Work : boucle localisation avec cc (pas propre...)
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Work.ipynb
146
Work.ipynb
@ -1293,37 +1293,6 @@
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"## Calculs : Localisation de Edminston"
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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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"(*\n",
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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 = 1.\n",
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"in\n",
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"let alpha_er = 2.\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)**2.;;\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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"*)"
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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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@ -1715,21 +1684,21 @@
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"\n",
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"let m_alpha_d methode m_C = \n",
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"\n",
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"let alpha_boys = f_alpha_boys m_C\n",
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"in\n",
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"let d_boys = d_boys m_C\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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" let alpha_boys = f_alpha_boys m_C\n",
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" in\n",
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" let d_boys = d_boys m_C\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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@ -1748,6 +1717,25 @@
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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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"(* Test norme de alpha *)\n",
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"\n",
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"let norme m = \n",
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" let vec_m = Mat.as_vec m\n",
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" in\n",
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" let vec2 = Vec.sqr vec_m\n",
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"in sqrt(Vec.sum vec2);;\n",
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" \n",
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"(*\n",
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"norme_alpha m_alpha;;\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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@ -1914,7 +1902,7 @@
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"celle contenant i~ et j~ *)\n",
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" \n",
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"(* Matrice intérmédiare pour l'injection de ksi~ (i~ et j~) dans la matrice Phi *)\n",
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"let f_Psi_tilde m_Ksi_tilde indice_i indice_j = Mat.init_cols n_ao n_ao (fun i j -> \n",
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"let f_Psi_tilde m_Ksi_tilde indice_i indice_j = Mat.init_cols n_ao n_mo (fun i j -> \n",
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" if j=indice_i \n",
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" then m_Ksi_tilde.{i,1}\n",
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" else if j=indice_j then m_Ksi_tilde.{i,2}\n",
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@ -1922,7 +1910,7 @@
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";;\n",
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"\n",
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"(* Matrice intermédiaire pour supprimer ksi (i et j) dans la matrice Phi *) \n",
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"let f_Psi m_Ksi indice_i indice_j = Mat.init_cols n_ao n_ao (fun i j -> \n",
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"let f_Psi m_Ksi indice_i indice_j = Mat.init_cols n_ao n_mo (fun i j -> \n",
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" if j=indice_i \n",
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" then m_Ksi.{i,1}\n",
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" else if j=indice_j \n",
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@ -1974,11 +1962,11 @@
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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 methode epsilon n =\n",
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"\n",
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" Printf.printf \"%i\\n%!\" n;\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 methode epsilon n prev_norme_alpha prev_critere_D =\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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@ -1996,15 +1984,22 @@
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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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" \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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" let norme_alpha = norme m_alpha\n",
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" in\n",
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" \n",
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" (*Printf.printf \"%f\\n%!\" norme_alpha;*)\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 n_rec_alpha = 10 (* Nombre ditération max pour réduire les valeurs de alpha *)\n",
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" in\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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@ -2018,13 +2013,13 @@
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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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" (*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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" (*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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@ -2056,16 +2051,34 @@
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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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" ( Mat.add m_Psi_tilde m_interm, norme_alpha, critere_D)\n",
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" in\n",
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" let m_new_m_C = new_m_C m_C methode (* Fonction -> constante *)\n",
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"\n",
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" let m_new_m_C , norme_alpha , critere_D = new_m_C m_C methode (* Fonction -> constante *)\n",
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" in\n",
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" let diff = prev_critere_D -. critere_D\n",
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" \n",
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" (*if epsilon <= 0.05\n",
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" then 0.1\n",
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" else if norme_alpha <= 0.0001 && epsilon >= 0.2\n",
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" then epsilon -. 0.2\n",
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" else if norme_alpha <= 0.001 && epsilon >= 0.1\n",
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" then epsilon -. 0.1\n",
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" else if norme_alpha <= 0.01 && epsilon >= 0.05\n",
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" then epsilon -. 0.05\n",
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" else epsilon *)\n",
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" \n",
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" \n",
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" \n",
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"in\n",
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"\n",
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"Printf.printf \"%f %f %f %f\\n%!\" epsilon prev_norme_alpha norme_alpha diff;\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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"(*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 methode epsilon (n-1);;"
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"if diff**2. < 0.000001**2.\n",
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" then m_new_m_C\n",
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" else\n",
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"\n",
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"final_m_C m_new_m_C methode epsilon (n-1) norme_alpha critere_D ;;"
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]
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},
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{
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@ -2075,10 +2088,17 @@
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"outputs": [],
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"source": [
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"(* Calcul *)\n",
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"(* Fonction Matrice des coef Méthode(\"Boys\" ou \"ER\") Pas (=< 1.) *)\n",
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"final_m_C m_C \"ER\" 1. 20;;"
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"(* Fonction Matrice des coef Méthode(\"Boys\" ou \"ER\") Pas(=< 1.) Nombre d'itérations *)\n",
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"final_m_C m_C \"ER\" 1. 100 10. 0.;;"
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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": "markdown",
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"metadata": {},
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