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Work : nocc, correction calcul D

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Yann Damour 2020-05-15 17:14:02 +02:00
parent a68d34aca0
commit 2fe18f3914
1 changed files with 13 additions and 17 deletions
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Work.ipynb
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@ -329,7 +329,11 @@
" Simulation.make ~charge:0 ~multiplicity:1 ~nuclei basis\n",
" \n",
"let ao_basis = \n",
" Simulation.ao_basis simulation"
" Simulation.ao_basis simulation\n",
" \n",
"let nocc =\n",
" let elec = Simulation.electrons simulation in\n",
" Electrons.n_alfa elec\n"
]
},
{
@ -630,9 +634,6 @@
"metadata": {},
"outputs": [],
"source": [
"let nocc = 1 (* On a 10 electrons, donc 5 orbitales occupees. *)\n",
"\n",
"\n",
"let c_of_h m_H = \n",
" (* On exprime H dans la base orthonormale *)\n",
" let m_Hmo =\n",
@ -1648,7 +1649,7 @@
" \n",
" let m_b12 = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
" let m_a12 = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
" let m_d = Mat.init_cols n_mo n_mo (fun i j -> 0.) in\n",
" let v_d = Vec.init n_mo (fun i -> 0.) in\n",
" \n",
" (* Tableaux temporaires *)\n",
" let m_pqr =\n",
@ -1707,14 +1708,12 @@
" \n",
" Array.iter (fun j ->\n",
" Array.iter (fun i ->\n",
" Array.iter (fun i ->\n",
" m_b12.{i,j} <- m_b12.{i,j} +. m_C.{s,j} *. (m_ijk.{i,i,i} -. m_ijk.{j,i,j});\n",
" m_a12.{i,j} <- m_a12.{i,j} +. m_ijk.{i,i,j} *. m_C.{s,j} -.\n",
" 0.25 *. ( (m_ijk.{i,i,i} -. m_ijk.{j,i,j}) *. m_C.{s,i} +.\n",
" (m_ijk.{j,j,j} -. m_ijk.{i,j,i}) *. m_C.{s,j});\n",
" m_d.{i,j} <- m_d.{i,j} +. m_ijk.{i,i,j} *. m_C.{s,j}\n",
" ) (Util.array_range 1 n_mo) \n",
" ) (Util.array_range 1 n_mo)\n",
" (m_ijk.{j,j,j} -. m_ijk.{i,j,i}) *. m_C.{s,j})\n",
" ) (Util.array_range 1 n_mo);\n",
" v_d.{j} <- v_d.{j} +. m_ijk.{j,j,j} *. m_C.{s,j}\n",
" ) (Util.array_range 1 n_mo)\n",
" ) (Util.array_range 1 n_ao);\n",
" \n",
@ -1723,20 +1722,17 @@
" (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",
" ),Mat.init_cols n_mo n_mo ( fun i j -> m_d.{i,j}));;\n",
" ),v_d);;\n",
"\n",
"(*********************)\n",
"\n",
"f_alpha m_C;;\n",
"\n",
"let m_alpha , m_d = f_alpha m_C;;\n",
"let m_alpha , v_d = f_alpha m_C;;\n",
"\n",
"\n",
"let s_D m_C = \n",
" let v_D = \n",
" let n_mo = Mat.dim2 m_C\n",
" in Vec.init n_mo ( fun i -> m_d.{i,i} )\n",
"in Vec.sum v_D ;;\n",
"Vec.sum v_d ;;\n",
"\n",
"\n",
"s_D m_C;;\n"
@ -2281,7 +2277,7 @@
"\n",
"m_C;;\n",
"\n",
"let list_om = [1;2]\n",
"let list_om = [1;3]\n",
"\n",
"let m_occ , m_vir = split_mat m_C list_om;;"
]