vibeqc.mayer_bond_orders¶
- vibeqc.mayer_bond_orders(result, basis, molecule)[source]¶
Mayer bond-order matrix, shape (n_atoms, n_atoms).
For closed-shell systems:
B_AB = S_{mu in A} S_{ν in B} (P.S)_muν . (P.S)_νmu
For UHF / UKS we replace (P.S)(P.S) with the spin-resolved definition 2.[(Pa.S)(Pa.S) + (Pb.S)(Pb.S)] which reduces to the closed-shell formula when Pa = Pb = P/2.
Diagonal entries are the “free valence” of each atom. The off- diagonals are the chemically-meaningful bond orders.
- Parameters:
basis (vibeqc._vibeqc_core.BasisSet)
molecule (vibeqc._vibeqc_core.Molecule)
- Return type: