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Work : boucle avec cc et modif pour matrice non carrées

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This commit is contained in:
Yann Damour 2020-05-13 15:46:48 +02:00
parent 91c04c99c6
commit 35275f7673
1 changed files with 36 additions and 47 deletions
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@ -161,7 +161,7 @@
},
"outputs": [],
"source": [
"(*\n",
"\n",
"let xyz_string = \n",
"\"3\n",
"Water\n",
@ -169,7 +169,7 @@
"H -0.756950272703377558 0. -0.585882234512562827\n",
"H 0.756950272703377558 0. -0.585882234512562827\n",
"\"\n",
" *) "
" "
]
},
{
@ -204,7 +204,7 @@
"outputs": [],
"source": [
"(* Fonction création chaîne linéaire de n H *)\n",
"\n",
"(*\n",
"let xyz d n = \n",
" let accu = \"\"\n",
" in\n",
@ -220,7 +220,8 @@
" accu\n",
" in string_of_int(n) ^ \"\\nH\" ^ string_of_int(n) ^ \"\\n\" ^ toto accu d n;;\n",
" \n",
"let xyz_string = xyz 1.8 4;;"
"let xyz_string = xyz 1.8 4;;\n",
"*)"
]
},
{
@ -251,7 +252,8 @@
},
"outputs": [],
"source": [
"let basis_string = \n",
"(*let basis_string = \n",
"\n",
"\"\n",
"HYDROGEN\n",
"S 6\n",
@ -264,11 +266,12 @@
"\n",
"\"\n",
"\n",
"*)\n",
"\n",
"\n",
"\n",
"(*\n",
"let basis_string = \"\n",
"let basis_string = \n",
"\"\n",
"HYDROGEN\n",
"S 4\n",
"1 1.301000E+01 1.968500E-02\n",
@ -312,9 +315,7 @@
"1 2.753000E-01 1.000000E+00\n",
"D 1\n",
"1 1.185000E+00 1.0000000\n",
"\n",
"\"\n",
"*)"
"\""
]
},
{
@ -1536,7 +1537,7 @@
"let f_alpha m_C =\n",
"\n",
" (* Fonction de calcul de toutes les intégrales B_12 -> Matrice, dépend de m_C *)\n",
" let m_b12 = Mat.init_cols n_ao n_ao (fun i j -> \n",
" let m_b12 = Mat.init_cols n_mo n_mo (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",
@ -1544,21 +1545,21 @@
"\n",
" in\n",
" (* Fonction de calcul de toutes les intégrales A_12 -> Matrice, dépend de m_C *)\n",
" let m_a12 = Mat.init_cols n_ao n_ao (fun i j ->\n",
" let m_a12 = Mat.init_cols n_mo n_mo (fun i j ->\n",
" integral_general (fun a b e f i j -> m_C.{a,i} *. m_C.{b,j} *. 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",
" ) i j\n",
" )\n",
"in\n",
"Mat.init_cols n_ao n_ao ( fun i j -> \n",
"Mat.init_cols n_mo n_mo ( fun i j -> \n",
" if i= j \n",
" then 0. \n",
" else 0.25 *. (acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.)))));;\n",
"\n",
"(*********************)\n",
"\n",
"f_alpha m_C;; "
"f_alpha m_C;; "
]
},
{
@ -1570,11 +1571,11 @@
"(* Calcul de D -> critère à maximiser dans ER*)\n",
"let s_D m_C = \n",
" let v_D = \n",
" let m_D = Mat.init_cols n_ao n_ao (fun i j ->\n",
" let m_D = Mat.init_cols n_mo n_mo (fun i j ->\n",
" integral_general (fun a b e f i j -> m_C.{a,i} *. m_C.{b,i} *. m_C.{e,i} *. m_C.{f,i} \n",
" ) i j\n",
" )\n",
" in Vec.init n_ao ( fun i -> m_D.{i,i} )\n",
" in Vec.init n_mo ( fun i -> m_D.{i,i} )\n",
" in Vec.sum v_D ;;\n",
"\n",
"(******************)\n",
@ -1605,19 +1606,19 @@
" in \n",
"\n",
" let m_b12= \n",
" let b12 g = Mat.init_cols n_ao n_ao ( fun i j ->\n",
" let b12 g = Mat.init_cols n_mo n_mo ( 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",
