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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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module reaction_field |
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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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|
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real(kind=dp), save :: rrf = 1.0_dp |
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real(kind=dp), save :: rt |
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real(kind=dp), save :: dielect = 1.0_dp |
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real(kind=dp), save :: rrfsq = 1.0_dp |
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real(kind=dp), save :: pre |
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logical, save :: haveCutoffs = .false. |
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logical, save :: haveMomentMap = .false. |
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logical, save :: haveDielectric = .false. |
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|
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type :: MomentList |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
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|
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type(MomentList), dimension(:),allocatable :: MomentMap |
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|
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PUBLIC::initialize_rf |
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PUBLIC::setCutoffsRF |
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PUBLIC::accumulate_rf |
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PUBLIC::accumulate_self_rf |
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PUBLIC::reaction_field_final |
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PUBLIC::rf_correct_forces |
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|
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contains |
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|
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subroutine initialize_rf(this_dielect) |
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real(kind=dp), intent(in) :: this_dielect |
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|
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dielect = this_dielect |
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|
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pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
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|
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haveDielectric = .true. |
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|
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return |
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end subroutine initialize_rf |
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|
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subroutine setCutoffsRF( this_rrf, this_rt ) |
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|
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real(kind=dp), intent(in) :: this_rrf, this_rt |
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|
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rrf = this_rrf |
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rt = this_rt |
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|
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rrfsq = rrf * rrf |
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pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
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|
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haveCutoffs = .true. |
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|
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end subroutine setCutoffsRF |
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|
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subroutine createMomentMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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real (kind=DP) :: thisDP |
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logical :: thisProperty |
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|
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status = 0 |
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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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status = -1 |
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return |
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end if |
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|
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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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|
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do i = 1, nAtypes |
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|
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call getElementProperty(atypes, i, "is_DP", thisProperty) |
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|
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if (thisProperty) then |
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call getElementProperty(atypes, i, "dipole_moment", thisDP) |
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MomentMap(i)%dipole_moment = thisDP |
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endif |
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|
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end do |
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|
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haveMomentMap = .true. |
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|
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end subroutine createMomentMap |
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|
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subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper) |
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|
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integer, intent(in) :: atom1, atom2 |
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real (kind = dp), intent(in) :: rij |
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real (kind = dp), dimension(9,nLocal) :: eFrame |
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|
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integer :: me1, me2 |
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real (kind = dp), intent(in) :: taper |
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real (kind = dp):: mu1, mu2 |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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|
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integer :: localError |
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|
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if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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|
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if (.not.haveMomentMap) then |
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localError = 0 |
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call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("reaction-field", "MomentMap creation failed!") |
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return |
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end if |
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endif |
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|
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|
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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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|
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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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#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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|
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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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#endif |
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|
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mu1 = MomentMap(me1)%dipole_moment |
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mu2 = MomentMap(me2)%dipole_moment |
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|
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#ifdef IS_MPI |
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rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
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rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
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rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
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|
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rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
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rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
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rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
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#else |
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rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
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rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
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rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
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|
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rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
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rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
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rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
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#endif |
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|
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|
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return |
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end subroutine accumulate_rf |
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|
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subroutine accumulate_self_rf(atom1, mu1, eFrame) |
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|
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integer, intent(in) :: atom1 |
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real(kind=dp), intent(in) :: mu1 |
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real(kind=dp), dimension(9,nLocal) :: eFrame |
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|
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!! should work for both MPI and non-MPI version since this is not pairwise. |
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rf(1,atom1) = rf(1,atom1) + eFrame(3,atom1)*mu1 |
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rf(2,atom1) = rf(2,atom1) + eFrame(6,atom1)*mu1 |
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rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1 |
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|
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return |
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end subroutine accumulate_self_rf |
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|
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subroutine reaction_field_final(a1, mu1, eFrame, rfpot, t, do_pot) |
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|
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integer, intent(in) :: a1 |
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real (kind=dp), intent(in) :: mu1 |
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real (kind=dp), intent(inout) :: rfpot |
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logical, intent(in) :: do_pot |
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real (kind = dp), dimension(9,nLocal) :: eFrame |
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real (kind = dp), dimension(3,nLocal) :: t |
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|
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integer :: localError |
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|
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if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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|
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if (.not.haveMomentMap) then |
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localError = 0 |
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call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("reaction-field", "MomentMap creation failed!") |
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return |
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end if |
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endif |
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|
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! compute torques on dipoles: |
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! pre converts from mu in units of debye to kcal/mol |
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|
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! The torque contribution is dipole cross reaction_field |
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|
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t(1,a1) = t(1,a1) + pre*mu1*(eFrame(6,a1)*rf(3,a1) - eFrame(9,a1)*rf(2,a1)) |
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t(2,a1) = t(2,a1) + pre*mu1*(eFrame(9,a1)*rf(1,a1) - eFrame(3,a1)*rf(3,a1)) |
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t(3,a1) = t(3,a1) + pre*mu1*(eFrame(3,a1)*rf(2,a1) - eFrame(6,a1)*rf(1,a1)) |
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|
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! the potential contribution is -1/2 dipole dot reaction_field |
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|
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if (do_pot) then |
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rfpot = rfpot - 0.5d0 * pre * mu1 * & |
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(rf(1,a1)*eFrame(3,a1) + rf(2,a1)*eFrame(6,a1) + rf(3,a1)*eFrame(9,a1)) |
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endif |
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|
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return |
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end subroutine reaction_field_final |
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|
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subroutine rf_correct_forces(atom1, atom2, d, rij, eFrame, taper, f, fpair) |
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|
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integer, intent(in) :: atom1, atom2 |
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real(kind=dp), dimension(3), intent(in) :: d |
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real(kind=dp), intent(in) :: rij, taper |
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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), intent(inout) :: fpair |
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|
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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real (kind = dp) :: dtdr |
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real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
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integer :: me1, me2, id1, id2 |
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real (kind = dp) :: mu1, mu2 |
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|
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integer :: localError |
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|
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if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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|
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if (.not.haveMomentMap) then |
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localError = 0 |
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call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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call handleError("reaction-field", "MomentMap creation failed!") |
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return |
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end if |
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endif |
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|
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if (rij.le.rrf) then |
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|
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if (rij.lt.rt) then |
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dtdr = 0.0d0 |
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else |
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! write(*,*) 'rf correct in taper region' |
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dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
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endif |
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|
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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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|
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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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#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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|
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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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#endif |
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|
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mu1 = MomentMap(me1)%dipole_moment |
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mu2 = MomentMap(me2)%dipole_moment |
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|
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
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|
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dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
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dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
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dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
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|
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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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|
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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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#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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|
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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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#endif |
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|
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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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|
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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|
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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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|
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endif |
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|
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end if |
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return |
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end subroutine rf_correct_forces |
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end module reaction_field |
