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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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!! |
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!! suttonchen_interface.F90 |
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!! OOPSE-2.0 |
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!! |
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!! Created by Charles F. Vardeman II on 11/10/05. |
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!! |
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!! PURPOSE: |
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!! |
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!! @author Charles F. Vardeman II |
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!! @version $Id: suttonchen_interface.F90,v 1.1 2005-11-14 21:29:32 chuckv Exp $ |
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subroutine newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
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use suttonchen, ONLY : module_newSCtype => newSCtype |
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integer, parameter :: DP = selected_real_kind(15) |
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integer,intent(inout) :: c_ident |
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real (kind = dp ),intent(inout) :: c ! Density Scaling |
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real (kind = dp ),intent(inout) :: m ! Density Exponent |
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real (kind = dp ),intent(inout) :: n ! Pair Potential Exponent |
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real (kind = dp ),intent(inout) :: alpha ! Length Scaling |
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real (kind = dp ),intent(inout) :: epsilon ! Energy Scaling |
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integer,intent(inout) :: status |
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call module_newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
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end subroutine newSCtype |
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subroutine useSCGeometricMixing() |
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use suttonchen, ONLY: module_useGeometricMixing => useGeometricMixing |
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call module_useGeometricMixing() |
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return |
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end subroutine useSCGeometricMixing |
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subroutine destroySCTypes() |
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use suttonchen, ONLY: module_destroySCTypes => destroySCTypes |
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call module_destroySCTypes() |
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end subroutine destroySCTypes |
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