src/perturbations/UniformField.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 

/*! \file perturbations/UniformField.hpp
    \brief Uniform Electric Field perturbation
*/

#ifndef PERTURBATIONS_UNIFORMFIELD_HPP
#define PERTURBATIONS_UNIFORMFIELD_HPP

#include "perturbations/Perturbation.hpp"
#include "brains/SimInfo.hpp"

namespace OpenMD {
   
  //! Applies a uniform (vector) electric field to the system
  /*! The field is applied as an external perturbation.  The user specifies

  \code{.unparsed}
    uniformField = (a, b, c);
  \endcode 
    
    in the .md file where the values of a, b, and c are in units of
    \f$ V / \AA \f$

    The electrostatic potential corresponding to this uniform field is

    \f$ \phi(\mathbf{r})  = - a x - b y - c z \f$

    which grows unbounded and is not periodic.  For these reasons,
    care should be taken in using a Uniform field with point charges.

    The field itself is 

    \f$ \mathbf{E} = \left( \array{c} a \\ b \\ c \end{array} \right) \f$

   The external field applies a force on charged atoms, \f$ \mathbf{F}
   = C \mathbf{E} \f$.  For dipolar atoms, the field applies both a
   potential, \f$ U = - \mathbf{D} \cdot \mathbf{E} \f$ and a torque,
   \f$ \mathbf{\tau} = \mathbf{D} \times \mathbf{E} \f$.
  */ 
  class UniformField : public Perturbation {
    
  public:
    UniformField(SimInfo* info);
    
  protected:
    virtual void initialize();
    virtual void applyPerturbation();
    
  private:
    bool initialized;
    bool doUniformField;
    bool doParticlePot;
    Globals* simParams;
    SimInfo* info_;
    Vector3d EF;
  };
  
} //end namespace OpenMD
#endif

Revision:	2022
Committed:	Fri Sep 26 22:22:28 2014 UTC (10 years, 7 months ago) by gezelter
File size:	3749 byte(s)
Log Message:	Added support for accumulateBoxQuadrupole flag
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43
44	/*! \file perturbations/UniformField.hpp
45	\brief Uniform Electric Field perturbation
46	*/
47
48	#ifndef PERTURBATIONS_UNIFORMFIELD_HPP
49	#define PERTURBATIONS_UNIFORMFIELD_HPP
50
51	#include "perturbations/Perturbation.hpp"
52	#include "brains/SimInfo.hpp"
53
54	namespace OpenMD {
55
56	//! Applies a uniform (vector) electric field to the system
57	/*! The field is applied as an external perturbation. The user specifies
58
59	\code{.unparsed}
60	uniformField = (a, b, c);
61	\endcode
62
63	in the .md file where the values of a, b, and c are in units of
64	\f$ V / \AA \f$
65
66	The electrostatic potential corresponding to this uniform field is
67
68	\f$ \phi(\mathbf{r}) = - a x - b y - c z \f$
69
70	which grows unbounded and is not periodic. For these reasons,
71	care should be taken in using a Uniform field with point charges.
72
73	The field itself is
74
75	\f$ \mathbf{E} = \left( \array{c} a \\ b \\ c \end{array} \right) \f$
76
77	The external field applies a force on charged atoms, \f$ \mathbf{F}
78	= C \mathbf{E} \f$. For dipolar atoms, the field applies both a
79	potential, \f$ U = - \mathbf{D} \cdot \mathbf{E} \f$ and a torque,
80	\f$ \mathbf{\tau} = \mathbf{D} \times \mathbf{E} \f$.
81	*/
82	class UniformField : public Perturbation {
83
84	public:
85	UniformField(SimInfo* info);
86
87	protected:
88	virtual void initialize();
89	virtual void applyPerturbation();
90
91	private:
92	bool initialized;
93	bool doUniformField;
94	bool doParticlePot;
95	Globals* simParams;
96	SimInfo* info_;
97	Vector3d EF;
98	};
99
100	} //end namespace OpenMD
101	#endif
102