Work : pattern matching ER/Boys
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7b24683ea3
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Work.ipynb
187
Work.ipynb
@ -1698,7 +1698,7 @@
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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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" 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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"\n",
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@ -1774,10 +1774,12 @@
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"\n",
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"(*************************)\n",
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"\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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"let m_alpha = calcul_alpha_2 methode;;\n",
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"*)"
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]
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},
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{
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@ -1806,7 +1808,63 @@
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"\n",
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"(*************************)\n",
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"\n",
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"calcul_cc \"boys\";;"
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"(*\n",
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"calcul_cc \"boys\";;\n",
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"*)"
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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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},
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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 et de D ensemble *)\n",
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"type alphad = {\n",
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"m_alpha : Mat.t;\n",
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"d : float;\n",
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"}\n",
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"\n",
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"let m_alpha_d methode m_C multipoles = \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 d_boys = d_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 d_er = s_D 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\" -> {m_alpha = alpha_boys; d = d_boys}\n",
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" | \"ER\"\n",
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" | \"er\" -> {m_alpha = alpha_er; d = 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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"alpha methode;;\n",
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"\n",
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"(*************************)\n",
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"(*\n",
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"m_alpha_d \"ER\" ;;\n",
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"m_alpha_d \"Boys\" ;;\n",
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"\n",
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"let methode = \"ER\";;\n",
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"\n",
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"let alphad = m_alpha_d methode ;;\n",
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"\n",
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"let m_alpha = alphad.m_alpha;;\n",
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"let d = alphad.d;;\n",
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"*)"
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]
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},
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{
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@ -2021,6 +2079,122 @@
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"*)"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## Boucle localisation avec choix de la méthode de localisation"
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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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"(* Localisation de Edminstion ou de Boys *)\n",
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"let n_rec_alpha = 10;;\n",
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"(* Calcul de la nouvelle matrice des coefficient après n rotation d'orbitales *)\n",
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"let rec final_m_C m_C multipoles methode n =\n",
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"\n",
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" Printf.printf \"%i\\n%!\" n;\n",
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"\n",
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" Util.debug_matrix \"m_C\" m_C;\n",
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"\n",
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"if n == 0 \n",
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" then m_C\n",
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" else\n",
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" \n",
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" (* Fonction de calcul de la nouvelle matrice de coef après rotation d'un angle alpha *)\n",
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" let new_m_C m_C multipoles methode =\n",
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" \n",
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" let alphad = m_alpha_d methode m_C multipoles\n",
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" in\n",
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" \n",
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" (* D critère à maximiser *)\n",
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" let critere_D = alphad.d \n",
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" in\n",
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" Printf.printf \"%f\\n%!\" critere_D;\n",
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" \n",
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" (* Matrice des alphas *)\n",
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" let m_alpha = alphad.m_alpha\n",
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" in\n",
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"\n",
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" Util.debug_matrix \"m_alpha\" m_alpha;\n",
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"\n",
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" (* alphaij contient le alpha max ainsi que ses indices i et j *)\n",
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" let alphaij = new_m_alpha m_alpha n_rec_alpha (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" (* Valeur de alpha max après calcul *)\n",
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" let alpha = alphaij.alpha_max (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" (* Indice i et j du alpha max après calcul *)\n",
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" let indice_i = alphaij.indice_ii (* Fonction -> constante *)\n",
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" in\n",
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" let indice_j = alphaij.indice_jj (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" Printf.printf \"%i %i\\n%!\" indice_i indice_j;\n",
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"\n",
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" (* Matrice de rotaion *)\n",
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" let m_R = f_R alpha (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" Util.debug_matrix \"m_R\" m_R;\n",
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"\n",
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" (* Matrice qui va subir la rotation *)\n",
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" let m_Ksi = f_Ksi indice_i indice_j m_C (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" Util.debug_matrix \"m_Ksi\" m_Ksi;\n",
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"\n",
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" (* Matrice ayant subit la rotation *)\n",
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" let m_Ksi_tilde = f_Ksi_tilde m_R m_Ksi (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" Util.debug_matrix \"m_Ksi_tilde\" m_Ksi_tilde;\n",
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"\n",
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" (* Matrice pour supprimerles coef des orbitales i et j dans la matrice des coef *)\n",
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" let m_Psi = f_Psi m_Ksi indice_i indice_j (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" Util.debug_matrix \"m_Psi\" m_Psi;\n",
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"\n",
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" (* Matrice pour ajouter les coef des orbitales i~ et j~ dans la matrice des coef *)\n",
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" let m_Psi_tilde = f_Psi_tilde m_Ksi_tilde indice_i indice_j (* Fonction -> constante *)\n",
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" in\n",
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"\n",
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" Util.debug_matrix \"m_Psi_tilde\" m_Psi_tilde;\n",
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"\n",
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" (* Matrice avec les coef des orbitales i et j remplacés par 0 *)\n",
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" let m_interm = f_interm m_C m_Psi (* Fonction -> constante *)\n",
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" in\n",
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" Util.debug_matrix \"m_interm\" m_interm;\n",
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" \n",
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" (* Matrice après rotation *)\n",
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" Mat.add m_Psi_tilde m_interm\n",
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" in\n",
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" let m_new_m_C = new_m_C m_C multipoles methode (* Fonction -> constante *)\n",
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"\n",
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"in\n",
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"\n",
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"Util.debug_matrix \"new_alpha_m\" (f_alpha m_C);\n",
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"Util.debug_matrix \"m_new_m_C\" m_new_m_C;\n",
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"\n",
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"final_m_C m_new_m_C multipoles methode (n-1);;"
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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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"final_m_C m_C multipoles \"ER\" 10;;"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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@ -2133,6 +2307,13 @@
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"final_m_C m_C 10;;"
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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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},
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{
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"cell_type": "code",
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"execution_count": null,
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