From 46fbf660b35e1ddde9591d3b2feeb60f9da31714 Mon Sep 17 00:00:00 2001
From: yann <yann.damour@hotmail.fr>
Date: Tue, 12 May 2020 10:55:33 +0200
Subject: [PATCH] Work : nettoyage

---
 Work.ipynb | 378 +----------------------------------------------------
 1 file changed, 7 insertions(+), 371 deletions(-)

diff --git a/Work.ipynb b/Work.ipynb
index ac6b513..23772b9 100644
--- a/Work.ipynb
+++ b/Work.ipynb
@@ -1065,57 +1065,6 @@
     "$< \\phi_i | r | \\phi_i > = < \\phi_i | x | \\phi_i > + < \\phi_i | y | \\phi_i > + < \\phi_i | z | \\phi_i >$\n"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(*\n",
-    "(* Fonction calcul alpha Boys *)\n",
-    "\n",
-    "let n_ao = Mat.dim1 m_C ;;\n",
-    "let n_mo = Mat.dim2 m_C ;;\n",
-    "\n",
-    "let multipoles = \n",
-    "      AOBasis.multipole ao_basis;;\n",
-    "\n",
-    "let m_alpha_boys multipoles = \n",
-    "\n",
-    "    let phi_x_phi =\n",
-    "          Multipole.matrix_x multipoles \n",
-    "          |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef \n",
-    "    in    \n",
-    "    let phi_y_phi =\n",
-    "          Multipole.matrix_y multipoles \n",
-    "          |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef \n",
-    "    in\n",
-    "    let phi_z_phi =\n",
-    "          Multipole.matrix_y multipoles \n",
-    "          |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef\n",
-    "    in      \n",
-    "\n",
-    "    let m_b12= \n",
-    "        let b12 g =  Mat.init_cols n_ao n_ao ( fun i j ->\n",
-    "                                            (g.{i,i} -. g.{j,j}) *. g.{i,j})\n",
-    "\n",
-    "        in                                \n",
-    "        Mat.add (b12 phi_x_phi) ( Mat.add (b12 phi_y_phi) (b12 phi_z_phi))\n",
-    "    in \n",
-    "    let m_a12 =\n",
-    "        let a12 g  = Mat.init_cols n_ao n_ao ( fun i j -> \n",
-    "                        g.{i,j} *. g.{i,j} -. 0.25 *. (g.{i,i} -. g.{j,j} *. g.{i,i} -. g.{j,j}))\n",
-    "        in\n",
-    "        Mat.add (a12 phi_x_phi) ( Mat.add (a12 phi_y_phi) (a12 phi_z_phi))\n",
-    "    in\n",
-    "    Mat.init_cols n_ao n_ao ( fun i j ->\n",
-    "        0.25 *. asin(m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n",
-    "\n",
-    "\n",
-    "m_alpha_boys multipoles;;\n",
-    "*)"
-   ]
-  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -1706,12 +1655,7 @@
     "\n",
     "(****************************)\n",
     "\n",
-    "f_alpha_boys m_C;;\n",
-    "\n",
-    "let phi_x_phi =\n",
-    "          Multipole.matrix_x multipoles \n",
-    "          |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef ;;\n",
-    "          "
+    "f_alpha_boys m_C;;"
    ]
   },
   {
@@ -1757,78 +1701,6 @@
     "d_boys m_C;;"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(* Test méthode de calcul de alpha *)\n",
-    "let calcul_alpha_2 methode = \n",
-    "\n",
-    "let alpha_boys = f_alpha_boys m_C\n",
-    "in\n",
-    "let alpha_er = f_alpha m_C\n",
-    "in\n",
-    "let alpha methode =\n",
-    "    match methode with \n",
-    "        | \"Boys\"\n",
-    "        | \"boys\" -> alpha_boys\n",
-    "        | \"ER\"\n",
-    "        | \"er\" -> alpha_er\n",
-    "        | _ -> invalid_arg \"Unknown method, please enter Boys or ER\"\n",
-    "\n",
-    "in \n",
-    "alpha methode;;\n",
-    "\n",
-    "(*************************)\n",
-    "\n",
-    "(*\n",
-    "calcul_alpha_2 \"ER\" ;;\n",
-    "calcul_alpha_2 \"Boys\" ;;\n",
-    "let methode = \"ER\";;\n",
-    "let m_alpha = calcul_alpha_2 methode;;\n",
-    "*)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(* Test méthode de calcul du critère de convergence *)\n",
-    "let calcul_cc methode = \n",
-    "\n",
