From dcc860d31622e92c653ae7fd00998d9eed24c8af Mon Sep 17 00:00:00 2001
From: yann <yann.damour@hotmail.fr>
Date: Thu, 14 May 2020 08:54:39 +0200
Subject: [PATCH] modifs

---
 Work.ipynb | 60 ++++++++++++++++++++++++++++++++++++++++--------------
 1 file changed, 45 insertions(+), 15 deletions(-)

diff --git a/Work.ipynb b/Work.ipynb
index fd162a7..c625a3d 100644
--- a/Work.ipynb
+++ b/Work.ipynb
@@ -185,7 +185,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "(*\n",
+    "\n",
     "let xyz_string = \n",
     "\"4\n",
     "H4\n",
@@ -193,8 +193,7 @@
     "H      1.8  0.   0.\n",
     "H      3.6  0.   0.\n",
     "H      5.4  0.   0.\n",
-    "\"\n",
-    "*)"
+    "\"\n"
    ]
   },
   {
@@ -251,7 +250,7 @@
    },
    "outputs": [],
    "source": [
-    "(*let basis_string = \n",
+    "let basis_string = \n",
     "\n",
     "\"\n",
     "HYDROGEN\n",
@@ -265,10 +264,10 @@
     "\n",
     "\"\n",
     "\n",
-    "*)\n",
     "\n",
     "\n",
     "\n",
+    "(*\n",
     "let basis_string =  \n",
     "\"\n",
     "HYDROGEN\n",
@@ -282,7 +281,7 @@
     "P   1\n",
     "1         7.270000E-01           1.0000000\n",
     "\"\n",
-    "(*\n",
+    "\n",
     "OXYGEN\n",
     "S   9\n",
     "1         1.172000E+04           7.100000E-04\n",
@@ -1644,14 +1643,14 @@
     "          |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef \n",
     "    in\n",
     "    \n",
-    "    (*Util.debug_matrix \"phi_x2_phi\" phi_x2_phi;*)\n",
+    "    Util.debug_matrix \"phi_x2_phi\" phi_x2_phi;\n",
     "    \n",
     "    let phi_y2_phi =\n",
     "          Multipole.matrix_y2 multipoles \n",
     "          |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef \n",
     "    in\n",
     "    \n",
-    "    (*Util.debug_matrix \"phi_y2_phi\" phi_y2_phi;*)\n",
+    "    Util.debug_matrix \"phi_y2_phi\" phi_y2_phi;\n",
     "    \n",
     "    let phi_z2_phi =\n",
     "          Multipole.matrix_z2 multipoles \n",
@@ -1659,7 +1658,7 @@
     "\n",
     "    in\n",
     "    \n",
-    "    (*Util.debug_matrix \"phi_z2_phi\" phi_z2_phi;*)\n",
+    "    Util.debug_matrix \"phi_z2_phi\" phi_z2_phi;\n",
     "    \n",
     "    let v_D_boys = \n",
     "    Vec.init n_mo ( fun i -> phi_x2_phi.{i,i} +. phi_y2_phi.{i,i} +. phi_z2_phi.{i,i})\n",
@@ -1667,9 +1666,10 @@
     "in\n",
     "Vec.sum v_D_boys;;\n",
     "\n",
-    "(*************************)\n",
     "\n",
-    "d_boys m_C;;"
+    "(*************************)\n",
+    "(*Multipole.matrix_x2 multipoles;;\n",
+    "d_boys m_C;;*)"
    ]
   },
   {
@@ -1690,6 +1690,7 @@
     "    in\n",
     "    let d_boys = d_boys m_C\n",
     "    in\n",
+    "    Printf.printf \"%f\\n\" d_boys;\n",
     "    let alpha_er = f_alpha m_C\n",
     "    in\n",
     "    let d_er = s_D m_C\n",
@@ -1712,7 +1713,7 @@
     "\n",
     "let methode = \"ER\";;\n",
     "\n",
-    "let alphad = m_alpha_d methode ;;\n",
+    "let alphad = m_alpha_d methode m_C;;\n",
     "\n",
     "let m_alpha = alphad.m_alpha;;\n",
     "let d = alphad.d;;\n",
@@ -1949,6 +1950,21 @@
     "*)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "let toto = [4];;\n",
+    "let occ_m_C m_C toto= Mat.init_cols n_ao n_mo (fun i j ->\n",
+    "    if not (List.mem j toto) \n",
+    "        then m_C.{i,j}\n",
+    "        else 0.);;\n",
+    "        \n",
+    "let occ = occ_m_C m_C toto;;"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -2057,7 +2073,7 @@
     "    in\n",
     "    let m_new_m_C , critere_D = new_m_C m_C  methode (* Fonction -> constante *)\n",
     "    in\n",
-    "    let diff = prev_critere_D -. critere_D\n",
+    "    let diff = prev_critere_D -. critere_D +. 1.\n",
     "   \n",
     "in\n",
     "\n",
@@ -2080,7 +2096,7 @@
     "(* Calcul *)\n",
     "(* Fonction / Matrice des coef / Méthode(\"Boys\" ou \"ER\") / Pas(=< 1.) / Nombre d'itérations max / \n",
     "0. (valeur de D pour initier la boucle) / critère de convergence sur D*)\n",
-    "final_m_C m_C \"ER\" 1. 100  0. 10e-12;;"
+    "final_m_C m_C \"boys\" 1. 3  0. 10e-7;;"
    ]
   },
   {
@@ -2088,7 +2104,21 @@
    "execution_count": null,
    "metadata": {},
    "outputs": [],
-   "source": []
+   "source": [
+    "let new_m_C = final_m_C occ \"ER\" 1. 50  0. 10e-15;;\n",
+    "let m_alpha = f_alpha new_m_C;;"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "m_alpha_d \"Boys\" new_m_C;;\n",
+    "d_boys m_C;;\n",
+    "d_boys new_m_C;;"
+   ]
   },
   {
    "cell_type": "markdown",