File OrcaCalculator.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 -
namespace
ExternalQC -
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 AtomCollection &structure) Changes the molecular structure to calculate.
- Parameters
structure: A new AtomCollection to save.
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std::unique_ptr<AtomCollection>
getStructure() const Gets the molecular structure as a std::unique_ptr<AtomCollection>.
- Return
std::unique_ptr<AtomCollection>
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void
modifyPositions(PositionCollection newPositions) Allows to modify the positions of the underlying AtomCollection.
- Parameters
newPositions: the new positions to be assigned to the underlying AtomCollection
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const PositionCollection &
getPositions() const Getter for the coordinates of the underlying AtomCollection.
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void
setRequiredProperties(const PropertyList &requiredProperties) Sets the properties to calculate.
- Parameters
requiredProperties: A PropertyList, a sequence of bits that represent the properties that must be calculated.
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PropertyList
getRequiredProperties() const Getter for the properties to calculate.
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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 Results &
calculate(std::string description) The main function running calculations (dummy).
- Return
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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const Settings &
settings() const Constant accessor for the settings.
- Return
const Settings& The settings.
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std::shared_ptr<Core::State>
getState() const Implements Core::StateHandableObject::getState().
- Return
std::shared_ptr<Core::State> The current state
Implements Core::StateHandableObject::loadState().
- Parameters
state: The new state.
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Results &
results() Accessor for the saved instance of Results.
- Return
Results& The results of the previous calculation.
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const Results &
results() const Constant accessor for the Results.
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const Results& The results of the previous calculation.
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std::string
getFileNameBase() const Getter for the file name base string.
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std::string
getCalculationDirectory() const Getter for the calculation directory.
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bool
supportsMethodFamily(const std::string &methodFamily) const Whether the calculator supports a method family.
- Return
whether the calculator supports a method family
- Parameters
methodFamily: identifier for the method family
Public Static Attributes
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constexpr const char *
model= "ORCA"¶
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class
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namespace
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namespace