Class Scine::Utils::ScfModifier¶
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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
Subclassed by Scine::Utils::ChargeSimple, Scine::Utils::EdiisDiisModifier, Scine::Utils::EdiisModifier, Scine::Utils::FockDiisModifier, Scine::Utils::FockSimple
Public Functions
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virtual void
setMethod
(ScfMethod *method)¶ Set the method its access points will be called from. This function can be overriden to perform further checks / …
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virtual void
initialize
()¶ Initialize the SCF Modifier, to be overridden if necessary by the derived class.
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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.