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!! |
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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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!! Calculates Long Range forces Lennard-Jones interactions. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: LJ.F90,v 1.5 2004-11-18 15:57:16 chrisfen Exp $, $Date: 2004-11-18 15:57:16 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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!! @version $Id: LJ.F90,v 1.6 2005-01-12 22:40:44 gezelter Exp $, $Date: 2005-01-12 22:40:44 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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module lj |
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use atype_module |
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use switcheroo |
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integer, parameter :: DP = selected_real_kind(15) |
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type, private :: LjType |
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integer :: ident |
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integer :: c_ident |
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integer :: atid |
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real(kind=dp) :: sigma |
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real(kind=dp) :: epsilon |
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end type LjType |
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contains |
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subroutine newLJtype(ident, sigma, epsilon, status) |
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integer,intent(in) :: ident |
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subroutine newLJtype(c_ident, sigma, epsilon, status) |
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integer,intent(in) :: c_ident |
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real(kind=dp),intent(in) :: sigma |
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real(kind=dp),intent(in) :: epsilon |
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integer,intent(out) :: status |
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integer :: nAtypes |
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integer :: nATypes, myATID |
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integer, pointer :: MatchList(:) => null() |
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status = 0 |
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!! Be simple-minded and assume that we need a ParameterMap that |
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!! is the same size as the total number of atom types |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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if (.not.allocated(ParameterMap)) then |
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!call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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! nLJTypes, MatchList) |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (ident .gt. size(ParameterMap)) then |
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if (myATID .gt. size(ParameterMap)) then |
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status = -1 |
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return |
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endif |
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! set the values for ParameterMap for this atom type: |
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ParameterMap(ident)%ident = ident |
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ParameterMap(ident)%epsilon = epsilon |
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ParameterMap(ident)%sigma = sigma |
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ParameterMap(myATID)%c_ident = c_ident |
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ParameterMap(myATID)%atid = myATID |
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ParameterMap(myATID)%epsilon = epsilon |
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ParameterMap(myATID)%sigma = sigma |
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end subroutine newLJtype |
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real(kind=dp) :: e |
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if (.not.allocated(ParameterMap)) then |
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call handleError("dipole-dipole", "no ParameterMap was present before first call of getEpsilon!") |
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call handleError("LJ", "no ParameterMap was present before first call of getEpsilon!") |
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return |
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end if |
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end subroutine useGeometricMixing |
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subroutine createMixingMap(status) |
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integer :: nAtypes |
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integer :: nATIDs |
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integer :: status |
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integer :: i |
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integer :: j |
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status = 0 |
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nAtypes = size(ParameterMap) |
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nATIDs = size(ParameterMap) |
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if (nAtypes == 0) then |
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if (nATIDs == 0) then |
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status = -1 |
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return |
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end if |
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endif |
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if (.not. allocated(MixingMap)) then |
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allocate(MixingMap(nAtypes, nAtypes)) |
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allocate(MixingMap(nATIDs, nATIDs)) |
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endif |
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rcut6 = LJ_rcut**6 |
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! This loops through all atypes, even those that don't support LJ forces. |
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do i = 1, nAtypes |
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do i = 1, nATIDs |
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Epsilon_i = ParameterMap(i)%epsilon |
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Sigma_i = ParameterMap(i)%sigma |
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MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
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(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
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do j = i + 1, nAtypes |
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do j = i + 1, nATIDs |
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Epsilon_j = ParameterMap(j)%epsilon |
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Sigma_j = ParameterMap(j)%sigma |
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end module lj |
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subroutine newLJtype(ident, sigma, epsilon, status) |
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subroutine newLJtype(c_ident, sigma, epsilon, status) |
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use lj, ONLY : module_newLJtype => newLJtype |
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integer, parameter :: DP = selected_real_kind(15) |
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integer,intent(inout) :: ident |
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integer,intent(inout) :: c_ident |
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real(kind=dp),intent(inout) :: sigma |
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real(kind=dp),intent(inout) :: epsilon |
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integer,intent(inout) :: status |
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call module_newLJtype(ident, sigma, epsilon, status) |
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call module_newLJtype(c_ident, sigma, epsilon, status) |
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end subroutine newLJtype |
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