subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Compute Becke's GGA exchange potential implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: dAO(3,nBas,nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(3,nGrid) ! Local variables integer :: mu,nu,iG double precision :: b double precision :: vAO,gAO double precision :: r,g,x,dxdr,dxdg,f ! Output variables double precision,intent(out) :: Fx(nBas,nBas) ! Coefficients for B88 GGA exchange functional b = 0.0042d0 ! Compute GGA exchange matrix in the AO basis Fx(:,:) = 0d0 do mu=1,nBas do nu=1,nBas do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 x = sqrt(g)/r**(4d0/3d0) dxdr = - 4d0*sqrt(g)/(3d0*r**(7d0/3d0))/x dxdg = + 1d0/(2d0*sqrt(g)*r**(4d0/3d0))/x f = b*x**2/(1d0 + 6d0*b*x*asinh(x)) Fx(mu,nu) = Fx(mu,nu) + vAO*( & 4d0/3d0*r**(1d0/3d0)*(CxLSDA - f) & - 2d0*r**(4d0/3d0)*dxdr*f & + r**(4d0/3d0)*dxdr*(6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) ) gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) & + drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & + drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG)) gAO = weight(iG)*gAO Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*r**(4d0/3d0)*dxdg*( & - 2d0*f + (6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) ) end if end do end do end do end subroutine UB88_gga_exchange_potential