Orbital-adaptive methods can not use system.compute_reference_energy() since the reference energy changes due to the adaptive orbitals. This has to be sorted out in order to make the computation of the right hand side of the phase (tau0) consistent over all methods.
In particular, the right-hand side of the time-derivative of tau0 is
which can not be written as the trace over the density matrices and the Hamiltonian matrix elements, which is how we compute the energy/Lagrangian for the orbital-adaptive methods.
Schoyen
commented
2 years ago
Orbital-adaptive methods can not use system.compute_reference_energy() since the reference energy changes due to the adaptive orbitals. This has to be sorted out in order to make the computation of the right hand side of the phase (tau0) consistent over all methods.
In particular, the right-hand side of the time-derivative of tau0 is
i*(d/dt)tau0(t) = <Phi0|e^{-T}H(t)e^{T}|Phi0> = E_ref(t) + E_corr(t),
which can not be written as the trace over the density matrices and the Hamiltonian matrix elements, which is how we compute the energy/Lagrangian for the orbital-adaptive methods.