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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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!! doForces.F90 |
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!! module doForces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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|
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module doForces |
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use force_globals |
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use simulation |
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use switcheroo |
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use neighborLists |
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use lj |
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< |
use sticky_pair |
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< |
use dipole_dipole |
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< |
use charge_charge |
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> |
use sticky |
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> |
use electrostatic_module |
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use reaction_field |
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use gb_pair |
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use shapes |
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use vector_class |
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use eam |
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use status |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: havePropertyMap = .false. |
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logical, save :: haveSaneForceField = .false. |
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< |
logical, save :: FF_uses_LJ |
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> |
|
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> |
logical, save :: FF_uses_DirectionalAtoms |
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> |
logical, save :: FF_uses_LennardJones |
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> |
logical, save :: FF_uses_Electrostatics |
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> |
logical, save :: FF_uses_Charges |
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> |
logical, save :: FF_uses_Dipoles |
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> |
logical, save :: FF_uses_Quadrupoles |
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logical, save :: FF_uses_sticky |
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< |
logical, save :: FF_uses_charges |
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< |
logical, save :: FF_uses_dipoles |
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< |
logical, save :: FF_uses_RF |
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< |
logical, save :: FF_uses_GB |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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< |
logical, save :: SIM_uses_LJ |
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< |
logical, save :: SIM_uses_sticky |
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< |
logical, save :: SIM_uses_charges |
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< |
logical, save :: SIM_uses_dipoles |
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< |
logical, save :: SIM_uses_RF |
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logical, save :: SIM_uses_GB |
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logical, save :: FF_uses_Shapes |
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logical, save :: FF_uses_FLARB |
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logical, save :: FF_uses_RF |
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> |
|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_LennardJones |
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logical, save :: SIM_uses_Electrostatics |
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> |
logical, save :: SIM_uses_Charges |
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> |
logical, save :: SIM_uses_Dipoles |
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> |
logical, save :: SIM_uses_Quadrupoles |
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> |
logical, save :: SIM_uses_Sticky |
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> |
logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_Shapes |
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logical, save :: SIM_uses_FLARB |
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logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_directional_atoms |
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logical, save :: SIM_uses_PBC |
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logical, save :: SIM_uses_molecular_cutoffs |
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#endif |
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type :: Properties |
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logical :: is_lj = .false. |
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< |
logical :: is_sticky = .false. |
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< |
logical :: is_dp = .false. |
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< |
logical :: is_gb = .false. |
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< |
logical :: is_eam = .false. |
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< |
logical :: is_charge = .false. |
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real(kind=DP) :: charge = 0.0_DP |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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> |
logical :: is_Directional = .false. |
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> |
logical :: is_LennardJones = .false. |
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> |
logical :: is_Electrostatic = .false. |
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> |
logical :: is_Charge = .false. |
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> |
logical :: is_Dipole = .false. |
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> |
logical :: is_Quadrupole = .false. |
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> |
