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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 1.15 2005-10-12 18:59:16 chuckv Exp $, $Date: 2005-10-12 18:59:16 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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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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#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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end type StickyList |
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|
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type(StickyList), dimension(:),allocatable :: StickyMap |
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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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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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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 |
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|
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if (.not.allocated(StickyMap)) then |
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call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
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return |
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end if |
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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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call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
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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 |
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w = wi+wj |
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|
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zif = zi/rij - 0.6d0 |
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zis = zi/rij + 0.8d0 |
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|
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zjf = zj/rij - 0.6d0 |
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zjs = zj/rij + 0.8d0 |
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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 + 0.5d0*(v0*s*w + v0p*sp*wp) |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(STICKY_POT,atom1) = pot_row(STICKY_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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pot_col(STICKY_POT,atom2) = pot_col(STICKY_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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#else |
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pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
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#endif |
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endif |
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|
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dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
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dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
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dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
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|
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dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
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dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
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dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*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 = -2.0d0*xi*zi*uglyi/r3 |
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dwipdy = -2.0d0*yi*zi*uglyi/r3 |
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dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
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|
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dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
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dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
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dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
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|
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dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
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dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
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dwiduz = - 8.0d0*xi*yi*zi/r3 |
340 |
|
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dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
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dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
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dwjduz = - 8.0d0*xj*yj*zj/r3 |
344 |
|
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dwipdux = 2.0d0*yi*uglyi/rij |
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dwipduy = -2.0d0*xi*uglyi/rij |
347 |
dwipduz = 0.0d0 |
348 |
|
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dwjpdux = 2.0d0*yj*uglyj/rij |
350 |
dwjpduy = -2.0d0*xj*uglyj/rij |
351 |
dwjpduz = 0.0d0 |
352 |
|
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! do the torques first since they are easy: |
354 |
! remember that these are still in the body fixed axes |
355 |
|
356 |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
357 |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
358 |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
359 |
|
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txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
361 |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
362 |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
363 |
|
364 |
