subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Compute Gill's GGA exchange poential 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 :: beta double precision :: r,g,vAO,gAO ! Output variables double precision,intent(out) :: Fx(nBas,nBas) ! Coefficients for G96 GGA exchange functional beta = +1d0/137d0 ! 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)) g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 if(r > threshold) then vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) Fx(mu,nu) = Fx(mu,nu) & + vAO*(4d0/3d0*r**(1d0/3d0)*(CxLSDA - beta*g**(3d0/4d0)/r**2) & + 2d0*beta*g**(3d0/4d0)/r**(5d0/3d0)) 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*3d0/4d0*beta*g**(-1d0/4d0)/r**(2d0/3d0) endif enddo enddo enddo end subroutine UG96_gga_exchange_potential