subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Compute PBE 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 :: mupbe,kappa double precision :: r,g,s2,vAO,gAO ! Output variables double precision,intent(out) :: Fx(nBas,nBas) ! Coefficients for PBE exchange functional mupbe = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0 kappa = 0.804d0 ! 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 g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 s2 = g/r**(8d0/3d0) vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) Fx(mu,nu) = Fx(mu,nu) & + vAO*4d0/3d0*CxLSDA*r**(1d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*s2/kappa)) & - vAO*8d0/3d0*CxLSDA*r**(1d0/3d0)*mupbe*s2/(1d0 + mupbe*s2/kappa)**2 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*CxLSDA*r**(-4d0/3d0)*mupbe/(1d0 + mupbe*s2/kappa)**2 end if end do end do end do end subroutine UPBE_gga_exchange_potential