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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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!! This Module Calculates forces due to SSD potential and VDW interactions |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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|
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!! This module contains the Public procedures: |
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|
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|
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!! Corresponds to the force field defined in ssd_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @author Christopher Fennell |
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!! @author J. Daniel Gezelter |
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!! @version $Id: sticky.F90,v 1.19 2006-04-20 21:02:00 chrisfen Exp $, $Date: 2006-04-20 21:02:00 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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|
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module sticky |
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|
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use force_globals |
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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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use interpolation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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|
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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public :: newStickyType |
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public :: do_sticky_pair |
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public :: destroyStickyTypes |
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public :: do_sticky_power_pair |
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public :: getStickyCut |
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public :: getStickyPowerCut |
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|
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type :: StickyList |
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integer :: c_ident |
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real( kind = dp ) :: w0 = 0.0_dp |
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real( kind = dp ) :: v0 = 0.0_dp |
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real( kind = dp ) :: v0p = 0.0_dp |
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real( kind = dp ) :: rl = 0.0_dp |
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real( kind = dp ) :: ru = 0.0_dp |
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real( kind = dp ) :: rlp = 0.0_dp |
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real( kind = dp ) :: rup = 0.0_dp |
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real( kind = dp ) :: rbig = 0.0_dp |
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type(cubicSpline) :: stickySpline |
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type(cubicSpline) :: stickySplineP |
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end type StickyList |
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|
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type(StickyList), dimension(:),allocatable :: StickyMap |
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logical, save :: hasStickyMap = .false. |
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|
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contains |
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|
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subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
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|
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integer, intent(in) :: c_ident |
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integer, intent(inout) :: isError |
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real( kind = dp ), intent(in) :: w0, v0, v0p |
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real( kind = dp ), intent(in) :: rl, ru |
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real( kind = dp ), intent(in) :: rlp, rup |
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real( kind = dp ), dimension(2) :: rCubVals, sCubVals, rpCubVals, spCubVals |
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integer :: nATypes, myATID |
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|
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|
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isError = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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!! Be simple-minded and assume that we need a StickyMap that |
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!! is the same size as the total number of atom types |
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|
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if (.not.allocated(StickyMap)) then |
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|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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isError = -1 |
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return |
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end if |
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|
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if (.not. allocated(StickyMap)) then |
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allocate(StickyMap(nAtypes)) |
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endif |
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|
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end if |
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|
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if (myATID .gt. size(StickyMap)) then |
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isError = -1 |
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return |
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endif |
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|
