Work : suppression contenu inutile
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Work.ipynb
251
Work.ipynb
@ -1308,100 +1308,6 @@
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"let pi = 3.14159265358979323846264338;;\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Fonction de calcul de tous les alpha ER -> Matrice, dépend de m_a12, m_b12 qui dépendent de m_C *)\n",
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"(*\n",
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"let f_alpha m_C =\n",
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"\n",
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" let n_mo = Mat.dim2 m_C in\n",
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" let t0 = Sys.time () in\n",
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" \n",
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" let m_b12 = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
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" let m_a12 = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
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" \n",
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" (* Tableaux temporaires *)\n",
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" let m_pqr =\n",
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" Bigarray.(Array3.create Float64 fortran_layout n_ao n_ao n_ao)\n",
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" in\n",
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" let m_qr_i = Mat.create (n_ao*n_ao) n_mo in\n",
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" let m_ri_j = Mat.create (n_ao*n_mo) n_mo in\n",
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" let m_ij_k = Mat.create (n_mo*n_mo) n_mo in\n",
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" \n",
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" Array.iter (fun s ->\n",
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" (* Grosse boucle externe sur s *)\n",
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" Array.iter (fun r ->\n",
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" Array.iter (fun q ->\n",
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" Array.iter (fun p ->\n",
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" m_pqr.{p,q,r} <- ERI.get_phys ee_ints p q r s\n",
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" ) (Util.array_range 1 n_ao)\n",
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" ) (Util.array_range 1 n_ao)\n",
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" ) (Util.array_range 1 n_ao);\n",
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" \n",
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" (* Conversion d'un tableau a 3 indices en une matrice nao x nao^2 *)\n",
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" let m_p_qr =\n",
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" Bigarray.reshape (Bigarray.genarray_of_array3 m_pqr) [| n_ao ; n_ao*n_ao |]\n",
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" |> Bigarray.array2_of_genarray\n",
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" in\n",
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" \n",
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" let m_qr_i =\n",
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" (* (qr,i) = <i r|q s> = \\sum_p <p r | q s> C_{pi} *)\n",
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" gemm ~transa:`T ~c:m_qr_i m_p_qr m_C\n",
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" in\n",
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" \n",
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" let m_q_ri =\n",
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" (* Transformation de la matrice (qr,i) en (q,ri) *)\n",
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" Bigarray.reshape_2 (Bigarray.genarray_of_array2 m_qr_i) n_ao (n_ao*n_mo)\n",
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" in\n",
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" \n",
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" let m_ri_j =\n",
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" (* (ri,j) = <i r | j s> = \\sum_q <i r | q s> C_{bj} *)\n",
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" gemm ~transa:`T ~c:m_ri_j m_q_ri m_C\n",
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" in\n",
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" \n",
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" let m_r_ij =\n",
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" (* Transformation de la matrice (ri,j) en (r,ij) *)\n",
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" Bigarray.reshape_2 (Bigarray.genarray_of_array2 m_ri_j) n_ao (n_mo*n_mo)\n",
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" in\n",
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" \n",
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" let m_ij_k =\n",
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" (* (ij,k) = <i k | j s> = \\sum_r <i r | j s> C_{rk} *)\n",
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" gemm ~transa:`T ~c:m_ij_k m_r_ij m_C\n",
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" in\n",
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" \n",
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" let m_ijk =\n",
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" (* Transformation de la matrice (ei,j) en (e,ij) *)\n",
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" Bigarray.reshape (Bigarray.genarray_of_array2 m_ij_k) [| n_mo ; n_mo ; n_mo |]\n",
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" |> Bigarray.array3_of_genarray\n",
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" in\n",
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" \n",
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" Array.iter (fun j ->\n",
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" Array.iter (fun i ->\n",
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" m_b12.{i,j} <- m_b12.{i,j} +. m_C.{s,j} *. (m_ijk.{i,i,i} -. m_ijk.{j,i,j});\n",
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" m_a12.{i,j} <- m_a12.{i,j} +. m_ijk.{i,i,j} *. m_C.{s,j} -.\n",
