TDSCFConvergenceError

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

Error called for problems with TDSCF iterations.

Parameters:

• wfn (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)

message

Human readable string describing the exception.

iteration

Iteration number on which routine failed.

wfn

Wavefunction at time of exception

what

What we were trying to solve for (singlets/triplets, irrep) when we failed to converge.

stats

Dictionary of convergence statistics of last iteration. See keys above.