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
#	User	Rev	Content
1	jmarr	1780	/*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	jmarr	1780	* [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	gezelter	2020	/*! \file perturbations/UniformField.hpp
45			\brief Uniform Electric Field perturbation
46			*/
47
48			#ifndef PERTURBATIONS_UNIFORMFIELD_HPP
49			#define PERTURBATIONS_UNIFORMFIELD_HPP
50
51	jmarr	1780	#include "perturbations/Perturbation.hpp"
52			#include "brains/SimInfo.hpp"
53
54			namespace OpenMD {
55
56	gezelter	2020	//! 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	gezelter	2022	uniformField = (a, b, c);
61	gezelter	2020	\endcode
62	jmarr	1780
63	gezelter	2022	in the .md file where the values of a, b, and c are in units of
64	gezelter	2020	\f$ V / \AA \f$
65
66	gezelter	2022	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	gezelter	2020	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	jmarr	1780	public:
85	gezelter	2020	UniformField(SimInfo* info);
86	jmarr	1780
87			protected:
88			virtual void initialize();
89			virtual void applyPerturbation();
90
91			private:
92			bool initialized;
93	gezelter	2020	bool doUniformField;
94	jmarr	1780	bool doParticlePot;
95			Globals* simParams;
96			SimInfo* info_;
97			Vector3d EF;
98			};
99
100			} //end namespace OpenMD
101			#endif
102