" let a12 g = Mat.init_cols n_mo n_mo ( 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",
" Mat.init_cols n_mo n_mo ( fun i j -> \n",
" if i=j \n",
" then 0.\n",
" else 0.25 *. acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n",
@ -1660,7 +1661,7 @@
" (*Util.debug_matrix \"phi_z2_phi\" phi_z2_phi;*)\n",
" \n",
" let v_D_boys = \n",
" Vec.init n_ao ( fun i -> phi_x2_phi.{i,i} +. phi_y2_phi.{i,i} +. phi_z2_phi.{i,i})\n",
" Vec.init n_mo ( fun i -> phi_x2_phi.{i,i} +. phi_y2_phi.{i,i} +. phi_z2_phi.{i,i})\n",
"\n",
"in\n",
"Vec.sum v_D_boys;;\n",
@ -1751,7 +1752,7 @@
" \n",
" if n_rec_alpha == 0 \n",
" then m_alpha \n",
" else Mat.init_cols n_ao n_ao (fun i j -> \n",
" else Mat.init_cols n_mo n_mo (fun i j -> \n",
" if (m_alpha.{i,j}) > (3.14 /. 2.) \n",
" then (m_alpha.{i,j} -. ( 3.14 /. 2.))\n",
" else if m_alpha.{i,j} < -. 3.14 /. 2.\n",
@ -1783,7 +1784,7 @@
" let indice_jj = \n",
" let max = max_element3 alpha_m (* Fonction -> constante *)\n",
" in\n",
" (max - 1) / n_ao +1\n",
" (max - 1) / n_mo +1\n",
" in\n",
" \n",
" (* Valeur du alpha max*)\n",
@ -1809,10 +1810,9 @@
"\n",
"(*************************)\n",
"\n",
"(*\n",
"\n",
"let m_alpha = f_alpha m_C;;\n",
"new_m_alpha m_alpha 3;;\n",
"*)"
"new_m_alpha m_alpha 3;;\n"
]
},
{
@ -1964,9 +1964,9 @@
"(* 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 epsilon n prev_norme_alpha prev_critere_D =\n",
"let rec final_m_C m_C methode epsilon n prev_critere_D cc=\n",
"\n",
" (*Printf.printf \"%i\\n%!\" n;*)\n",
" Printf.printf \"%i\\n%!\" n;\n",
"\n",
" (*Util.debug_matrix \"m_C\" m_C;*)\n",
"\n",
@ -1993,7 +1993,7 @@
" let norme_alpha = norme m_alpha\n",
" in\n",
" \n",
" (*Printf.printf \"%f\\n%!\" norme_alpha;*)\n",
" Printf.printf \"%f\\n%!\" norme_alpha;\n",
" \n",
" (*Util.debug_matrix \"m_alpha\" m_alpha;*)\n",
"\n",
@ -2051,34 +2051,22 @@
" (*Util.debug_matrix \"m_interm\" m_interm;*)\n",
" \n",
" (* Matrice après rotation *)\n",
" ( Mat.add m_Psi_tilde m_interm, norme_alpha, critere_D)\n",
" ( Mat.add m_Psi_tilde m_interm, critere_D)\n",
" in\n",
" let m_new_m_C , norme_alpha , critere_D = new_m_C m_C methode (* 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\n",
" \n",
" (*if epsilon <= 0.05\n",
" then 0.1\n",
" else if norme_alpha <= 0.0001 && epsilon >= 0.2\n",
" then epsilon -. 0.2\n",
" else if norme_alpha <= 0.001 && epsilon >= 0.1\n",
" then epsilon -. 0.1\n",
" else if norme_alpha <= 0.01 && epsilon >= 0.05\n",
" then epsilon -. 0.05\n",
" else epsilon *)\n",
" \n",
" \n",
" \n",
"in\n",
"Printf.printf \"%f %f %f %f\\n%!\" epsilon prev_norme_alpha norme_alpha diff;\n",
"\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",
"if diff**2. < 0.000001**2.\n",
"if diff**2. < cc**2.\n",
" then m_new_m_C\n",
" else\n",
"\n",
"final_m_C m_new_m_C methode epsilon (n-1) norme_alpha critere_D ;;"
"final_m_C m_new_m_C methode epsilon (n-1) critere_D cc;;"
]
},
{
@ -2088,8 +2076,9 @@
"outputs": [],
"source": [
"(* Calcul *)\n",
"(* Fonction Matrice des coef Méthode(\"Boys\" ou \"ER\") Pas(=< 1.) Nombre d'itérations *)\n",
"final_m_C m_C \"ER\" 1. 100 10. 0.;;"
"(* 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. 1 0. 10e-7;;"
]
},
{