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https://github.com/TREX-CoE/irpjast.git
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209 lines
6.1 KiB
Fortran
209 lines
6.1 KiB
Fortran
BEGIN_PROVIDER [double precision, factor_een]
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implicit none
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax, cindex
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double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
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PROVIDE cord_vect
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factor_een = 0.0d0
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do alpha = 1, nnuc
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do j = 1, nelec
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b = rescale_een_n(j, alpha)
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do i = 1, nelec
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u = rescale_een_e(i, j)
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a = rescale_een_n(i, alpha)
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a2 = a * a
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b2 = b * b
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c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
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c_inv = 1.0d0 / c
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cindex = 0
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do p = 2, ncord
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x = 1.0d0
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do k = 0, p - 1
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if ( k /= 0 ) then
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lmax = p - k
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else
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lmax = p - k - 2
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end if
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t = x
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do l = 1, rshift(p - k, 1)
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t = t * c
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end do
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! We have suppressed this from the following loop:
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! if ( iand(p - k - l, 1) == 0 ) then
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!
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! Start from l=0 when p-k is even
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! Start from l=1 when p-k is odd
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if (iand(p - k, 1) == 0) then
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y = 1.0d0
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z = 1.0d0
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else
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y = a
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z = b
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endif
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do l = iand(p - k, 1), lmax, 2
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! This can be used in case of a flatten cord_vect
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! cidx = 1 + l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * (p - 1) + &
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! (ncord + 1) * (ncord + 1) * ncord * (alpha - 1)
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cindex = cindex + 1
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factor_een = factor_een + cord_vect(cindex, typenuc_arr(alpha)) * (y + z) * t
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t = t * c_inv
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y = y * a2
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z = z * b2
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end do
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x = x * u
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end do
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end do
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end do
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end do
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end do
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factor_een = 0.5d0 * factor_een
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END_PROVIDER
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BEGIN_PROVIDER [double precision, factor_een_naive]
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implicit none
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor in a naive way
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax, cindex
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double precision :: ria, rja, rij
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PROVIDE cord_vect
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factor_een_naive = 0.0d0
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do alpha = 1, nnuc
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do j = 2, nelec
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rja = rescale_een_n(j, alpha)
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do i = 1, j - 1
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ria = rescale_een_n(i, alpha)
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rij = rescale_een_e(i, j)
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cindex = 0
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do p = 2, ncord
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do k = p - 1, 0, -1
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if ( k /= 0 ) then
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lmax = p - k
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else
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lmax = p - k - 2
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end if
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do l = lmax, 0, -1
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if ( iand(p - k - l, 1) == 0 ) then
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cindex = cindex + 1
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factor_een_naive = factor_een_naive + &
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cord_vect(cindex, typenuc_arr(alpha)) * &
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rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
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!factor_een_naive = factor_een_naive + &
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! cord_vect(cindex, typenuc_arr(alpha)) * &
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! rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) &
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! * (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1)
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end if
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end do
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end do
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end do
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end do
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end do
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end do
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END_PROVIDER
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!BEGIN_PROVIDER [double precision, factor_een_prog]
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! implicit none
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! BEGIN_DOC
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! ! Electron-electron nucleus contribution to Jastrow factor in a naive way
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! END_DOC
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! integer :: alpha, i, j, p, k, l, lmax, m, cindex
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! double precision :: ria, rja, rij, rij_inv
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! double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization
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!
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! PROVIDE cord_vect
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! factor_een_prog = 0.0d0
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!
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! do alpha = 1, nnuc
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! do j = 2, nelec
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! rja = rescale_een_n(j, alpha)
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! do i = 1, j - 1
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! ria = rescale_een_n(i, alpha)
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! rij = rescale_een_e(i, j)
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! rij_inv = 1.0d0 / (rij * rij)
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! c = ria * rja
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! c_inv = 1.0d0 / c
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! cindex = 0
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! do p = 2, ncord
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!
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! x = 1.0d0
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! do l = 1, p
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! x = x * rij
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! end do
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!
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! do k = p - 1, 0, -1
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! if ( k /= 0 ) then
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! lmax = p - k
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! else
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! lmax = p - k - 2
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! end if
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!
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! t = 1.0d0
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! do l = 1, rshift(p - k, 1)
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! t = t * c
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! end do
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!
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! do l = lmax, iand(p - k, 1), -2
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! cindex = cindex + 1
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! factor_een_prog = factor_een_prog + &
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! cord_vect(cindex, typenuc_arr(alpha)) * &
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! x * (ria ** l + rja ** l) * t
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! t = t * c_inv
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! x = x * rij_inv
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! end do
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!
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! end do
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! end do
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! end do
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! end do
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! end do
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!
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!END_PROVIDER
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!BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)]
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!&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)]
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!&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)]
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! BEGIN_DOC
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! ! Tables with powers
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! END_DOC
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! integer :: i, j, k, alpha
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! double precision :: x, y, z
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!
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! rij(:, :, :) = 0.0d0
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! ria(:, :, :) = 0.0d0
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! rja(:, :, :) = 0.0d0
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!
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! implicit none
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! do alpha = 1, nnuc
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! do j = 2, nelec
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! z = 1.0d0
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! do k = 1, ncord
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! rja(j, alpha, k) = z
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! z = z * rescale_een_n(j, alpha)
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! end do
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! do i = 1, j - 1
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! y = 1.0d0
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! do k = 1, ncord
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! ria(i, alpha, k) = y
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! y = y * rescale_een_n(i, alpha)
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! end do
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! x = 1.0d0
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! do k = 1, ncord
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! rij(i, j, k) = x
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! x = x * rescale_een_e(i, j)
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! end do
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! end do
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! end do
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! end do
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!
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!END_PROVIDER
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