!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! double precision function correction_to_on_top_from_UEG(mu,r,istate) implicit none integer, intent(in) :: istate double precision, intent(in) :: mu,r(3) double precision :: rho_a(N_states),rho_b(N_states) double precision :: g0_UEG_mu_inf, g0_UEG_mu call dm_dft_alpha_beta_at_r(r,rho_a,rho_b) correction_to_on_top_from_UEG = g0_UEG_mu_inf(rho_a(istate),rho_b(istate)) / g0_UEG_mu(mu,rho_a(istate),rho_b(istate)) end double precision function g0_UEG_mu_inf(rho_a,rho_b) BEGIN_DOC ! Pair distribution function g0(n_alpha,n_beta) of the Colombic UEG ! ! Taken from Eq. (46) P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006). END_DOC implicit none double precision, intent(in) :: rho_a,rho_b double precision :: rho,pi,x double precision :: B, C, D, E, d2, rs, ahd rho = rho_a+rho_b pi = 4d0 * datan(1d0) ahd = -0.36583d0 d2 = 0.7524d0 B = -2d0 * ahd - d2 C = 0.08193d0 D = -0.01277d0 E = 0.001859d0 x = -d2*rs if (dabs(rho) > 1.d-20) then rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 x = -d2*rs if(dabs(x).lt.50.d0)then ! g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x) g0_UEG_mu_inf= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x) else g0_UEG_mu_inf= 0.d0 endif else g0_UEG_mu_inf= 0.d0 endif g0_UEG_mu_inf = max(g0_UEG_mu_inf,1.d-14) end double precision function g0_UEG_mu(mu,rho_a,rho_b) implicit none BEGIN_DOC ! Pair distribution function g0(n_alpha,n_beta) of the UEG interacting with the long range interaction erf(mu r12)/r12 ! ! Taken from P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006). END_DOC double precision, intent(in) :: rho_a,rho_b,mu double precision :: zeta,pi,rho,x,alpha double precision :: B, C, D, E, d2, rs, ahd, h_func, kf pi = 4d0 * datan(1d0) rho = rho_a+rho_b alpha = (4d0/(9d0*pi))**(1d0/3d0) ahd = -0.36583d0 d2 = 0.7524d0 B = -2d0 * ahd - d2 C = 0.08193d0 D = -0.01277d0 E = 0.001859d0 if(rho.gt.1.d-20)then rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 else rs = (3d0 / (4d0*pi*1.d-20))**(1d0/3d0) endif kf = (alpha*rs)**(-1d0) zeta = mu / kf x = -d2*rs*h_func(zeta)/ahd if(dabs(x).lt.50.d0)then g0_UEG_mu = (dexp(x)/2d0) * (1d0- B*(h_func(zeta)/ahd)*rs + C*((h_func(zeta)**2d0)/(ahd**2d0))*(rs**2d0) + D*((h_func(zeta)**3d0)/(ahd**3d0))*(rs**3d0) + E*((h_func(zeta)**4d0)/(ahd**4d0))*(rs**4d0) ) else g0_UEG_mu = 0.d0 endif end double precision function h_func(zeta) implicit none double precision, intent(in) :: zeta double precision :: pi double precision :: a1, a2, b1, b2, b3, ahd, alpha pi = 4d0 * datan(1d0) ahd = -0.36583d0 alpha = (4d0/(9d0*pi))**(1d0/3d0) a1 = -(6d0*alpha/pi)*(1d0-dlog(2d0)) b1 = 1.4919d0 b3 = 1.91528d0 a2 = ahd * b3 b2 = (a1 - (b3*alpha/dsqrt(pi)))/ahd h_func = (a1*zeta**2d0 + a2*zeta**3d0) / (1d0 + b1*zeta + b2*zeta**2d0 + b3*zeta**3d0) end !------------------------------------------------------------------------------------------------------------------------------------------- subroutine g0_dg0(rho, rho_a, rho_b, g0, dg0drho) implicit none BEGIN_DOC ! Give the on-top pair distribution function g0 and its derivative according to rho dg0drho END_DOC double precision, intent (in) :: rho, rho_a, rho_b double precision, intent (out) :: g0, dg0drho double precision :: pi double precision :: g0_UEG_mu_inf, dg0drs double precision :: C1, F1, D1, E1, B1, rs pi = dacos(-1.d0) C1 = 0.0819306d0 F1 = 0.752411d0 D1 = -0.0127713d0 E1 = 0.00185898d0 B1 = 0.7317d0 - F1 if(dabs(rho).gt.1.d-20)then rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0) else rs = (3.d0 / (4.d0*pi*1.d-20))**(1.d0/3.d0) endif g0 = g0_UEG_mu_inf(rho_a, rho_b) if(dabs(F1*rs).lt.50.d0)then dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*dexp(-F1*rs) else dg0drs = 0.d0 endif if(dabs(rho).gt.1.d-20)then dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs else dg0drho = -((6.d0*dsqrt(pi)*1.d-40)**(-2.d0/3.d0))*dg0drs endif end subroutine g0_dg0