Class Scine::Utils::SCFMethod¶

class SCFMethod : public Scine::Utils::LCAOMethod ¶

Base class for self-consistent-field methods.

Public Functions

void initialize()¶: Initialize the method after the parameters have been set or loaded.

void calculate(Utils::derivativeType d)¶

Performs one single-point calculation of the energy.

Parameters

derivativesOrder: which derivative to calculate up to, if possible.

void addModifier(std::shared_ptr<SCFModifier> modifier, int priority = 5)¶

Adds a modifier to the SCF method. First checks whether the SCFModifier already exists. Will call the functions setMethod(…) and initialize of modifier.

Parameters

priority: Number from 0 (early) to 10 (late) to set when the modifier will be called compared to other ones.

void removeModifier(const std::shared_ptr<SCFModifier> &modifier)¶: Removes the SCF modifier.

void convergedCalculation(Utils::derivativeType d = Utils::derivativeType::first)¶: Performs a converged calculation of the energy (NB: will stop after max number of cycles).

int getNumberIterations() const¶: Returns the number of iterations that were performed for the energy calculation.

void setConvergenceCriteria(double c)¶: Set the convergence threshold for a SCF calculation (RMSD of density matrix)

double getConvergenceThreshold() const¶: Get the currently applied threshold for SCF calculation.

void resetConvergenceCheck()¶: Reset the convergence check; is useful if the starting density matrix in the SCF cycle is not the last one of the previous cycle.

void reinitializeDensityMatrixGuess()¶: Reset the density matrix.

DensityMatrix getDensityMatrixGuess() const¶: Returns the density matrix guess for the vurrent system

void evaluateDensity(Utils::derivativeType derivativeOrder)¶: Perform a calculation for the current density matrix without optimizing it.