- exception psi4.driver.TDSCFConvergenceError(iteration, wfn, what, stats)[source]¶
Error called for problems with TDSCF iterations.
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[str, Any]) –
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
iteration (int) –
Wavefunction at time of exception
What we were trying to solve for (singlets/triplets, irrep) when we failed to converge.