logical :: is_Sticky = .false. |
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> |
logical :: is_GayBerne = .false. |
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> |
logical :: is_EAM = .false. |
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> |
logical :: is_Shape = .false. |
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logical :: is_FLARB = .false. |
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end type Properties |
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type(Properties), dimension(:),allocatable :: PropertyMap |
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endif |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LJ", thisProperty) |
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< |
PropertyMap(i)%is_LJ = thisProperty |
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> |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
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> |
PropertyMap(i)%is_Directional = thisProperty |
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> |
|
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> |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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PropertyMap(i)%is_LennardJones = thisProperty |
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> |
|
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> |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
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> |
PropertyMap(i)%is_Electrostatic = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Charge", thisProperty) |
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PropertyMap(i)%is_Charge = thisProperty |
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|
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< |
if (thisProperty) then |
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< |
call getElementProperty(atypes, i, "charge", thisDPproperty) |
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PropertyMap(i)%charge = thisDPproperty |
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< |
endif |
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> |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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> |
PropertyMap(i)%is_Dipole = thisProperty |
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|
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< |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
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< |
PropertyMap(i)%is_DP = thisProperty |
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> |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
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> |
PropertyMap(i)%is_Quadrupole = thisProperty |
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|
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– |
if (thisProperty) then |
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– |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
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– |
PropertyMap(i)%dipole_moment = thisDPproperty |
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– |
endif |
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– |
|
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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< |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
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PropertyMap(i)%is_GB = thisProperty |
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> |
|
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> |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
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PropertyMap(i)%is_GayBerne = thisProperty |
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> |
|
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call getElementProperty(atypes, i, "is_EAM", thisProperty) |
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PropertyMap(i)%is_EAM = thisProperty |
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|
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call getElementProperty(atypes, i, "is_Shape", thisProperty) |
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PropertyMap(i)%is_Shape = thisProperty |
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|
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call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
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PropertyMap(i)%is_FLARB = thisProperty |
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end do |
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|
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havePropertyMap = .true. |
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end subroutine createPropertyMap |
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|
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subroutine setSimVariables() |
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< |
SIM_uses_LJ = SimUsesLJ() |
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< |
SIM_uses_sticky = SimUsesSticky() |
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< |
SIM_uses_charges = SimUsesCharges() |
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< |
SIM_uses_dipoles = SimUsesDipoles() |
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< |
SIM_uses_RF = SimUsesRF() |
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< |
SIM_uses_GB = SimUsesGB() |
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> |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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> |
SIM_uses_LennardJones = SimUsesLennardJones() |
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> |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
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> |
SIM_uses_Charges = SimUsesCharges() |
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> |
SIM_uses_Dipoles = SimUsesDipoles() |
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> |
SIM_uses_Sticky = SimUsesSticky() |
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> |
SIM_uses_GayBerne = SimUsesGayBerne() |
