subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Compute the restricted VWN5 LDA 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) :: rho(nGrid) ! Local variables integer :: mu,nu,iG double precision :: r,rs,x double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p double precision :: dxdrs,dxdx_p,decdx_p double precision :: drsdr,decdr_p double precision :: ec_p ! Output variables double precision :: Fc(nBas,nBas) ! Parameters of the functional a_p = +0.0621814d0/2d0 x0_p = -0.10498d0 b_p = +3.72744d0 c_p = +12.9352d0 ! Initialization Fc(:,:) = 0d0 do mu=1,nBas do nu=1,nBas do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then rs = (4d0*pi*r/3d0)**(-1d0/3d0) x = sqrt(rs) x_p = x*x + b_p*x + c_p xx0_p = x0_p*x0_p + b_p*x0_p + c_p q_p = sqrt(4d0*c_p - b_p*b_p) ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) & - b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) ) drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) dxdrs = 0.5d0/sqrt(rs) dxdx_p = 2d0*x + b_p decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) decdr_p = drsdr*dxdrs*decdx_p Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_p + decdr_p*r) end if end do end do end do end subroutine RVWN5_lda_correlation_potential