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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 dipole_dipole |
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use force_globals |
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public :: getDipoleMoment |
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type :: MomentList |
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integer :: ident |
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integer :: c_ident |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
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contains |
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subroutine newDipoleType(ident, dipole_moment, status) |
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integer,intent(in) :: ident |
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subroutine newDipoleType(c_ident, dipole_moment, status) |
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integer,intent(in) :: c_ident |
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real(kind=dp),intent(in) :: dipole_moment |
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integer,intent(out) :: status |
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integer :: nAtypes |
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integer :: nAtypes, myATID |
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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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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end if |
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if (ident .gt. size(MomentMap)) then |
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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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endif |
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! set the values for MomentMap for this atom type: |
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MomentMap(ident)%ident = ident |
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MomentMap(ident)%dipole_moment = dipole_moment |
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MomentMap(myATID)%c_ident = c_ident |
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MomentMap(myATID)%dipole_moment = dipole_moment |
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end subroutine newDipoleType |
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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, u_l, f, t, do_pot) |
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pot, eFrame, f, t, do_pot) |
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logical :: do_pot |
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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(3,nLocal) :: u_l |
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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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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,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) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,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) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,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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me2 = atid(atom2) |
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ul2(1) = u_l(1,atom2) |
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ul2(2) = u_l(2,atom2) |
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ul2(3) = u_l(3,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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mu1 = MomentMap(me1)%dipole_moment |
