work : integral general
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@ -78,7 +78,7 @@
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"(* --------- *)\n",
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"\n",
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"(*Mettre le bon chemin ici *)\n",
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"#cd \"/home/scemama/QCaml\";;\n",
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"#cd \"/home/ydamour/QCaml\";;\n",
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"\n",
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"#use \"topfind\";;\n",
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"#require \"jupyter.notebook\";;\n",
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@ -1533,7 +1533,7 @@
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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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"let f_alpha 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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@ -1544,7 +1544,8 @@
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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 a e b f in\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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@ -1566,7 +1567,7 @@
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"\n",
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"(*********************)\n",
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"\n",
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"f_alpha m_C;; "
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"f_alpha m_C 1.e-5;; "
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]
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},
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{
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