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" 0.25 *. ( (m_ijk.{i,i,i} -. m_ijk.{j,i,j}) *. m_C.{s,i} +.\n",
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" (m_ijk.{j,j,j} -. m_ijk.{i,j,i}) *. m_C.{s,j})\n",
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" ) (Util.array_range 1 n_mo)\n",
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" ) (Util.array_range 1 n_mo)\n",
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" ) (Util.array_range 1 n_ao);\n",
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" \n",
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" let t1 = Sys.time () in\n",
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" Printf.printf \"t = %f s\\n%!\" (t1 -. t0);\n",
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" Mat.init_cols n_mo n_mo ( fun i j ->\n",
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" if i= j then 0.\n",
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" else 0.25 *. (acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2. ))))\n",
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" );;\n",
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"\n",
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"(*********************)\n",
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"\n",
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"f_alpha m_C;;\n",
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"*)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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@ -1456,9 +1362,9 @@
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" else 0.25 *. (acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.)))));;\n",
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"\n",
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"(*********************)\n",
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"\n",
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"(*\n",
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"f_alpha m_C;; \n",
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"\n"
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"*)\n"
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]
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},
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{
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@ -1552,89 +1458,9 @@
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" ),Vec.sum v_d);;\n",
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"\n",
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"(*********************)\n",
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"\n",
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"(*\n",
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"f_alpha m_C;;\n",
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"(*\n",
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"let m_alpha , s_D = f_alpha m_C;;\n",
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"\n",
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"*)\n",
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"\n",
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"\n",
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"\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(*\n",
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"(* Fonction de calcul de tous les alpha ER -> Matrice, dépend de m_a12, m_b12 qui dépendent de m_C *)\n",
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"let f_alpha m_C eps=\n",
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" let n_mo = Mat.dim2 m_C\n",
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" in\n",
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" (* Fonction de calcul de toutes les intégrales B_12 -> Matrice, dépend de m_C *)\n",
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" let m_b12 = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
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" let m_a12 = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
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" Array.iter (fun a ->\n",
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" Array.iter (fun b ->\n",
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" let mca = Vec.init n_mo (fun i -> m_C.{a,i} *. m_C.{b,i}) in\n",
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" Array.iter (fun e ->\n",
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" Array.iter (fun f ->\n",
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" let integral = ERI.get_phys ee_ints f b e a in\n",
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" if abs_float integral > eps then\n",
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" Array.iter ( fun i -> \n",
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" let mcei = m_C.{e,i} *. m_C.{f,i} in\n",
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" Array.iter ( fun j -> \n",
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" let x = m_C.{e,i} *. m_C.{f,j} *. integral in\n",
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" let mcaij = ( mca.{i} -. mca.{j} ) in\n",
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" m_b12.{i,j} <- m_b12.{i,j} +. mcaij *. x;\n",
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" m_a12.{i,j} <- m_a12.{i,j} +. m_C.{a,i} *. m_C.{b,j} *. x\n",
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" -. 0.25 *. ( mcei -. m_C.{e,j} *. m_C.{f,j} ) *. mcaij *. integral \n",
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" ) (Util.array_range 1 n_mo)\n",
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" ) (Util.array_range 1 n_mo)\n",
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" ) (Util.array_range 1 n_ao)\n",
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" ) (Util.array_range 1 n_ao)\n",
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" ) (Util.array_range 1 n_ao)\n",
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" ) (Util.array_range 1 n_ao);\n",
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"\n",
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" Mat.init_cols n_mo n_mo ( fun i j -> \n",
