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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 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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!! @version $Id: doForces.F90,v 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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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 sticky |
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use dipole_dipole |
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use charge_charge |
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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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PRIVATE |
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|
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#define __FORTRAN90 |
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– |
#include "UseTheForce/fForceField.h" |
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#include "UseTheForce/fSwitchingFunction.h" |
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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 80 |
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|
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logical, save :: haveRlist = .false. |
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logical, save :: haveNeighborList = .false. |
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– |
logical, save :: havePolicies = .false. |
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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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< |
logical, save :: FF_uses_sticky |
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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_Electrostatic |
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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_sticky |
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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_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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|
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#endif |
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|
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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_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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|
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type(Properties), dimension(:),allocatable :: PropertyMap |
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endif |
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|
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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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– |
|
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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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return |
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endif |
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if (SIM_uses_LJ .and. FF_uses_LJ) then |
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– |
if (.not. havePolicies) then |
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– |
write(default_error, *) 'LJ mixing Policies have not been set in doForces!' |
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error = -1 |
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return |
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– |
endif |
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endif |
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– |
|
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
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error = -1 |
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end subroutine doReadyCheck |
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< |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
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> |
subroutine init_FF(use_RF_c, thisStat) |
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– |
integer, intent(in) :: LJMIXPOLICY |
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logical, intent(in) :: use_RF_c |
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|
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integer, intent(out) :: thisStat |
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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_Electrostatic = .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. |
| 316 |
+ |
FF_uses_FLARB = .false. |
| 317 |
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|
| 318 |
< |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 319 |
< |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 318 |
> |
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 319 |
> |
nMatches, MatchList) |
| 320 |
> |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 321 |
|
|
| 322 |
< |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
