2016-07-16 16:09:50 +02:00
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program print_sd
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,j,k
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double precision :: z
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double precision :: r(3),accu,accu_alpha,accu_beta,tmp
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double precision, allocatable :: aos_array(:)
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allocate(aos_array(ao_num))
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r = 0.d0
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2017-10-27 12:20:00 +02:00
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r(spin_dens_coord) = z_min
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2016-07-16 16:09:50 +02:00
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do i = 1, N_z_pts
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call give_all_aos_at_r(r,aos_array)
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accu = 0.d0
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accu_alpha = 0.d0
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accu_beta = 0.d0
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do j = 1, ao_num
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do k = 1, ao_num
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tmp = aos_array(k) * aos_array(j)
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accu += one_body_spin_density_ao(k,j) * tmp
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accu_alpha += one_body_dm_ao_alpha(k,j) * tmp
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accu_beta += one_body_dm_ao_beta(k,j) * tmp
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enddo
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enddo
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2017-10-27 12:20:00 +02:00
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r(spin_dens_coord) += delta_z
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write(33,'(100(f16.10,X))')r(spin_dens_coord),accu,accu_alpha,accu_beta
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2016-07-16 16:09:50 +02:00
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enddo
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end
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