subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute LYP correlation 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(ncart,nBas,nGrid) double precision,intent(in) :: rho(nGrid,nspin) double precision,intent(in) :: drho(ncart,nGrid,nspin) ! Local variables integer :: mu,nu,iG double precision :: vAO,gaAO,gbAO double precision :: ra,rb,r double precision :: ga,gab,gb,g double precision :: dfdra,dfdrb double precision :: dfdga,dfdgab,dfdgb double precision :: dodra,dodrb,dddra,dddrb double precision :: a,b,c,d double precision :: Cf,omega,delta ! Output variables double precision,intent(out) :: Fc(nBas,nBas,nspin) ! Prameter of the functional ! Compute matrix elements in the AO basis call UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) do mu=1,nBas do nu=1,nBas do iG=1,nGrid ra = max(0d0,rho(iG,1)) rb = max(0d0,rho(iG,2)) r = ra + rb if(r > threshold) then ga = drho(1,iG,1)*drho(1,iG,1) + drho(2,iG,1)*drho(2,iG,1) + drho(3,iG,1)*drho(3,iG,1) gb = drho(1,iG,2)*drho(1,iG,2) + drho(2,iG,2)*drho(2,iG,2) + drho(3,iG,2)*drho(3,iG,2) gab = drho(1,iG,1)*drho(1,iG,2) + drho(2,iG,1)*drho(2,iG,2) + drho(3,iG,1)*drho(3,iG,2) g = ga + 2d0*gab + gb vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) dfdra = 0d0 dfdrb = 0d0 Fc(mu,nu,1) = Fc(mu,nu,1) + vAO*dfdra Fc(mu,nu,2) = Fc(mu,nu,2) + vAO*dfdrb gaAO = drho(1,iG,1)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) & + drho(2,iG,1)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & + drho(3,iG,1)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG)) gaAO = weight(iG)*gaAO gbAO = drho(1,iG,2)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) & + drho(2,iG,2)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & + drho(3,iG,2)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG)) gbAO = weight(iG)*gbAO dfdga = 0d0 dfdgab = 0d0 dfdgb = 0d0 Fc(mu,nu,1) = Fc(mu,nu,1) + 2d0*gaAO*dfdga + gbAO*dfdgab Fc(mu,nu,2) = Fc(mu,nu,2) + 2d0*gbAO*dfdgb + gaAO*dfdgab end if end do end do end do end subroutine UPBE_gga_correlation_potential