1 = aCC(1,1) b1 = aCC(2,1) c1 = aCC(3,1) d1 = aCC(4,1) ! Parameters for second state a2 = aCC(1,2) b2 = aCC(2,2) c2 = aCC(3,2) d2 = aCC(4,2) w1 = wEns(2) Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4 w2 = wEns(3) Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4 else ! 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) 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 LZx(:) = 0d0 do ispin=1,nspin do iG=1,nGrid r = max(0d0,rhow(iG,ispin)) if(r > threshold) then e = Cx*r**(+1d0/3d0) dedr = 1d0/3d0*Cx*r**(-2d0/3d0) LZx(ispin) = LZx(ispin) - weight(iG)*dedr*r*r do iEns=1,nEns rI = max(0d0,rho(iG,ispin,iEns)) if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI end do endif enddo enddo end subroutine CC_lda_exchange_individual_energy