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34 lines
771 B
Fortran
34 lines
771 B
Fortran
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program plot_mu_of_r
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implicit none
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read_wf = .False.
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touch read_wf
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call routine_print
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end
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subroutine routine_print
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implicit none
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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output=trim(ezfio_filename)//'.mu_of_r'
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i_unit_output = getUnitAndOpen(output,'w')
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integer :: ipoint,nx
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double precision :: xmax,xmin,r(3),dx
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double precision :: mu_val, mu_der(3),dm_a,dm_b,grad
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xmax = 5.D0
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xmin = -5.D0
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nx = 10000
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dx = (xmax - xmin)/dble(nx)
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r = 0.d0
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r(1) = xmin
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do ipoint = 1, nx
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call mu_r_val_and_grad(r, r, mu_val, mu_der)
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call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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grad = mu_der(1)**2 + mu_der(2)**2 + mu_der(3)**2
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grad = dsqrt(grad)
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write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad
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r(1) += dx
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enddo
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end
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