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SIM_uses_EAM = SimUsesEAM() |
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+ |
SIM_uses_Shapes = SimUsesShapes() |
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SIM_uses_FLARB = SimUsesFLARB() |
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SIM_uses_RF = SimUsesRF() |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
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SIM_uses_PBC = SimUsesPBC() |
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– |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
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haveSIMvariables = .true. |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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|
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< |
FF_uses_LJ = .false. |
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< |
FF_uses_sticky = .false. |
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< |
FF_uses_charges = .false. |
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< |
FF_uses_dipoles = .false. |
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< |
FF_uses_GB = .false. |
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> |
FF_uses_DirectionalAtoms = .false. |
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> |
FF_uses_LennardJones = .false. |
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> |
FF_uses_Electrostatics = .false. |
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> |
FF_uses_Charges = .false. |
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> |
FF_uses_Dipoles = .false. |
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> |
FF_uses_Sticky = .false. |
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> |
FF_uses_GayBerne = .false. |
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FF_uses_EAM = .false. |
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+ |
FF_uses_Shapes = .false. |
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FF_uses_FLARB = .false. |
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|
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< |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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< |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
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> |
call getMatchingElementList(atypes, "is_Directional", .true., & |
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> |
nMatches, MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
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> |
|
| 327 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
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> |
nMatches, MatchList) |
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> |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
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|
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< |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
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< |
if (nMatches .gt. 0) FF_uses_charges = .true. |
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> |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
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> |
nMatches, MatchList) |
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> |
if (nMatches .gt. 0) then |
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> |
FF_uses_Electrostatics = .true. |
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> |
endif |
| 336 |
> |
|
| 337 |
> |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 338 |
> |
nMatches, MatchList) |
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> |
if (nMatches .gt. 0) then |
| 340 |
> |
FF_uses_Charges = .true. |
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> |
FF_uses_Electrostatics = .true. |
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> |
endif |
| 343 |
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|
| 344 |
< |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 345 |
< |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 344 |
> |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 345 |
> |
nMatches, MatchList) |
| 346 |
> |
if (nMatches .gt. 0) then |
| 347 |
> |
FF_uses_Dipoles = .true. |
| 348 |
> |
FF_uses_Electrostatics = .true. |
| 349 |
> |
FF_uses_DirectionalAtoms = .true. |
| 350 |
> |
endif |
| 351 |
> |
|
| 352 |
> |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
| 353 |
> |
nMatches, MatchList) |
| 354 |
> |
if (nMatches .gt. 0) then |
| 355 |
> |
FF_uses_Quadrupoles = .true. |
| 356 |
> |
FF_uses_Electrostatics = .true. |
| 357 |
> |
FF_uses_DirectionalAtoms = .true. |
| 358 |
> |
endif |
| 359 |
|
|
| 360 |
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 361 |
|
MatchList) |
| 362 |
< |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 362 |
> |
if (nMatches .gt. 0) then |
| 363 |
> |
FF_uses_Sticky = .true. |
| 364 |
> |
FF_uses_DirectionalAtoms = .true. |
| 365 |
> |
endif |
| 366 |
|
|
| 367 |
< |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 368 |
< |
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 367 |
> |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 368 |
> |
nMatches, MatchList) |
| 369 |
> |
if (nMatches .gt. 0) then |
| 370 |
> |
FF_uses_GayBerne = .true. |
| 371 |
> |
FF_uses_DirectionalAtoms = .true. |
| 372 |
> |
endif |
| 373 |
|
|
| 374 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 375 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 376 |
|
|
| 377 |
+ |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 378 |
+ |
nMatches, MatchList) |
| 379 |
+ |
if (nMatches .gt. 0) then |
| 380 |
+ |
FF_uses_Shapes = .true. |
| 381 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 382 |
+ |
endif |
| 383 |
+ |
|
| 384 |
+ |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 385 |
+ |
nMatches, MatchList) |
| 386 |
+ |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 387 |
+ |
|
| 388 |
|
!! Assume sanity (for the sake of argument) |
| 389 |
|
haveSaneForceField = .true. |
| 390 |
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|
| 404 |
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endif |
| 405 |