| 323 |
< |
if (nMatches .gt. 0) FF_uses_charges = .true. |
| 322 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 323 |
> |
nMatches, MatchList) |
| 324 |
> |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
| 325 |
> |
|
| 326 |
> |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
| 327 |
> |
nMatches, MatchList) |
| 328 |
> |
if (nMatches .gt. 0) then |
| 329 |
> |
FF_uses_Electrostatic = .true. |
| 330 |
> |
endif |
| 331 |
|
|
| 332 |
< |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 333 |
< |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 332 |
> |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 333 |
> |
nMatches, MatchList) |
| 334 |
> |
if (nMatches .gt. 0) then |
| 335 |
> |
FF_uses_charges = .true. |
| 336 |
> |
FF_uses_electrostatic = .true. |
| 337 |
> |
endif |
| 338 |
|
|
| 339 |
+ |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 340 |
+ |
nMatches, MatchList) |
| 341 |
+ |
if (nMatches .gt. 0) then |
| 342 |
+ |
FF_uses_dipoles = .true. |
| 343 |
+ |
FF_uses_electrostatic = .true. |
| 344 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 345 |
+ |
endif |
| 346 |
+ |
|
| 347 |
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 348 |
|
MatchList) |
| 349 |
< |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 349 |
> |
if (nMatches .gt. 0) then |
| 350 |
> |
FF_uses_Sticky = .true. |
| 351 |
> |
FF_uses_DirectionalAtoms = .true. |
| 352 |
> |
endif |
| 353 |
|
|
| 354 |
< |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 355 |
< |
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 354 |
> |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 355 |
> |
nMatches, MatchList) |
| 356 |
> |
if (nMatches .gt. 0) then |
| 357 |
> |
FF_uses_GayBerne = .true. |
| 358 |
> |
FF_uses_DirectionalAtoms = .true. |
| 359 |
> |
endif |
| 360 |
|
|
| 361 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 362 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 363 |
|
|
| 364 |
+ |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 365 |
+ |
nMatches, MatchList) |
| 366 |
+ |
if (nMatches .gt. 0) then |
| 367 |
+ |
FF_uses_Shapes = .true. |
| 368 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 369 |
+ |
endif |
| 370 |
+ |
|
| 371 |
+ |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 372 |
+ |
nMatches, MatchList) |
| 373 |
+ |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 374 |
+ |
|
| 375 |
|
!! Assume sanity (for the sake of argument) |
| 376 |
|
haveSaneForceField = .true. |
| 377 |
< |
|
| 377 |
> |
|
| 378 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 379 |
|
|
| 380 |
|
if (FF_uses_dipoles) then |
| 391 |
|
endif |
| 392 |
|
endif |
| 393 |
|
|
| 394 |
< |
if (FF_uses_LJ) then |
| 395 |
< |
|
| 396 |
< |
select case (LJMIXPOLICY) |
| 397 |
< |
case (LB_MIXING_RULE) |
| 398 |
< |
call init_lj_FF(LB_MIXING_RULE, my_status) |
| 399 |
< |
case (EXPLICIT_MIXING_RULE) |
| 400 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
| 401 |
< |
case default |
| 402 |
< |
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 312 |
< |
thisStat = -1 |
| 313 |
< |
haveSaneForceField = .false. |
| 314 |
< |
return |
| 315 |
< |
end select |
| 316 |
< |
if (my_status /= 0) then |
| 317 |
< |
thisStat = -1 |
| 318 |
< |
haveSaneForceField = .false. |
| 319 |
< |
return |
| 320 |
< |
end if |
| 321 |
< |
havePolicies = .true. |
| 322 |
< |
endif |
| 394 |
> |
!sticky module does not contain check_sticky_FF anymore |
| 395 |
> |
!if (FF_uses_sticky) then |
| 396 |
> |
! call check_sticky_FF(my_status) |
| 397 |
> |
! if (my_status /= 0) then |
| 398 |
> |
! thisStat = -1 |
| 399 |
> |
! haveSaneForceField = .false. |
| 400 |
> |
! return |
| 401 |
> |
! end if |
| 402 |
> |
!endif |
| 403 |
|
|
| 324 |
– |
if (FF_uses_sticky) then |
| 325 |
– |
call check_sticky_FF(my_status) |
| 326 |
– |
if (my_status /= 0) then |
| 327 |
– |
thisStat = -1 |
| 328 |
– |
haveSaneForceField = .false. |
| 329 |
– |
return |
| 330 |
– |
end if |
| 331 |
– |
endif |
| 332 |
– |
|
| 333 |
– |
|
| 404 |
|
if (FF_uses_EAM) then |
| 405 |
|
call init_EAM_FF(my_status) |
| 406 |
|
if (my_status /= 0) then |
| 411 |
|
end if |
| 412 |
|
endif |
| 413 |
|
|
| 414 |
< |
if (FF_uses_GB) then |
| 414 |
> |
if (FF_uses_GayBerne) then |
| 415 |
|
call check_gb_pair_FF(my_status) |
| 416 |
|
if (my_status .ne. 0) then |
| 417 |
|
thisStat = -1 |
| 420 |
|
endif |
| 421 |
|
endif |
| 422 |
|
|
| 423 |
< |
if (FF_uses_GB .and. FF_uses_LJ) then |
| 423 |
> |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 424 |
|
endif |
| 425 |
+ |
|
| 426 |
|
if (.not. haveNeighborList) then |
| 427 |
|
!! Create neighbor lists |
| 428 |
|
call expandNeighborList(nLocal, my_status) |
| 432 |
|
return |
| 433 |
|
endif |
| 434 |
|
haveNeighborList = .true. |
| 435 |
< |
endif |
| 365 |
< |
|
| 435 |
> |
endif |
| 436 |
|
|
| 367 |
– |
|
| 437 |
|
end subroutine init_FF |
| 438 |
|
|
| 439 |
|
|
| 440 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 441 |
|
!-------------------------------------------------------------> |
| 442 |
