File MethodInitializer.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

class MethodInitializer

#include <MethodInitializer.h>

MethodInitializer is an abstract base class for the method initializers.

Public Functions

void initializeMethod(const Utils::AtomCollection &structure): Initialize the method from a Utils::AtomCollection.

void initializeMethod(const Utils::PositionCollection &positions, const Utils::ElementTypeCollection &elementTypes): Initialize the method from Positions and atom types.

void initializeMethod(const Utils::ElementTypeCollection &elementTypes): Initialize the method from atom types.

Public Static Functions

static void setRootParameterFolder(std::string path): Set the root folder where the parameters are included. Calling this function will have no impact on existing MethodInitializers.

static std::string getRootParameterFolder(): Get the folder that contains the parameters.

Protected Functions

virtual void initialize(const Utils::PositionCollection &positions, const Utils::ElementTypeCollection &elementTypes) = 0: initialize method to be overwritten (NVI pattern)

virtual void initialize(const Utils::ElementTypeCollection &elementTypes) = 0: initialize method to be overwritten (NVI pattern)

Protected Static Attributes