OpenMD 3.0
Molecular Dynamics in the Open
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MagneticField.hpp
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42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45/*! \file perturbations/MagneticField.hpp
46 \brief Uniform Magnetic Field perturbation
47*/
48
49#ifndef PERTURBATIONS_MAGNETICFIELD_HPP
50#define PERTURBATIONS_MAGNETICFIELD_HPP
51
52#include "brains/ForceModifier.hpp"
53#include "brains/SimInfo.hpp"
54
55namespace OpenMD {
56
57 //! Applies a uniform (vector) magnetic field to the system
58 /*! The field is applied as an external perturbation. The user specifies
59
60 \code{.unparsed}
61 magneticField = (a, b, c);
62 \endcode
63
64 in the .omd file where the values of a, b, and c are in units of Tesla
65
66 When a charge moves in a magnetic field, there is no work done, so
67 there is no change in potential.
68
69 The field itself is
70
71 \f$ \mathbf{B} = \left( \begin{array}{c} a \\ b \\ c \end{array}
72 \right) \f$
73
74 The external magnetic field applies a force on moving charged
75 atoms, \f$ \mathbf{F} = C \mathbf{v} \times \mathbf{B} \f$ and a
76 torque on moving (and rotating) dipoles, \f$ \mathbf{\tau} =
77 \mathbf{D} \times ( \mathbf{v} \times \mathbf{B} ) +
78 (\mathbf{\omega} \times \mathbf{D} ) \times \mathbf{B} \f$
79
80 */
82 public:
84
85 private:
86 void modifyForces() override;
87 void initialize();
88
89 bool initialized;
90 bool doMagneticField;
91
92 Globals* simParams;
93 Vector3d MF;
94 };
95} // namespace OpenMD
96
97#endif
Abstract class for external ForceModifier classes.
Applies a uniform (vector) magnetic field to the system.
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.