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.

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.

namespace Utils

namespace ExternalQC

class OrcaCalculator : public Scine::Utils::CloneInterface<OrcaCalculator, Core::Calculator>

Public Functions

OrcaCalculator()

Default Constructor.

~OrcaCalculator()

Default Destructor.

OrcaCalculator(const OrcaCalculator &rhs)

Copy Constructor.

void setStructure(const Utils::AtomCollection &structure)

Changes the molecular structure to calculate.

Parameters

• structure: A new Utils::AtomCollection to save.

std::unique_ptr<Utils::AtomCollection> getStructure() const

Gets the molecular structure as a std::unique_ptr<Utils::AtomCollection>.

Return

std::unique_ptr<Utils::AtomCollection>

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

const Utils::PositionCollection &getPositions() const

Getter for the coordinates of the underlying Utils::AtomCollection.

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.

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.

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.

std::string name() const

Getter for the name of the Calculator.

Return

Returns the name of the Calculator.

Utils::Settings &settings()

Accessor for the settings.

Return

Utils::Settings& The settings.

const Utils::Settings &settings() const

Constant accessor for the settings.

Return

const Utils::Settings& The settings.

Utils::StatesHandler &statesHandler()

Accessor for the StatesHandler.

Return

Utils::StatesHandler& The StatesHandler.

const Utils::StatesHandler &statesHandler() const

Constant accessor for the StatesHandler.

Return

const Utils::StatesHandler& The StatesHandler.

Utils::Results &results()

Accessor for the saved instance of Utils::Results.

Return

Utils::Results& The results of the previous calculation.

const Utils::Results &results() const

Constant accessor for the Utils::Results.

Return

const Utils::Results& The results of the previous calculation.

std::string getFileNameBase()

Getter for the file name base string.

std::string getCalculationDirectory()

Getter for the calculation directory.

Public Static Attributes

constexpr const char *model = "ORCA"

Private Functions

const Utils::Results &calculateImpl(std::string description)

void applySettings()

std::string createNameForCalculationDirectory()

Private Members

std::unique_ptr<Utils::Settings> settings_

std::unique_ptr<Utils::StatesHandler> statesHandler_

Utils::Results results_

std::string baseWorkingDirectory_

std::string calculationDirectory_

std::string fileNameBase_

std::string orcaExecutable_

AtomCollection atoms_

Utils::PropertyList requiredProperties_