Work : choix methode calcul alpha et cc (manque B boyls)
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Work.ipynb
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Work.ipynb
@ -1063,11 +1063,10 @@
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"metadata": {},
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"outputs": [],
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"source": [
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"(*\n",
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"(* Test Boys *)\n",
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"(* Fonction calcul alpha Boys *)\n",
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"\n",
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"let n_ao = Mat.dim1 m_C ;;\n",
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"let n_mo = n_ao - 1;;\n",
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"let n_mo = Mat.dim2 m_C ;;\n",
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"\n",
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"let multipoles = \n",
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" AOBasis.multipole ao_basis;;\n",
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@ -1096,17 +1095,15 @@
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" in \n",
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" let m_a12 =\n",
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" let a12 g = Mat.init_cols n_ao n_ao ( fun i j -> \n",
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" g.{i,j} *. g.{i,j} \n",
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" -. (1. /. 4.) *. (g.{i,i} -. g.{j,j} *. g.{i,i} -. g.{j,j}))\n",
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" g.{i,j} *. g.{i,j} -. 0.25 *. (g.{i,i} -. g.{j,j} *. g.{i,i} -. g.{j,j}))\n",
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" in\n",
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" Mat.add (a12 phi_x_phi) ( Mat.add (a12 phi_y_phi) (a12 phi_z_phi))\n",
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" in\n",
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" Mat.init_cols n_ao n_ao ( fun i j ->\n",
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" asin(m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n",
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" 0.25 *. asin(m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n",
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"\n",
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"\n",
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"m_alpha_boys multipoles;;\n",
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"*)"
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"m_alpha_boys multipoles;;\n"
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]
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},
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{
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@ -1564,6 +1561,8 @@
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"let m_C = MOBasis.mo_coef mo_basis;;\n",
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"let n_ao = Mat.dim1 m_C ;;\n",
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"let n_mo = Mat.dim2 m_C ;;\n",
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"let multipoles = \n",
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" AOBasis.multipole ao_basis;;\n",
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"let sum a = \n",
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" Array.fold_left (fun accu x -> accu +. x) 0. a\n",
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" \n",
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@ -1604,7 +1603,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Fonction de calcul de tous les alpha -> Matrice, dépend de m_a12, m_b12 qui dépendent de m_C *)\n",
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"(* Fonction de calcul de tous les alpha ER -> Matrice, dépend de m_a12, m_b12 qui dépendent de m_C *)\n",
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"let f_alpha m_C =\n",
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"\n",
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" (* Fonction de calcul de toutes les intégrales B_12 -> Matrice, dépend de m_C *)\n",
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@ -1628,9 +1627,8 @@
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" then 0. \n",
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" else 0.25 *. (acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.)))));;\n",
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"\n",
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"(*\n",
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"f_alpha m_C;; \n",
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"*) "
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" "
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]
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},
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{
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@ -1639,7 +1637,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Calcul de D *)\n",
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"(* Calcul de D -> critère à maximiser dans ER*)\n",
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"let s_D m_C = \n",
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" let v_D = \n",
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" let m_D = Mat.init_cols n_ao n_ao (fun i j ->\n",
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@ -1649,9 +1647,107 @@
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" in Vec.init n_ao ( fun i -> m_D.{i,1} )\n",
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" in Vec.sum v_D ;;\n",
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"\n",
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"(*\n",
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"s_D m_C;;\n",
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"*)"
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"\n",
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"s_D m_C;;\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Fonction calcul alpha Boys *)\n",
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"let f_alpha_boys multipoles = \n",
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"\n",
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" let phi_x_phi =\n",
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" Multipole.matrix_x multipoles \n",
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" |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef \n",
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" in \n",
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" let phi_y_phi =\n",
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" Multipole.matrix_y multipoles \n",
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" |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef \n",
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" in\n",
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" let phi_z_phi =\n",
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" Multipole.matrix_y multipoles \n",
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" |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef\n",
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" in \n",
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"\n",
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" let m_b12= \n",
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" let b12 g = Mat.init_cols n_ao n_ao ( fun i j ->\n",
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" (g.{i,i} -. g.{j,j}) *. g.{i,j})\n",
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"\n",
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" in \n",
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" Mat.add (b12 phi_x_phi) ( Mat.add (b12 phi_y_phi) (b12 phi_z_phi))\n",
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" in \n",
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" let m_a12 =\n",
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" let a12 g = Mat.init_cols n_ao n_ao ( fun i j -> \n",
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" g.{i,j} *. g.{i,j} -. 0.25 *. (g.{i,i} -. g.{j,j} *. g.{i,i} -. g.{j,j}))\n",
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" in\n",
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" Mat.add (a12 phi_x_phi) ( Mat.add (a12 phi_y_phi) (a12 phi_z_phi))\n",
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" in\n",
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" Mat.init_cols n_ao n_ao ( fun i j ->\n",
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" 0.25 *. asin(m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n",
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"\n",
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"\n",
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"f_alpha_boys multipoles;;\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Test méthode de calcul de alpha *)\n",
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"let calcul_alpha_2 methode = \n",
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"\n",
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"let alpha_boys = f_alpha_boys multipoles\n",
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"in\n",
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"let alpha_er = f_alpha m_C\n",
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"in\n",
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"let alpha methode =\n",
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" match methode with \n",
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" | \"Boys\"\n",
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" | \"boys\" -> alpha_boys\n",
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" | \"ER\"\n",
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" | \"er\" -> alpha_er\n",
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" | _ -> invalid_arg \"Unknown method, please enter Boys or ER\"\n",
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"\n",
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"in \n",
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"alpha methode;;\n",
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"\n",
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"calcul_alpha_2 \"ER\" ;;\n",
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"calcul_alpha_2 \"Boys\" ;;\n",
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"let methode = \"ER\";;\n",
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"let m_alpha = calcul_alpha_2 methode;;"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Test méthode de calcul du critère de convergence *)\n",
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"let calcul_cc methode = \n",
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"\n",
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"let b_boys = 2.\n",
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"in\n",
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"let d_er = s_D m_C\n",
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"in\n",
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"let cc methode =\n",
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" match methode with \n",
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" | \"Boys\"\n",
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" | \"boys\" -> b_boys\n",
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" | \"ER\"\n",
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" | \"er\" -> d_er\n",
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" | _ -> invalid_arg \"Unknown method, please enter Boys or ER\"\n",
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"\n",
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"in \n",
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"cc methode;;\n",
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"\n",
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"calcul_cc \"ER\";;\n"
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]
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},
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{
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