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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 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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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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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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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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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. |
86 |
< |
logical, save :: FF_uses_LJ |
87 |
< |
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 :: haveInteractionHash = .false. |
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logical, save :: haveGtypeCutoffMap = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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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_RF |
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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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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real(kind=dp), save :: rlist, rlistsq |
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|
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public :: init_FF |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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public :: setRlistDF |
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public :: createInteractionHash |
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public :: createGtypeCutoffMap |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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|
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!! Variables for cutoff mapping and interaction mapping |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:), allocatable :: InteractionHash |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
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real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
120 |
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integer, dimension(:), allocatable :: groupToGtype |
121 |
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real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
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type ::gtypeCutoffs |
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real(kind=dp) :: rcut |
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real(kind=dp) :: rcutsq |
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real(kind=dp) :: rlistsq |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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type :: Properties |
130 |
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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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end type Properties |
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|
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type(Properties), dimension(:),allocatable :: PropertyMap |
90 |
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|
129 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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|
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contains |
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subroutine setRlistDF( this_rlist ) |
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|
95 |
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real(kind=dp) :: this_rlist |
96 |
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|
97 |
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rlist = this_rlist |
98 |
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rlistsq = rlist * rlist |
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|
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haveRlist = .true. |
101 |
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|
102 |
< |
end subroutine setRlistDF |
103 |
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|
104 |
< |
subroutine createPropertyMap(status) |
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subroutine createInteractionHash(status) |
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integer :: nAtypes |
136 |
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integer :: status |
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> |
integer, intent(out) :: status |
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integer :: i |
138 |
< |
logical :: thisProperty |
139 |
< |
real (kind=DP) :: thisDPproperty |
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> |
integer :: j |
139 |
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integer :: iHash |
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!! Test Types |
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logical :: i_is_LJ |
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> |
logical :: i_is_Elect |
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> |
logical :: i_is_Sticky |
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logical :: i_is_StickyP |
145 |
> |
logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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> |
logical :: j_is_LJ |
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> |
logical :: j_is_Elect |
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> |
logical :: j_is_Sticky |
151 |
> |
logical :: j_is_StickyP |
152 |
> |
logical :: j_is_GB |
153 |
> |
logical :: j_is_EAM |
154 |
> |
logical :: j_is_Shape |
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> |
|
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> |
status = 0 |
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|
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status = 0 |
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|
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> |
if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createInteractionHash!") |
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status = -1 |
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return |
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endif |
163 |
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|
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nAtypes = getSize(atypes) |
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|
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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(PropertyMap)) then |
172 |
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allocate(PropertyMap(nAtypes)) |
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|
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if (.not. allocated(InteractionHash)) then |
172 |
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allocate(InteractionHash(nAtypes,nAtypes)) |
173 |
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endif |
