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Yann Damour 2020-05-04 15:29:03 +02:00
parent 081fe4830e
commit c98b04ca69
1 changed files with 6 additions and 5 deletions
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11
Work.ipynb
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@ -1034,11 +1034,10 @@
"let n_ao = Mat.dim1 m_C ;;\n",
"let n_mo = n_ao - 1;;\n",
"\n",
"let m_alpha_boys = \n",
"let multipoles = \n",
" AOBasis.multipole ao_basis;;\n",
"\n",
" let multipoles = \n",
" AOBasis.multipole ao_basis\n",
" in\n",
"let m_alpha_boys multipoles = \n",
"\n",
" let phi_x_phi =\n",
" Multipole.matrix_x multipoles \n",
@ -1069,7 +1068,9 @@
" in\n",
" Mat.init_cols n_ao n_ao ( fun i j ->\n",
" asin(m_b12.{i,j} /. sqrt((m_a12.{i,j}**2.) +. (m_b12.{i,j}**2.) )));;\n",
" \n"
"\n",
"\n",
"m_alpha_boys multipoles;;\n"
]
},
{