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" if i= j then 0. \n",
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" else 0.25 *. (acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.)))));;\n",
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"\n",
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"(*********************)\n",
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"\n",
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"f_alpha m_C 1.e-5;; \n",
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"*)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"(*\n",
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"(* Calcul de D -> critère à maximiser dans ER*)\n",
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"let s_D m_C = \n",
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" let v_D = \n",
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" let n_mo = Mat.dim2 m_C\n",
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" in\n",
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" let m_D = Mat.init_cols n_mo n_mo (fun i j ->\n",
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" 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",
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" ) i j\n",
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" )\n",
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" in Vec.init n_mo ( fun i -> m_D.{i,i} )\n",
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" in Vec.sum v_D ;;\n",
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"\n",
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"(******************)\n",
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"let m_D = Mat.init_cols n_mo n_mo (fun i j ->\n",
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" 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",
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" ) i j\n",
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" );;\n",
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"let toto = s_D m_C;;\n",
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"\n",
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"*)"
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]
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},
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@ -1681,8 +1507,9 @@
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" Vec.sum(Vec.init n_mo ( fun i -> (phi_x_phi.{i,i})**2. +. (phi_y_phi.{i,i})**2. +. (phi_z_phi.{i,i})**2.)));;\n",
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"\n",
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"(****************************)\n",
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"\n",
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"f_alpha_boys m_C;;\n"
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"(*\n",
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"f_alpha_boys m_C;;\n",
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"*)"
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]
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},
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{
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@ -1724,11 +1551,8 @@
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"(*\n",
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"m_alpha_d \"ER\" ;;\n",
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"m_alpha_d \"Boys\" ;;\n",
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"\n",
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"let methode = \"ER\";;\n",
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"\n",
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"let alphad = m_alpha_d methode m_C;;\n",
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"\n",
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"let m_alpha = alphad.m_alpha;;\n",
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"let d = alphad.d;;\n",
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"*)"
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@ -1747,8 +1571,9 @@
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" in\n",
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" let vec2 = Vec.sqr vec_m\n",
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"in sqrt(Vec.sum vec2);;\n",
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" \n",
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"(*\n",
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" \n",
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"(************************) \n",
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" (*\n",
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"norme_alpha m_alpha;;\n",
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"*)"
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]
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@ -1791,7 +1616,7 @@
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" \n",
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" (* indice i du alpha max *)\n",
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" let indice_ii = \n",
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" let max = max_element3 alpha_m (* Fonction -> constante *)\n",
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" let max = max_element3 alpha_m \n",
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" in\n",
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" \n",
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" (*Printf.printf \"%i\\n%!\" max;*)\n",
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@ -1801,7 +1626,7 @@
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" \n",
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" (* indice j du alpha max *)\n",
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" let indice_jj = \n",
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" let max = max_element3 alpha_m (* Fonction -> constante *)\n",
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" let max = max_element3 alpha_m \n",
