File Dftd3Atom.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 Dftd3
class Dftd3Atom : public Scine::Utils::Atom
#include <Dftd3Atom.h>

Describes and atom for a D3 semi-classical dispersion correction calculation.

Public Functions

void setCoordinationNumber(double coordinationNumber)

Setter for the coordination number (fractional value) for an atom.

Parameters

  • coordinationNumber: Coordination number as double

double getCoordinationNumber() const

Getter for the coordination number (fractional value) for an atom.

Return

double

void setIndex(int index)

Setter for the index of an atom.

Parameters

  • index: Index as an integer value.

int getIndex() const

Getter for the index of an atom.

Return

int

Private Members

double coordinationNumber_

coordination number of the atom (double).

int index_

index of the atom (int).