From c98b04ca69d2a9f43aca83026e6c959effd12b58 Mon Sep 17 00:00:00 2001 From: yann Date: Mon, 4 May 2020 15:29:03 +0200 Subject: [PATCH] commentaires --- Work.ipynb | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/Work.ipynb b/Work.ipynb index 622cbbf..572345a 100644 --- a/Work.ipynb +++ b/Work.ipynb @@ -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" ] }, {