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https://github.com/QuantumPackage/qp2.git
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95 lines
2.6 KiB
Fortran
95 lines
2.6 KiB
Fortran
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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double precision function correction_to_on_top_from_UEG(mu,r,istate)
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implicit none
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integer, intent(in) :: istate
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double precision, intent(in) :: mu,r(3)
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double precision :: rho_a(N_states),rho_b(N_states)
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double precision :: g0_UEG_mu_inf, g0_UEG_mu
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call dm_dft_alpha_beta_at_r(r,rho_a,rho_b)
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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))
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end
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double precision function g0_UEG_mu_inf(rho_a,rho_b)
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BEGIN_DOC
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! Pair distribution function g0(n_alpha,n_beta) of the Colombic UEG
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!
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! Taken from Eq. (46) P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006).
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END_DOC
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implicit none
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double precision, intent(in) :: rho_a,rho_b
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double precision :: rho,pi,x
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double precision :: B, C, D, E, d2, rs, ahd
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rho = rho_a+rho_b
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pi = 4d0 * datan(1d0)
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ahd = -0.36583d0
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d2 = 0.7524d0
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B = -2d0 * ahd - d2
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C = 0.08193d0
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D = -0.01277d0
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E = 0.001859d0
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if (dabs(rho) > 1.d-12) then
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rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
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x = -d2*rs
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g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*exp(x)
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else
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g0_UEG_mu_inf= 0.d0
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endif
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end
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double precision function g0_UEG_mu(mu,rho_a,rho_b)
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implicit none
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BEGIN_DOC
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! Pair distribution function g0(n_alpha,n_beta) of the UEG interacting with the long range interaction erf(mu r12)/r12
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!
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! Taken from P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006).
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END_DOC
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double precision, intent(in) :: rho_a,rho_b,mu
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double precision :: zeta,pi,rho,x,alpha
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double precision :: B, C, D, E, d2, rs, ahd, h_func, kf
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pi = 4d0 * datan(1d0)
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rho = rho_a+rho_b
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alpha = (4d0/(9d0*pi))**(1d0/3d0)
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ahd = -0.36583d0
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d2 = 0.7524d0
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B = -2d0 * ahd - d2
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C = 0.08193d0
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D = -0.01277d0
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E = 0.001859d0
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rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
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kf = (alpha*rs)**(-1d0)
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zeta = mu / kf
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x = -d2*rs*h_func(zeta)/ahd
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g0_UEG_mu = (exp(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) )
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end
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double precision function h_func(zeta)
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implicit none
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double precision, intent(in) :: zeta
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double precision :: pi
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double precision :: a1, a2, b1, b2, b3, ahd, alpha
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pi = 4d0 * datan(1d0)
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ahd = -0.36583d0
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alpha = (4d0/(9d0*pi))**(1d0/3d0)
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a1 = -(6d0*alpha/pi)*(1d0-log(2d0))
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b1 = 1.4919d0
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b3 = 1.91528d0
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a2 = ahd * b3
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b2 = (a1 - (b3*alpha/sqrt(pi)))/ahd
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h_func = (a1*zeta**2d0 + a2*zeta**3d0) / (1d0 + b1*zeta + b2*zeta**2d0 + b3*zeta**3d0)
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end
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