Class Scine::Core::Calculator¶
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class
Calculator¶ The interface for all classes running electronic structure calculations.
Public Functions
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Calculator()¶ Default Constructor.
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virtual
~Calculator()¶ Default Destructor.
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virtual void
setStructure(const Utils::AtomCollection &structure) = 0¶ Changes the molecular structure to calculate.
- Parameters
structure: A new Utils::AtomCollection to save.
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virtual std::unique_ptr<Utils::AtomCollection>
getStructure() const = 0¶ Gets the molecular structure as a const Utils::AtomCollection&.
- Return
a const Utils::AtomCollection&.
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virtual void
modifyPositions(Utils::PositionCollection newPositions) = 0¶ Allows to modify the positions of the underlying Utils::AtomCollection.
- Parameters
newPositions: the new positions to be assigned to the underlying Utils::AtomCollection
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virtual const Utils::PositionCollection &
getPositions() const = 0¶ Getter for the coordinates of the underlying Utils::AtomCollection.
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virtual void
setRequiredProperties(const Utils::PropertyList &requiredProperties) = 0¶ Sets the properties to calculate.
- Parameters
requiredProperties: A Utils::PropertyList, a sequence of bits that represent the properties that must be calculated.
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virtual Utils::PropertyList
possibleProperties() const = 0¶ Returns the list of the possible properties to calculate analytically.
By some method analytical hessian calculation is not possible. In this case the hessian calculation is done seminumerically.
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virtual const Utils::Results &
calculate(std::string description = "") = 0¶ The main function running calculations (dummy).
- Return
Utils::Result Return the result of the calculation. The object contains the properties that were given as requirement by the Calculator::setRequiredProperties function.
- Parameters
description: The calculation description.
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virtual std::string
name() const = 0¶ Getter for the name of the Calculator.
- Return
Returns the name of the Calculator.
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std::unique_ptr<Core::Calculator>
clone() const¶ Method allowing to clone the derived class into a Core::Calculator The derived, leaf class needs to inherit from Utils::CloneInterface and, if needed, implement a custom copy constructor.
This reduces boilerplate code.
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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 Utils::StatesHandler &
statesHandler() = 0¶ Accessor for the StatesHandler.
- Return
Utils::StatesHandler& The StatesHandler.
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virtual const Utils::StatesHandler &
statesHandler() const = 0¶ Constant accessor for the StatesHandler.
- Return
const Utils::StatesHandler& The StatesHandler.
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