subroutine ULYP_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 :: a,b,c,d double precision :: Cf,omega,delta ! Output variables double precision,intent(out) :: Fc(nBas,nBas) ! Prameter of the functional a = 0.04918d0 b = 0.132d0 c = 0.2533d0 d = 0.349d0 Cf = 3d0/10d0*(3d0*pi**2)**(2d0/3d0) ! Compute matrix elements in the AO basis Fc(:,:) = 0d0 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)**2 + drho(2,iG,1)**2 + drho(3,iG,1)**2 gb = drho(1,iG,2)**2 + drho(2,iG,2)**2 + drho(3,iG,2)**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 + gab + gb omega = exp(-c*r**(-1d0/3d0))/(1d0 + d*r**(-1d0/3d0))*r**(-11d0/3d0) delta = c*r**(-1d0/3d0) + d*r**(-1d0/3d0)/(1d0 + d*r**(-1d0/3d0)) vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) Fc(mu,nu) = Fc(mu,nu) + vAO 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 Fc(mu,nu) = Fc(mu,nu) + 2d0*gaAO + gbAO end if end do end do end do end subroutine ULYP_gga_correlation_potential