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" in\n",
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" (max - 1) / n_mo +1\n",
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" in\n",
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@ -1818,7 +1643,7 @@
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" alpha_m.{i,j}\n",
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" \n",
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" in\n",
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" let alpha_max = alpha alpha_m (* Fonction -> constante *)\n",
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" let alpha_max = alpha alpha_m \n",
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" in\n",
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" \n",
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" (*Printf.printf \"%f\\n%!\" alpha_max;*)\n",
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@ -1828,7 +1653,6 @@
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" else new_m_alpha alpha_m m_C (n_rec_alpha-1);;\n",
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"\n",
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"(*************************)\n",
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"\n",
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"(*\n",
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"let m_alpha,d = f_alpha m_C\n",
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"let alphaij = new_m_alpha m_alpha m_C 3;;\n",
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@ -1842,6 +1666,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
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"(* Fonction de pattern matching pour localiser ou délocaliser *)\n",
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"let alpha_v loc_deloc alphaij = \n",
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" let alpha_loc = alphaij.alpha_max\n",
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" in\n",
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@ -1854,7 +1679,6 @@
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" | _ -> invalid_arg \"Unknown method, please enter loc or deloc\" \n",
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"in choice loc_deloc ;;\n",
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"\n",
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"\n",
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"(* Matrice de rotation 2 par 2 *)\n",
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"let f_R alpha =\n",
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" Mat.init_cols 2 2 (fun i j -> \n",
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@ -1865,7 +1689,6 @@
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" else -. sin alpha )\n",
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";;\n",
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"(*************************)\n",
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"\n",
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"(*\n",
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"let alpha = alphaij.alpha_max;; (* Fonction -> constante *) \n",
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"f_R alpha;;\n",
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@ -1886,12 +1709,9 @@
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"(*Uniquement pour pouvoir tester les fonctions après cette cellules*)\n",
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"(*\n",
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"(* Indice i et j du alpha max après calcul *)\n",
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"let indice_i = alphaij.indice_ii;; (* Fonction -> constante *)\n",
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" \n",
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"let indice_j = alphaij.indice_jj;; (* Fonction -> constante *)\n",
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" \n",
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" \n",
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"let m_R = f_R alpha;; (* Fonction -> constante *) \n",
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"let indice_i = alphaij.indice_ii;; \n",
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"let indice_j = alphaij.indice_jj;; \n",
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"let m_R = f_R alpha;; \n",
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"*)"
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]
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},
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@ -1909,10 +1729,9 @@
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"Mat.init_cols n_ao 2 (fun i j -> if j=1 then m_C.{i,indice_i} else m_C.{i,indice_j} );;\n",
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"\n",
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"(*************************)\n",
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"\n",
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"(*\n",
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"let m_Ksi = f_Ksi indice_i indice_j m_C;; (* Fonction -> constante *)\n",
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"*)\n"
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"let m_Ksi = f_Ksi indice_i indice_j m_C;; \n",
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"*)"
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]
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},
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{
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@ -1926,10 +1745,9 @@
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"let f_Ksi_tilde m_R m_Ksi m_C = gemm m_Ksi m_R;;\n",
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"\n",
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"(*************************)\n",
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"\n",
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"(*\n",
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"let m_Ksi_tilde = f_Ksi_tilde m_R m_Ksi;; (* Fonction -> constante *)\n",
