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beginning to do it directly in physicist
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@ -18,7 +18,7 @@
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h1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h1,h2,h2) += c_1
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big_array(h1,h2,h1,h2) += c_1
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enddo
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enddo
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end
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@ -61,7 +61,7 @@
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h1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h1,h2,h2) += c_1
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big_array(h1,h2,h1,h2) += c_1
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enddo
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enddo
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else if (alpha_alpha)then
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@ -69,7 +69,7 @@
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h1 = occ(i,1)
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do j = 1, n_occ_ab(1)
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h2 = occ(j,1)
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big_array(h1,h1,h2,h2) += 0.5d0 * c_1
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big_array(h1,h2,h1,h2) += 0.5d0 * c_1
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big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
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enddo
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enddo
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@ -78,7 +78,7 @@
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h1 = occ(i,2)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h1,h2,h2) += 0.5d0 * c_1
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big_array(h1,h2,h1,h2) += 0.5d0 * c_1
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big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
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enddo
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enddo
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@ -88,25 +88,23 @@
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h1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h1,h2,h2) += 0.5d0 * (c_1 )
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big_array(h2,h2,h1,h1) += 0.5d0 * (c_1 )
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big_array(h1,h2,h1,h2) += 0.5d0 * (c_1 )
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big_array(h2,h1,h2,h1) += 0.5d0 * (c_1 )
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enddo
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enddo
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! alpha alpha
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do i = 1, n_occ_ab(1)
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h1 = occ(i,1)
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do j = 1, n_occ_ab(1)
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h2 = occ(j,1)
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big_array(h1,h1,h2,h2) += 0.5d0 * c_1
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big_array(h1,h2,h1,h2) += 0.5d0 * c_1
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big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
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enddo
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enddo
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! beta beta
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do i = 1, n_occ_ab(2)
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h1 = occ(i,2)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h1,h2,h2) += 0.5d0 * c_1
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big_array(h1,h2,h1,h2) += 0.5d0 * c_1
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big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
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enddo
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enddo
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@ -147,10 +145,10 @@
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p1 = exc(1,2,1)
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p2 = exc(1,2,2)
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if(alpha_beta)then
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big_array(h1,p1,h2,p2) += c_1 * phase
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big_array(h1,h2,p1,p2) += c_1 * phase
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else if(spin_trace)then
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big_array(h1,p1,h2,p2) += 0.5d0 * c_1 * phase
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big_array(h2,p2,h1,p1) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
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big_array(p1,p2,h1,h2) += 0.5d0 * c_1 * phase
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endif
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end
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@ -195,7 +193,7 @@
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p1 = exc(1,2,1)
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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big_array(h1,p1,h2,h2) += c_1 * phase
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big_array(h1,h2,p1,h2) += c_1 * phase
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enddo
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else
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! Mono beta
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@ -203,7 +201,7 @@
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p1 = exc(1,2,2)
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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big_array(h2,h2,h1,p1) += c_1 * phase
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big_array(h2,h1,h2,p1) += c_1 * phase
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enddo
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endif
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else if(spin_trace)then
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@ -213,8 +211,8 @@
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p1 = exc(1,2,1)
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
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big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
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big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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enddo
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else
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! Mono beta
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@ -222,8 +220,8 @@
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p1 = exc(1,2,2)
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
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big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
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big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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enddo
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endif
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endif
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@ -270,11 +268,11 @@
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p1 = exc(1,2,1)
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
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big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
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big_array(h2,p1,h1,h2) -= 0.5d0 * c_1 * phase
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big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
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enddo
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else
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return
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@ -327,11 +325,11 @@
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do istate = 1, N_states
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
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big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
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big_array(h2,p1,h1,h2) -= 0.5d0 * c_1 * phase
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big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
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enddo
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enddo
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endif
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@ -375,11 +373,11 @@
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p2 =exc(2,2)
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if(alpha_alpha.or.spin_trace)then
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do istate = 1, N_states
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big_array(h1,p1,h2,p2) += 0.5d0 * c_1 * phase
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big_array(h1,p2,h2,p1) -= 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
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big_array(h2,p2,h1,p1) += 0.5d0 * c_1 * phase
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big_array(h2,p1,h1,p2) -= 0.5d0 * c_1 * phase
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big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,p2) -= 0.5d0 * c_1 * phase
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enddo
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endif
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end
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@ -420,11 +418,11 @@
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p1 =exc(1,2)
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p2 =exc(2,2)
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if(beta_beta.or.spin_trace)then
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big_array(h1,p1,h2,p2) += 0.5d0 * c_1* phase
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big_array(h1,p2,h2,p1) -= 0.5d0 * c_1* phase
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big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
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big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase
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big_array(h2,p2,h1,p1) += 0.5d0 * c_1* phase
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big_array(h2,p1,h1,p2) -= 0.5d0 * c_1* phase
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big_array(h2,h1,p2,p1) += 0.5d0 * c_1* phase
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big_array(h2,h1,p1,p2) -= 0.5d0 * c_1* phase
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endif
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end
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