Class Scine::Core::CalculatorWithReference¶
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class
CalculatorWithReference
¶ The interface for all classes running calculations on top of a reference calculation.
This can be, for example, excited states calculation (CIS, TD-DFT,..), post-HF, but also thermodynamics calculations and the CISE approach.
Public Functions
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CalculatorWithReference
()¶ Default constructor.
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virtual
~CalculatorWithReference
()¶ Virtual destructor.
Sets the calculator to be used to perform the reference calculation.
In the derived classes care must be taken that the case where a method does not accept some calculator types (i.e CIS with DFT, or TDDFT with HF) is checked and handled.
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virtual void
referenceCalculation
() = 0¶ Performs a reference calculation.
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virtual Core::Calculator &
getReferenceCalculator
() = 0¶ Accessor for the reference calculator.
- Return
Core::Calculator& The reference calculator.
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virtual const Core::Calculator &
getReferenceCalculator
() const = 0¶ Constant accessor for the reference calculator.
- Return
const Core::Calculator& The reference calculator.
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virtual Core::Calculator &
getCalculator
() = 0¶ Accessor for the calculator, if present.
- Return
Core::Calculator& The calculator.
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virtual const Core::Calculator &
getCalculator
() const = 0¶ Constant accessor for the calculator, if present.
- Return
const Core::Calculator& The calculator.
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virtual Utils::Results
calculate
() = 0¶ The main function running the calculation.
- Return
ReturnType Since different methods can give different return types, a templetized return type has been chosen. The derived class must derive from the right version of the CalculatorWithReference<ReturnType> class.
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virtual std::string
name
() const = 0¶ Getter for the name of the calculator with reference.
- Return
Returns the name of the calculator with reference.
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virtual Utils::Settings &
settings
() = 0¶ Accessor for the settings.
- Return
Utils::Settings& The settings.
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virtual const Utils::Settings &
settings
() const = 0¶ Constant accessor for the settings.
- Return
const Utils::Settings& The settings.
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virtual void
applySettings
() = 0¶ Method to apply the settings stored in the settings data structure.
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