< |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 442 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 443 |
|
do_pot_c, do_stress_c, error) |
| 444 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 445 |
|
real ( kind = dp ), dimension(3, nLocal) :: q |
| 448 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 449 |
|
real( kind = dp), dimension(9, nLocal) :: A |
| 450 |
|
!! Unit vectors for dipoles (lab frame) |
| 451 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 451 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 452 |
|
!! Force array provided by C, dimensioned by getNlocal |
| 453 |
|
real ( kind = dp ), dimension(3,nLocal) :: f |
| 454 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 522 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
| 523 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
| 524 |
|
|
| 525 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 526 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
| 527 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
| 525 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 526 |
> |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
| 527 |
> |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
| 528 |
|
|
| 529 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
| 530 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
| 670 |
|
#ifdef IS_MPI |
| 671 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 672 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 673 |
< |
u_l, A, f, t, pot_local) |
| 673 |
> |
eFrame, A, f, t, pot_local) |
| 674 |
|
#else |
| 675 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 676 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 677 |
< |
u_l, A, f, t, pot) |
| 677 |
> |
eFrame, A, f, t, pot) |
| 678 |
|
#endif |
| 679 |
|
else |
| 680 |
|
#ifdef IS_MPI |
| 681 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 682 |
|
do_pot, & |
| 683 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
| 683 |
> |
eFrame, A, f, t, pot_local, vpair, fpair) |
| 684 |
|
#else |
| 685 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 686 |
|
do_pot, & |
| 687 |
< |
u_l, A, f, t, pot, vpair, fpair) |
| 687 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
| 688 |
|
#endif |
| 689 |
|
|
| 690 |
|
vij = vij + vpair |
| 776 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 777 |
|
end do |
| 778 |
|
|
| 779 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 779 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
| 780 |
|
t_temp = 0.0_dp |
| 781 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
| 782 |
|
do i = 1,nlocal |
| 831 |
|
me_i = atid(i) |
| 832 |
|
#endif |
| 833 |
|
|
| 834 |
< |
if (PropertyMap(me_i)%is_DP) then |
| 834 |
> |
if (PropertyMap(me_i)%is_Dipole) then |
| 835 |
|
|
| 836 |
< |
mu_i = PropertyMap(me_i)%dipole_moment |
| 836 |
> |
mu_i = getDipoleMoment(me_i) |
| 837 |
|
|
| 838 |
|
!! The reaction field needs to include a self contribution |
| 839 |
|
!! to the field: |
| 840 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
| 840 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
| 841 |
|
!! Get the reaction field contribution to the |
| 842 |
|
!! potential and torques: |
| 843 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 843 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 844 |
|
#ifdef IS_MPI |
| 845 |
|
pot_local = pot_local + rfpot |
| 846 |
|
#else |
| 880 |
|
end subroutine do_force_loop |
| 881 |
|
|
| 882 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 883 |
< |
u_l, A, f, t, pot, vpair, fpair) |
| 883 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
| 884 |
|
|
| 885 |
|
real( kind = dp ) :: pot, vpair, sw |
| 886 |
|
real( kind = dp ), dimension(3) :: fpair |
| 887 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 888 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 888 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 889 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 890 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 891 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 908 |
|
me_i = atid(i) |
| 909 |
|
me_j = atid(j) |
| 910 |
|
#endif |
| 911 |
+ |
|
| 912 |
+ |
! write(*,*) i, j, me_i, me_j |
| 913 |
|
|
| 914 |
< |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 914 |
> |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 915 |
|
|
| 916 |
< |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 916 |
> |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 917 |
> |
PropertyMap(me_j)%is_LennardJones ) then |
| 918 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 919 |
|
endif |
| 920 |
|
|
| 923 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 924 |
|
|
| 925 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 926 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 926 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 927 |
> |
pot, f, do_pot) |
| 928 |
|
endif |
| 929 |
|
|
| 930 |
|
endif |
| 931 |
|
|
| 932 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 933 |
|
|
| 934 |
< |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 935 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 936 |