174 |
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|
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
177 |
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endif |
178 |
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|
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do i = 1, nAtypes |
180 |
< |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
181 |
< |
PropertyMap(i)%is_LJ = thisProperty |
182 |
< |
|
183 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
184 |
< |
PropertyMap(i)%is_Charge = thisProperty |
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|
186 |
< |
if (thisProperty) then |
187 |
< |
call getElementProperty(atypes, i, "charge", thisDPproperty) |
188 |
< |
PropertyMap(i)%charge = thisDPproperty |
180 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
181 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
182 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
183 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
184 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
187 |
> |
|
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> |
do j = i, nAtypes |
189 |
> |
|
190 |
> |
iHash = 0 |
191 |
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myRcut = 0.0_dp |
192 |
> |
|
193 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
194 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
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> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
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> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
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> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
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> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
199 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
200 |
> |
|
201 |
> |
if (i_is_LJ .and. j_is_LJ) then |
202 |
> |
iHash = ior(iHash, LJ_PAIR) |
203 |
> |
endif |
204 |
> |
|
205 |
> |
if (i_is_Elect .and. j_is_Elect) then |
206 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
207 |
> |
endif |
208 |
> |
|
209 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
210 |
> |
iHash = ior(iHash, STICKY_PAIR) |
211 |
> |
endif |
212 |
> |
|
213 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
214 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
215 |
> |
endif |
216 |
> |
|
217 |
> |
if (i_is_EAM .and. j_is_EAM) then |
218 |
> |
iHash = ior(iHash, EAM_PAIR) |
219 |
> |
endif |
220 |
> |
|
221 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
222 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
223 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
224 |
> |
|
225 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
226 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
227 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
228 |
> |
|
229 |
> |
|
230 |
> |
InteractionHash(i,j) = iHash |
231 |
> |
InteractionHash(j,i) = iHash |
232 |
> |
|
233 |
> |
end do |
234 |
> |
|
235 |
> |
end do |
236 |
> |
|
237 |
> |
haveInteractionHash = .true. |
238 |
> |
end subroutine createInteractionHash |
239 |
> |
|
240 |
> |
subroutine createGtypeCutoffMap() |
241 |
> |
|
242 |
> |
logical :: i_is_LJ |
243 |
> |
logical :: i_is_Elect |
244 |
> |
logical :: i_is_Sticky |
245 |
> |
logical :: i_is_StickyP |
246 |
> |
logical :: i_is_GB |
247 |
> |
logical :: i_is_EAM |
248 |
> |
logical :: i_is_Shape |
249 |
> |
|
250 |
> |
integer :: myStatus, nAtypes |
251 |
> |
|
252 |
> |
stat = 0 |
253 |
> |
if (.not. haveInteractionHash) then |
254 |
> |
call createInteractionHash(myStatus) |
255 |
> |
if (myStatus .ne. 0) then |
256 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
257 |
> |
stat = -1 |
258 |
> |
return |
259 |
|
endif |
260 |
+ |
endif |
261 |
|
|
262 |
< |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
137 |
< |
PropertyMap(i)%is_DP = thisProperty |
262 |
> |
nAtypes = getSize(atypes) |
263 |
|
|
264 |
< |
if (thisProperty) then |
265 |
< |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
266 |
< |
PropertyMap(i)%dipole_moment = thisDPproperty |
264 |
> |
do i = 1, nAtypes |
265 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
266 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
267 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
268 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
269 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
270 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
271 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
272 |
> |
|
273 |
> |
if (i_is_LJ) then |
274 |
> |
thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
275 |
> |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
276 |
|
endif |
277 |
+ |
if (i_is_Elect) then |
278 |
+ |
thisCut = |
279 |
+ |
|
280 |
|
|
144 |
– |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
145 |
– |
PropertyMap(i)%is_Sticky = thisProperty |
146 |
– |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
147 |
– |
PropertyMap(i)%is_GB = thisProperty |
148 |
– |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
149 |
– |
PropertyMap(i)%is_EAM = thisProperty |
150 |
– |
end do |
281 |
|
|
152 |
– |
havePropertyMap = .true. |
282 |
|
|
283 |
< |
end subroutine createPropertyMap |
283 |
> |
haveGtypeCutoffMap = .true. |
284 |
> |
end subroutine createGtypeCutoffMap |
285 |
> |
|
286 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
287 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
288 |
> |
integer, intent(in) :: cutPolicy |
289 |
|
|
290 |
+ |
defaultRcut = defRcut |
291 |
+ |
defaultRsw = defRsw |
292 |
+ |
defaultRlist = defRlist |
293 |
+ |
cutoffPolicy = cutPolicy |
294 |
+ |
end subroutine setDefaultCutoffs |
295 |
+ |
|
296 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
297 |
+ |
|
298 |
+ |
integer, intent(in) :: cutPolicy |
299 |
+ |
cutoffPolicy = cutPolicy |
300 |
+ |
call createGtypeCutoffMap() |
301 |
+ |
|
302 |
+ |
end subroutine setDefaultCutoffs |
303 |
+ |
|
304 |
+ |
|
305 |
|
subroutine setSimVariables() |
306 |
< |
SIM_uses_LJ = SimUsesLJ() |
158 |
< |
SIM_uses_sticky = SimUsesSticky() |
159 |
< |
SIM_uses_charges = SimUsesCharges() |
160 |
< |
SIM_uses_dipoles = SimUsesDipoles() |
161 |
< |
SIM_uses_RF = SimUsesRF() |
162 |
< |
SIM_uses_GB = SimUsesGB() |
306 |
> |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
307 |
|
SIM_uses_EAM = SimUsesEAM() |
308 |
+ |
SIM_uses_RF = SimUsesRF() |
309 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
310 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
166 |
– |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
311 |
|
SIM_uses_PBC = SimUsesPBC() |
168 |
– |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
312 |
|
|
313 |
|
haveSIMvariables = .true. |
314 |
|
|
321 |
|
integer :: myStatus |
322 |
|
|
323 |
|
error = 0 |
181 |
– |
|
182 |
– |
if (.not. havePropertyMap) then |
324 |
|
|
325 |
< |
myStatus = 0 |
325 |
> |
