diff --git a/Work.ipynb b/Work.ipynb index c3c81f4..ac6b513 100644 --- a/Work.ipynb +++ b/Work.ipynb @@ -1695,18 +1695,23 @@ " in \n", " let m_a12 =\n", " let a12 g = Mat.init_cols n_ao n_ao ( fun i j -> \n", - " g.{i,j} *. g.{i,j} -. 0.25 *. (g.{i,i} -. g.{j,j} *. g.{i,i} -. g.{j,j}))\n", + " g.{i,j} *. g.{i,j} -. 0.25 *. ((g.{i,i} -. g.{j,j}) *. (g.{i,i} -. g.{j,j})))\n", " in\n", " Mat.add (a12 phi_x_phi) ( Mat.add (a12 phi_y_phi) (a12 phi_z_phi))\n", " in\n", " Mat.init_cols n_ao n_ao ( fun i j -> \n", " if i=j \n", " then 0.\n", - " else 0.25 *. asin( m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n", + " else 0.25 *. acos(-. m_a12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n", "\n", "(****************************)\n", "\n", - "f_alpha_boys m_C;;\n" + "f_alpha_boys m_C;;\n", + "\n", + "let phi_x_phi =\n", + " Multipole.matrix_x multipoles \n", + " |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef ;;\n", + " " ] }, {