! go back to lab frame using transpose of rotation matrix: |
365 |
|
366 |
#ifdef IS_MPI |
367 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
368 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
369 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
370 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
371 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
372 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
373 |
|
374 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
375 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
376 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
377 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
378 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
379 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
380 |
#else |
381 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
382 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
383 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
384 |
|
385 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
386 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
387 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
388 |
#endif |
389 |
! Now, on to the forces: |
390 |
|
391 |
! first rotate the i terms back into the lab frame: |
392 |
|
393 |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
394 |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
395 |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
396 |
|
397 |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
398 |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
399 |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
400 |
|
401 |
#ifdef IS_MPI |
402 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
403 |
a_Row(4,atom1)*(radcomyi) + & |
404 |
a_Row(7,atom1)*(radcomzi) |
405 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
406 |
a_Row(5,atom1)*(radcomyi) + & |
407 |
a_Row(8,atom1)*(radcomzi) |
408 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
409 |
a_Row(6,atom1)*(radcomyi) + & |
410 |
a_Row(9,atom1)*(radcomzi) |
411 |
|
412 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
413 |
a_Col(4,atom2)*(radcomyj) + & |
414 |
a_Col(7,atom2)*(radcomzj) |
415 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
416 |
a_Col(5,atom2)*(radcomyj) + & |
417 |
a_Col(8,atom2)*(radcomzj) |
418 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
419 |
a_Col(6,atom2)*(radcomyj) + & |
420 |
a_Col(9,atom2)*(radcomzj) |
421 |
#else |
422 |
fxii = a(1,atom1)*(radcomxi) + & |
423 |
a(4,atom1)*(radcomyi) + & |
424 |
a(7,atom1)*(radcomzi) |
425 |
fyii = a(2,atom1)*(radcomxi) + & |
426 |
a(5,atom1)*(radcomyi) + & |
427 |
a(8,atom1)*(radcomzi) |
428 |
fzii = a(3,atom1)*(radcomxi) + & |
429 |
a(6,atom1)*(radcomyi) + & |
430 |
a(9,atom1)*(radcomzi) |
431 |
|
432 |
fxjj = a(1,atom2)*(radcomxj) + & |
433 |
a(4,atom2)*(radcomyj) + & |
434 |
a(7,atom2)*(radcomzj) |
435 |
fyjj = a(2,atom2)*(radcomxj) + & |
436 |
a(5,atom2)*(radcomyj) + & |
437 |
a(8,atom2)*(radcomzj) |
438 |
fzjj = a(3,atom2)*(radcomxj)+ & |
439 |
a(6,atom2)*(radcomyj) + & |
440 |
a(9,atom2)*(radcomzj) |
441 |
#endif |
442 |
|
443 |
fxij = -fxii |
444 |
fyij = -fyii |
445 |
fzij = -fzii |
446 |
|
447 |
fxji = -fxjj |
448 |
fyji = -fyjj |
449 |
fzji = -fzjj |
450 |
|
451 |
! now assemble these with the radial-only terms: |
452 |
|
453 |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
454 |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
455 |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
456 |
|
457 |
#ifdef IS_MPI |
458 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
459 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
460 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
461 |
|
462 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
463 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
464 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
465 |
#else |
466 |
f(1,atom1) = f(1,atom1) + fxradial |
467 |
f(2,atom1) = f(2,atom1) + fyradial |
468 |
f(3,atom1) = f(3,atom1) + fzradial |
469 |
|
470 |
f(1,atom2) = f(1,atom2) - fxradial |
471 |
f(2,atom2) = f(2,atom2) - fyradial |
472 |
f(3,atom2) = f(3,atom2) - fzradial |
473 |
#endif |
474 |
|
475 |
#ifdef IS_MPI |
476 |
id1 = AtomRowToGlobal(atom1) |
477 |
id2 = AtomColToGlobal(atom2) |
478 |
#else |
479 |
id1 = atom1 |
480 |
id2 = atom2 |
481 |
#endif |
482 |
|
483 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
484 |
|
485 |
fpair(1) = fpair(1) + fxradial |
486 |
fpair(2) = fpair(2) + fyradial |
487 |
fpair(3) = fpair(3) + fzradial |
488 |
|
489 |
endif |
490 |
endif |
491 |
end subroutine do_sticky_pair |
492 |
|
493 |
!! calculates the switching functions and their derivatives for a given |
494 |
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
495 |
|
496 |
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
497 |
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
498 |
|
499 |
! distances must be in angstroms |
500 |
|
501 |
if (r.lt.rl) then |
502 |
s = 1.0d0 |
503 |
dsdr = 0.0d0 |
504 |
elseif (r.gt.ru) then |
505 |
s = 0.0d0 |
506 |
dsdr = 0.0d0 |
507 |
else |
508 |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / & |
509 |
((ru - rl)**3) |
510 |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
511 |
endif |
512 |
|
513 |
if (r.lt.rlp) then |
514 |
sp = 1.0d0 |
515 |
dspdr = 0.0d0 |
516 |
elseif (r.gt.rup) then |
517 |
sp = 0.0d0 |
518 |
dspdr = 0.0d0 |
519 |
else |
520 |
sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / & |
521 |
((rup - rlp)**3) |
522 |
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
523 |
endif |
524 |
|
525 |
return |
526 |
end subroutine calc_sw_fnc |
527 |
|
528 |
subroutine destroyStickyTypes() |
529 |
if(allocated(StickyMap)) deallocate(StickyMap) |
530 |
end subroutine destroyStickyTypes |
531 |
|
532 |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
533 |
pot, A, f, t, do_pot) |
534 |
