scemama/StageYann
1
0
Fork 0
Code Pull Requests Releases Activity

Work : Boys et ER ok

Browse Source
This commit is contained in:
Yann Damour 2020-05-11 18:22:34 +02:00
parent 47b659829d
commit 457e851c05
1 changed files with 8 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
Work.ipynb
View File

@ -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",
" "
]
},
{