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work : integral general

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Yann Damour 2020-05-14 16:06:31 +02:00
parent 7ee871c7a9
commit 5eff4a834c
1 changed files with 5 additions and 4 deletions
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Work.ipynb
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@ -78,7 +78,7 @@
"(* --------- *)\n",
"\n",
"(*Mettre le bon chemin ici *)\n",
"#cd \"/home/scemama/QCaml\";;\n",
"#cd \"/home/ydamour/QCaml\";;\n",
"\n",
"#use \"topfind\";;\n",
"#require \"jupyter.notebook\";;\n",
@ -1533,7 +1533,7 @@
"outputs": [],
"source": [
"(* Fonction de calcul de tous les alpha ER -> Matrice, dépend de m_a12, m_b12 qui dépendent de m_C *)\n",
"let f_alpha m_C =\n",
"let f_alpha m_C eps=\n",
" let n_mo = Mat.dim2 m_C\n",
" in\n",
" (* Fonction de calcul de toutes les intégrales B_12 -> Matrice, dépend de m_C *)\n",
@ -1544,7 +1544,8 @@
" let mca = Vec.init n_mo (fun i -> m_C.{a,i} *. m_C.{b,i}) in\n",
" Array.iter (fun e ->\n",
" Array.iter (fun f ->\n",
" let integral = ERI.get_phys ee_ints a e b f in\n",
" let integral = ERI.get_phys ee_ints f b e a in\n",
" if abs_float integral > eps then\n",
" Array.iter ( fun i -> \n",
" let mcei = m_C.{e,i} *. m_C.{f,i} in\n",
" Array.iter ( fun j -> \n",
@ -1566,7 +1567,7 @@
"\n",
"(*********************)\n",
"\n",
"f_alpha m_C;; "
"f_alpha m_C 1.e-5;; "
]
},
{