!! We assume that the rotation matrices have already been calculated |
535 |
!! and placed in the A array. |
536 |
|
537 |
!! i and j are pointers to the two SSD atoms |
538 |
|
539 |
integer, intent(in) :: atom1, atom2 |
540 |
real (kind=dp), intent(inout) :: rij, r2 |
541 |
real (kind=dp), dimension(3), intent(in) :: d |
542 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
543 |
real (kind=dp) :: pot, vpair, sw |
544 |
real (kind=dp), dimension(9,nLocal) :: A |
545 |
real (kind=dp), dimension(3,nLocal) :: f |
546 |
real (kind=dp), dimension(3,nLocal) :: t |
547 |
logical, intent(in) :: do_pot |
548 |
|
549 |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
550 |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
551 |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
552 |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
553 |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
554 |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
555 |
real (kind=dp) :: drdx, drdy, drdz |
556 |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
557 |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
558 |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
559 |
real (kind=dp) :: fxradial, fyradial, fzradial |
560 |
real (kind=dp) :: rijtest, rjitest |
561 |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
562 |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
563 |
integer :: id1, id2 |
564 |
integer :: me1, me2 |
565 |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
566 |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
567 |
real (kind=dp) :: frac1, frac2 |
568 |
|
569 |
if (.not.allocated(StickyMap)) then |
570 |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
571 |
return |
572 |
end if |
573 |
|
574 |
#ifdef IS_MPI |
575 |
me1 = atid_Row(atom1) |
576 |
me2 = atid_Col(atom2) |
577 |
#else |
578 |
me1 = atid(atom1) |
579 |
me2 = atid(atom2) |
580 |
#endif |
581 |
|
582 |
if (me1.eq.me2) then |
583 |
w0 = StickyMap(me1)%w0 |
584 |
v0 = StickyMap(me1)%v0 |
585 |
v0p = StickyMap(me1)%v0p |
586 |
rl = StickyMap(me1)%rl |
587 |
ru = StickyMap(me1)%ru |
588 |
rlp = StickyMap(me1)%rlp |
589 |
rup = StickyMap(me1)%rup |
590 |
rbig = StickyMap(me1)%rbig |
591 |
else |
592 |
! This is silly, but if you want 2 sticky types in your |
593 |
! simulation, we'll let you do it with the Lorentz- |
594 |
! Berthelot mixing rules. |
595 |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
596 |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
597 |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
598 |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
599 |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
600 |
rbig = max(ru, rup) |
601 |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
602 |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
603 |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
604 |
endif |
605 |
|
606 |
if ( rij .LE. rbig ) then |
607 |
|
608 |
rI = 1.0d0/rij |
609 |
rI2 = rI*rI |
610 |
rI3 = rI2*rI |
611 |
rI4 = rI2*rI2 |
612 |
rI5 = rI3*rI2 |
613 |
rI6 = rI3*rI3 |
614 |
rI7 = rI4*rI3 |
615 |
|
616 |
drdx = d(1) * rI |
617 |
drdy = d(2) * rI |
618 |
drdz = d(3) * rI |
619 |
|
620 |
#ifdef IS_MPI |
621 |
! rotate the inter-particle separation into the two different |
622 |
! body-fixed coordinate systems: |
623 |
|
624 |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
625 |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
626 |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
627 |
|
628 |
! negative sign because this is the vector from j to i: |
629 |
|
630 |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
631 |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
632 |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
633 |
#else |
634 |
! rotate the inter-particle separation into the two different |
635 |
! body-fixed coordinate systems: |
636 |
|
637 |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
638 |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
639 |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
640 |
|
641 |
! negative sign because this is the vector from j to i: |
642 |
|
643 |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
644 |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
645 |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
646 |
#endif |
647 |
|
648 |
xi2 = xi*xi |
649 |
yi2 = yi*yi |
650 |
zi2 = zi*zi |
651 |
zi3 = zi2*zi |
652 |
zi4 = zi2*zi2 |
653 |
zi5 = zi3*zi2 |
654 |
xihat = xi*rI |
655 |
yihat = yi*rI |
656 |
zihat = zi*rI |
657 |
|
658 |
xj2 = xj*xj |
659 |
yj2 = yj*yj |
660 |
zj2 = zj*zj |
661 |
zj3 = zj2*zj |
662 |
zj4 = zj2*zj2 |
663 |
zj5 = zj3*zj2 |
664 |
xjhat = xj*rI |
665 |
yjhat = yj*rI |
666 |
zjhat = zj*rI |
667 |
|
668 |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
669 |
|
670 |
frac1 = 0.25d0 |
671 |
frac2 = 0.75d0 |
672 |
|
673 |
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
674 |
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
675 |
|
676 |
wi2 = wi*wi |
677 |
wj2 = wj*wj |
678 |
|
679 |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
680 |
|
681 |
vpair = vpair + 0.5d0*(v0*s*w) |
682 |
|
683 |
if (do_pot) then |
684 |
#ifdef IS_MPI |
685 |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
686 |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
687 |
#else |
688 |
pot = pot + 0.5d0*(v0*s*w)*sw |
689 |
#endif |
690 |
endif |
691 |
|
692 |
dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
693 |
dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
694 |
dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
695 |
|
696 |
dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx |
697 |
dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy |
698 |
dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz |
699 |
|
700 |
dwjdx = ( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
701 |
dwjdy = ( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
