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gezelter |
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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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gezelter |
115 |
module dipole_dipole |
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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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PRIVATE |
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real(kind=dp), parameter :: pre = 14.38362_dp |
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gezelter |
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public :: newDipoleType |
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public :: do_dipole_pair |
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public :: getDipoleMoment |
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gezelter |
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type :: MomentList |
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gezelter |
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integer :: c_ident |
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gezelter |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
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type(MomentList), dimension(:),allocatable :: MomentMap |
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contains |
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gezelter |
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subroutine newDipoleType(c_ident, dipole_moment, status) |
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integer,intent(in) :: c_ident |
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gezelter |
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real(kind=dp),intent(in) :: dipole_moment |
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integer,intent(out) :: status |
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gezelter |
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integer :: nAtypes, myATID |
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gezelter |
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status = 0 |
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gezelter |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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gezelter |
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!! Be simple-minded and assume that we need a MomentMap that |
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!! is the same size as the total number of atom types |
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gezelter |
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gezelter |
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if (.not.allocated(MomentMap)) then |
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nAtypes = getSize(atypes) |
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gezelter |
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gezelter |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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if (.not. allocated(MomentMap)) then |
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allocate(MomentMap(nAtypes)) |
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endif |
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end if |
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gezelter |
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if (myATID .gt. size(MomentMap)) then |
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status = -1 |
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return |
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gezelter |
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endif |
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gezelter |
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gezelter |
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! set the values for MomentMap for this atom type: |
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gezelter |
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MomentMap(myATID)%c_ident = c_ident |
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MomentMap(myATID)%dipole_moment = dipole_moment |
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gezelter |
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end subroutine newDipoleType |
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function getDipoleMoment(atid) result (dm) |
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integer, intent(in) :: atid |
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integer :: localError |
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real(kind=dp) :: dm |
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gezelter |
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if (.not.allocated(MomentMap)) then |
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call handleError("dipole-dipole", "no MomentMap was present before first call of getDipoleMoment!") |
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return |
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end if |
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gezelter |
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dm = MomentMap(atid)%dipole_moment |
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end function getDipoleMoment |
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subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, eFrame, f, t, do_pot) |
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logical :: do_pot |
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integer atom1, atom2, me1, me2, id1, id2 |
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integer :: localError |
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real(kind=dp) :: rij, mu1, mu2 |
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real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
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real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
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real(kind=dp) :: sw, vpair, vterm |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3) :: d, fpair |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
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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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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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gezelter |
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if (.not.allocated(MomentMap)) then |
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call handleError("dipole-dipole", "no MomentMap was present before first call of do_dipole_pair!") |
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return |
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end if |
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gezelter |
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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ul1(1) = eFrame_Row(3,atom1) |
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ul1(2) = eFrame_Row(6,atom1) |
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ul1(3) = eFrame_Row(9,atom1) |
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me2 = atid_Col(atom2) |
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ul2(1) = eFrame_Col(3,atom2) |
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ul2(2) = eFrame_Col(6,atom2) |
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ul2(3) = eFrame_Col(9,atom2) |
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gezelter |
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#else |
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me1 = atid(atom1) |
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ul1(1) = eFrame(3,atom1) |
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ul1(2) = eFrame(6,atom1) |
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ul1(3) = eFrame(9,atom1) |
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gezelter |
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me2 = atid(atom2) |
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ul2(1) = eFrame(3,atom2) |
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ul2(2) = eFrame(6,atom2) |
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ul2(3) = eFrame(9,atom2) |
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gezelter |
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#endif |
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mu1 = MomentMap(me1)%dipole_moment |
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mu2 = MomentMap(me2)%dipole_moment |
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r3 = r2*rij |
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r5 = r3*r2 |
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rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
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rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
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dip2 = pre * mu1 * mu2 |
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dfact1 = 3.0d0*dip2 / r2 |
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dfact2 = 3.0d0*dip2 / r5 |
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vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
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vpair = vpair + vterm |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*sw |
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pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*sw |
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#else |
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pot = pot + vterm*sw |
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#endif |
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endif |
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dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*sw |
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dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*sw |
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dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - & |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*sw |
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dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*sw |
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dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*sw |
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dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*sw |
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dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*sw |
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dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*sw |
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dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*sw |
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#ifdef IS_MPI |
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f_Row(1,atom1) = f_Row(1,atom1) + dudx |
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f_Row(2,atom1) = f_Row(2,atom1) + dudy |
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f_Row(3,atom1) = f_Row(3,atom1) + dudz |
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f_Col(1,atom2) = f_Col(1,atom2) - dudx |
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f_Col(2,atom2) = f_Col(2,atom2) - dudy |
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f_Col(3,atom2) = f_Col(3,atom2) - dudz |
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t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
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t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
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t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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#else |
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f(1,atom1) = f(1,atom1) + dudx |
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f(2,atom1) = f(2,atom1) + dudy |
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f(3,atom1) = f(3,atom1) + dudz |
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f(1,atom2) = f(1,atom2) - dudx |
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f(2,atom2) = f(2,atom2) - dudy |
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f(3,atom2) = f(3,atom2) - dudz |
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t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
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t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
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t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
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t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
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t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
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t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
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#endif |
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#ifdef IS_MPI |
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id1 = AtomRowToGlobal(atom1) |
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id2 = AtomColToGlobal(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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fpair(1) = fpair(1) + dudx |
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fpair(2) = fpair(2) + dudy |
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fpair(3) = fpair(3) + dudz |
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endif |
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return |
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end subroutine do_dipole_pair |
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end module dipole_dipole |
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gezelter |
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