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"*)\n"
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"let m_Ksi_tilde = f_Ksi_tilde m_R m_Ksi;; \n",
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"*)"
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]
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},
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{
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@ -1974,6 +1792,7 @@
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" else 0.)\n",
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";;\n",
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"*)\n",
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"\n",
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"let f_k mat indice_i indice_j m_C = \n",
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"let n_mo = Mat.dim2 m_C\n",
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" in\n",
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@ -1988,9 +1807,9 @@
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"(*************************)\n",
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"\n",
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"(*\n",
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"let m_Psi = f_Psi m_Ksi indice_i indice_j;; (* Fonction -> constante *)\n",
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"let m_Psi = f_Psi m_Ksi indice_i indice_j;; \n",
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"\n",
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"let m_Psi_tilde = f_Psi_tilde m_Ksi_tilde indice_i indice_j;; (* Fonction -> constante *)\n",
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"let m_Psi_tilde = f_Psi_tilde m_Ksi_tilde indice_i indice_j;; \n",
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"*)"
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]
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},
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@ -2007,7 +1826,7 @@
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"(*************************)\n",
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"\n",
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"(*\n",
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"let m_interm = f_interm m_C m_Psi;; (* Fonction -> constante *)\n",
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"let m_interm = f_interm m_C m_Psi;; \n",
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"\n",
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"let new_m_C m_C= Mat.add m_Psi_tilde m_interm;;\n",
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"\n",
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@ -2084,55 +1903,55 @@
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" (* alphaij contient le alpha max ainsi que ses indices i et j *)\n",
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" let n_rec_alpha = 10 (* Nombre ditération max pour réduire les valeurs de alpha *)\n",
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" in\n",
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" let alphaij = new_m_alpha m_alpha m_C n_rec_alpha (* Fonction -> constante *)\n",
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" let alphaij = new_m_alpha m_alpha m_C n_rec_alpha \n",
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" in\n",
|
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"\n",
|
||||
" (* Valeur de alpha max après calcul *) (* Epsilon = Pas <1. , 1. -> normal, sinon Pas plus petit *)\n",
|
||||
" let alpha = (alpha_v loc_deloc alphaij) *. epsilon (* Fonction -> constante *)\n",
|
||||
" let alpha = (alpha_v loc_deloc alphaij) *. epsilon \n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" (*Printf.printf \"%f\\n%!\" alpha;*)\n",
|
||||
" \n",
|
||||
" (* Indice i et j du alpha max après calcul *)\n",
|
||||
" let indice_i = alphaij.indice_ii (* Fonction -> constante *)\n",
|
||||
" let indice_i = alphaij.indice_ii \n",
|
||||
" in\n",
|
||||
" let indice_j = alphaij.indice_jj (* Fonction -> constante *)\n",
|
||||
" let indice_j = alphaij.indice_jj \n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" (*Printf.printf \"%i %i\\n%!\" indice_i indice_j;*)\n",
|
||||
" \n",
|
||||
" (* Matrice de rotation *)\n",
|
||||
" let m_R = f_R alpha (* Fonction -> constante *)\n",
|
||||
" let m_R = f_R alpha \n",
|
||||
" in\n",
|
||||
"\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",
|
||||
" let m_Ksi = f_Ksi indice_i indice_j m_C \n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" (*Util.debug_matrix \"m_Ksi\" m_Ksi;*)\n",
|
||||
"\n",
|
||||
" (* Matrice ayant subit la rotation *)\n",
|
||||
" let m_Ksi_tilde = f_Ksi_tilde m_R m_Ksi m_C (* Fonction -> constante *)\n",
|
||||
" let m_Ksi_tilde = f_Ksi_tilde m_R m_Ksi m_C \n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" (*Util.debug_matrix \"m_Ksi_tilde\" m_Ksi_tilde;*)\n",
|
||||
"\n",
|
||||
" (* Matrice pour supprimerles coef des orbitales i et j dans la matrice des coef *)\n",
|
||||
" let m_Psi = f_k m_Ksi indice_i indice_j m_C(* Fonction -> constante *)\n",
|
||||
" let m_Psi = f_k m_Ksi indice_i indice_j m_C\n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" (*Util.debug_matrix \"m_Psi\" m_Psi;*)\n",
|
||||
"\n",
|
||||
" (* Matrice pour ajouter les coef des orbitales i~ et j~ dans la matrice des coef *)\n",
|
||||
" let m_Psi_tilde = f_k m_Ksi_tilde indice_i indice_j m_C (* Fonction -> constante *)\n",
|
||||
" let m_Psi_tilde = f_k m_Ksi_tilde indice_i indice_j m_C \n",
|
||||
" in\n",
|
||||
"\n",
|
||||
" (*Util.debug_matrix \"m_Psi_tilde\" m_Psi_tilde;*)\n",
|
||||
"\n",
|
||||
" (* Matrice avec les coef des orbitales i et j remplacés par 0 *)\n",
|
||||
" let m_interm = f_interm m_C m_Psi (* Fonction -> constante *)\n",
|
||||
" let m_interm = f_interm m_C m_Psi \n",
|
||||
" in\n",
|
||||
" \n",
|
||||
" (*Util.debug_matrix \"m_interm\" m_interm;*)\n",
|
||||
@ -2140,7 +1959,7 @@
|
||||
" (* 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 loc_deloc \n",
|
||||
" in\n",
|
||||
" let diff = prev_critere_D -. critere_D +. 1.\n",
|
||||
" \n",
|
||||
|
||||
Loading…
Reference in New Issue
Block a user