File Dftd3ReferencePairs.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.

Defines

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 Dftd3ReferencePairs

#include <Dftd3ReferencePairs.h>

This class holds the large 4-dimensional array of all reference pairs needed for the calculation of the C6 coefficients.

Public Static Attributes

constexpr double placeholder = -42

This placeholder is introduced for the array, so that an array of definite size could be constructed.

This was necessary to make it static constexpr.

constexpr std::array<std::array<std::array<std::array<double, 3>, 25>, 94>, 94> referencePairs_: This array holds all reference pairs.