From 189e25c72e6657cbfa3bdd6efbf6969e33d16968 Mon Sep 17 00:00:00 2001
From: yann <yann.damour@hotmail.fr>
Date: Tue, 12 May 2020 11:17:15 +0200
Subject: [PATCH] Work : update boucle

---
 Work.ipynb | 32 ++++++++++++++++++--------------
 1 file changed, 18 insertions(+), 14 deletions(-)

diff --git a/Work.ipynb b/Work.ipynb
index 23772b9..6c2cb2d 100644
--- a/Work.ipynb
+++ b/Work.ipynb
@@ -1976,11 +1976,11 @@
     "(* Localisation de Edminstion ou de Boys *)\n",
     "let n_rec_alpha = 10;;\n",
     "(* Calcul de la nouvelle matrice des coefficient après n rotation d'orbitales *)\n",
-    "let rec final_m_C m_C methode n =\n",
+    "let rec final_m_C m_C methode epsilon n =\n",
     "\n",
     "    Printf.printf \"%i\\n%!\" n;\n",
     "\n",
-    "    Util.debug_matrix \"m_C\" m_C;\n",
+    "    (*Util.debug_matrix \"m_C\" m_C;*)\n",
     "\n",
     "if n == 0 \n",
     "    then m_C\n",
@@ -2002,14 +2002,14 @@
     "        let m_alpha = alphad.m_alpha\n",
     "        in\n",
     "\n",
-    "        Util.debug_matrix \"m_alpha\" m_alpha;\n",
+    "        (*Util.debug_matrix \"m_alpha\" m_alpha;*)\n",
     "\n",
     "        (* alphaij contient le alpha max ainsi que ses indices i et j *)\n",
     "        let alphaij = new_m_alpha m_alpha n_rec_alpha (* Fonction -> constante *)\n",
     "        in\n",
     "\n",
-    "        (* Valeur de alpha max après calcul *)\n",
-    "        let alpha = alphaij.alpha_max  (* Fonction -> constante *)\n",
+    "        (* Valeur de alpha max après calcul *) (* Epsilon = Pas <1. , 1. -> normal, sinon Pas plus petit *)\n",
+    "        let alpha = epsilon *. alphaij.alpha_max  (* Fonction -> constante *)\n",
     "        in\n",
     "\n",
     "        (* Indice i et j du alpha max après calcul *)\n",
@@ -2030,30 +2030,30 @@
     "        let m_Ksi = f_Ksi indice_i indice_j m_C (* Fonction -> constante *)\n",
     "        in\n",
     "\n",
-    "        Util.debug_matrix \"m_Ksi\" m_Ksi;\n",
+    "        (*Util.debug_matrix \"m_Ksi\" m_Ksi;*)\n",
     "\n",
     "        (* Matrice ayant subit la rotation *)\n",
     "        let m_Ksi_tilde = f_Ksi_tilde m_R m_Ksi (* Fonction -> constante *)\n",
     "        in\n",
     "\n",
-    "        Util.debug_matrix \"m_Ksi_tilde\" m_Ksi_tilde;\n",
+    "        (*Util.debug_matrix \"m_Ksi_tilde\" m_Ksi_tilde;*)\n",
     "\n",
     "        (* Matrice pour supprimerles coef des orbitales i et j dans la matrice des coef *)\n",
     "        let m_Psi = f_Psi m_Ksi indice_i indice_j (* Fonction -> constante *)\n",
     "        in\n",
     "\n",
-    "        Util.debug_matrix \"m_Psi\" m_Psi;\n",
+    "        (*Util.debug_matrix \"m_Psi\" m_Psi;*)\n",
     "\n",
     "        (* Matrice pour ajouter les coef des orbitales i~ et j~ dans la matrice des coef *)\n",
     "        let m_Psi_tilde = f_Psi_tilde m_Ksi_tilde indice_i indice_j (* Fonction -> constante *)\n",
     "        in\n",
     "\n",
-    "        Util.debug_matrix \"m_Psi_tilde\" m_Psi_tilde;\n",
+    "        (*Util.debug_matrix \"m_Psi_tilde\" m_Psi_tilde;*)\n",
     "\n",
     "        (* Matrice avec les coef des orbitales i et j remplacés par 0 *)\n",
     "        let m_interm = f_interm m_C m_Psi (* Fonction -> constante *)\n",
     "    in\n",
-    "     Util.debug_matrix \"m_interm\" m_interm;\n",
+    "     (*Util.debug_matrix \"m_interm\" m_interm;*)\n",
     "    \n",
     "    (* Matrice après rotation *)\n",
     "    Mat.add m_Psi_tilde m_interm\n",
@@ -2062,10 +2062,10 @@
     "\n",
     "in\n",
     "\n",
-    "Util.debug_matrix \"new_alpha_m\" (f_alpha m_C);\n",
+    "(*Util.debug_matrix \"new_alpha_m\" (f_alpha m_C);*)\n",
     "Util.debug_matrix \"m_new_m_C\" m_new_m_C;\n",
     "\n",
-    "final_m_C m_new_m_C methode (n-1);;"
+    "final_m_C m_new_m_C methode epsilon (n-1);;"
    ]
   },
   {
@@ -2074,7 +2074,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "final_m_C m_C \"ER\" 1;;"
+    "(* Calcul *)\n",
+    "(* Fonction Matrice des coef Méthode(\"Boys\" ou \"ER\") Pas (=< 1.) *)\n",
+    "final_m_C m_C \"ER\" 1. 20;;"
    ]
   },
   {
@@ -2189,8 +2191,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
+    "(*\n",
     "(*Cellule de calcul*)\n",
-    "final_m_C m_C 10;;"
+    "final_m_C m_C 10;;\n",
+    "*)"
    ]
   },
   {