if (.not. haveInteractionHash) then |
326 |
> |
myStatus = 0 |
327 |
> |
call createInteractionHash(myStatus) |
328 |
> |
if (myStatus .ne. 0) then |
329 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
330 |
> |
error = -1 |
331 |
> |
return |
332 |
> |
endif |
333 |
> |
endif |
334 |
|
|
335 |
< |
call createPropertyMap(myStatus) |
336 |
< |
|
335 |
> |
if (.not. haveGtypeCutoffMap) then |
336 |
> |
myStatus = 0 |
337 |
> |
call createGtypeCutoffMap(myStatus) |
338 |
|
if (myStatus .ne. 0) then |
339 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
339 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
340 |
|
error = -1 |
341 |
|
return |
342 |
|
endif |
352 |
|
return |
353 |
|
endif |
354 |
|
|
205 |
– |
if (SIM_uses_LJ .and. FF_uses_LJ) then |
206 |
– |
if (.not. havePolicies) then |
207 |
– |
write(default_error, *) 'LJ mixing Policies have not been set in doForces!' |
208 |
– |
error = -1 |
209 |
– |
return |
210 |
– |
endif |
211 |
– |
endif |
212 |
– |
|
355 |
|
if (.not. haveNeighborList) then |
356 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
357 |
|
error = -1 |
373 |
|
#endif |
374 |
|
return |
375 |
|
end subroutine doReadyCheck |
376 |
< |
|
376 |
> |
|
377 |
|
|
378 |
< |
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
378 |
> |
subroutine init_FF(use_RF_c, thisStat) |
379 |
|
|
238 |
– |
integer, intent(in) :: LJMIXPOLICY |
380 |
|
logical, intent(in) :: use_RF_c |
381 |
|
|
382 |
|
integer, intent(out) :: thisStat |
389 |
|
|
390 |
|
!! Fortran's version of a cast: |
391 |
|
FF_uses_RF = use_RF_c |
392 |
< |
|
392 |
> |
|
393 |
|
!! init_FF is called *after* all of the atom types have been |
394 |
|
!! defined in atype_module using the new_atype subroutine. |
395 |
|
!! |
396 |
|
!! this will scan through the known atypes and figure out what |
397 |
|
!! interactions are used by the force field. |
398 |
< |
|
399 |
< |
FF_uses_LJ = .false. |
400 |
< |
FF_uses_sticky = .false. |
401 |
< |
FF_uses_charges = .false. |
261 |
< |
FF_uses_dipoles = .false. |
262 |
< |
FF_uses_GB = .false. |
398 |
> |
|
399 |
> |
FF_uses_DirectionalAtoms = .false. |
400 |
> |
FF_uses_Dipoles = .false. |
401 |
> |
FF_uses_GayBerne = .false. |
402 |
|
FF_uses_EAM = .false. |
264 |
– |
|
265 |
– |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
266 |
– |
if (nMatches .gt. 0) FF_uses_LJ = .true. |
403 |
|
|
404 |
< |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
405 |
< |
if (nMatches .gt. 0) FF_uses_charges = .true. |
404 |
> |
call getMatchingElementList(atypes, "is_Directional", .true., & |
405 |
> |
nMatches, MatchList) |
406 |
> |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
407 |
|
|
408 |
< |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
409 |
< |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
408 |
> |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
409 |
> |
nMatches, MatchList) |
410 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
411 |
|
|
412 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
413 |
< |
MatchList) |
414 |
< |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
415 |
< |
|
278 |
< |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
279 |
< |
if (nMatches .gt. 0) FF_uses_GB = .true. |
280 |
< |
|
412 |
> |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
413 |
> |
nMatches, MatchList) |
414 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
415 |
> |
|
416 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
417 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
418 |
< |
|
419 |
< |
!! Assume sanity (for the sake of argument) |
418 |
> |
|
419 |
> |
|
420 |
|
haveSaneForceField = .true. |
421 |
|
|
422 |
|
!! check to make sure the FF_uses_RF setting makes sense |
423 |
< |
|
424 |
< |
if (FF_uses_dipoles) then |
423 |
> |
|
424 |
> |
if (FF_uses_Dipoles) then |
425 |
|
if (FF_uses_RF) then |
426 |
|
dielect = getDielect() |
427 |
|
call initialize_rf(dielect) |
433 |
|
haveSaneForceField = .false. |
434 |
|
return |
435 |
|
endif |
301 |
– |
endif |
302 |
– |
|
303 |
– |
if (FF_uses_LJ) then |
304 |
– |
|
305 |
– |
select case (LJMIXPOLICY) |
306 |
– |
case (LB_MIXING_RULE) |
307 |
– |
call init_lj_FF(LB_MIXING_RULE, my_status) |
308 |
– |
case (EXPLICIT_MIXING_RULE) |
309 |
– |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
310 |
– |
case default |
311 |
– |
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. |
436 |
|
endif |
437 |
|
|
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 |
– |
|
438 |
|
if (FF_uses_EAM) then |
439 |
< |
call init_EAM_FF(my_status) |
439 |
> |
call init_EAM_FF(my_status) |
440 |
|
if (my_status /= 0) then |
441 |
|
write(default_error, *) "init_EAM_FF returned a bad status" |
442 |
|
thisStat = -1 |
445 |
|
end if |
446 |
|
endif |
447 |
|
|
448 |
< |
if (FF_uses_GB) then |
448 |
> |
if (FF_uses_GayBerne) then |
449 |
|
call check_gb_pair_FF(my_status) |
450 |
|
if (my_status .ne. 0) then |
451 |
|
thisStat = -1 |
454 |
|
endif |
455 |
|
endif |
456 |
|
|
353 |
– |
if (FF_uses_GB .and. FF_uses_LJ) then |
354 |
– |
endif |
457 |
|
if (.not. haveNeighborList) then |
458 |
|
!! Create neighbor lists |
459 |
|
call expandNeighborList(nLocal, my_status) |
465 |
|
haveNeighborList = .true. |
466 |
|
endif |
467 |
|
|
366 |
– |
|
367 |
– |
|
468 |
|
end subroutine init_FF |
369 |
– |
|
469 |
|
|
470 |
+ |
|
471 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
472 |
|
!-------------------------------------------------------------> |
473 |
< |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
473 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
474 |
|
do_pot_c, do_stress_c, error) |
475 |
|
!! Position array provided by C, dimensioned by getNlocal |
476 |
|
real ( kind = dp ), dimension(3, nLocal) :: q |
479 |
|
!! Rotation Matrix for each long range particle in simulation. |
480 |
|
real( kind = dp), dimension(9, nLocal) :: A |
481 |
|
!! Unit vectors for dipoles (lab frame) |
482 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
482 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
483 |
|
!! Force array provided by C, dimensioned by getNlocal |
484 |
|
real ( kind = dp ), dimension(3,nLocal) :: f |
485 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
517 |
|
integer :: localError |
518 |
|
integer :: propPack_i, propPack_j |
519 |
|
integer :: loopStart, loopEnd, loop |
520 |
< |
|
520 |
> |
integer :: iHash |
521 |
|
real(kind=dp) :: listSkin = 1.0 |
522 |
< |
|
522 |
> |
|
523 |
|
!! initialize local variables |
524 |
< |
|
524 |
> |
|
525 |
|
#ifdef IS_MPI |
526 |
|
pot_local = 0.0_dp |
527 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
531 |
|
#else |
532 |
|
natoms = nlocal |
533 |
|
#endif |
534 |
< |
|
534 |
> |
|
535 |
|
call doReadyCheck(localError) |
536 |
|
if ( localError .ne. 0 ) then |
537 |
|
call handleError("do_force_loop", "Not Initialized") |
539 |
|
return |
540 |
|
end if |
541 |
|
call zero_work_arrays() |
542 |
< |
|
542 |
> |
|
543 |
|
do_pot = do_pot_c |
544 |
|
do_stress = do_stress_c |
