2023-04-01 18:41:47 +02:00
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program print_mos
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implicit none
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integer :: i,nx
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double precision :: r(3), xmax, dx, accu
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double precision, allocatable :: mos_array(:)
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2023-05-01 14:00:04 +02:00
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double precision:: alpha,envelop,dm_a,dm_b
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2023-04-01 18:41:47 +02:00
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allocate(mos_array(mo_num))
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xmax = 5.d0
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nx = 1000
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dx=xmax/dble(nx)
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r = 0.d0
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alpha = 0.5d0
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do i = 1, nx
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2023-05-01 14:00:04 +02:00
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call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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2023-04-01 18:41:47 +02:00
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call give_all_mos_at_r(r,mos_array)
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accu = mos_array(3)**2+mos_array(4)**2+mos_array(5)**2
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accu = dsqrt(accu)
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envelop = (1.d0 - dexp(-alpha * r(3)**2))
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2023-05-01 14:00:04 +02:00
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write(33,'(100(F16.10,X))')r(3), mos_array(1), mos_array(2), accu, dm_a+dm_b, envelop
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2023-04-01 18:41:47 +02:00
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r(3) += dx
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enddo
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end
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