subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex) use xc_f90_lib_m ! Compute Slater's LDA exchange energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iG double precision :: alpha,r,alphaw,a2,b2,c2,a1,b1,c1 ! Output variables double precision :: Ex ! Cxw2 parameters for He N->N+1 ! a2 = 0.135068d0 ! b2 = -0.00774769d0 ! c2 = -0.0278205d0 ! Cxw1 parameters for He N->N-1 ! a1 = 0.420243d0 ! b1 = 0.0700561d0 ! c1 = -0.288301d0 ! Cx coefficient for Slater LDA exchange alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0) ! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2)) ! Compute LDA exchange energy Ex = 0d0 do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then Ex = Ex + weight(iG)*alpha*r**(4d0/3d0) endif enddo end subroutine US51_lda_exchange_energy