545 |
< |
|
545 |
> |
|
546 |
|
! Gather all information needed by all force loops: |
547 |
< |
|
547 |
> |
|
548 |
|
#ifdef IS_MPI |
549 |
< |
|
549 |
> |
|
550 |
|
call gather(q, q_Row, plan_atom_row_3d) |
551 |
|
call gather(q, q_Col, plan_atom_col_3d) |
552 |
|
|
553 |
|
call gather(q_group, q_group_Row, plan_group_row_3d) |
554 |
|
call gather(q_group, q_group_Col, plan_group_col_3d) |
555 |
< |
|
556 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
557 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
558 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
559 |
< |
|
555 |
> |
|
556 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
557 |
> |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
558 |
> |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
559 |
> |
|
560 |
|
call gather(A, A_Row, plan_atom_row_rotation) |
561 |
|
call gather(A, A_Col, plan_atom_col_rotation) |
562 |
|
endif |
563 |
< |
|
563 |
> |
|
564 |
|
#endif |
565 |
< |
|
565 |
> |
|
566 |
|
!! Begin force loop timing: |
567 |
|
#ifdef PROFILE |
568 |
|
call cpu_time(forceTimeInitial) |
569 |
|
nloops = nloops + 1 |
570 |
|
#endif |
571 |
< |
|
571 |
> |
|
572 |
|
loopEnd = PAIR_LOOP |
573 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
574 |
|
loopStart = PREPAIR_LOOP |
583 |
|
if (loop .eq. loopStart) then |
584 |
|
#ifdef IS_MPI |
585 |
|
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
586 |
< |
update_nlist) |
586 |
> |
update_nlist) |
587 |
|
#else |
588 |
|
call checkNeighborList(nGroups, q_group, listSkin, & |
589 |
< |
update_nlist) |
589 |
> |
update_nlist) |
590 |
|
#endif |
591 |
|
endif |
592 |
< |
|
592 |
> |
|
593 |
|
if (update_nlist) then |
594 |
|
!! save current configuration and construct neighbor list |
595 |
|
#ifdef IS_MPI |
600 |
|
neighborListSize = size(list) |
601 |
|
nlist = 0 |
602 |
|
endif |
603 |
< |
|
603 |
> |
|
604 |
|
istart = 1 |
605 |
|
#ifdef IS_MPI |
606 |
|
iend = nGroupsInRow |
609 |
|
#endif |
610 |
|
outer: do i = istart, iend |
611 |
|
|
612 |
+ |
#ifdef IS_MPI |
613 |
+ |
me_i = atid_row(i) |
614 |
+ |
#else |
615 |
+ |
me_i = atid(i) |
616 |
+ |
#endif |
617 |
+ |
|
618 |
|
if (update_nlist) point(i) = nlist + 1 |
619 |
< |
|
619 |
> |
|
620 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
621 |
< |
|
621 |
> |
|
622 |
|
if (update_nlist) then |
623 |
|
#ifdef IS_MPI |
624 |
|
jstart = 1 |
633 |
|
! make sure group i has neighbors |
634 |
|
if (jstart .gt. jend) cycle outer |
635 |
|
endif |
636 |
< |
|
636 |
> |
|
637 |
|
do jnab = jstart, jend |
638 |
|
if (update_nlist) then |
639 |
|
j = jnab |
642 |
|
endif |
643 |
|
|
644 |
|
#ifdef IS_MPI |
645 |
+ |
me_j = atid_col(j) |
646 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
647 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
648 |
|
#else |
649 |
+ |
me_j = atid(j) |
650 |
|
call get_interatomic_vector(q_group(:,i), & |
651 |
|
q_group(:,j), d_grp, rgrpsq) |
652 |
|
#endif |
653 |
|
|
654 |
< |
if (rgrpsq < rlistsq) then |
654 |
> |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
655 |
|
if (update_nlist) then |
656 |
|
nlist = nlist + 1 |
657 |
< |
|
657 |
> |
|
658 |
|
if (nlist > neighborListSize) then |
659 |
|
#ifdef IS_MPI |
660 |
|
call expandNeighborList(nGroupsInRow, listerror) |
668 |
|
end if |
669 |
|
neighborListSize = size(list) |
670 |
|
endif |
671 |
< |
|
671 |
> |
|
672 |
|
list(nlist) = j |
673 |
|
endif |
674 |
< |
|
674 |
> |
|
675 |
|
if (loop .eq. PAIR_LOOP) then |
676 |
|
vij = 0.0d0 |
677 |
|
fij(1:3) = 0.0d0 |
678 |
|
endif |
679 |
< |
|
679 |
> |
|
680 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
681 |
|
in_switching_region) |
682 |
< |
|
682 |
> |
|
683 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
684 |
< |
|
684 |
> |
|
685 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
686 |
< |
|
687 |
< |
atom1 = groupListRow(ia) |
688 |
< |
|
686 |
> |
|
687 |
> |
atom1 = groupListRow(ia) |
688 |
> |
|
689 |
|
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
690 |
< |
|
690 |
> |
|
691 |
|
atom2 = groupListCol(jb) |
692 |
< |
|
692 |
> |
|
693 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
694 |
|
|
695 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
709 |
|
#ifdef IS_MPI |
710 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
711 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
712 |
< |
u_l, A, f, t, pot_local) |
712 |
> |
eFrame, A, f, t, pot_local) |
713 |
|
#else |
714 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
715 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
716 |
< |
u_l, A, f, t, pot) |
716 |
> |
eFrame, A, f, t, pot) |
717 |
|
#endif |
718 |
|
else |
719 |
|
#ifdef IS_MPI |
720 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
721 |
|
do_pot, & |
722 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
722 |
> |
eFrame, A, f, t, pot_local, vpair, fpair) |
723 |
|
#else |
724 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
725 |
|
do_pot, & |
726 |
< |
u_l, A, f, t, pot, vpair, fpair) |
726 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
727 |
|
#endif |
728 |
|
|
729 |
|
vij = vij + vpair |
731 |
|
endif |
732 |
|
enddo inner |
733 |
|
enddo |
734 |
< |
|
734 |
> |
|
735 |
|
if (loop .eq. PAIR_LOOP) then |
736 |
|
if (in_switching_region) then |
737 |
|
swderiv = vij*dswdr/rgrp |
738 |
|
fij(1) = fij(1) + swderiv*d_grp(1) |
739 |
|
fij(2) = fij(2) + swderiv*d_grp(2) |
740 |
|
fij(3) = fij(3) + swderiv*d_grp(3) |
741 |
< |
|
741 |
> |
|
742 |
|
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
743 |
|
atom1=groupListRow(ia) |
744 |
|
mf = mfactRow(atom1) |
752 |
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
753 |
|
#endif |
754 |
|
enddo |
755 |
< |
|
755 |
> |
|
756 |
|
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
757 |
|
atom2=groupListCol(jb) |
758 |
|
mf = mfactCol(atom2) |
767 |
|
#endif |
768 |
|
enddo |
769 |
|
endif |
770 |
< |
|
770 |
> |
|
771 |
|
if (do_stress) call add_stress_tensor(d_grp, fij) |
772 |
|
endif |
773 |
|
end if |
774 |
|
enddo |
775 |
|
enddo outer |
776 |
< |
|
776 |
> |
|
777 |
|
if (update_nlist) then |
778 |
|
#ifdef IS_MPI |
779 |
|
point(nGroupsInRow + 1) = nlist + 1 |
787 |
|
update_nlist = .false. |
788 |
|
endif |
789 |
|
endif |
790 |
< |
|
790 |
> |
|
791 |
|
if (loop .eq. PREPAIR_LOOP) then |
792 |
|
call do_preforce(nlocal, pot) |
793 |
|
endif |
794 |
< |
|
794 |
> |
|
795 |
|
enddo |
796 |
< |
|
796 |
> |
|
797 |
|
!! Do timing |
798 |
|
#ifdef PROFILE |
799 |
|
call cpu_time(forceTimeFinal) |
800 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
801 |
|
#endif |
802 |
< |
|
802 |
> |
|
803 |
|
#ifdef IS_MPI |
804 |
|
!!distribute forces |
805 |
< |
|
805 |
> |
|
806 |
|
f_temp = 0.0_dp |
807 |
|
call scatter(f_Row,f_temp,plan_atom_row_3d) |
808 |
|
do i = 1,nlocal |
809 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
810 |
|
end do |
811 |
< |
|
811 |
> |
|
812 |
|
f_temp = 0.0_dp |
813 |
|
call scatter(f_Col,f_temp,plan_atom_col_3d) |
814 |
|
do i = 1,nlocal |