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! set the values for StickyMap for this atom type: |
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|
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StickyMap(myATID)%c_ident = c_ident |
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|
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! we could pass all 5 parameters if we felt like it... |
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|
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StickyMap(myATID)%w0 = w0 |
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StickyMap(myATID)%v0 = v0 |
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StickyMap(myATID)%v0p = v0p |
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StickyMap(myATID)%rl = rl |
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StickyMap(myATID)%ru = ru |
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StickyMap(myATID)%rlp = rlp |
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StickyMap(myATID)%rup = rup |
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|
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if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then |
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StickyMap(myATID)%rbig = StickyMap(myATID)%ru |
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else |
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StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
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endif |
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|
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! build the 2 cubic splines for the sticky switching functions |
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|
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rCubVals(1) = rl |
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rCubVals(2) = ru |
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sCubVals(1) = 1.0d0 |
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sCubVals(2) = 0.0d0 |
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call newSpline(StickyMap(myATID)%stickySpline, rCubVals, sCubVals, .true.) |
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rpCubVals(1) = rlp |
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rpCubVals(2) = rup |
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spCubVals(1) = 1.0d0 |
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spCubVals(2) = 0.0d0 |
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call newSpline(StickyMap(myATID)%stickySplineP,rpCubVals,spCubVals,.true.) |
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|
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hasStickyMap = .true. |
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|
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return |
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end subroutine newStickyType |
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|
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function getStickyCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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real(kind=dp) :: cutValue |
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|
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cutValue = StickyMap(atomID)%rbig |
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end function getStickyCut |
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|
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function getStickyPowerCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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real(kind=dp) :: cutValue |
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|
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cutValue = StickyMap(atomID)%rbig |
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end function getStickyPowerCut |
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|
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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|
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!! This routine does only the sticky portion of the SSD potential |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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!! The Lennard-Jones and dipolar interaction must be handled separately. |
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|
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!! We assume that the rotation matrices have already been calculated |
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!! and placed in the A array. |
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|
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!! i and j are pointers to the two SSD atoms |
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|
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integer, intent(in) :: atom1, atom2 |
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real (kind=dp), intent(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, vpair, sw |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot |
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|
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
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real (kind=dp) :: wi, wj, w, wip, wjp, wp |
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real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
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real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
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real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
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real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
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real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
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real (kind=dp) :: drdx, drdy, drdz |
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real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
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real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
