Class Scine::Utils::SCFModifier

class SCFModifier

Base class for SCF modifiers. SCF modifiers allow to act in between the different steps of a SCF calculations. The functions it defines are anchors and are called after the corresponding steps of a SCF calculation.

See

SCFMethod

Subclassed by Scine::Utils::Charge_Simple, Scine::Utils::EdiisDiisModifier, Scine::Utils::EdiisModifier, Scine::Utils::Fock_Simple, Scine::Utils::FockDiisModifier

Public Functions

virtual void setMethod(SCFMethod *method)

Set the method its access points will be called from. This function can be overriden to perform further checks / …

virtual void initialize()

Initialize the SCF Modifier, to be overridden if necessary by the derived class.

virtual bool isValid()

Gives information about compatibility between SCFMethod and SCFModifier. To be overriden if necessary by derived classes.

Return

true if the SCFMethod and SCFModifier are compatible, true by default.