diff --git a/Work.ipynb b/Work.ipynb index 1df58e9..3628f4d 100644 --- a/Work.ipynb +++ b/Work.ipynb @@ -1830,21 +1830,34 @@ "\n", "in\n", "(* Fonction de calcul de toutes les intégrales A_12 -> Matrice, dépend de m_C *)\n", - "let m_a12 = Mat.init_cols n_mo n_mo (fun i j ->\n", + "let m_a12 = Mat.init_cols n_ao n_ao (fun i j ->\n", "integral_general (fun a b e f i j -> m_C.{a,i} *. m_C.{b,j} *. m_C.{e,i} *. m_C.{f,j} \n", " -. 0.25 *. ( m_C.{e,i} *. m_C.{f,i} -. m_C.{e,j} *. m_C.{f,j} ) \n", " *. ( m_C.{a,i} *. m_C.{b,i} -. m_C.{a,j} *. m_C.{b,j} )\n", " ) i j\n", " )\n", "in\n", - " Mat.init_cols n_mo n_mo ( fun i j ->\n", + " Mat.init_cols n_ao n_ao ( fun i j ->\n", " asin(m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.))))\n", - "\n", - "\n", ";;\n", + "\n", + "\n", "f_alpha m_C;;\n", + " \n", + "(******************************************************************************************************)\n", "\n", - "\n", + "(* Calcul de D *)\n", + " let s_D m_C = \n", + " let v_D = \n", + " let m_D = Mat.init_cols n_ao n_ao (fun i j ->\n", + " integral_general (fun a b e f i j -> m_C.{a,i} *. m_C.{b,i} *. m_C.{e,i} *. m_C.{f,i} \n", + " ) i j\n", + " )\n", + " in Vec.init n_ao ( fun i -> m_D.{i,1} )\n", + " in Vec.sum v_D ;;\n", + " \n", + " s_D m_C;;\n", + " \n", "(******************************************************************************************************)\n", " \n", "(* Fonction d'extraction de la valeur maximum de alpha, avec alpha < pi/2 et extraction des indices de celle-ci *)\n", @@ -1961,6 +1974,12 @@ "\n", "(* Si alpha max > pi/2 on doit soustraire pi/2 à la matrice des alphas *)\n", "let m_alpha = f_alpha m_C;;\n", + "\n", + "type alphaij = {\n", + "alpha_max : float;\n", + "indice_ii : int;\n", + "indice_jj : int;}\n", + "\n", "let rec new_m_alpha m_alpha n_rec_alpha=\n", " let alpha_m =\n", " Printf.printf \"%i\\n%!\" n_rec_alpha;\n", @@ -2003,25 +2022,87 @@ " in\n", " Printf.printf \"%f\\n%!\" alpha_max;\n", " if alpha_max < 3.14 /. 2.\n", - " then alpha_max\n", + " then {alpha_max; indice_ii; indice_jj}\n", " else new_m_alpha alpha_m (n_rec_alpha-1);;\n", " \n", "\n", "new_m_alpha m_alpha 10 ;;\n", "\n", + "let alphaij = new_m_alpha m_alpha 10 ;;\n", + "\n", "(******************************************************************************************)\n", + "let alpha = alphaij.alpha_max\n", "\n", "(* Matrice de rotation 2 par 2 *)\n", - "let m_R new_m_alpha =\n", - " let alpha = new_m_alpha m_alpha 10\n", - " in\n", + "let m_R alpha =\n", " Mat.init_cols 2 2 (fun i j -> if i=j then cos alpha\n", " else if i>j then sin alpha \n", - " else -. sin alpha );;\n", + " else -. sin alpha);;\n", "\n", - "m_R new_m_alpha;;\n", "\n", - "(******************************************************************************************)" + "(******************************************************************************************)\n", + "\n", + "let indice_i = alphaij.indice_ii;;\n", + "let indice_j = alphaij.indice_jj;;\n", + "let m_R = m_R alpha;;\n", + "\n", + "(* Fonction d'extraction des 2 vecteurs propres i et j de la matrice des OMs pour les mettres dans la matrice Ksi (n par 2)\n", + "pour appliquer R afin d'effectuer la rotation des orbitales *) (* {1,2} -> 1ere ligne, 2e colonne *)\n", + "let m_Ksi indice_i indice_j m_C = Mat.init_cols n_ao 2 (fun i j -> if j=1 then m_C.{i,indice_i} else m_C.{i,indice_j} );;\n", + "\n", + "m_Ksi indice_i indice_j m_C;;\n", + "\n", + "let m_Ksi = m_Ksi indice_i indice_j m_C;;\n", + "\n", + "(* Fonction de calcul de ksi~ (matrice n par 2), nouvelle matrice par application de la matrice de rotation dans laquelle\n", + "on obtient les deux orbitales que l'on va réinjecter dans la matrice Phi*)\n", + "let m_Ksi_tilde m_R m_Ksi = gemm m_Ksi m_R;;\n", + "\n", + "m_Ksi_tilde m_R m_Ksi ;;\n", + "\n", + "(******************************************************************************************)\n", + "let m_Ksi_tilde = m_Ksi_tilde m_R m_Ksi\n", + "\n", + "(* Pour la réinjection on créer des matrices intérmédiares, une matrice nulle partout sauf sur \n", + "les colonnes de i et j et de i~ et j~. On fait la différence de la première matrice avec la matrice\n", + "des OMs Phi afin de substituer les colonnes de i et j par des zéro et ensuite sommer cette matrice avec \n", + "celle contenant i~ et j~ *)\n", + "\n", + "(* Matrice intérmédiare pour l'injection de ksi~ (i~ et j~) dans la matrice Phi *)\n", + "let m_Psi_tilde m_Ksi_tilde indice_i indice_j = Mat.init_cols n_ao n_ao (fun i j -> if j=indice_i then m_Ksi_tilde.{i,1}\n", + " else if j=indice_j then m_Ksi_tilde.{i,2}\n", + " else 0.);;\n", + "\n", + "m_Psi_tilde m_Ksi_tilde indice_i indice_j;;\n", + "\n", + "(* Matrice intermédiaire pour supprimer ksi (i et j) dans la matrice Phi *) \n", + "let m_Psi m_Ksi indice_i indice_j = Mat.init_cols n_ao n_ao (fun i j -> if j=indice_i then m_Ksi.{i,1}\n", + " else if j=indice_j then m_Ksi.{i,2}\n", + " else 0.);;\n", + " \n", + "m_Psi m_Ksi indice_i indice_j;;\n", + "\n", + "(******************************************************************************************)\n", + "let m_Psi = m_Psi m_Ksi indice_i indice_j;;\n", + "let m_Psi_tilde = m_Psi_tilde m_Ksi_tilde indice_i indice_j;; \n", + "\n", + "(* Matrice intérmédiaire où les orbitales i et j ont été supprimées et remplacées par des 0, par soustraction de la matrice Phi\n", + "par la matrice *)\n", + "let m_interm m_C m_Psi = Mat.sub m_C m_Psi;;\n", + "\n", + "let m_interm = m_interm m_C m_Psi;;\n", + "\n", + "(* Construction de la nouvelle matrice d'OMs phi~ *)\n", + "let m_Phi_tilde m_Psi_tilde m_interm = Mat.add m_Psi_tilde m_interm;;\n", + "\n", + "m_Phi_tilde m_Psi_tilde m_interm;;\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Rassemblement des blocs" ] }, {