815 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
816 |
|
end do |
817 |
< |
|
818 |
< |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
817 |
> |
|
818 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
819 |
|
t_temp = 0.0_dp |
820 |
|
call scatter(t_Row,t_temp,plan_atom_row_3d) |
821 |
|
do i = 1,nlocal |
823 |
|
end do |
824 |
|
t_temp = 0.0_dp |
825 |
|
call scatter(t_Col,t_temp,plan_atom_col_3d) |
826 |
< |
|
826 |
> |
|
827 |
|
do i = 1,nlocal |
828 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
829 |
|
end do |
830 |
|
endif |
831 |
< |
|
831 |
> |
|
832 |
|
if (do_pot) then |
833 |
|
! scatter/gather pot_row into the members of my column |
834 |
|
call scatter(pot_Row, pot_Temp, plan_atom_row) |
835 |
< |
|
835 |
> |
|
836 |
|
! scatter/gather pot_local into all other procs |
837 |
|
! add resultant to get total pot |
838 |
|
do i = 1, nlocal |
839 |
|
pot_local = pot_local + pot_Temp(i) |
840 |
|
enddo |
841 |
< |
|
841 |
> |
|
842 |
|
pot_Temp = 0.0_DP |
843 |
< |
|
843 |
> |
|
844 |
|
call scatter(pot_Col, pot_Temp, plan_atom_col) |
845 |
|
do i = 1, nlocal |
846 |
|
pot_local = pot_local + pot_Temp(i) |
847 |
|
enddo |
848 |
< |
|
848 |
> |
|
849 |
|
endif |
850 |
|
#endif |
851 |
< |
|
851 |
> |
|
852 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
853 |
< |
|
853 |
> |
|
854 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
855 |
< |
|
855 |
> |
|
856 |
|
#ifdef IS_MPI |
857 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
858 |
|
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
860 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
861 |
|
end do |
862 |
|
#endif |
863 |
< |
|
863 |
> |
|
864 |
|
do i = 1, nLocal |
865 |
< |
|
865 |
> |
|
866 |
|
rfpot = 0.0_DP |
867 |
|
#ifdef IS_MPI |
868 |
|
me_i = atid_row(i) |
869 |
|
#else |
870 |
|
me_i = atid(i) |
871 |
|
#endif |
872 |
+ |
iHash = InteractionHash(me_i,me_j) |
873 |
|
|
874 |
< |
if (PropertyMap(me_i)%is_DP) then |
875 |
< |
|
876 |
< |
mu_i = PropertyMap(me_i)%dipole_moment |
877 |
< |
|
874 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
875 |
> |
|
876 |
> |
mu_i = getDipoleMoment(me_i) |
877 |
> |
|
878 |
|
!! The reaction field needs to include a self contribution |
879 |
|
!! to the field: |
880 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
880 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
881 |
|
!! Get the reaction field contribution to the |
882 |
|
!! potential and torques: |
883 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
883 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
884 |
|
#ifdef IS_MPI |
885 |
|
pot_local = pot_local + rfpot |
886 |
|
#else |
887 |
|
pot = pot + rfpot |
888 |
< |
|
888 |
> |
|
889 |
|
#endif |
890 |
< |
endif |
890 |
> |
endif |
891 |
|
enddo |
892 |
|
endif |
893 |
|
endif |
894 |
< |
|
895 |
< |
|
894 |
> |
|
895 |
> |
|
896 |
|
#ifdef IS_MPI |
897 |
< |
|
897 |
> |
|
898 |
|
if (do_pot) then |
899 |
|
pot = pot + pot_local |
900 |
|
!! we assume the c code will do the allreduce to get the total potential |
901 |
|
!! we could do it right here if we needed to... |
902 |
|
endif |
903 |
< |
|
903 |
> |
|
904 |
|
if (do_stress) then |
905 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
906 |
|
mpi_comm_world,mpi_err) |
907 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
908 |
|
mpi_comm_world,mpi_err) |
909 |
|
endif |
910 |
< |
|
910 |
> |
|
911 |
|
#else |
912 |
< |
|
912 |
> |
|
913 |
|
if (do_stress) then |
914 |
|
tau = tau_Temp |
915 |
|
virial = virial_Temp |
916 |
|
endif |
917 |
< |
|
917 |
> |
|
918 |
|
#endif |
919 |
< |
|
919 |
> |
|
920 |
|
end subroutine do_force_loop |
921 |
< |
|
921 |
> |
|
922 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
923 |
< |
u_l, A, f, t, pot, vpair, fpair) |
923 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
924 |
|
|
925 |
|
real( kind = dp ) :: pot, vpair, sw |
926 |
|
real( kind = dp ), dimension(3) :: fpair |
927 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
928 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
928 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
929 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
930 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
931 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
935 |
|
real ( kind = dp ), intent(inout) :: rijsq |
936 |
|
real ( kind = dp ) :: r |
937 |
|
real ( kind = dp ), intent(inout) :: d(3) |
938 |
+ |
real ( kind = dp ) :: ebalance |
939 |
|
integer :: me_i, me_j |
940 |
|
|
941 |
+ |
integer :: iHash |
942 |
+ |
|
943 |
|
r = sqrt(rijsq) |
944 |
|
vpair = 0.0d0 |
945 |
|
fpair(1:3) = 0.0d0 |
951 |
|
me_i = atid(i) |
952 |
|
me_j = atid(j) |
953 |
|
#endif |
842 |
– |
|
843 |
– |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
844 |
– |
|
845 |
– |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
846 |
– |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
847 |
– |
endif |
848 |
– |
|
849 |
– |
endif |
850 |
– |
|
851 |
– |
if (FF_uses_charges .and. SIM_uses_charges) then |
852 |
– |
|
853 |
– |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
854 |
– |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
855 |
– |
endif |
856 |
– |
|
857 |
– |
endif |
858 |
– |
|
859 |
– |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
860 |
– |
|
861 |
– |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
862 |
– |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
863 |
– |
do_pot) |
864 |
– |
if (FF_uses_RF .and. SIM_uses_RF) then |
865 |
– |
call accumulate_rf(i, j, r, u_l, sw) |
866 |
– |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
867 |
– |
endif |
868 |
– |
endif |
954 |
|
|
955 |
+ |
iHash = InteractionHash(me_i, me_j) |
956 |
+ |
|
957 |
+ |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
958 |
+ |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
959 |
|
endif |
960 |
|
|
961 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
961 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
962 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
963 |
> |
pot, eFrame, f, t, do_pot) |
964 |
|
|
965 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
966 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
967 |
< |
do_pot) |
965 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
966 |
> |
|
967 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
968 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
969 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
970 |
|
endif |
971 |
|
|
972 |
|
endif |
973 |
|
|
974 |
+ |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
975 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
976 |
+ |
pot, A, f, t, do_pot) |
977 |
+ |
endif |
978 |
|
|
979 |
< |
if (FF_uses_GB .and. SIM_uses_GB) then |
980 |
< |
|
981 |
< |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
982 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
886 |
< |
do_pot) |
887 |
< |
endif |
979 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
