Work : fonction creation chaine de n H lineaire

Work.ipynb

@@ -176,7 +176,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "### $H_2$"
+    "### H$_4$"
    ]
   },
   {
@@ -185,6 +185,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
+    "(*\n",
     "let xyz_string = \n",
     "\"4\n",
     "H4\n",
@@ -192,7 +193,34 @@
     "H      1.8  0.   0.\n",
     "H      3.6  0.   0.\n",
     "H      5.4  0.   0.\n",
-    "\""
+    "\"\n",
+    "*)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "(* Fonction création chaîne de n H *)\n",
+    "\n",
+    "let xyz n = \n",
+    "    let accu = \"\"\n",
+    "    in\n",
+    "    let rec toto accu n =\n",
+    "        let accu = \n",
+    "            if n=0 \n",
+    "            then accu ^ \"\"\n",
+    "            else\n",
+    "                match n with \n",
+    "                | 1 -> \"H\" ^ \"  \" ^ string_of_float(1.8 *. float_of_int(n)) ^ \"  0. 0.\\n\" ^ accu\n",
+    "                | x -> toto (\"H\" ^ \"  \" ^ string_of_float(1.8 *. float_of_int(n)) ^ \"  0. 0.\\n\" ^ accu ) (n-1)\n",
+    "            in\n",
+    "            accu\n",
+    "        in string_of_int(n) ^ \"\\nH\" ^ string_of_int(n) ^ \"\\n\" ^ toto accu n;;\n",
+    "    \n",
+    "let xyz_string = xyz 4;;"
    ]
   },
   {
@@ -1837,7 +1865,7 @@
    "outputs": [],
    "source": [
     "(* Localisation de Edminstion *)\n",
-    "\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 n =\n",
     "\n",