-    "let b_boys = d_boys m_C\n",
-    "in\n",
-    "let d_er = s_D m_C\n",
-    "in\n",
-    "let cc methode =\n",
-    "    match methode with \n",
-    "        | \"Boys\"\n",
-    "        | \"boys\" -> b_boys\n",
-    "        | \"ER\"\n",
-    "        | \"er\" -> d_er\n",
-    "        | _ -> invalid_arg \"Unknown method, please enter Boys or ER\"\n",
-    "\n",
-    "in \n",
-    "cc methode;;\n",
-    "\n",
-    "(*************************)\n",
-    "\n",
-    "(*\n",
-    "calcul_cc \"boys\";;\n",
-    "*)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -2117,6 +1989,7 @@
     "    (* Fonction de calcul de la nouvelle matrice de coef après rotation d'un angle alpha *)\n",
     "    let new_m_C m_C methode =\n",
     "       \n",
+    "        (* Fonction de pattern matching en fonction de la méthode *)\n",
     "        let alphad = m_alpha_d methode m_C \n",
     "        in\n",
     "        \n",
@@ -2204,15 +2077,6 @@
     "final_m_C m_C \"ER\" 1;;"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "final_m_C m_C \"Boys\" 10;;"
-   ]
-  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -2226,6 +2090,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
+    "(* Ancienne boucle\n",
+    "\n",
     "(* Localisation de Edminstion *)\n",
     "let n_rec_alpha = 10;;\n",
     "(* Calcul de la nouvelle matrice des coefficient après n rotation d'orbitales *)\n",
@@ -2312,7 +2178,9 @@
     "(*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 (n-1);;"
+    "final_m_C m_new_m_C (n-1);;\n",
+    "\n",
+    "*)"
    ]
   },
   {
@@ -2325,13 +2193,6 @@
     "final_m_C m_C 10;;"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -2826,83 +2687,6 @@
     "*)"
    ]
   },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### test"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(*Test critère de convergence -> norme de alpha *)\n",
-    "\n",
-    "let norme m_alpha =\n",
-    "    let vec_alpha = \n",
-    "        Mat.as_vec m_alpha\n",
-    "    in\n",
-    "    let vec2_alpha = \n",
-    "        Vec.sqr vec_alpha\n",
-    "    in\n",
-    "    let norme2 = Vec.sum vec2_alpha\n",
-    "in\n",
-    "sqrt(norme2);;\n",
-    "\n",
-    "\n",
-    "norme m_alpha;;"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(* Test choix méthode *)\n",
-    "type localisation = \n",
-    "    | Boys\n",
-    "    | Edminston \n",
-    "\n",
-    "let toto localisation = \n",
-    "    match localisation with \n",
-    "    | Boys ->  1. +. 1.\n",
-    "    | Edminston ->  1. +. 2.;;\n",
-    "\n",
-    "\n",
-    "toto Boys ;;\n",
-    "\n",
-    "\n",
-    "let titi lo=\n",
-    "if lo=\"Boys\" then 1. else 2.;;\n",
-    "titi \"Boys\";;\n",
-    "\n",
-    "\n",
-    "let alpha localisation toto = \n",
-    "if localisation = 1 \n",
-    "then \n",
-    "\n",
-    "else \n",
-    "\n"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Boys"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -2910,147 +2694,6 @@
     "# OLD ->"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "\n",
-    "let ee_ints = AOBasis.ee_ints ao_basis;;\n",
-    "let m_C = MOBasis.mo_coef mo_basis;;\n",
-    "let n_ao = Mat.dim1 m_C ;;\n",
-    "\n",
-    "let sum a = \n",
-    "  Array.fold_left (fun accu x -> accu +. x) 0. a\n",
-    ";;\n",
-    "\n",
-    "let i = 1;;\n",
-    "let j = 2;;\n",
-    " (*Calcul des intégrales*)  \n",
-    "let integral_general g i j =\n",
-    "Array.map (fun a ->\n",
-    "   let v = \n",
-    "    Array.map (fun b ->\n",
-    "        let u = \n",
-    "          Array.map (fun e ->\n",
-    "            let t = Array.map (fun f ->\n",
-    "            (g a b e f i j) *. ERI.get_phys ee_ints a e b f\n",
-    "           ) (Util.array_range 1 n_ao)\n",
