File First3D.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 AutomaticDifferentiation

class First3D : public Scine::Utils::AutomaticDifferentiation::FirstBase<Eigen::Vector3d, First3D>

#include <First3D.h>

Class representing values in one dimensions and allowing for the automatic calculation of first derivatives.

Public Functions

First3D(double v, double d1, double d2, double d3): Constructor with the value and derivatives given as doubles.

First3D(double v, Eigen::Vector3d d): Constructor that takes the value as a double, but the derivative as an Eigen::Vector3d.