< |
do_pot) |
| 934 |
> |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
| 935 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 936 |
> |
pot, eFrame, f, t, do_pot) |
| 937 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 938 |
< |
call accumulate_rf(i, j, r, u_l, sw) |
| 939 |
< |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 940 |
< |
endif |
| 938 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 939 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 940 |
> |
endif |
| 941 |
|
endif |
| 942 |
|
|
| 943 |
|
endif |
| 945 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 946 |
|
|
| 947 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 948 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
| 949 |
< |
do_pot) |
| 948 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 949 |
> |
pot, A, f, t, do_pot) |
| 950 |
|
endif |
| 951 |
< |
|
| 951 |
> |
|
| 952 |
|
endif |
| 953 |
|
|
| 954 |
|
|
| 955 |
< |
if (FF_uses_GB .and. SIM_uses_GB) then |
| 955 |
> |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 956 |
|
|
| 957 |
< |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 958 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 959 |
< |
do_pot) |
| 957 |
> |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 958 |
> |
PropertyMap(me_j)%is_GayBerne) then |
| 959 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 960 |
> |
pot, A, f, t, do_pot) |
| 961 |
|
endif |
| 888 |
– |
|
| 889 |
– |
endif |
| 962 |
|
|
| 963 |
+ |
endif |
| 964 |
+ |
|
| 965 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 966 |
|
|
| 967 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 970 |
|
endif |
| 971 |
|
|
| 972 |
|
endif |
| 973 |
+ |
|
| 974 |
+ |
|
| 975 |
+ |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
| 976 |
+ |
|
| 977 |
+ |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 978 |
+ |
if ( PropertyMap(me_i)%is_Shape .and. & |
| 979 |
+ |
PropertyMap(me_j)%is_Shape ) then |
| 980 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 981 |
+ |
pot, A, f, t, do_pot) |
| 982 |
+ |
endif |
| 983 |
+ |
|
| 984 |
+ |
endif |
| 985 |
|
|
| 986 |
|
end subroutine do_pair |
| 987 |
|
|
| 988 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 989 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 989 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
| 990 |
|
|
| 991 |
|
real( kind = dp ) :: pot, sw |
| 992 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 992 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 993 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 994 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 995 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 1104 |
|
q_group_Row = 0.0_dp |
| 1105 |
|
q_group_Col = 0.0_dp |
| 1106 |
|
|
| 1107 |
< |
u_l_Row = 0.0_dp |
| 1108 |
< |
u_l_Col = 0.0_dp |
| 1107 |
> |
eFrame_Row = 0.0_dp |
| 1108 |
> |
eFrame_Col = 0.0_dp |
| 1109 |
|
|
| 1110 |
|
A_Row = 0.0_dp |
| 1111 |
|
A_Col = 0.0_dp |
| 1221 |
|
|
| 1222 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1223 |
|
logical :: doesit |
| 1224 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1225 |
< |
FF_uses_GB .or. FF_uses_RF |
| 1224 |
> |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1225 |
> |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1226 |
|
end function FF_UsesDirectionalAtoms |
| 1227 |
|
|
| 1228 |
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1271 |
|
|
| 1272 |
|
!! Interfaces for C programs to module.... |
| 1273 |
|
|
| 1274 |
< |
subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat) |
| 1274 |
> |
subroutine initFortranFF(use_RF_c, thisStat) |
| 1275 |
|
use doForces, ONLY: init_FF |
| 1190 |
– |
integer, intent(in) :: LJMIXPOLICY |
| 1276 |
|
logical, intent(in) :: use_RF_c |
| 1277 |
|
|
| 1278 |
|
integer, intent(out) :: thisStat |
| 1279 |
< |
call init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 1279 |
> |
call init_FF(use_RF_c, thisStat) |
| 1280 |
|
|
| 1281 |
|
end subroutine initFortranFF |
| 1282 |
|
|
| 1283 |
< |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1283 |
> |
subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 1284 |
|
do_pot_c, do_stress_c, error) |
| 1285 |
|
|
| 1286 |
|
use definitions, ONLY: dp |
| 1293 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 1294 |
|
real( kind = dp), dimension(9, nLocal) :: A |
| 1295 |
|
!! Unit vectors for dipoles (lab frame) |
| 1296 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1296 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1297 |
|
!! Force array provided by C, dimensioned by getNlocal |
| 1298 |
|
real ( kind = dp ), dimension(3,nLocal) :: f |
| 1299 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 1305 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 1306 |
|
integer :: error |
| 1307 |
|
|
| 1308 |
< |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1308 |
> |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 1309 |
|
do_pot_c, do_stress_c, error) |
| 1310 |
|
|
| 1311 |
|
end subroutine doForceloop |
