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[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.

Type:

str

iteration

Iteration number on which routine failed.

Type:

int

wfn

Wavefunction at time of exception

Type:

psi4.core.Wavefunction

what

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

Type:

str

stats

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

Type:

Dict[str, Any]