subroutine RB88_gga_exchange_individual_energy(nGrid,weight,rhow,drhow,rho,drho,Ex) ! Compute restricted Becke's GGA indivudal energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: drhow(ncart,nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) ! Local variables integer :: iG double precision :: beta double precision :: r,rI,g,x double precision :: ex_p,dexdr_p ! Output variables double precision,intent(out) :: Ex ! Coefficients for B88 GGA exchange functional beta = 0.0042d0 ! Compute GGA exchange matrix in the AO basis Ex = 0d0 do iG=1,nGrid r = max(0d0,0.5d0*rhow(iG)) rI = max(0d0,0.5d0*rho(iG)) if(r > threshold .or. rI > threshold) then g = 0.25d0*(drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2) x = sqrt(g)/r**(4d0/3d0) dexdr_p = 4d0/3d0*r**(1d0/3d0)*(CxLDA - beta*g**(3d0/4d0)/r**2) & + 2d0*beta*g**(3d0/4d0)/r**(5d0/3d0) & - 2d0*3d0/4d0*beta*g**(-1d0/4d0)/r**(2d0/3d0) ex_p = CxLDA*r**(4d0/3d0) & - weight(iG)*beta*x**2*r**(4d0/3d0)/(1d0 + 6d0*beta*x*asinh(x)) Ex = Ex + weight(iG)*(ex_p*rI + dexdr_p*r*rI - dexdr_p*r*r) end if end do end subroutine RB88_gga_exchange_individual_energy