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real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
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real (kind=dp) :: fxradial, fyradial, fzradial |
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real (kind=dp) :: rijtest, rjitest |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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integer :: id1, id2 |
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integer :: me1, me2 |
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real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig, dx |
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|
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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me2 = atid_Col(atom2) |
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#else |
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me1 = atid(atom1) |
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me2 = atid(atom2) |
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#endif |
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|
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if (me1.eq.me2) then |
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w0 = StickyMap(me1)%w0 |
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v0 = StickyMap(me1)%v0 |
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v0p = StickyMap(me1)%v0p |
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rl = StickyMap(me1)%rl |
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ru = StickyMap(me1)%ru |
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rlp = StickyMap(me1)%rlp |
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rup = StickyMap(me1)%rup |
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rbig = StickyMap(me1)%rbig |
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else |
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! This is silly, but if you want 2 sticky types in your |
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! simulation, we'll let you do it with the Lorentz- |
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! Berthelot mixing rules. |
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! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
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rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
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ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
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rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
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rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
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rbig = max(ru, rup) |
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w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
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v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
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v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
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endif |
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|
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if ( rij .LE. rbig ) then |
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|
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r3 = r2*rij |
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r5 = r3*r2 |
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|
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drdx = d(1) / rij |
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drdy = d(2) / rij |
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drdz = d(3) / rij |
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|
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#ifdef IS_MPI |
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! rotate the inter-particle separation into the two different |
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! body-fixed coordinate systems: |
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|
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xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
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yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
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zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
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|
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! negative sign because this is the vector from j to i: |
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|
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xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
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yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
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zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
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#else |
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! rotate the inter-particle separation into the two different |
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! body-fixed coordinate systems: |
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|
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xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
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yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
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zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
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|
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! negative sign because this is the vector from j to i: |
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|
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xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
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yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
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zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