980 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
981 |
> |
pot, A, f, t, do_pot) |
982 |
> |
endif |
983 |
|
|
984 |
+ |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
985 |
+ |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
986 |
+ |
pot, A, f, t, do_pot) |
987 |
|
endif |
988 |
< |
|
989 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
990 |
< |
|
991 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
894 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
895 |
< |
do_pot) |
896 |
< |
endif |
897 |
< |
|
988 |
> |
|
989 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
990 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
991 |
> |
! pot, A, f, t, do_pot) |
992 |
|
endif |
993 |
+ |
|
994 |
+ |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
995 |
+ |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
996 |
+ |
do_pot) |
997 |
+ |
endif |
998 |
+ |
|
999 |
+ |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1000 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1001 |
+ |
pot, A, f, t, do_pot) |
1002 |
+ |
endif |
1003 |
+ |
|
1004 |
+ |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1005 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1006 |
+ |
pot, A, f, t, do_pot) |
1007 |
+ |
endif |
1008 |
|
|
1009 |
|
end subroutine do_pair |
1010 |
|
|
1011 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1012 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
1012 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
1013 |
|
|
1014 |
< |
real( kind = dp ) :: pot, sw |
1015 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1016 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
1017 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
1018 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
910 |
< |
|
911 |
< |
logical, intent(inout) :: do_pot, do_stress |
912 |
< |
integer, intent(in) :: i, j |
913 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
914 |
< |
real ( kind = dp ) :: r, rc |
915 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
916 |
< |
|
917 |
< |
logical :: is_EAM_i, is_EAM_j |
918 |
< |
|
919 |
< |
integer :: me_i, me_j |
920 |
< |
|
1014 |
> |
real( kind = dp ) :: pot, sw |
1015 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1016 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
1017 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
1018 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
1019 |
|
|
1020 |
< |
r = sqrt(rijsq) |
1021 |
< |
if (SIM_uses_molecular_cutoffs) then |
1022 |
< |
rc = sqrt(rcijsq) |
1023 |
< |
else |
1024 |
< |
rc = r |
927 |
< |
endif |
928 |
< |
|
1020 |
> |
logical, intent(inout) :: do_pot, do_stress |
1021 |
> |
integer, intent(in) :: i, j |
1022 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1023 |
> |
real ( kind = dp ) :: r, rc |
1024 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1025 |
|
|
1026 |
+ |
integer :: me_i, me_j, iHash |
1027 |
+ |
|
1028 |
|
#ifdef IS_MPI |
1029 |
< |
me_i = atid_row(i) |
1030 |
< |
me_j = atid_col(j) |
1029 |
> |
me_i = atid_row(i) |
1030 |
> |
me_j = atid_col(j) |
1031 |
|
#else |
1032 |
< |
me_i = atid(i) |
1033 |
< |
me_j = atid(j) |
1032 |
> |
me_i = atid(i) |
1033 |
> |
me_j = atid(j) |
1034 |
|
#endif |
937 |
– |
|
938 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
939 |
– |
|
940 |
– |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
941 |
– |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
942 |
– |
|
943 |
– |
endif |
944 |
– |
|
945 |
– |
end subroutine do_prepair |
946 |
– |
|
947 |
– |
|
948 |
– |
subroutine do_preforce(nlocal,pot) |
949 |
– |
integer :: nlocal |
950 |
– |
real( kind = dp ) :: pot |
951 |
– |
|
952 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
953 |
– |
call calc_EAM_preforce_Frho(nlocal,pot) |
954 |
– |
endif |
955 |
– |
|
956 |
– |
|
957 |
– |
end subroutine do_preforce |
958 |
– |
|
959 |
– |
|
960 |
– |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
961 |
– |
|
962 |
– |
real (kind = dp), dimension(3) :: q_i |
963 |
– |
real (kind = dp), dimension(3) :: q_j |
964 |
– |
real ( kind = dp ), intent(out) :: r_sq |
965 |
– |
real( kind = dp ) :: d(3), scaled(3) |
966 |
– |
integer i |
967 |
– |
|
968 |
– |
d(1:3) = q_j(1:3) - q_i(1:3) |
969 |
– |
|
970 |
– |
! Wrap back into periodic box if necessary |
971 |
– |
if ( SIM_uses_PBC ) then |
972 |
– |
|
973 |
– |
if( .not.boxIsOrthorhombic ) then |
974 |
– |
! calc the scaled coordinates. |
975 |
– |
|
976 |
– |
scaled = matmul(HmatInv, d) |
977 |
– |
|
978 |
– |
! wrap the scaled coordinates |
979 |
– |
|
980 |
– |
scaled = scaled - anint(scaled) |
981 |
– |
|
982 |
– |
|
983 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
984 |
– |
! coordinates |
985 |
– |
|
986 |
– |
d = matmul(Hmat,scaled) |
987 |
– |
|
988 |
– |
else |
989 |
– |
! calc the scaled coordinates. |
990 |
– |
|
991 |
– |
do i = 1, 3 |
992 |
– |
scaled(i) = d(i) * HmatInv(i,i) |
993 |
– |
|
994 |
– |
! wrap the scaled coordinates |
995 |
– |
|
996 |
– |
scaled(i) = scaled(i) - anint(scaled(i)) |
997 |
– |
|
998 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
999 |
– |
! coordinates |
1000 |
– |
|
1001 |
– |
d(i) = scaled(i)*Hmat(i,i) |
1002 |
– |
enddo |
1003 |
– |
endif |
1004 |
– |
|
1005 |
– |
endif |
1006 |
– |
|
1007 |
– |
r_sq = dot_product(d,d) |
1008 |
– |
|
1009 |
– |
end subroutine get_interatomic_vector |
1010 |
– |
|
1011 |
– |
subroutine zero_work_arrays() |
1012 |
– |
|
1013 |
– |
#ifdef IS_MPI |
1014 |
– |
|
1015 |
– |
q_Row = 0.0_dp |
1016 |
– |
q_Col = 0.0_dp |
1035 |
|
|
1036 |
< |
q_group_Row = 0.0_dp |
1037 |
< |
q_group_Col = 0.0_dp |
1038 |
< |
|
1039 |
< |
u_l_Row = 0.0_dp |
1040 |
< |
u_l_Col = 0.0_dp |
1041 |
< |
|
1042 |
< |
A_Row = 0.0_dp |
1043 |
< |
A_Col = 0.0_dp |
1044 |
< |
|
1045 |
< |
f_Row = 0.0_dp |
1046 |
< |
f_Col = 0.0_dp |
1047 |
< |
f_Temp = 0.0_dp |
1048 |
< |
|
1049 |
< |
t_Row = 0.0_dp |
1050 |
< |
t_Col = 0.0_dp |
1051 |
< |
t_Temp = 0.0_dp |
1052 |
< |
|
1053 |
< |
pot_Row = 0.0_dp |
1054 |
< |
pot_Col = 0.0_dp |
1055 |
< |
pot_Temp = 0.0_dp |
1056 |
< |
|
1057 |
< |
rf_Row = 0.0_dp |
1058 |
< |
rf_Col = 0.0_dp |
1059 |
< |
rf_Temp = 0.0_dp |
1060 |
< |
|
1061 |
< |
#endif |
1062 |
< |
|
1063 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1064 |
< |
call clean_EAM() |
1065 |
< |
endif |
1066 |
< |
|
1067 |
< |
rf = 0.0_dp |
1068 |
< |
tau_Temp = 0.0_dp |
1069 |
< |
virial_Temp = 0.0_dp |
1070 |
< |
end subroutine zero_work_arrays |
1071 |
< |
|
1072 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
1073 |
< |
integer, intent(in) :: atom1 |
1074 |
< |
integer, intent(in), optional :: atom2 |
1075 |
< |
logical :: skip_it |
1076 |
< |
integer :: unique_id_1, unique_id_2 |
1077 |
< |
integer :: me_i,me_j |
1078 |
< |
integer :: i |
1079 |
< |
|
1080 |
< |
skip_it = .false. |
1081 |
< |
|
1082 |
< |
!! there are a number of reasons to skip a pair or a particle |
1083 |
< |
!! mostly we do this to exclude atoms who are involved in short |