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endif |
| 406 |
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|
| 407 |
< |
if (FF_uses_sticky) then |
| 408 |
< |
call check_sticky_FF(my_status) |
| 409 |
< |
if (my_status /= 0) then |
| 410 |
< |
thisStat = -1 |
| 411 |
< |
haveSaneForceField = .false. |
| 412 |
< |
return |
| 413 |
< |
end if |
| 414 |
< |
endif |
| 407 |
> |
!sticky module does not contain check_sticky_FF anymore |
| 408 |
> |
!if (FF_uses_sticky) then |
| 409 |
> |
! call check_sticky_FF(my_status) |
| 410 |
> |
! if (my_status /= 0) then |
| 411 |
> |
! thisStat = -1 |
| 412 |
> |
! haveSaneForceField = .false. |
| 413 |
> |
! return |
| 414 |
> |
! end if |
| 415 |
> |
!endif |
| 416 |
|
|
| 417 |
|
if (FF_uses_EAM) then |
| 418 |
|
call init_EAM_FF(my_status) |
| 424 |
|
end if |
| 425 |
|
endif |
| 426 |
|
|
| 427 |
< |
if (FF_uses_GB) then |
| 427 |
> |
if (FF_uses_GayBerne) then |
| 428 |
|
call check_gb_pair_FF(my_status) |
| 429 |
|
if (my_status .ne. 0) then |
| 430 |
|
thisStat = -1 |
| 433 |
|
endif |
| 434 |
|
endif |
| 435 |
|
|
| 436 |
< |
if (FF_uses_GB .and. FF_uses_LJ) then |
| 436 |
> |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 437 |
|
endif |
| 438 |
< |
|
| 438 |
> |
|
| 439 |
|
if (.not. haveNeighborList) then |
| 440 |
|
!! Create neighbor lists |
| 441 |
|
call expandNeighborList(nLocal, my_status) |
| 452 |
|
|
| 453 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 454 |
|
!-------------------------------------------------------------> |
| 455 |
< |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 455 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 456 |
|
do_pot_c, do_stress_c, error) |
| 457 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 458 |
|
real ( kind = dp ), dimension(3, nLocal) :: q |
| 461 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 462 |
|
real( kind = dp), dimension(9, nLocal) :: A |
| 463 |
|
!! Unit vectors for dipoles (lab frame) |
| 464 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 464 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 465 |
|
!! Force array provided by C, dimensioned by getNlocal |
| 466 |
|
real ( kind = dp ), dimension(3,nLocal) :: f |
| 467 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 535 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
| 536 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
| 537 |
|
|
| 538 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 539 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
| 540 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
| 538 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 539 |
> |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
| 540 |
> |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
| 541 |
|
|
| 542 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
| 543 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
| 683 |
|
#ifdef IS_MPI |
| 684 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 685 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 686 |
< |
u_l, A, f, t, pot_local) |
| 686 |
> |
eFrame, A, f, t, pot_local) |
| 687 |
|
#else |
| 688 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 689 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 690 |
< |
u_l, A, f, t, pot) |
| 690 |
> |
eFrame, A, f, t, pot) |
| 691 |
|
#endif |
| 692 |
|
else |
| 693 |
|
#ifdef IS_MPI |
| 694 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 695 |
|
do_pot, & |
| 696 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
| 696 |
> |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 697 |
|
#else |
| 698 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 699 |
|
do_pot, & |
| 700 |
< |
u_l, A, f, t, pot, vpair, fpair) |
| 700 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
| 701 |
|
#endif |
| 702 |
|
|
| 703 |
|
vij = vij + vpair |
| 789 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 790 |
|
end do |
| 791 |
|
|
| 792 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 792 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 793 |
|
t_temp = 0.0_dp |
| 794 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
| 795 |
|
do i = 1,nlocal |
| 844 |
|
me_i = atid(i) |
| 845 |
|
#endif |
| 846 |
|
|
| 847 |
< |
if (PropertyMap(me_i)%is_DP) then |
| 847 |
> |
if (PropertyMap(me_i)%is_Dipole) then |
| 848 |
|
|
| 849 |
< |
mu_i = PropertyMap(me_i)%dipole_moment |
| 849 |
> |
mu_i = getDipoleMoment(me_i) |
| 850 |
|
|
| 851 |
|
!! The reaction field needs to include a self contribution |
| 852 |
|
!! to the field: |
| 853 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
| 853 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
| 854 |
|
!! Get the reaction field contribution to the |
| 855 |
|
!! potential and torques: |
| 856 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 856 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 857 |
|
#ifdef IS_MPI |
| 858 |
|
pot_local = pot_local + rfpot |
| 859 |
|
#else |
| 893 |
|
end subroutine do_force_loop |
| 894 |
|
|
| 895 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 896 |
< |
u_l, A, f, t, pot, vpair, fpair) |
| 896 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
| 897 |
|
|
| 898 |
|
real( kind = dp ) :: pot, vpair, sw |
| 899 |
|
real( kind = dp ), dimension(3) :: fpair |
| 900 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 901 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 901 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 902 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 903 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 904 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 921 |
|
me_i = atid(i) |
| 922 |
|
me_j = atid(j) |
| 923 |
|
#endif |
| 924 |
+ |
|
| 925 |
+ |
! write(*,*) i, j, me_i, me_j |
| 926 |
|
|
| 927 |
< |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 927 |
> |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 928 |
|
|
| 929 |
< |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 929 |
> |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 930 |
> |
PropertyMap(me_j)%is_LennardJones ) then |
| 931 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 932 |
|
endif |
| 933 |
|
|
| 934 |
|
endif |
| 935 |
|
|
| 936 |
< |
if (FF_uses_charges .and. SIM_uses_charges) then |
