Class Scine::Utils::ConvergenceChecker

class ConvergenceChecker

Class for a density matrix based convergence checker. It looks at the RMS change in density matrix elements.

Public Functions

void setThreshold(double v)

Set the threshold under which the convergence criterion is satisfied. Corresponds to the rmsd in the density matrix change.

double getThreshold() const

Get the currently applied threshold.

void updateDensityMatrix()

Gets the current density matrix from the assigned SCF method. Performs no check of convergence and is useful if the starting density matrix in the SCF cycle is not the last one of the previous cycle.

void checkConvergence()

Check if the convergence criterion is met. Implicitly calls updateDensityMatrix().