Work : correction m_R et calcul de D, correction pattern match ER
This commit is contained in:
parent
2fe18f3914
commit
9af99117c1
88
Work.ipynb
88
Work.ipynb
@ -1024,13 +1024,13 @@
|
||||
"$A^r_{12} = \\langle \\phi_1 | \\bar r | \\phi_2 \\rangle $\n",
|
||||
"$*\\langle \\phi_1 | \\bar r | \\phi_2 \\rangle $\n",
|
||||
"$- \\frac {1}{4}(\\langle \\phi_1 | \\bar r | \\phi_1 \\rangle $\n",
|
||||
"$- \\langle \\phi_2 | \\bar r | \\phi_2 \\rangle * \\langle \\phi_1 | \\bar r | \\phi_1 \\rangle$\n",
|
||||
"$- \\langle \\phi_2 | \\bar r | \\phi_2 \\rangle . \\langle \\phi_1 | \\bar r | \\phi_1 \\rangle$\n",
|
||||
"$- \\langle \\phi_2 | \\bar r | \\phi_2 \\rangle)$\n",
|
||||
"\n",
|
||||
"Et \n",
|
||||
"\n",
|
||||
"$B^r_{12} = (\\langle \\phi_1 | \\bar r | \\phi_1 \\rangle - \\langle \\phi_2 | \\bar r | \\phi_2 \\rangle)$\n",
|
||||
"$ * \\langle \\phi_1 | \\bar r | \\phi_2 \\rangle $\n",
|
||||
"$ . \\langle \\phi_1 | \\bar r | \\phi_2 \\rangle $\n",
|
||||
"\n",
|
||||
"Avec \n",
|
||||
"\n",
|
||||
@ -1038,7 +1038,7 @@
|
||||
"\n",
|
||||
"$B^r_{12}=B^x_{12} + B^y_{12} + B^z_{12}$\n",
|
||||
"\n",
|
||||
"Et le critère à minimiser est :\n",
|
||||
"Et le critère à maximiser est :\n",
|
||||
"\n",
|
||||
"$D= \\sum_i < \\phi_i | r | \\phi_i >$\n",
|
||||
"\n",
|
||||
@ -1491,6 +1491,7 @@
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"(* Fonction de calcul de tous les alpha ER -> Matrice, dépend de m_a12, m_b12 qui dépendent de m_C *)\n",
|
||||
"(*\n",
|
||||
"let f_alpha m_C =\n",
|
||||
"\n",
|
||||
" let n_mo = Mat.dim2 m_C in\n",
|
||||
@ -1573,7 +1574,8 @@
|
||||
"\n",
|
||||
"(*********************)\n",
|
||||
"\n",
|
||||
"f_alpha m_C;;\n"
|
||||
"f_alpha m_C;;\n",
|
||||
"*)"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -1722,20 +1724,18 @@
|
||||
" (Mat.init_cols n_mo n_mo ( fun i j ->\n",
|
||||
" if i= j then 0.\n",
|
||||
" else 0.25 *. (acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2. ))))\n",
|
||||
" ),v_d);;\n",
|
||||
" ),Vec.sum v_d);;\n",
|
||||
"\n",
|
||||
"(*********************)\n",
|
||||
"\n",
|
||||
"f_alpha m_C;;\n",
|
||||
"(*\n",
|
||||
"let m_alpha , s_D = f_alpha m_C;;\n",
|
||||
"\n",
|
||||
"let m_alpha , v_d = f_alpha m_C;;\n",
|
||||
"*)\n",
|
||||
"\n",
|
||||
"\n",
|
||||
"let s_D m_C = \n",
|
||||
"Vec.sum v_d ;;\n",
|
||||
"\n",
|
||||
"\n",
|
||||
"s_D m_C;;\n"
|
||||
"\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -1790,7 +1790,7 @@
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"\n",
|
||||
"(*\n",
|
||||
"(* Calcul de D -> critère à maximiser dans ER*)\n",
|
||||
"let s_D m_C = \n",
|
||||
" let v_D = \n",
