TDSCFConvergenceError

exception psi4.driver.TDSCFConvergenceError(iteration, wfn, what, stats)

Error called for problems with TDSCF iterations.

Parameters

• wfn (psi4.core.Wavefunction) – Wavefunction at time of exception

• what (str) – What we were trying to solve for (singlets/triplets, irrep) when we failed to converge

• stats (Dict) –

  Dictionary of convergence statistics of last iteration. Keys are:

  count : int, iteration number res_norm : np.ndarray (nroots, ), the norm of residual vector for each roots val : np.ndarray (nroots, ), the eigenvalue corresponding to each root delta_val : np.ndarray (nroots, ), the change in eigenvalue from the last iteration to this ones collapse : bool, if a subspace collapse was performed product_count : int, the running total of product evaluations that was performed done : bool, if all roots were converged