| 936 |
> |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
| 937 |
|
|
| 938 |
< |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 939 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 938 |
> |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
| 939 |
> |
PropertyMap(me_j)%is_Electrostatic) then |
| 940 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 941 |
> |
pot, eFrame, f, t, do_pot) |
| 942 |
|
endif |
| 943 |
|
|
| 944 |
+ |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 945 |
+ |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 946 |
+ |
PropertyMap(me_j)%is_Dipole) then |
| 947 |
+ |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 948 |
+ |
call accumulate_rf(i, j, r, eFrame, sw) |
| 949 |
+ |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 950 |
+ |
endif |
| 951 |
+ |
endif |
| 952 |
+ |
endif |
| 953 |
|
endif |
| 824 |
– |
|
| 825 |
– |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 826 |
– |
|
| 827 |
– |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 828 |
– |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 829 |
– |
do_pot) |
| 830 |
– |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 831 |
– |
call accumulate_rf(i, j, r, u_l, sw) |
| 832 |
– |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 833 |
– |
endif |
| 834 |
– |
endif |
| 954 |
|
|
| 836 |
– |
endif |
| 955 |
|
|
| 956 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 957 |
|
|
| 958 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 959 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
| 960 |
< |
do_pot) |
| 959 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 960 |
> |
pot, A, f, t, do_pot) |
| 961 |
|
endif |
| 962 |
< |
|
| 962 |
> |
|
| 963 |
|
endif |
| 964 |
|
|
| 965 |
|
|
| 966 |
< |
if (FF_uses_GB .and. SIM_uses_GB) then |
| 966 |
> |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 967 |
|
|
| 968 |
< |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 969 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 970 |
< |
do_pot) |
| 968 |
> |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 969 |
> |
PropertyMap(me_j)%is_GayBerne) then |
| 970 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 971 |
> |
pot, A, f, t, do_pot) |
| 972 |
|
endif |
| 854 |
– |
|
| 855 |
– |
endif |
| 973 |
|
|
| 974 |
+ |
endif |
| 975 |
+ |
|
| 976 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 977 |
|
|
| 978 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 981 |
|
endif |
| 982 |
|
|
| 983 |
|
endif |
| 984 |
+ |
|
| 985 |
+ |
|
| 986 |
+ |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
| 987 |
+ |
|
| 988 |
+ |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 989 |
+ |
if ( PropertyMap(me_i)%is_Shape .and. & |
| 990 |
+ |
PropertyMap(me_j)%is_Shape ) then |
| 991 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 992 |
+ |
pot, A, f, t, do_pot) |
| 993 |
+ |
endif |
| 994 |
+ |
|
| 995 |
+ |
endif |
| 996 |
|
|
| 997 |
|
end subroutine do_pair |
| 998 |
|
|
| 999 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1000 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 1000 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1001 |
|
|
| 1002 |
|
real( kind = dp ) :: pot, sw |
| 1003 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1003 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1004 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1005 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1006 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 1115 |
|
q_group_Row = 0.0_dp |
| 1116 |
|
q_group_Col = 0.0_dp |
| 1117 |
|
|
| 1118 |
< |
u_l_Row = 0.0_dp |
| 1119 |
< |
u_l_Col = 0.0_dp |
| 1118 |
> |
eFrame_Row = 0.0_dp |
| 1119 |
> |
eFrame_Col = 0.0_dp |
| 1120 |
|
|
| 1121 |
|
A_Row = 0.0_dp |
| 1122 |
|
A_Col = 0.0_dp |
| 1232 |
|
|
| 1233 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1234 |
|
logical :: doesit |
| 1235 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1236 |
< |
FF_uses_GB .or. FF_uses_RF |
| 1235 |
> |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1236 |
> |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1237 |
> |
FF_uses_GayBerne .or. FF_uses_Shapes |
| 1238 |
|
end function FF_UsesDirectionalAtoms |
| 1239 |
|
|
| 1240 |
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1280 |
|
end subroutine add_stress_tensor |
| 1281 |
|
|
| 1282 |
|
end module doForces |
| 1151 |
– |
|
| 1152 |
– |
!! Interfaces for C programs to module.... |
| 1153 |
– |
|
| 1154 |
– |
subroutine initFortranFF(use_RF_c, thisStat) |
| 1155 |
– |
use doForces, ONLY: init_FF |
| 1156 |
– |
logical, intent(in) :: use_RF_c |
| 1157 |
– |
|
| 1158 |
– |
integer, intent(out) :: thisStat |
| 1159 |
– |
call init_FF(use_RF_c, thisStat) |
| 1160 |
– |
|
| 1161 |
– |
end subroutine initFortranFF |
| 1162 |
– |
|
| 1163 |
– |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1164 |
– |
do_pot_c, do_stress_c, error) |
| 1165 |
– |
|
| 1166 |
– |
use definitions, ONLY: dp |
| 1167 |
– |
use simulation |
| 1168 |
– |
use doForces, ONLY: do_force_loop |
| 1169 |
– |
!! Position array provided by C, dimensioned by getNlocal |
| 1170 |
– |
real ( kind = dp ), dimension(3, nLocal) :: q |
| 1171 |
– |
!! molecular center-of-mass position array |
| 1172 |
– |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 1173 |
– |
!! Rotation Matrix for each long range particle in simulation. |
| 1174 |
– |
real( kind = dp), dimension(9, nLocal) :: A |
| 1175 |
– |
!! Unit vectors for dipoles (lab frame) |
| 1176 |
– |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1177 |
– |
!! Force array provided by C, dimensioned by getNlocal |
| 1178 |
– |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 1179 |
– |
!! Torsion array provided by C, dimensioned by getNlocal |
| 1180 |
– |
real( kind = dp ), dimension(3,nLocal) :: t |
| 1181 |
– |
|
| 1182 |
– |
!! Stress Tensor |
| 1183 |
– |
real( kind = dp), dimension(9) :: tau |
| 1184 |
– |
real ( kind = dp ) :: pot |
| 1185 |
– |
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 1186 |
– |
integer :: error |
| 1187 |
– |
|
| 1188 |
– |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1189 |
– |
do_pot_c, do_stress_c, error) |
| 1190 |
– |
|
| 1191 |
– |
end subroutine doForceloop |
