From 152ffee4021ec7775048aeff2ff63c24890d6401 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 10 Jul 2020 01:10:26 +0200 Subject: [PATCH] Cleaning --- MOBasis/Localisation.ml | 14 +++----------- 1 file changed, 3 insertions(+), 11 deletions(-) diff --git a/MOBasis/Localisation.ml b/MOBasis/Localisation.ml index 9985fd1..153ed9b 100644 --- a/MOBasis/Localisation.ml +++ b/MOBasis/Localisation.ml @@ -1253,20 +1253,12 @@ let localize mo_basis = Multipole.matrix_z multipoles |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat in - let phi_x2_phi = - Multipole.matrix_x2 multipoles - |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat - in - let phi_y2_phi = - Multipole.matrix_y2 multipoles - |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat - in - let phi_z2_phi = - Multipole.matrix_z2 multipoles + let phi_r2_phi = + Multipole.matrix_r2 multipoles |> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat in Vec.init n_mo (fun i -> - phi_x2_phi.{i,i} -. phi_x_phi.{i,i}**2. +. phi_y2_phi.{i,i} -. phi_y_phi.{i,i}**2. +. phi_z2_phi.{i,i} -. phi_z_phi.{i,i}**2.)) + phi_r2_phi.{i,i} -. phi_x_phi.{i,i}**2. -. phi_y_phi.{i,i}**2. -. phi_z_phi.{i,i}**2.)) in (* Sorting function *)