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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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|
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module notifyCutoffs |
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< |
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|
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use definitions |
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use do_Forces, only: setRlistDF |
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use doForces, only: createRCuts |
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use reaction_field, only: setCutoffsRF |
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use lj, only: setCutoffLJ |
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use eam, only: setCutoffEAM |
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#include "UseTheForce/fSwitchingFunction.h" |
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|
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public::cutoffNotify |
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|
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contains |
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|
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subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
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real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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|
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real(kind=dp) :: rsw, rcut, rlist |
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integer :: localError |
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logical :: do_shift |
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rcut = this_rcut |
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rsw = this_rsw |
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rlist = this_rlist |
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|
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if (rcut .lt. rsw) then |
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|
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write(errMsg, *) 'cutoffRadius is ', rcut, newline // tab, & |
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'but switchingRadius is set larger at ', rsw , newline // tab, & |
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'That is probably not what you wanted to do!' |
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|
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'but switchingRadius is set larger at ', rsw , newline // tab, & |
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'That is probably not what you wanted to do!' |
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|
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call handleWarning("cutoffNotify", errMsg) |
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|
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endif |
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|
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if (rlist .lt. rcut) then |
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|
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write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
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// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
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// tab, 'That is probably a programming error!' |
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|
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call handleWarning("cutoffNotify", errMsg) |
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|
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endif |
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|
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do_shift = .false. |
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if (abs(rcut-rsw) .lt. 0.0001) then |
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endif |
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write(errMsg, *) & |
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'cutoffRadius and switchingRadius are set to the same', newline & |
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// tab, 'value. OOPSE will use shifted Lennard-Jones', newline & |
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// tab, 'potentials instead of switching functions.' |
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|
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call handleInfo("cutoffNotify", errMsg) |
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if (rlist .lt. rcut) then |
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do_shift = .true. |
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write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
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// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
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// tab, 'That is probably a programming error!' |
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|
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endif |
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|
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call setRlistDF( rlist ) |
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call setCutoffsRF( rcut, rsw ) |
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call setCutoffLJ( rcut, do_shift, localError ) |
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call setCutoffEAM( rcut, localError) |
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call set_switch(GROUP_SWITCH, rsw, rcut) |
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call handleWarning("cutoffNotify", errMsg) |
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end subroutine cutoffNotify |
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endif |
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end module notifyCutoffs |
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subroutine notifyFortranCutoffs(this_rcut, this_rsw, this_rlist ) |
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use notifyCutoffs |
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use definitions, ONLY : dp |
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|
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real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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|
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call cutoffNotify(this_rcut, this_rsw, this_rlist ) |
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end subroutine |
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do_shift = .false. |
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if (abs(rcut-rsw) .lt. 0.0001) then |
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|
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write(errMsg, *) & |
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'cutoffRadius and switchingRadius are set to the same', newline & |
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// tab, 'value. OOPSE will use shifted Lennard-Jones', newline & |
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// tab, 'potentials instead of switching functions.' |
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|
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call handleInfo("cutoffNotify", errMsg) |
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|
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do_shift = .true. |
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|
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endif |
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|
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call createRCuts( defaultRlist=rlist,stat=localError ) |
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call setCutoffsRF( rcut, rsw ) |
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call setCutoffLJ( rcut, do_shift, localError ) |
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call setCutoffEAM( rcut, localError) |
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call set_switch(GROUP_SWITCH, rsw, rcut) |
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|
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if (localError /= 0) then |
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write(errMsg, *) 'An error has occured in setting the default cutoff' |
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call handleError("cutoffNotify", errMsg) |
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end if |
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|
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|
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end subroutine cutoffNotify |
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|
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end module notifyCutoffs |