|
||||
@ -1809,7 +1809,8 @@
|
||||
" ) i j\n",
|
||||
" );;\n",
|
||||
"let toto = s_D m_C;;\n",
|
||||
"toto *. 6.;;\n"
|
||||
"toto *. 6.;;\n",
|
||||
"*)"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -1922,10 +1923,12 @@
|
||||
" in\n",
|
||||
" let d_boys = d_boys m_C\n",
|
||||
" in\n",
|
||||
" let alpha_er = f_alpha m_C\n",
|
||||
" let alpha_er , d_er = f_alpha m_C\n",
|
||||
" in\n",
|
||||
" (*let alpha_er = mat_alpha m_C\n",
|
||||
" in\n",
|
||||
" let d_er = s_D m_C\n",
|
||||
" in\n",
|
||||
" in*)\n",
|
||||
" let alpha methode =\n",
|
||||
" match methode with \n",
|
||||
" | \"Boys\"\n",
|
||||
@ -2045,10 +2048,11 @@
|
||||
" else new_m_alpha alpha_m m_C (n_rec_alpha-1);;\n",
|
||||
"\n",
|
||||
"(*************************)\n",
|
||||
"\n",
|
||||
"(*\n",
|
||||
"let m_alpha = f_alpha m_C\n",
|
||||
"let alphaij = new_m_alpha m_alpha m_C 3;;\n",
|
||||
"alphaij.alpha_max;;\n"
|
||||
"alphaij.alpha_max;;\n",
|
||||
"*)"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -2057,43 +2061,21 @@
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"let f_id loc_deloc =\n",
|
||||
" let id_loc = Mat.identity 2\n",
|
||||
" in \n",
|
||||
" let id_deloc = Mat.init_cols 2 2 (fun i j -> \n",
|
||||
" if i = j \n",
|
||||
" then -.1.\n",
|
||||
" else 0. )\n",
|
||||
" in\n",
|
||||
" let toto loc_deloc = \n",
|
||||
" match loc_deloc with \n",
|
||||
" | \"loc\" -> id_loc\n",
|
||||
" | \"deloc\" -> id_deloc\n",
|
||||
" | _ -> invalid_arg \"Unknown method, please enter loc or deloc\"\n",
|
||||
" \n",
|
||||
"in toto loc_deloc;;\n",
|
||||
"\n",
|
||||
"f_id \"deloc\";;\n",
|
||||
"\n",
|
||||
"(* Matrice de rotation 2 par 2 *)\n",
|
||||
"let f_R alpha loc_deloc =\n",
|
||||
" let m_id = f_id loc_deloc\n",
|
||||
" in\n",
|
||||
" let m_R = \n",
|
||||
"let f_R alpha =\n",
|
||||
" Mat.init_cols 2 2 (fun i j -> \n",
|
||||
" if i=j \n",
|
||||
" then cos alpha\n",
|
||||
" else if i>j \n",
|
||||
" then sin alpha \n",
|
||||
" else -. sin alpha )\n",
|
||||
" in gemm m_id m_R;;\n",
|
||||
"\n",
|
||||
"(*************************)\n",
|
||||
"\n",
|
||||
"\n",
|
||||
"(*\n",
|
||||
"let alpha = alphaij.alpha_max;; (* Fonction -> constante *) \n",
|
||||
"f_R alpha \"loc\";;\n",
|
||||
"f_R alpha \"deloc\";;\n"
|
||||
"f_R alpha;;\n",
|
||||
"*)\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -2181,7 +2163,9 @@
|
||||
" in\n",
|
||||
" let n_ao = Mat.dim1 m_C\n",
|
||||
" in\n",
|
||||
" Printf.printf \"%i %i\\n\" n_mo n_ao;\n",
|
||||
" \n",
|
||||
" (*Printf.printf \"%i %i\\n\" n_mo n_ao;*)\n",
|
||||
" \n",
|
||||
"Mat.init_cols n_ao n_mo (fun i j -> \n",
|