1084 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
1085 |
< |
!! to exclude some overcounted interactions that result from |
1086 |
< |
!! the parallel decomposition |
1087 |
< |
|
1036 |
> |
iHash = InteractionHash(me_i, me_j) |
1037 |
> |
|
1038 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1039 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1040 |
> |
endif |
1041 |
> |
|
1042 |
> |
end subroutine do_prepair |
1043 |
> |
|
1044 |
> |
|
1045 |
> |
subroutine do_preforce(nlocal,pot) |
1046 |
> |
integer :: nlocal |
1047 |
> |
real( kind = dp ) :: pot |
1048 |
> |
|
1049 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1050 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
1051 |
> |
endif |
1052 |
> |
|
1053 |
> |
|
1054 |
> |
end subroutine do_preforce |
1055 |
> |
|
1056 |
> |
|
1057 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1058 |
> |
|
1059 |
> |
real (kind = dp), dimension(3) :: q_i |
1060 |
> |
real (kind = dp), dimension(3) :: q_j |
1061 |
> |
real ( kind = dp ), intent(out) :: r_sq |
1062 |
> |
real( kind = dp ) :: d(3), scaled(3) |
1063 |
> |
integer i |
1064 |
> |
|
1065 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
1066 |
> |
|
1067 |
> |
! Wrap back into periodic box if necessary |
1068 |
> |
if ( SIM_uses_PBC ) then |
1069 |
> |
|
1070 |
> |
if( .not.boxIsOrthorhombic ) then |
1071 |
> |
! calc the scaled coordinates. |
1072 |
> |
|
1073 |
> |
scaled = matmul(HmatInv, d) |
1074 |
> |
|
1075 |
> |
! wrap the scaled coordinates |
1076 |
> |
|
1077 |
> |
scaled = scaled - anint(scaled) |
1078 |
> |
|
1079 |
> |
|
1080 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1081 |
> |
! coordinates |
1082 |
> |
|
1083 |
> |
d = matmul(Hmat,scaled) |
1084 |
> |
|
1085 |
> |
else |
1086 |
> |
! calc the scaled coordinates. |
1087 |
> |
|
1088 |
> |
do i = 1, 3 |
1089 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
1090 |
> |
|
1091 |
> |
! wrap the scaled coordinates |
1092 |
> |
|
1093 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
1094 |
> |
|
1095 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1096 |
> |
! coordinates |
1097 |
> |
|
1098 |
> |
d(i) = scaled(i)*Hmat(i,i) |
1099 |
> |
enddo |
1100 |
> |
endif |
1101 |
> |
|
1102 |
> |
endif |
1103 |
> |
|
1104 |
> |
r_sq = dot_product(d,d) |
1105 |
> |
|
1106 |
> |
end subroutine get_interatomic_vector |
1107 |
> |
|
1108 |
> |
subroutine zero_work_arrays() |
1109 |
> |
|
1110 |
|
#ifdef IS_MPI |
1111 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
1112 |
< |
unique_id_1 = AtomRowToGlobal(atom1) |
1113 |
< |
#else |
1114 |
< |
!! in the normal loop, the atom numbers are unique |
1115 |
< |
unique_id_1 = atom1 |
1111 |
> |
|
1112 |
> |
q_Row = 0.0_dp |
1113 |
> |
q_Col = 0.0_dp |
1114 |
> |
|
1115 |
> |
q_group_Row = 0.0_dp |
1116 |
> |
q_group_Col = 0.0_dp |
1117 |
> |
|
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 |
1123 |
> |
|
1124 |
> |
f_Row = 0.0_dp |
1125 |
> |
f_Col = 0.0_dp |
1126 |
> |
f_Temp = 0.0_dp |
1127 |
> |
|
1128 |
> |
t_Row = 0.0_dp |
1129 |
> |
t_Col = 0.0_dp |
1130 |
> |
t_Temp = 0.0_dp |
1131 |
> |
|
1132 |
> |
pot_Row = 0.0_dp |
1133 |
> |
pot_Col = 0.0_dp |
1134 |
> |
pot_Temp = 0.0_dp |
1135 |
> |
|
1136 |
> |
rf_Row = 0.0_dp |
1137 |
> |
rf_Col = 0.0_dp |
1138 |
> |
rf_Temp = 0.0_dp |
1139 |
> |
|
1140 |
|
#endif |
1141 |
< |
|
1142 |
< |
!! We were called with only one atom, so just check the global exclude |
1143 |
< |
!! list for this atom |
1144 |
< |
if (.not. present(atom2)) then |
1145 |
< |
do i = 1, nExcludes_global |
1146 |
< |
if (excludesGlobal(i) == unique_id_1) then |
1147 |
< |
skip_it = .true. |
1148 |
< |
return |
1149 |
< |
end if |
1150 |
< |
end do |
1151 |
< |
return |
1152 |
< |
end if |
1153 |
< |
|
1141 |
> |
|
1142 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1143 |
> |
call clean_EAM() |
1144 |
> |
endif |
1145 |
> |
|
1146 |
> |
rf = 0.0_dp |
1147 |
> |
tau_Temp = 0.0_dp |
1148 |
> |
virial_Temp = 0.0_dp |
1149 |
> |
end subroutine zero_work_arrays |
1150 |
> |
|
1151 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
1152 |
> |
integer, intent(in) :: atom1 |
1153 |
> |
integer, intent(in), optional :: atom2 |
1154 |
> |
logical :: skip_it |
1155 |
> |
integer :: unique_id_1, unique_id_2 |
1156 |
> |
integer :: me_i,me_j |
1157 |
> |
integer :: i |
1158 |
> |
|
1159 |
> |
skip_it = .false. |
1160 |
> |
|
1161 |
> |
!! there are a number of reasons to skip a pair or a particle |
1162 |
> |
!! mostly we do this to exclude atoms who are involved in short |
1163 |
> |
!! range interactions (bonds, bends, torsions), but we also need |
1164 |
> |
!! to exclude some overcounted interactions that result from |
1165 |
> |
!! the parallel decomposition |
1166 |
> |
|
1167 |
|
#ifdef IS_MPI |
1168 |
< |
unique_id_2 = AtomColToGlobal(atom2) |
1168 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
1169 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
1170 |
|
#else |
1171 |
< |
unique_id_2 = atom2 |
1171 |
> |
!! in the normal loop, the atom numbers are unique |
1172 |
> |
unique_id_1 = atom1 |
1173 |
|
#endif |
1174 |
< |
|
1174 |
> |
|
1175 |
> |
!! We were called with only one atom, so just check the global exclude |
1176 |
> |
!! list for this atom |
1177 |
> |
if (.not. present(atom2)) then |
1178 |
> |
do i = 1, nExcludes_global |
1179 |
> |
if (excludesGlobal(i) == unique_id_1) then |
1180 |
> |
skip_it = .true. |
1181 |
> |
return |
1182 |
> |
end if |
1183 |
> |
end do |
1184 |
> |
return |
1185 |
> |
end if |
1186 |
> |
|
1187 |
|
#ifdef IS_MPI |
1188 |
< |
!! this situation should only arise in MPI simulations |
1189 |
< |
if (unique_id_1 == unique_id_2) then |
1190 |
< |
skip_it = .true. |
1100 |
< |
return |
1101 |
< |
end if |
1102 |
< |
|
1103 |
< |
!! this prevents us from doing the pair on multiple processors |
1104 |
< |
if (unique_id_1 < unique_id_2) then |
1105 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1106 |
< |
skip_it = .true. |
1107 |
< |
return |
1108 |
< |
endif |
1109 |
< |
else |
1110 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1111 |
< |
skip_it = .true. |
1112 |
< |
return |
1113 |
< |
endif |
1114 |
< |
endif |
1188 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
1189 |
> |
#else |
1190 |
> |
unique_id_2 = atom2 |
1191 |
|
#endif |
1192 |
< |
|
1193 |
< |
!! the rest of these situations can happen in all simulations: |
1194 |
< |
do i = 1, nExcludes_global |
1195 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1196 |
< |
(excludesGlobal(i) == unique_id_2)) then |
1197 |
< |
skip_it = .true. |
1198 |
< |
return |
1199 |
< |
endif |
1200 |
< |
enddo |
1201 |
< |
|
1202 |
< |
do i = 1, nSkipsForAtom(atom1) |
1203 |
< |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1204 |
< |
skip_it = .true. |
1205 |
< |
return |
1206 |
< |
endif |
1207 |
< |
end do |
1208 |
< |
|
1209 |
< |
return |
1210 |
< |
end function skipThisPair |
1211 |
< |
|
1212 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
1213 |
< |
logical :: doesit |
