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@ -1253,20 +1253,12 @@ let localize mo_basis =
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Multipole.matrix_z multipoles
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|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
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in
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let phi_x2_phi =
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Multipole.matrix_x2 multipoles
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|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
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in
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let phi_y2_phi =
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Multipole.matrix_y2 multipoles
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|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
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in
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let phi_z2_phi =
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Multipole.matrix_z2 multipoles
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let phi_r2_phi =
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Multipole.matrix_r2 multipoles
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|> MOBasis.mo_matrix_of_ao_matrix ~mo_coef:mat
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in
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Vec.init n_mo (fun i ->
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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.))
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phi_r2_phi.{i,i} -. phi_x_phi.{i,i}**2. -. phi_y_phi.{i,i}**2. -. phi_z_phi.{i,i}**2.))
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in
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(* Sorting function *)
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