File StructureDependentInitializer.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 StructureDependentInitializer

#include <StructureDependentInitializer.h>

Interface for method-specific settings which must be updated f.i. when the molecular structure changes.

Public Functions

virtual void initialize(const Utils::ElementTypeCollection &elements) = 0: Initialize the method after the parameters have been set or loaded.