1214 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
1215 |
< |
FF_uses_GB .or. FF_uses_RF |
1216 |
< |
end function FF_UsesDirectionalAtoms |
1217 |
< |
|
1218 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
1219 |
< |
logical :: doesit |
1220 |
< |
doesit = FF_uses_EAM |
1221 |
< |
end function FF_RequiresPrepairCalc |
1222 |
< |
|
1223 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
1224 |
< |
logical :: doesit |
1225 |
< |
doesit = FF_uses_RF |
1226 |
< |
end function FF_RequiresPostpairCalc |
1227 |
< |
|
1192 |
> |
|
1193 |
> |
#ifdef IS_MPI |
1194 |
> |
!! this situation should only arise in MPI simulations |
1195 |
> |
if (unique_id_1 == unique_id_2) then |
1196 |
> |
skip_it = .true. |
1197 |
> |
return |
1198 |
> |
end if |
1199 |
> |
|
1200 |
> |
!! this prevents us from doing the pair on multiple processors |
1201 |
> |
if (unique_id_1 < unique_id_2) then |
1202 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1203 |
> |
skip_it = .true. |
1204 |
> |
return |
1205 |
> |
endif |
1206 |
> |
else |
1207 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1208 |
> |
skip_it = .true. |
1209 |
> |
return |
1210 |
> |
endif |
1211 |
> |
endif |
1212 |
> |
#endif |
1213 |
> |
|
1214 |
> |
!! the rest of these situations can happen in all simulations: |
1215 |
> |
do i = 1, nExcludes_global |
1216 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1217 |
> |
(excludesGlobal(i) == unique_id_2)) then |
1218 |
> |
skip_it = .true. |
1219 |
> |
return |
1220 |
> |
endif |
1221 |
> |
enddo |
1222 |
> |
|
1223 |
> |
do i = 1, nSkipsForAtom(atom1) |
1224 |
> |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1225 |
> |
skip_it = .true. |
1226 |
> |
return |
1227 |
> |
endif |
1228 |
> |
end do |
1229 |
> |
|
1230 |
> |
return |
1231 |
> |
end function skipThisPair |
1232 |
> |
|
1233 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
1234 |
> |
logical :: doesit |
1235 |
> |
doesit = FF_uses_DirectionalAtoms |
1236 |
> |
end function FF_UsesDirectionalAtoms |
1237 |
> |
|
1238 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
1239 |
> |
logical :: doesit |
1240 |
> |
doesit = FF_uses_EAM |
1241 |
> |
end function FF_RequiresPrepairCalc |
1242 |
> |
|
1243 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
1244 |
> |
logical :: doesit |
1245 |
> |
doesit = FF_uses_RF |
1246 |
> |
end function FF_RequiresPostpairCalc |
1247 |
> |
|
1248 |
|
#ifdef PROFILE |
1249 |
< |
function getforcetime() result(totalforcetime) |
1250 |
< |
real(kind=dp) :: totalforcetime |
1251 |
< |
totalforcetime = forcetime |
1252 |
< |
end function getforcetime |
1249 |
> |
function getforcetime() result(totalforcetime) |
1250 |
> |
real(kind=dp) :: totalforcetime |
1251 |
> |
totalforcetime = forcetime |
1252 |
> |
end function getforcetime |
1253 |
|
#endif |
1158 |
– |
|
1159 |
– |
!! This cleans componets of force arrays belonging only to fortran |
1254 |
|
|
1255 |
< |
subroutine add_stress_tensor(dpair, fpair) |
1162 |
< |
|
1163 |
< |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1164 |
< |
|
1165 |
< |
! because the d vector is the rj - ri vector, and |
1166 |
< |
! because fx, fy, fz are the force on atom i, we need a |
1167 |
< |
! negative sign here: |
1168 |
< |
|
1169 |
< |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1170 |
< |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1171 |
< |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1172 |
< |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1173 |
< |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1174 |
< |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1175 |
< |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1176 |
< |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1177 |
< |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1178 |
< |
|
1179 |
< |
virial_Temp = virial_Temp + & |
1180 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1181 |
< |
|
1182 |
< |
end subroutine add_stress_tensor |
1183 |
< |
|
1184 |
< |
end module doForces |
1255 |
> |
!! This cleans componets of force arrays belonging only to fortran |
1256 |
|
|
1257 |
< |
!! Interfaces for C programs to module.... |
1257 |
> |
subroutine add_stress_tensor(dpair, fpair) |
1258 |
|
|
1259 |
< |
subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat) |
1189 |
< |
use doForces, ONLY: init_FF |
1190 |
< |
integer, intent(in) :: LJMIXPOLICY |
1191 |
< |
logical, intent(in) :: use_RF_c |
1259 |
> |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1260 |
|
|
1261 |
< |
integer, intent(out) :: thisStat |
1262 |
< |
call init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
1261 |
> |
! because the d vector is the rj - ri vector, and |
1262 |
> |
! because fx, fy, fz are the force on atom i, we need a |
1263 |
> |
! negative sign here: |
1264 |
|
|
1265 |
< |
end subroutine initFortranFF |
1265 |
> |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1266 |
> |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1267 |
> |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1268 |
> |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1269 |
> |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1270 |
> |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1271 |
> |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1272 |
> |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1273 |
> |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1274 |
|
|
1275 |
< |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
1276 |
< |
do_pot_c, do_stress_c, error) |
1200 |
< |
|
1201 |
< |
use definitions, ONLY: dp |
1202 |
< |
use simulation |
1203 |
< |
use doForces, ONLY: do_force_loop |
1204 |
< |
!! Position array provided by C, dimensioned by getNlocal |
1205 |
< |
real ( kind = dp ), dimension(3, nLocal) :: q |
1206 |
< |
!! molecular center-of-mass position array |
1207 |
< |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1208 |
< |
!! Rotation Matrix for each long range particle in simulation. |
1209 |
< |
real( kind = dp), dimension(9, nLocal) :: A |
1210 |
< |
!! Unit vectors for dipoles (lab frame) |
1211 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1212 |
< |
!! Force array provided by C, dimensioned by getNlocal |
1213 |
< |
real ( kind = dp ), dimension(3,nLocal) :: f |
1214 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
1215 |
< |
real( kind = dp ), dimension(3,nLocal) :: t |
1275 |
> |
virial_Temp = virial_Temp + & |
1276 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1277 |
|
|
1278 |
< |
!! Stress Tensor |
1279 |
< |
real( kind = dp), dimension(9) :: tau |
1280 |
< |
real ( kind = dp ) :: pot |
1220 |
< |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1221 |
< |
integer :: error |
1222 |
< |
|
1223 |
< |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
1224 |
< |
do_pot_c, do_stress_c, error) |
1225 |
< |
|
1226 |
< |
end subroutine doForceloop |
1278 |
> |
end subroutine add_stress_tensor |
1279 |
> |
|
1280 |
> |
end module doForces |