||||
" if j=indice_i \n",
|
||||
" then m_Ksi.{i,1}\n",
|
||||
@ -2298,7 +2282,7 @@
|
||||
"(* Localisation de Edminstion ou de Boys *)\n",
|
||||
"\n",
|
||||
"(* Calcul de la nouvelle matrice des coefficient après n rotation d'orbitales *)\n",
|
||||
"let rec final_m_C m_C methode loc_deloc epsilon n prev_critere_D cc=\n",
|
||||
"let rec final_m_C m_C methode epsilon n prev_critere_D cc=\n",
|
||||
"\n",
|
||||
" Printf.printf \"%i\\n%!\" n;\n",
|
||||
"\n",
|
||||
@ -2309,7 +2293,7 @@
|
||||
" else\n",
|
||||
" \n",
|
||||
" (* Fonction de calcul de la nouvelle matrice de coef après rotation d'un angle alpha *)\n",
|
||||
" let new_m_C m_C methode loc_deloc =\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",
|
||||
@ -2352,10 +2336,10 @@
|
||||
" (*Printf.printf \"%i %i\\n%!\" indice_i indice_j;*)\n",
|
||||
" \n",
|
||||
" (* Matrice de rotation *)\n",
|
||||
" let m_R = f_R alpha loc_deloc (* Fonction -> constante *)\n",
|
||||
" let m_R = f_R alpha (* Fonction -> constante *)\n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" Util.debug_matrix \"m_R\" m_R;\n",
|
||||
" (*Util.debug_matrix \"m_R\" m_R;*)\n",
|
||||
"\n",
|
||||
" (* Matrice qui va subir la rotation *)\n",
|
||||
" let m_Ksi = f_Ksi indice_i indice_j m_C (* Fonction -> constante *)\n",
|
||||
@ -2390,7 +2374,7 @@
|
||||
" (* Matrice après rotation *)\n",
|
||||
" ( Mat.add m_Psi_tilde m_interm, critere_D)\n",
|
||||
" in\n",
|
||||
" let m_new_m_C , critere_D = new_m_C m_C methode loc_deloc(* Fonction -> constante *)\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 +. 1.\n",
|
||||
" \n",
|
||||
@ -2403,7 +2387,7 @@
|
||||
" then m_new_m_C\n",
|
||||
" else\n",
|
||||
"\n",
|
||||
"final_m_C m_new_m_C methode loc_deloc epsilon (n-1) critere_D cc;;"
|
||||
"final_m_C m_new_m_C methode epsilon (n-1) critere_D cc;;"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -2415,7 +2399,7 @@
|
||||
"(* Calcul *)\n",
|
||||
"(* Fonction / Matrice des coef / Méthode(\"Boys\" ou \"ER\") / Localisation ou non (\"loc\" ou \"deloc\"/ Pas(<=1.) / Nombre d'itérations max / \n",
|
||||
"0. (valeur de D pour initier la boucle) / critère de convergence sur D*)\n",
|
||||
"let new_m = final_m_C m_C \"ER\" \"loc\" 1. 5 0. 10e-7;;\n"
|
||||
"let new_m = final_m_C m_C \"ER\" 1. 5 0. 10e-7;;\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
@ -2424,7 +2408,7 @@
|
||||
"metadata": {},
|
||||
"outputs": [],
|
||||
"source": [
|
||||
"final_m_C new_m \"ER\" \"deloc\" 1. 5 0. 10e-7;;\n"
|
||||
"final_m_C new_m \"ER\" 1. 5 0. 10e-7;;\n"
|
||||
]
|
||||
},
|
||||
{
|
||||
|
||||
Loading…
Reference in New Issue
Block a user