Work : Boys et ER ok
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Work.ipynb
11
Work.ipynb
@ -1695,18 +1695,23 @@
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" in \n",
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" let m_a12 =\n",
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" let a12 g = Mat.init_cols n_ao n_ao ( fun i j -> \n",
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" g.{i,j} *. g.{i,j} -. 0.25 *. (g.{i,i} -. g.{j,j} *. g.{i,i} -. g.{j,j}))\n",
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" g.{i,j} *. g.{i,j} -. 0.25 *. ((g.{i,i} -. g.{j,j}) *. (g.{i,i} -. g.{j,j})))\n",
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" in\n",
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" Mat.add (a12 phi_x_phi) ( Mat.add (a12 phi_y_phi) (a12 phi_z_phi))\n",
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" in\n",
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" Mat.init_cols n_ao n_ao ( fun i j -> \n",
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" if i=j \n",
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" then 0.\n",
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" else 0.25 *. asin( m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\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_boys m_C;;\n"
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"f_alpha_boys m_C;;\n",
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"\n",
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"let phi_x_phi =\n",
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" Multipole.matrix_x multipoles \n",
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" |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef ;;\n",
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" "
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]
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},
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{
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