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