Class Scine::Utils::ExternalQC::OrcaCalculator¶
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class
OrcaCalculator
: public Scine::Utils::CloneInterface<OrcaCalculator, Core::Calculator>¶ Public Functions
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OrcaCalculator
()¶ Default Constructor.
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~OrcaCalculator
()¶ Default Destructor.
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OrcaCalculator
(const OrcaCalculator &rhs)¶ Copy Constructor.
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void
setStructure
(const Utils::AtomCollection &structure)¶ Changes the molecular structure to calculate.
- Parameters
structure
: A new Utils::AtomCollection to save.
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std::unique_ptr<Utils::AtomCollection>
getStructure
() const¶ Gets the molecular structure as a std::unique_ptr<Utils::AtomCollection>.
- Return
std::unique_ptr<Utils::AtomCollection>
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void
modifyPositions
(Utils::PositionCollection newPositions)¶ 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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const Utils::PositionCollection &
getPositions
() const¶ Getter for the coordinates of the underlying Utils::AtomCollection.
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void
setRequiredProperties
(const Utils::PropertyList &requiredProperties)¶ 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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Utils::PropertyList
possibleProperties
() const¶ 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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const Utils::Results &
calculate
(std::string description)¶ 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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std::string
name
() const¶ Getter for the name of the Calculator.
- Return
Returns the name of the Calculator.
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Utils::Settings &
settings
()¶ Accessor for the settings.
- Return
Utils::Settings& The settings.
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const Utils::Settings &
settings
() const¶ Constant accessor for the settings.
- Return
const Utils::Settings& The settings.
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Utils::StatesHandler &
statesHandler
()¶ Accessor for the StatesHandler.
- Return
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const Utils::StatesHandler &
statesHandler
() const¶ Constant accessor for the StatesHandler.
- Return
const Utils::StatesHandler& The StatesHandler.
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Utils::Results &
results
()¶ Accessor for the saved instance of Utils::Results.
- Return
Utils::Results& The results of the previous calculation.
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const Utils::Results &
results
() const¶ Constant accessor for the Utils::Results.
- Return
const Utils::Results& The results of the previous calculation.
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std::string
getFileNameBase
()¶ Getter for the file name base string.
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std::string
getCalculationDirectory
()¶ Getter for the calculation directory.
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