-    "           in sum t\n",
-    "        ) (Util.array_range 1 n_ao)\n",
-    "        in sum u\n",
-    "    ) (Util.array_range 1 n_ao)\n",
-    "   in  sum v\n",
-    ") (Util.array_range 1 n_ao)\n",
-    "|> sum\n",
-    "\n",
-    "\n",
-    "let func_a12 = \n",
-    "   integral_general (fun a b e f i j ->\n",
-    "       m_C.{a,i} *. m_C.{b,i}  *. 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",
-    "   )\n",
-    "\n",
-    "\n",
-    "let func_b12 = \n",
-    "   integral_general (fun a b e f i j ->\n",
-    "       ( m_C.{a,i} *. m_C.{b,i} -. m_C.{a,j} *. m_C.{b,j} )  *. m_C.{e,i} *. m_C.{f,j}\n",
-    "   )\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "let i =1;;\n",
-    "let j = 2;;\n",
-    "let b12 = \n",
-    "   integral_general (fun a b e f i j ->\n",
-    "                ( m_C.{a,i} *. m_C.{b,i} -. m_C.{a,j} *. m_C.{b,j} )  *. m_C.{e,i} *. m_C.{f,j}\n",
-    "   )"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(*Calcul de alpha*)\n",
-    "let alpha = asin(func_b12 /. sqrt((func_a12)**2. +. (func_b12)**2.));;"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "(*Matrice b12*)\n",
-    "\n",
-    "let m_b12 = Mat.init_cols 10 10 (fun i j -> \n",
-    "integral_general (fun a b e f i j ->\n",
-    "                ( m_C.{a,i} *. m_C.{b,i} -. m_C.{a,j} *. m_C.{b,j} )  *. m_C.{e,i} *. m_C.{f,j}\n",
-    "   ) i j\n",
-    "   )\n",
-    "\n",
-    "let vec_test = Mat.as_vec m_b12\n",
-    "|> iamax;;\n",
-    "\n",
-    "   \n",
-    "let test = Mat.max2 m_b12;;"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "$\\langle \\phi_i \\phi_j | \\phi_i \\phi_j \\rangle =\n",
-    "\\sum_a c_{ai} \\langle \\chi_a \\phi_j | \\phi_i \\phi_j \\rangle =\n",
-    "\\sum_a \\sum_b c_{ai} c_{bj} \\langle \\chi_a \\chi_b | \\phi_i \\phi_j \\rangle =$\n",
-    "$\\left(\\sum_a c_{ai} \\sum_b \\left(c_{bj} \\sum_e \\left(c_{ei} \\sum_f \\left(c_{fj} \\langle \\chi_a \\chi_b | \\chi_e \\chi_f \\rangle \\right)\\right)\\right)\\right) =$\n",
-    "$\\sum_a \\sum_b \\sum_e \\sum_f \\left( c_{ai} c_{bj} c_{ei} c_{fj} \\langle \\chi_a \\chi_b | \\chi_e \\chi_f \\rangle \\right) $"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "$\\phi_i ^2 = \\left( \\sum_a c_{ai} \\chi_a \\right)^2$\n",
-    "$= \\sum_a c_{ai} \\sum_b c_{bi} \\chi_a \\chi_b$"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "$\\phi_i ^2 - \\phi_j ^2 = \\left( \\sum_a c_{ai} \\chi_a \\right)^2 - \\left( \\sum_a c_{aj} \\chi_a \\right)^2$\n",
-    "$= \\sum_a c_{ai} \\sum_b c_{bi} \\chi_a \\chi_b - \\sum_a c_{aj} \\sum_b c_{bj} \\chi_a \\chi_b$"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "$[\\phi_i ^2 - \\phi_j ^2 | \\phi_i \\phi_j ] = [\\left( \\sum_a c_{ai} \\chi_i \\right)^2 - \\left( \\sum_a c_{aj} \\chi_j \\right)^2| \\phi_i \\phi_j ] $\n",
-    "$= \\sum_a c_{ai} \\sum_b c_{bi} [\\chi_a \\chi_b| \\phi_i \\phi_j ]  - \\sum_a c_{aj} \\sum_b c_{bj} [ \\chi_a \\chi_b| \\phi_i \\phi_j ] $\n",
-    "$= \\left(\\sum_a c_{ai} \\sum_b c_{bi}  - \\sum_a c_{aj} \\sum_b c_{bj} \\right) [ \\chi_a \\chi_b| \\phi_i \\phi_j ] $\n",
-    "$= \\left(\\sum_a c_{ai} \\sum_b c_{bi}  - \\sum_a c_{aj} \\sum_b c_{bj} \\right) \\sum_e \\sum_f c_{ei} c_{fj} [ \\chi_a \\chi_b| \\chi_e \\chi_f ] $"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "$\\langle \\phi_i | x | \\phi_j \\rangle$\n",
-    "$=\\langle \\sum_a c_{ia} \\chi_a | x | \\sum_b c_{jb} \\chi_b\\rangle$\n",
-    "$=\\sum_a \\sum_b c_{jb} c_{ia} \\langle  \\chi_a | x | \\chi_b\\rangle$"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -3060,13 +2703,6 @@
     "let ints = MOBasis.ee_ints mo_basis in\n",
     "ERI.get_phys ints 1 2 1 2;;"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {