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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. 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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!! 2. 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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!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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!! research, please cite the appropriate papers when you publish your |
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!! work. Good starting points are: |
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!! |
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!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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!! [4] Vardeman & Gezelter, in progress (2009). |
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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 $Id$, $Date$, $Name: not supported by cvs2svn $, $Revision$ |
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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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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) = 1.0_dp |
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sCubVals(2) = 0.0_dp |
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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) = 1.0_dp |
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spCubVals(2) = 0.0_dp |
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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, me1, me2, d, rij, r2, sw, vpair, fpair, & |
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pot, A1, A2, f1, t1, t2, 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, me1, me2 |
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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) :: A1, A2 |
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real (kind=dp), dimension(3) :: f1 |
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real (kind=dp), dimension(3) :: t1, t2 |
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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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|
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real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig, dx |
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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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! 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 = A1(1)*d(1) + A1(2)*d(2) + A1(3)*d(3) |
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yi = A1(4)*d(1) + A1(5)*d(2) + A1(6)*d(3) |
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zi = A1(7)*d(1) + A1(8)*d(2) + A1(9)*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 = -(A2(1)*d(1) + A2(2)*d(2) + A2(3)*d(3)) |
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yj = -(A2(4)*d(1) + A2(5)*d(2) + A2(6)*d(3)) |
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zj = -(A2(7)*d(1) + A2(8)*d(2) + A2(9)*d(3)) |
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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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! calculate the switching info. from the splines |
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if (me1.eq.me2) then |
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s = 0.0_dp |
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dsdr = 0.0_dp |
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sp = 0.0_dp |
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dspdr = 0.0_dp |
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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 = 1.0_dp |
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dsdr = 0.0_dp |
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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*(2.0_dp * StickyMap(me1)%stickySpline%c(1) + & |
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3.0_dp * 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 = 1.0_dp |
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dspdr = 0.0_dp |
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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*(2.0_dp * StickyMap(me1)%stickySplineP%c(1) + & |
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3.0_dp * 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 = 2.0_dp*(xi2-yi2)*zi / r3 |
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wj = 2.0_dp*(xj2-yj2)*zj / r3 |
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w = wi+wj |
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|
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zif = zi/rij - 0.6_dp |
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zis = zi/rij + 0.8_dp |
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|
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zjf = zj/rij - 0.6_dp |
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zjs = zj/rij + 0.8_dp |
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|
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wip = zif*zif*zis*zis - w0 |
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wjp = zjf*zjf*zjs*zjs - w0 |
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wp = wip + wjp |
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|
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vpair = vpair + 0.5_dp*(v0*s*w + v0p*sp*wp) |
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|
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pot = pot + 0.5_dp*(v0*s*w + v0p*sp*wp)*sw |
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|
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dwidx = 4.0_dp*xi*zi/r3 - 6.0_dp*xi*zi*(xi2-yi2)/r5 |
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dwidy = - 4.0_dp*yi*zi/r3 - 6.0_dp*yi*zi*(xi2-yi2)/r5 |
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dwidz = 2.0_dp*(xi2-yi2)/r3 - 6.0_dp*zi2*(xi2-yi2)/r5 |
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|
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dwjdx = 4.0_dp*xj*zj/r3 - 6.0_dp*xj*zj*(xj2-yj2)/r5 |
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dwjdy = - 4.0_dp*yj*zj/r3 - 6.0_dp*yj*zj*(xj2-yj2)/r5 |
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dwjdz = 2.0_dp*(xj2-yj2)/r3 - 6.0_dp*zj2*(xj2-yj2)/r5 |
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|
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uglyi = zif*zif*zis + zif*zis*zis |
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uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
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|
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dwipdx = -2.0_dp*xi*zi*uglyi/r3 |
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dwipdy = -2.0_dp*yi*zi*uglyi/r3 |
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dwipdz = 2.0_dp*(1.0_dp/rij - zi2/r3)*uglyi |
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|
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dwjpdx = -2.0_dp*xj*zj*uglyj/r3 |
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dwjpdy = -2.0_dp*yj*zj*uglyj/r3 |
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dwjpdz = 2.0_dp*(1.0_dp/rij - zj2/r3)*uglyj |
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|
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dwidux = 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))/r3 |
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dwiduy = 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))/r3 |
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dwiduz = - 8.0_dp*xi*yi*zi/r3 |
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|
| 363 |
dwjdux = 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))/r3 |
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dwjduy = 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))/r3 |
| 365 |
dwjduz = - 8.0_dp*xj*yj*zj/r3 |
| 366 |
|
| 367 |
dwipdux = 2.0_dp*yi*uglyi/rij |
| 368 |
dwipduy = -2.0_dp*xi*uglyi/rij |
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dwipduz = 0.0_dp |
| 370 |
|
| 371 |
dwjpdux = 2.0_dp*yj*uglyj/rij |
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dwjpduy = -2.0_dp*xj*uglyj/rij |
| 373 |
dwjpduz = 0.0_dp |
| 374 |
|
| 375 |
! do the torques first since they are easy: |
| 376 |
! remember that these are still in the body fixed axes |
| 377 |
|
| 378 |
txi = 0.5_dp*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
| 379 |
tyi = 0.5_dp*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
| 380 |
tzi = 0.5_dp*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
| 381 |
|
| 382 |
txj = 0.5_dp*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
| 383 |
tyj = 0.5_dp*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
| 384 |
tzj = 0.5_dp*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
| 385 |
|
| 386 |
! go back to lab frame using transpose of rotation matrix: |
| 387 |
|
| 388 |
t1(1) = t1(1) + a1(1)*txi + a1(4)*tyi + a1(7)*tzi |
| 389 |
t1(2) = t1(2) + a1(2)*txi + a1(5)*tyi + a1(8)*tzi |
| 390 |
t1(3) = t1(3) + a1(3)*txi + a1(6)*tyi + a1(9)*tzi |
| 391 |
|
| 392 |
t2(1) = t2(1) + a2(1)*txj + a2(4)*tyj + a2(7)*tzj |
| 393 |
t2(2) = t2(2) + a2(2)*txj + a2(5)*tyj + a2(8)*tzj |
| 394 |
t2(3) = t2(3) + a2(3)*txj + a2(6)*tyj + a2(9)*tzj |
| 395 |
|
| 396 |
! Now, on to the forces: |
| 397 |
|
| 398 |
! first rotate the i terms back into the lab frame: |
| 399 |
|
| 400 |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
| 401 |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
| 402 |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
| 403 |
|
| 404 |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
| 405 |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
| 406 |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
| 407 |
|
| 408 |
fxii = a1(1)*(radcomxi) + a1(4)*(radcomyi) + a1(7)*(radcomzi) |
| 409 |
fyii = a1(2)*(radcomxi) + a1(5)*(radcomyi) + a1(8)*(radcomzi) |
| 410 |
fzii = a1(3)*(radcomxi) + a1(6)*(radcomyi) + a1(9)*(radcomzi) |
| 411 |
|
| 412 |
fxjj = a2(1)*(radcomxj) + a2(4)*(radcomyj) + a2(7)*(radcomzj) |
| 413 |
fyjj = a2(2)*(radcomxj) + a2(5)*(radcomyj) + a2(8)*(radcomzj) |
| 414 |
fzjj = a2(3)*(radcomxj) + a2(6)*(radcomyj) + a2(9)*(radcomzj) |
| 415 |
|
| 416 |
fxij = -fxii |
| 417 |
fyij = -fyii |
| 418 |
fzij = -fzii |
| 419 |
|
| 420 |
fxji = -fxjj |
| 421 |
fyji = -fyjj |
| 422 |
fzji = -fzjj |
| 423 |
|
| 424 |
! now assemble these with the radial-only terms: |
| 425 |
|
| 426 |
fxradial = 0.5_dp*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
| 427 |
fyradial = 0.5_dp*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
| 428 |
fzradial = 0.5_dp*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
| 429 |
|
| 430 |
f1(1) = f1(1) + fxradial |
| 431 |
f1(2) = f1(2) + fyradial |
| 432 |
f1(3) = f1(3) + fzradial |
| 433 |
|
| 434 |
endif |
| 435 |
end subroutine do_sticky_pair |
| 436 |
|
| 437 |
!! calculates the switching functions and their derivatives for a given |
| 438 |
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
| 439 |
|
| 440 |
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
| 441 |
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
| 442 |
|
| 443 |
! distances must be in angstroms |
| 444 |
s = 0.0_dp |
| 445 |
dsdr = 0.0_dp |
| 446 |
sp = 0.0_dp |
| 447 |
dspdr = 0.0_dp |
| 448 |
|
| 449 |
if (r.lt.ru) then |
| 450 |
if (r.lt.rl) then |
| 451 |
s = 1.0_dp |
| 452 |
dsdr = 0.0_dp |
| 453 |
else |
| 454 |
s = ((ru + 2.0_dp*r - 3.0_dp*rl) * (ru-r)**2) / & |
| 455 |
((ru - rl)**3) |
| 456 |
dsdr = 6.0_dp*(r-ru)*(r-rl)/((ru - rl)**3) |
| 457 |
endif |
| 458 |
endif |
| 459 |
|
| 460 |
if (r.lt.rup) then |
| 461 |
if (r.lt.rlp) then |
| 462 |
sp = 1.0_dp |
| 463 |
dspdr = 0.0_dp |
| 464 |
else |
| 465 |
sp = ((rup + 2.0_dp*r - 3.0_dp*rlp) * (rup-r)**2) / & |
| 466 |
((rup - rlp)**3) |
| 467 |
dspdr = 6.0_dp*(r-rup)*(r-rlp)/((rup - rlp)**3) |
| 468 |
endif |
| 469 |
endif |
| 470 |
|
| 471 |
return |
| 472 |
end subroutine calc_sw_fnc |
| 473 |
|
| 474 |
subroutine destroyStickyTypes() |
| 475 |
if(allocated(StickyMap)) deallocate(StickyMap) |
| 476 |
end subroutine destroyStickyTypes |
| 477 |
|
| 478 |
subroutine do_sticky_power_pair(atom1, atom2, me1, me2, d, rij, r2, sw, vpair, fpair, & |
| 479 |
pot, A1, A2, f1, t1, t2, do_pot) |
| 480 |
|
| 481 |
!! i and j are pointers to the two SSD atoms |
| 482 |
|
| 483 |
integer, intent(in) :: atom1, atom2 |
| 484 |
real (kind=dp), intent(inout) :: rij, r2 |
| 485 |
real (kind=dp), dimension(3), intent(in) :: d |
| 486 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 487 |
real (kind=dp) :: pot, vpair, sw |
| 488 |
real (kind=dp), dimension(9) :: A1, A2 |
| 489 |
real (kind=dp), dimension(3) :: f1 |
| 490 |
real (kind=dp), dimension(3) :: t1, t2 |
| 491 |
logical, intent(in) :: do_pot |
| 492 |
|
| 493 |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 494 |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
| 495 |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
| 496 |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
| 497 |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 498 |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 499 |
real (kind=dp) :: drdx, drdy, drdz |
| 500 |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
| 501 |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
| 502 |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
| 503 |
real (kind=dp) :: fxradial, fyradial, fzradial |
| 504 |
real (kind=dp) :: rijtest, rjitest |
| 505 |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
| 506 |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
| 507 |
integer :: id1, id2 |
| 508 |
integer :: me1, me2 |
| 509 |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
| 510 |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
| 511 |
real (kind=dp) :: frac1, frac2 |
| 512 |
|
| 513 |
if (.not.allocated(StickyMap)) then |
| 514 |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
| 515 |
return |
| 516 |
end if |
| 517 |
|
| 518 |
if (me1.eq.me2) then |
| 519 |
w0 = StickyMap(me1)%w0 |
| 520 |
v0 = StickyMap(me1)%v0 |
| 521 |
v0p = StickyMap(me1)%v0p |
| 522 |
rl = StickyMap(me1)%rl |
| 523 |
ru = StickyMap(me1)%ru |
| 524 |
rlp = StickyMap(me1)%rlp |
| 525 |
rup = StickyMap(me1)%rup |
| 526 |
rbig = StickyMap(me1)%rbig |
| 527 |
else |
| 528 |
! This is silly, but if you want 2 sticky types in your |
| 529 |
! simulation, we'll let you do it with the Lorentz- |
| 530 |
! Berthelot mixing rules. |
| 531 |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
| 532 |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
| 533 |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
| 534 |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
| 535 |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
| 536 |
rbig = max(ru, rup) |
| 537 |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
| 538 |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
| 539 |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
| 540 |
endif |
| 541 |
|
| 542 |
if ( rij .LE. rbig ) then |
| 543 |
|
| 544 |
rI = 1.0_dp/rij |
| 545 |
rI2 = rI*rI |
| 546 |
rI3 = rI2*rI |
| 547 |
rI4 = rI2*rI2 |
| 548 |
rI5 = rI3*rI2 |
| 549 |
rI6 = rI3*rI3 |
| 550 |
rI7 = rI4*rI3 |
| 551 |
|
| 552 |
drdx = d(1) * rI |
| 553 |
drdy = d(2) * rI |
| 554 |
drdz = d(3) * rI |
| 555 |
|
| 556 |
! rotate the inter-particle separation into the two different |
| 557 |
! body-fixed coordinate systems: |
| 558 |
|
| 559 |
xi = A1(1)*d(1) + A1(2)*d(2) + A1(3)*d(3) |
| 560 |
yi = A1(4)*d(1) + A1(5)*d(2) + A1(6)*d(3) |
| 561 |
zi = A1(7)*d(1) + A1(8)*d(2) + A1(9)*d(3) |
| 562 |
|
| 563 |
! negative sign because this is the vector from j to i: |
| 564 |
|
| 565 |
xj = -(A2(1)*d(1) + A2(2)*d(2) + A2(3)*d(3)) |
| 566 |
yj = -(A2(4)*d(1) + A2(5)*d(2) + A2(6)*d(3)) |
| 567 |
zj = -(A2(7)*d(1) + A2(8)*d(2) + A2(9)*d(3)) |
| 568 |
|
| 569 |
xi2 = xi*xi |
| 570 |
yi2 = yi*yi |
| 571 |
zi2 = zi*zi |
| 572 |
zi3 = zi2*zi |
| 573 |
zi4 = zi2*zi2 |
| 574 |
zi5 = zi3*zi2 |
| 575 |
xihat = xi*rI |
| 576 |
yihat = yi*rI |
| 577 |
zihat = zi*rI |
| 578 |
|
| 579 |
xj2 = xj*xj |
| 580 |
yj2 = yj*yj |
| 581 |
zj2 = zj*zj |
| 582 |
zj3 = zj2*zj |
| 583 |
zj4 = zj2*zj2 |
| 584 |
zj5 = zj3*zj2 |
| 585 |
xjhat = xj*rI |
| 586 |
yjhat = yj*rI |
| 587 |
zjhat = zj*rI |
| 588 |
|
| 589 |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
| 590 |
|
| 591 |
frac1 = 0.25_dp |
| 592 |
frac2 = 0.75_dp |
| 593 |
|
| 594 |
wi = 2.0_dp*(xi2-yi2)*zi*rI3 |
| 595 |
wj = 2.0_dp*(xj2-yj2)*zj*rI3 |
| 596 |
|
| 597 |
wi2 = wi*wi |
| 598 |
wj2 = wj*wj |
| 599 |
|
| 600 |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
| 601 |
|
| 602 |
vpair = vpair + 0.5_dp*(v0*s*w) |
| 603 |
|
| 604 |
pot = pot + 0.5_dp*(v0*s*w)*sw |
| 605 |
|
| 606 |
dwidx = ( 4.0_dp*xi*zi*rI3 - 6.0_dp*xi*zi*(xi2-yi2)*rI5 ) |
| 607 |
dwidy = ( -4.0_dp*yi*zi*rI3 - 6.0_dp*yi*zi*(xi2-yi2)*rI5 ) |
| 608 |
dwidz = ( 2.0_dp*(xi2-yi2)*rI3 - 6.0_dp*zi2*(xi2-yi2)*rI5 ) |
| 609 |
|
| 610 |
dwidx = frac1*3.0_dp*wi2*dwidx + frac2*dwidx |
| 611 |
dwidy = frac1*3.0_dp*wi2*dwidy + frac2*dwidy |
| 612 |
dwidz = frac1*3.0_dp*wi2*dwidz + frac2*dwidz |
| 613 |
|
| 614 |
dwjdx = ( 4.0_dp*xj*zj*rI3 - 6.0_dp*xj*zj*(xj2-yj2)*rI5 ) |
| 615 |
dwjdy = ( -4.0_dp*yj*zj*rI3 - 6.0_dp*yj*zj*(xj2-yj2)*rI5 ) |
| 616 |
dwjdz = ( 2.0_dp*(xj2-yj2)*rI3 - 6.0_dp*zj2*(xj2-yj2)*rI5 ) |
| 617 |
|
| 618 |
dwjdx = frac1*3.0_dp*wj2*dwjdx + frac2*dwjdx |
| 619 |
dwjdy = frac1*3.0_dp*wj2*dwjdy + frac2*dwjdy |
| 620 |
dwjdz = frac1*3.0_dp*wj2*dwjdz + frac2*dwjdz |
| 621 |
|
| 622 |
dwidux = ( 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))*rI3 ) |
| 623 |
dwiduy = ( 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))*rI3 ) |
| 624 |
dwiduz = ( -8.0_dp*xi*yi*zi*rI3 ) |
| 625 |
|
| 626 |
dwidux = frac1*3.0_dp*wi2*dwidux + frac2*dwidux |
| 627 |
dwiduy = frac1*3.0_dp*wi2*dwiduy + frac2*dwiduy |
| 628 |
dwiduz = frac1*3.0_dp*wi2*dwiduz + frac2*dwiduz |
| 629 |
|
| 630 |
dwjdux = ( 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))*rI3 ) |
| 631 |
dwjduy = ( 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))*rI3 ) |
| 632 |
dwjduz = ( -8.0_dp*xj*yj*zj*rI3 ) |
| 633 |
|
| 634 |
dwjdux = frac1*3.0_dp*wj2*dwjdux + frac2*dwjdux |
| 635 |
dwjduy = frac1*3.0_dp*wj2*dwjduy + frac2*dwjduy |
| 636 |
dwjduz = frac1*3.0_dp*wj2*dwjduz + frac2*dwjduz |
| 637 |
|
| 638 |
! do the torques first since they are easy: |
| 639 |
! remember that these are still in the body fixed axes |
| 640 |
|
| 641 |
txi = 0.5_dp*(v0*s*dwidux)*sw |
| 642 |
tyi = 0.5_dp*(v0*s*dwiduy)*sw |
| 643 |
tzi = 0.5_dp*(v0*s*dwiduz)*sw |
| 644 |
|
| 645 |
txj = 0.5_dp*(v0*s*dwjdux)*sw |
| 646 |
tyj = 0.5_dp*(v0*s*dwjduy)*sw |
| 647 |
tzj = 0.5_dp*(v0*s*dwjduz)*sw |
| 648 |
|
| 649 |
! go back to lab frame using transpose of rotation matrix: |
| 650 |
|
| 651 |
t1(1) = t1(1) + a1(1)*txi + a1(4)*tyi + a1(7)*tzi |
| 652 |
t1(2) = t1(2) + a1(2)*txi + a1(5)*tyi + a1(8)*tzi |
| 653 |
t1(3) = t1(3) + a1(3)*txi + a1(6)*tyi + a1(9)*tzi |
| 654 |
|
| 655 |
t2(1) = t2(1) + a2(1)*txj + a2(4)*tyj + a2(7)*tzj |
| 656 |
t2(2) = t2(2) + a2(2)*txj + a2(5)*tyj + a2(8)*tzj |
| 657 |
t2(3) = t2(3) + a2(3)*txj + a2(6)*tyj + a2(9)*tzj |
| 658 |
|
| 659 |
! Now, on to the forces: |
| 660 |
|
| 661 |
! first rotate the i terms back into the lab frame: |
| 662 |
|
| 663 |
radcomxi = (v0*s*dwidx)*sw |
| 664 |
radcomyi = (v0*s*dwidy)*sw |
| 665 |
radcomzi = (v0*s*dwidz)*sw |
| 666 |
|
| 667 |
radcomxj = (v0*s*dwjdx)*sw |
| 668 |
radcomyj = (v0*s*dwjdy)*sw |
| 669 |
radcomzj = (v0*s*dwjdz)*sw |
| 670 |
|
| 671 |
fxii = a1(1)*(radcomxi) + a1(4)*(radcomyi) + a1(7)*(radcomzi) |
| 672 |
fyii = a1(2)*(radcomxi) + a1(5)*(radcomyi) + a1(8)*(radcomzi) |
| 673 |
fzii = a1(3)*(radcomxi) + a1(6)*(radcomyi) + a1(9)*(radcomzi) |
| 674 |
|
| 675 |
fxjj = a2(1)*(radcomxj) + a2(4)*(radcomyj) + a2(7)*(radcomzj) |
| 676 |
fyjj = a2(2)*(radcomxj) + a2(5)*(radcomyj) + a2(8)*(radcomzj) |
| 677 |
fzjj = a2(3)*(radcomxj) + a2(6)*(radcomyj) + a2(9)*(radcomzj) |
| 678 |
|
| 679 |
fxij = -fxii |
| 680 |
fyij = -fyii |
| 681 |
fzij = -fzii |
| 682 |
|
| 683 |
fxji = -fxjj |
| 684 |
fyji = -fyjj |
| 685 |
fzji = -fzjj |
| 686 |
|
| 687 |
! now assemble these with the radial-only terms: |
| 688 |
|
| 689 |
fxradial = 0.5_dp*(v0*dsdr*w*drdx + fxii + fxji) |
| 690 |
fyradial = 0.5_dp*(v0*dsdr*w*drdy + fyii + fyji) |
| 691 |
fzradial = 0.5_dp*(v0*dsdr*w*drdz + fzii + fzji) |
| 692 |
|
| 693 |
f1(1) = f1(1) + fxradial |
| 694 |
f1(2) = f1(2) + fyradial |
| 695 |
f1(3) = f1(3) + fzradial |
| 696 |
|
| 697 |
endif |
| 698 |
end subroutine do_sticky_power_pair |
| 699 |
|
| 700 |
end module sticky |
