File LeapFrogMD.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 LeapFrogMD : public Scine::Utils::MDIntegrator

#include <LeapFrogMD.h>

Class implementing the LeapFrog algorithm for Molecular Dynamics.

The velocities are updated with \( v_i(t + \frac{1}{2} \Delta t) = v_i(t - \frac{1}{2} \Delta t) + \frac{\Delta t}{m_i} f_i(t) \) and the positions with \( r_i(t + \Delta t) = r_i(t) + \Delta t v_i(t + \frac{1}{2} \Delta t) \)

Private Functions

Utils::DisplacementCollection calculateDisplacements(const Utils::GradientCollection &gradients)

Calculates the displacements from the gradients.