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44 lines
1.7 KiB
Fortran
44 lines
1.7 KiB
Fortran
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subroutine grad_mu_of_r_mean_field(r,mu_mf, dm, grad_mu_mf, grad_dm)
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implicit none
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BEGIN_DOC
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! returns the value and gradients of the mu(r) mean field, together with the HF density and its gradients.
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END_DOC
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include 'constants.include.F'
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double precision, intent(in) :: r(3)
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double precision, intent(out):: grad_mu_mf(3), grad_dm(3)
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double precision, intent(out):: mu_mf, dm
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double precision :: grad_f_mf_ab(3), grad_two_bod_dens(3),grad_dm_a(3), grad_dm_b(3)
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double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
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double precision :: dist
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call get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b)
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dm = dm_a + dm_b
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grad_dm(1:3) = grad_dm_a(1:3) + grad_dm_b(1:3)
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if(dabs(two_bod_dens).lt.1.d-10)then
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mu_mf = 1.d+10
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grad_mu_mf = 0.d0
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else
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if(mu_of_r_tc=="Erfmu")then
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mu_mf = 0.3333333333d0 * sqpi * (f_mf_ab/two_bod_dens + 0.25d0)
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grad_mu_mf(1:3) = 0.3333333333d0 * sqpi * (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))&
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/(two_bod_dens*two_bod_dens)
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else if(mu_of_r_tc=="Standard")then
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mu_mf = 0.5d0 * sqpi * f_mf_ab/two_bod_dens
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grad_mu_mf(1:3) = 0.5d0 * sqpi * (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))&
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/(two_bod_dens*two_bod_dens)
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else if(mu_of_r_tc=="Erfmugauss")then
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mu_mf = (f_mf_ab/two_bod_dens + 0.25d0)/c_mu_gauss_tot
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grad_mu_mf(1:3) = 1.d0/c_mu_gauss_tot* (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))&
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/(two_bod_dens*two_bod_dens)
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else
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print*,'Wrong value for mu_of_r_tc !'
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stop
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endif
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endif
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end
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