SCFConvergenceError

exception psi4.driver.SCFConvergenceError(eqn_description, iteration, wfn, e_conv, d_conv)[source]

Error called for problems with SCF iterations.

Parameters:
  • eqn_description (str) – Type of QC routine that has failed (e.g., SCF preiterations).

  • iteration (int) – Iteration number on which routine failed.

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

  • e_conv (float) – Change in energy for last iteration.

  • d_conv (float) – RMS change in density for last iteration.

message

Human readable string describing the exception.

iteration

Iteration number on which routine failed.

wfn

Wavefunction at time of exception.

e_conv

Change in energy for last iteration.

d_conv

RMS change in density for last iteration.