702 |
dwjdz = ( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
703 |
|
704 |
dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx |
705 |
dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy |
706 |
dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz |
707 |
|
708 |
dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
709 |
dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
710 |
dwiduz = ( -8.0d0*xi*yi*zi*rI3 ) |
711 |
|
712 |
dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux |
713 |
dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy |
714 |
dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz |
715 |
|
716 |
dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
717 |
dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
718 |
dwjduz = ( -8.0d0*xj*yj*zj*rI3 ) |
719 |
|
720 |
dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux |
721 |
dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy |
722 |
dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz |
723 |
|
724 |
! do the torques first since they are easy: |
725 |
! remember that these are still in the body fixed axes |
726 |
|
727 |
txi = 0.5d0*(v0*s*dwidux)*sw |
728 |
tyi = 0.5d0*(v0*s*dwiduy)*sw |
729 |
tzi = 0.5d0*(v0*s*dwiduz)*sw |
730 |
|
731 |
txj = 0.5d0*(v0*s*dwjdux)*sw |
732 |
tyj = 0.5d0*(v0*s*dwjduy)*sw |
733 |
tzj = 0.5d0*(v0*s*dwjduz)*sw |
734 |
|
735 |
! go back to lab frame using transpose of rotation matrix: |
736 |
|
737 |
#ifdef IS_MPI |
738 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
739 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
740 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
741 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
742 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
743 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
744 |
|
745 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
746 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
747 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
748 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
749 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
750 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
751 |
#else |
752 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
753 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
754 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
755 |
|
756 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
757 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
758 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
759 |
#endif |
760 |
! Now, on to the forces: |
761 |
|
762 |
! first rotate the i terms back into the lab frame: |
763 |
|
764 |
radcomxi = (v0*s*dwidx)*sw |
765 |
radcomyi = (v0*s*dwidy)*sw |
766 |
radcomzi = (v0*s*dwidz)*sw |
767 |
|
768 |
radcomxj = (v0*s*dwjdx)*sw |
769 |
radcomyj = (v0*s*dwjdy)*sw |
770 |
radcomzj = (v0*s*dwjdz)*sw |
771 |
|
772 |
#ifdef IS_MPI |
773 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
774 |
a_Row(4,atom1)*(radcomyi) + & |
775 |
a_Row(7,atom1)*(radcomzi) |
776 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
777 |
a_Row(5,atom1)*(radcomyi) + & |
778 |
a_Row(8,atom1)*(radcomzi) |
779 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
780 |
a_Row(6,atom1)*(radcomyi) + & |
781 |
a_Row(9,atom1)*(radcomzi) |
782 |
|
783 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
784 |
a_Col(4,atom2)*(radcomyj) + & |
785 |
a_Col(7,atom2)*(radcomzj) |
786 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
787 |
a_Col(5,atom2)*(radcomyj) + & |
788 |
a_Col(8,atom2)*(radcomzj) |
789 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
790 |
a_Col(6,atom2)*(radcomyj) + & |
791 |
a_Col(9,atom2)*(radcomzj) |
792 |
#else |
793 |
fxii = a(1,atom1)*(radcomxi) + & |
794 |
a(4,atom1)*(radcomyi) + & |
795 |
a(7,atom1)*(radcomzi) |
796 |
fyii = a(2,atom1)*(radcomxi) + & |
797 |
a(5,atom1)*(radcomyi) + & |
798 |
a(8,atom1)*(radcomzi) |
799 |
fzii = a(3,atom1)*(radcomxi) + & |
800 |
a(6,atom1)*(radcomyi) + & |
801 |
a(9,atom1)*(radcomzi) |
802 |
|
803 |
fxjj = a(1,atom2)*(radcomxj) + & |
804 |
a(4,atom2)*(radcomyj) + & |
805 |
a(7,atom2)*(radcomzj) |
806 |
fyjj = a(2,atom2)*(radcomxj) + & |
807 |
a(5,atom2)*(radcomyj) + & |
808 |
a(8,atom2)*(radcomzj) |
809 |
fzjj = a(3,atom2)*(radcomxj)+ & |
810 |
a(6,atom2)*(radcomyj) + & |
811 |
a(9,atom2)*(radcomzj) |
812 |
#endif |
813 |
|
814 |
fxij = -fxii |
815 |
fyij = -fyii |
816 |
fzij = -fzii |
817 |
|
818 |
fxji = -fxjj |
819 |
fyji = -fyjj |
820 |
fzji = -fzjj |
821 |
|
822 |
! now assemble these with the radial-only terms: |
823 |
|
824 |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji) |
825 |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji) |
826 |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji) |
827 |
|
828 |
#ifdef IS_MPI |
829 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
830 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
831 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
832 |
|
833 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
834 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
835 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
836 |
#else |
837 |
f(1,atom1) = f(1,atom1) + fxradial |
838 |
f(2,atom1) = f(2,atom1) + fyradial |
839 |
f(3,atom1) = f(3,atom1) + fzradial |
840 |
|
841 |
f(1,atom2) = f(1,atom2) - fxradial |
842 |
f(2,atom2) = f(2,atom2) - fyradial |
843 |
f(3,atom2) = f(3,atom2) - fzradial |
844 |
#endif |
845 |
|
846 |
#ifdef IS_MPI |
847 |
id1 = AtomRowToGlobal(atom1) |
848 |
id2 = AtomColToGlobal(atom2) |
849 |
#else |
850 |
id1 = atom1 |
851 |
id2 = atom2 |
852 |
#endif |
853 |
|
854 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
855 |
|
856 |
fpair(1) = fpair(1) + fxradial |
857 |
fpair(2) = fpair(2) + fyradial |
858 |
fpair(3) = fpair(3) + fzradial |
859 |
|
860 |
endif |
861 |
endif |
862 |
end subroutine do_sticky_power_pair |
863 |
|
864 |
end module sticky |