vibeqc.solvers.transform_hamiltonian¶
- vibeqc.solvers.transform_hamiltonian(ham, C)[source]¶
Transform a Hamiltonian into a new orthonormal basis given by
C.New one-electron matrix: h̃_{pq} = S_{muν} C_{mup} h_{muν} C_{νq} New two-electron tensor: g̃_{pqrs} = S_{muνls} C_{mup} C_{νq} g_{muνls} C_{lr} C_{ss}
- Parameters:
ham (Hamiltonian) – Source Hamiltonian.
C ((n_ao, n_mo) ndarray) – Transformation matrix. Columns are the new basis vectors in the old (AO) basis.
- Return type: