aoslice_by_shell(mol)
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atom_to_ao_indices(mol)
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atom_to_ao_indices_2d(mol)
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atom_to_bas_indices(mol)
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atom_to_bas_indices_2d(mol)
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bas_to_ao_indices(mol)
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bas_to_ao_indices_2d(mol)
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ke_cutoff_ewald(a[, precision])
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Kinetic energy cutoff for Ewald summation. |
load_global_element_pair_params(mol, param, name)
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load_global_params(param, name)
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load_global_shell_pair_params(mol, param, name)
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load_global_shell_pair_params_gfn1(mol, ...)
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load_unique_element_params(mol, param, name)
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load_unique_element_shell_params(mol, param, ...)
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mask_atom_pairs(mol[, exclude_diag])
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mask_valence_shell_gfn1(mol)
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r_and_inv_r(mol[, coords, Ls])
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rcut_enuc_GFN1(kf, zeff, arep[, precision])
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Cutoff radius for GFN1 nuclear repulsion energy. |
rcut_erfc_over_r(alpha[, precision])
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Cutoff radius for \(E = erfc(\alpha r)/r\). |
unique_bas_to_bas_indices(mol)
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unique_element_to_atom_indices(mol)
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unique_l_to_bas_indices(mol)
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