arc.calculations_atom_pairstate.PairStateInteractions.matDiagonal

PairStateInteractions.matDiagonal

Part of interaction matrix in pair-state basis that doesn’t depend on inter-atomic distance. E.g. diagonal elements of the interaction matrix, that describe energies of the pair states in unperturbed basis, will be stored here. Basis states are stored in PairStateInteractions.basisStates. Calculated by PairStateInteractions.defineBasis.