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#endif |
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|
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xi2 = xi*xi |
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yi2 = yi*yi |
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zi2 = zi*zi |
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|
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xj2 = xj*xj |
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yj2 = yj*yj |
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zj2 = zj*zj |
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|
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|
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! calculate the switching info. from the splines |
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if (me1.eq.me2) then |
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s = 0.0d0 |
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dsdr = 0.0d0 |
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sp = 0.0d0 |
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dspdr = 0.0d0 |
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|
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if (rij.lt.ru) then |
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if (rij.lt.rl) then |
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s = 1.0d0 |
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dsdr = 0.0d0 |
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else |
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! we are in the switching region |
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dx = rij - rl |
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s = StickyMap(me1)%stickySpline%y(1) + & |
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dx*(dx*(StickyMap(me1)%stickySpline%c(1) + & |
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dx*StickyMap(me1)%stickySpline%d(1))) |
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dsdr = dx*(2.0d0 * StickyMap(me1)%stickySpline%c(1) + & |
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3.0d0 * dx * StickyMap(me1)%stickySpline%d(1)) |
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endif |
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endif |
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if (rij.lt.rup) then |
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if (rij.lt.rlp) then |
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sp = 1.0d0 |
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dspdr = 0.0d0 |
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else |
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! we are in the switching region |
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dx = rij - rlp |
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sp = StickyMap(me1)%stickySplineP%y(1) + & |
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dx*(dx*(StickyMap(me1)%stickySplineP%c(1) + & |
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dx*StickyMap(me1)%stickySplineP%d(1))) |
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dspdr = dx*(2.0d0 * StickyMap(me1)%stickySplineP%c(1) + & |
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3.0d0 * dx * StickyMap(me1)%stickySplineP%d(1)) |
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endif |
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endif |
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else |
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! calculate the switching function explicitly rather than from |
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! the splines with mixed sticky maps |
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call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
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endif |
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|
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wi = 2.0d0*(xi2-yi2)*zi / r3 |
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wj = 2.0d0*(xj2-yj2)*zj / r3 |
351 |
w = wi+wj |
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|
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zif = zi/rij - 0.6d0 |
354 |
zis = zi/rij + 0.8d0 |
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|
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zjf = zj/rij - 0.6d0 |
357 |
zjs = zj/rij + 0.8d0 |
358 |
|
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wip = zif*zif*zis*zis - w0 |
360 |
wjp = zjf*zjf*zjs*zjs - w0 |
361 |
wp = wip + wjp |
362 |
|
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vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
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if (do_pot) then |
365 |
#ifdef IS_MPI |
366 |
pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
367 |
pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
368 |
#else |
369 |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
370 |
#endif |
371 |
endif |
372 |
|
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dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
374 |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
375 |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
376 |
|
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dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
378 |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
379 |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
380 |
|
381 |
uglyi = zif*zif*zis + zif*zis*zis |
382 |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
383 |
|
384 |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
385 |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
386 |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
387 |
|
388 |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
389 |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
390 |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
391 |
|
392 |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
393 |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
394 |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
395 |
|
396 |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
397 |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
398 |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
399 |
|
400 |
dwipdux = 2.0d0*yi*uglyi/rij |
401 |
dwipduy = -2.0d0*xi*uglyi/rij |
402 |
dwipduz = 0.0d0 |
403 |
|
404 |
dwjpdux = 2.0d0*yj*uglyj/rij |
405 |
dwjpduy = -2.0d0*xj*uglyj/rij |
406 |
dwjpduz = 0.0d0 |
407 |
|
408 |
! do the torques first since they are easy: |
409 |
! remember that these are still in the body fixed axes |
410 |
|
411 |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
412 |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
413 |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
414 |
|
415 |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
416 |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
417 |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
418 |
|
419 |
! go back to lab frame using transpose of rotation matrix: |
420 |
|
421 |
#ifdef IS_MPI |
422 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
423 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
424 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
425 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
426 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
427 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
428 |
|
429 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
430 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
431 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
432 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
433 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
434 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
435 |
#else |
436 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
437 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
438 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
439 |
|
440 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
441 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
442 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
443 |
#endif |
444 |
! Now, on to the forces: |
445 |
|
446 |
! first rotate the i terms back into the lab frame: |
447 |
|
448 |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
449 |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
450 |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
451 |
|
452 |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
453 |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
454 |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
455 |
|
456 |
#ifdef IS_MPI |
457 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
458 |
a_Row(4,atom1)*(radcomyi) + & |
459 |
a_Row(7,atom1)*(radcomzi) |
460 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
461 |
a_Row(5,atom1)*(radcomyi) + & |
462 |
a_Row(8,atom1)*(radcomzi) |
463 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
464 |
a_Row(6,atom1)*(radcomyi) + & |
465 |
a_Row(9,atom1)*(radcomzi) |
466 |
|
467 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
468 |
a_Col(4,atom2)*(radcomyj) + & |
469 |
a_Col(7,atom2)*(radcomzj) |
470 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
471 |
a_Col(5,atom2)*(radcomyj) + & |
472 |
a_Col(8,atom2)*(radcomzj) |
473 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
474 |
a_Col(6,atom2)*(radcomyj) + & |
475 |
a_Col(9,atom2)*(radcomzj) |
476 |
#else |
477 |
fxii = a(1,atom1)*(radcomxi) + & |
478 |
a(4,atom1)*(radcomyi) + & |
479 |
a(7,atom1)*(radcomzi) |
480 |
fyii = a(2,atom1)*(radcomxi) + & |
481 |
a(5,atom1)*(radcomyi) + & |
482 |
a(8,atom1)*(radcomzi) |
483 |
fzii = a(3,atom1)*(radcomxi) + & |
484 |
a(6,atom1)*(radcomyi) + & |
485 |
a(9,atom1)*(radcomzi) |
486 |
|
487 |
fxjj = a(1,atom2)*(radcomxj) + & |
488 |
a(4,atom2)*(radcomyj) + & |
489 |
a(7,atom2)*(radcomzj) |
490 |
fyjj = a(2,atom2)*(radcomxj) + & |
491 |
a(5,atom2)*(radcomyj) + & |
492 |
a(8,atom2)*(radcomzj) |
493 |
fzjj = a(3,atom2)*(radcomxj)+ & |
494 |
a(6,atom2)*(radcomyj) + & |
495 |
a(9,atom2)*(radcomzj) |
496 |
#endif |
497 |
|
498 |
fxij = -fxii |
499 |
fyij = -fyii |
500 |
fzij = -fzii |
501 |
|
502 |
fxji = -fxjj |
503 |
fyji = -fyjj |
504 |
fzji = -fzjj |
505 |
|
506 |
! now assemble these with the radial-only terms: |
507 |
|
508 |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
509 |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
510 |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
511 |
|
512 |
#ifdef IS_MPI |
513 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
514 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
515 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
516 |
|
517 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
518 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
519 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
520 |
#else |
521 |
f(1,atom1) = f(1,atom1) + fxradial |
522 |
f(2,atom1) = f(2,atom1) + fyradial |
523 |
f(3,atom1) = f(3,atom1) + fzradial |
524 |
|
525 |
f(1,atom2) = f(1,atom2) - fxradial |
526 |
f(2,atom2) = f(2,atom2) - fyradial |
527 |
f(3,atom2) = f(3,atom2) - fzradial |
528 |
#endif |
529 |
|
530 |
#ifdef IS_MPI |
531 |
id1 = AtomRowToGlobal(atom1) |
532 |
id2 = AtomColToGlobal(atom2) |
533 |
#else |
534 |
id1 = atom1 |
535 |
id2 = atom2 |
536 |
#endif |
537 |
|
538 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
539 |
|
540 |
fpair(1) = fpair(1) + fxradial |
541 |
fpair(2) = fpair(2) + fyradial |
542 |
fpair(3) = fpair(3) + fzradial |
543 |
|
544 |
endif |
545 |
endif |
546 |
end subroutine do_sticky_pair |
547 |
|
548 |
!! calculates the switching functions and their derivatives for a given |
549 |
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
550 |
|
551 |
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
552 |
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
553 |
|
554 |
! distances must be in angstroms |
555 |
s = 0.0d0 |
556 |
dsdr = 0.0d0 |
557 |
sp = 0.0d0 |
558 |
dspdr = 0.0d0 |
559 |
|
560 |
if (r.lt.ru) then |
561 |
if (r.lt.rl) then |
562 |
s = 1.0d0 |
563 |
dsdr = 0.0d0 |
564 |
else |
565 |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / & |
566 |
((ru - rl)**3) |
567 |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
568 |
endif |
569 |
endif |
570 |
|
571 |
if (r.lt.rup) then |
572 |
if (r.lt.rlp) then |
573 |
sp = 1.0d0 |
574 |
dspdr = 0.0d0 |
575 |
else |
576 |
sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / & |
577 |
((rup - rlp)**3) |
578 |
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
579 |
endif |
580 |
endif |
581 |
|
582 |
return |
583 |
end subroutine calc_sw_fnc |
584 |
|
585 |
subroutine destroyStickyTypes() |
586 |
if(allocated(StickyMap)) deallocate(StickyMap) |
587 |
end subroutine destroyStickyTypes |
588 |
|
589 |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
590 |
pot, A, f, t, do_pot) |
591 |
!! We assume that the rotation matrices have already been calculated |
592 |
!! and placed in the A array. |
593 |
|
594 |
!! i and j are pointers to the two SSD atoms |
595 |
|
596 |
integer, intent(in) :: atom1, atom2 |
597 |
real (kind=dp), intent(inout) :: rij, r2 |
598 |
real (kind=dp), dimension(3), intent(in) :: d |
599 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
600 |
real (kind=dp) :: pot, vpair, sw |
601 |
real (kind=dp), dimension(9,nLocal) :: A |
602 |
real (kind=dp), dimension(3,nLocal) :: f |
603 |
real (kind=dp), dimension(3,nLocal) :: t |
604 |
logical, intent(in) :: do_pot |
605 |
|
606 |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
607 |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
608 |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
609 |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
610 |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
611 |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
612 |
real (kind=dp) :: drdx, drdy, drdz |
613 |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
614 |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
615 |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
616 |
real (kind=dp) :: fxradial, fyradial, fzradial |
617 |
real (kind=dp) :: rijtest, rjitest |
618 |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
619 |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
620 |
integer :: id1, id2 |
621 |
integer :: me1, me2 |
622 |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
623 |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
624 |
real (kind=dp) :: frac1, frac2 |
625 |
|
626 |
if (.not.allocated(StickyMap)) then |
627 |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
628 |
return |
629 |
end if |
630 |
|
631 |
#ifdef IS_MPI |
632 |
me1 = atid_Row(atom1) |
633 |
me2 = atid_Col(atom2) |
634 |
#else |
635 |
me1 = atid(atom1) |
636 |
me2 = atid(atom2) |
637 |
#endif |
638 |
|
639 |
if (me1.eq.me2) then |
640 |
w0 = StickyMap(me1)%w0 |
641 |
v0 = StickyMap(me1)%v0 |
642 |
v0p = StickyMap(me1)%v0p |
643 |
rl = StickyMap(me1)%rl |
644 |
ru = StickyMap(me1)%ru |
645 |
rlp = StickyMap(me1)%rlp |
646 |
rup = StickyMap(me1)%rup |
647 |
rbig = StickyMap(me1)%rbig |
648 |
else |
649 |
! This is silly, but if you want 2 sticky types in your |
650 |
! simulation, we'll let you do it with the Lorentz- |
651 |
! Berthelot mixing rules. |
652 |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
653 |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
654 |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
655 |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
656 |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
657 |
rbig = max(ru, rup) |
658 |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
659 |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
660 |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
661 |
endif |
662 |
|
663 |
if ( rij .LE. rbig ) then |
664 |
|
665 |
rI = 1.0d0/rij |
666 |
rI2 = rI*rI |
667 |
rI3 = rI2*rI |
668 |
rI4 = rI2*rI2 |
669 |
rI5 = rI3*rI2 |
670 |
rI6 = rI3*rI3 |
671 |
rI7 = rI4*rI3 |
672 |
|
673 |
drdx = d(1) * rI |
674 |
drdy = d(2) * rI |
675 |
drdz = d(3) * rI |
676 |
|
677 |
#ifdef IS_MPI |
678 |
! rotate the inter-particle separation into the two different |
679 |
! body-fixed coordinate systems: |
680 |
|
681 |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
682 |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
683 |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
684 |
|
685 |
! negative sign because this is the vector from j to i: |
686 |
|
687 |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
688 |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
689 |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
690 |
#else |
691 |
! rotate the inter-particle separation into the two different |
692 |
! body-fixed coordinate systems: |
693 |
|
694 |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
695 |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
696 |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
697 |
|
698 |
! negative sign because this is the vector from j to i: |
699 |
|
700 |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
701 |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
702 |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
703 |
#endif |
704 |
|
705 |
xi2 = xi*xi |
706 |
yi2 = yi*yi |
707 |
zi2 = zi*zi |
708 |
zi3 = zi2*zi |
709 |
zi4 = zi2*zi2 |
710 |
zi5 = zi3*zi2 |
711 |
xihat = xi*rI |
712 |
yihat = yi*rI |
713 |
zihat = zi*rI |
714 |
|
715 |
xj2 = xj*xj |
716 |
yj2 = yj*yj |
717 |
zj2 = zj*zj |
718 |
zj3 = zj2*zj |
719 |
zj4 = zj2*zj2 |
720 |
zj5 = zj3*zj2 |
721 |
xjhat = xj*rI |
722 |
yjhat = yj*rI |
723 |
zjhat = zj*rI |
724 |
|
725 |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
726 |
|
727 |
frac1 = 0.25d0 |
728 |
frac2 = 0.75d0 |
729 |
|
730 |
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
731 |
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
732 |
|
733 |
wi2 = wi*wi |
734 |
wj2 = wj*wj |
735 |
|
736 |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
737 |
|
738 |
vpair = vpair + 0.5d0*(v0*s*w) |
739 |
|
740 |
if (do_pot) then |
741 |
#ifdef IS_MPI |
742 |
pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w)*sw |
743 |
pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25d0*(v0*s*w)*sw |
744 |
#else |
745 |
pot = pot + 0.5d0*(v0*s*w)*sw |
746 |
#endif |
747 |
endif |
748 |
|
749 |
dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
750 |
dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
751 |
dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
752 |
|
753 |
dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx |
754 |
dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy |
755 |
dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz |
756 |
|
757 |
dwjdx = ( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
758 |
dwjdy = ( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
759 |
dwjdz = ( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
760 |
|
761 |
dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx |
762 |
dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy |
763 |
dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz |
764 |
|
765 |
dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
766 |
dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
767 |
dwiduz = ( -8.0d0*xi*yi*zi*rI3 ) |
768 |
|
769 |
dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux |
770 |
dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy |
771 |
dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz |
772 |
|
773 |
dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
774 |
dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
775 |
dwjduz = ( -8.0d0*xj*yj*zj*rI3 ) |
776 |
|
777 |
dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux |
778 |
dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy |
779 |
dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz |
780 |
|
781 |
! do the torques first since they are easy: |
782 |
! remember that these are still in the body fixed axes |
783 |
|
784 |
txi = 0.5d0*(v0*s*dwidux)*sw |
785 |
tyi = 0.5d0*(v0*s*dwiduy)*sw |
786 |
tzi = 0.5d0*(v0*s*dwiduz)*sw |
787 |
|
788 |
txj = 0.5d0*(v0*s*dwjdux)*sw |
789 |
tyj = 0.5d0*(v0*s*dwjduy)*sw |
790 |
tzj = 0.5d0*(v0*s*dwjduz)*sw |
791 |
|
792 |
! go back to lab frame using transpose of rotation matrix: |
793 |
|
794 |
#ifdef IS_MPI |
795 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
796 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
797 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
798 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
799 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
800 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
801 |
|
802 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
803 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
804 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
805 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
806 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
807 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
808 |
#else |
809 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
810 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
811 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
812 |
|
813 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
814 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
815 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
816 |
#endif |
817 |
! Now, on to the forces: |
818 |
|
819 |
! first rotate the i terms back into the lab frame: |
820 |
|
821 |
radcomxi = (v0*s*dwidx)*sw |
822 |
radcomyi = (v0*s*dwidy)*sw |
823 |
radcomzi = (v0*s*dwidz)*sw |
824 |
|
825 |
radcomxj = (v0*s*dwjdx)*sw |
826 |
radcomyj = (v0*s*dwjdy)*sw |
827 |
radcomzj = (v0*s*dwjdz)*sw |
828 |
|
829 |
#ifdef IS_MPI |
830 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
831 |
a_Row(4,atom1)*(radcomyi) + & |
832 |
a_Row(7,atom1)*(radcomzi) |
833 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
834 |
a_Row(5,atom1)*(radcomyi) + & |
835 |
a_Row(8,atom1)*(radcomzi) |
836 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
837 |
a_Row(6,atom1)*(radcomyi) + & |
838 |
a_Row(9,atom1)*(radcomzi) |
839 |
|
840 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
841 |
a_Col(4,atom2)*(radcomyj) + & |
842 |
a_Col(7,atom2)*(radcomzj) |
843 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
844 |
a_Col(5,atom2)*(radcomyj) + & |
845 |
a_Col(8,atom2)*(radcomzj) |
846 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
847 |
a_Col(6,atom2)*(radcomyj) + & |
848 |
a_Col(9,atom2)*(radcomzj) |
849 |
#else |
850 |
fxii = a(1,atom1)*(radcomxi) + & |
851 |
a(4,atom1)*(radcomyi) + & |
852 |
a(7,atom1)*(radcomzi) |
853 |
fyii = a(2,atom1)*(radcomxi) + & |
854 |
a(5,atom1)*(radcomyi) + & |
855 |
a(8,atom1)*(radcomzi) |
856 |
fzii = a(3,atom1)*(radcomxi) + & |
857 |
a(6,atom1)*(radcomyi) + & |
858 |
a(9,atom1)*(radcomzi) |
859 |
|
860 |
fxjj = a(1,atom2)*(radcomxj) + & |
861 |
a(4,atom2)*(radcomyj) + & |
862 |
a(7,atom2)*(radcomzj) |
863 |
fyjj = a(2,atom2)*(radcomxj) + & |
864 |
a(5,atom2)*(radcomyj) + & |
865 |
a(8,atom2)*(radcomzj) |
866 |
fzjj = a(3,atom2)*(radcomxj)+ & |
867 |
a(6,atom2)*(radcomyj) + & |
868 |
a(9,atom2)*(radcomzj) |
869 |
#endif |
870 |
|
871 |
fxij = -fxii |
872 |
fyij = -fyii |
873 |
fzij = -fzii |
874 |
|
875 |
fxji = -fxjj |
876 |
fyji = -fyjj |
877 |
fzji = -fzjj |
878 |
|
879 |
! now assemble these with the radial-only terms: |
880 |
|
881 |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji) |
882 |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji) |
883 |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji) |
884 |
|
885 |
#ifdef IS_MPI |
886 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
887 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
888 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
889 |
|
890 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
891 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
892 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
893 |
#else |
894 |
f(1,atom1) = f(1,atom1) + fxradial |
895 |
f(2,atom1) = f(2,atom1) + fyradial |
896 |
f(3,atom1) = f(3,atom1) + fzradial |
897 |
|
898 |
f(1,atom2) = f(1,atom2) - fxradial |
899 |
f(2,atom2) = f(2,atom2) - fyradial |
900 |
f(3,atom2) = f(3,atom2) - fzradial |
901 |
#endif |
902 |
|
903 |
#ifdef IS_MPI |
904 |
id1 = AtomRowToGlobal(atom1) |
905 |
id2 = AtomColToGlobal(atom2) |
906 |
#else |
907 |
id1 = atom1 |
908 |
id2 = atom2 |
909 |
#endif |
910 |
|
911 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
912 |
|
913 |
fpair(1) = fpair(1) + fxradial |
914 |
fpair(2) = fpair(2) + fyradial |
915 |
fpair(3) = fpair(3) + fzradial |
916 |
|
917 |
endif |
918 |
endif |
919 |
end subroutine do_sticky_power_pair |
920 |
|
921 |
end module sticky |