File ScfModifier.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
ScfModifier - #include <ScfModifier.h>
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
~ScfModifier()¶
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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.
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true if the ScfMethod and ScfModifier are compatible, true by default.
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virtual void
onOverlapCalculated()¶
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virtual void
onIterationStart()¶
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virtual void
onFockCalculated()¶
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virtual void
onGEPSolved()¶
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virtual void
onDensityCalculated()¶
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virtual void
onCalculationFinalized()¶
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class
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namespace