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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 1.13 2005-04-15 22:03:37 gezelter Exp $, $Date: 2005-04-15 22:03:37 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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> |
!! @version $Id: doForces.F90,v 1.24 2005-07-28 22:12:45 chuckv Exp $, $Date: 2005-07-28 22:12:45 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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module doForces |
| 73 |
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| 74 |
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#define __FORTRAN90 |
| 75 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 77 |
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|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 79 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 81 |
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logical, save :: haveRlist = .false. |
| 82 |
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logical, save :: haveNeighborList = .false. |
| 83 |
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logical, save :: haveSIMvariables = .false. |
| 83 |
– |
logical, save :: havePropertyMap = .false. |
| 84 |
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logical, save :: haveSaneForceField = .false. |
| 85 |
+ |
logical, save :: haveInteractionMap = .false. |
| 86 |
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|
| 87 |
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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_Charges |
| 91 |
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logical, save :: FF_uses_Dipoles |
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logical, save :: FF_uses_Quadrupoles |
| 93 |
< |
logical, save :: FF_uses_sticky |
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> |
logical, save :: FF_uses_Sticky |
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> |
logical, save :: FF_uses_StickyPower |
| 95 |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_Shapes |
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logical, save :: SIM_uses_Dipoles |
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logical, save :: SIM_uses_Quadrupoles |
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logical, save :: SIM_uses_Sticky |
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+ |
logical, save :: SIM_uses_StickyPower |
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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_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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> |
!!!GO AWAY--------- |
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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 :: do_force_loop |
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< |
public :: setRlistDF |
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> |
! public :: setRlistDF |
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> |
!public :: addInteraction |
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> |
!public :: setInteractionHash |
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> |
!public :: getInteractionHash |
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> |
public :: createInteractionMap |
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> |
public :: createRcuts |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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integer :: nLoops |
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#endif |
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< |
type :: Properties |
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< |
logical :: is_Directional = .false. |
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< |
logical :: is_LennardJones = .false. |
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< |
logical :: is_Electrostatic = .false. |
| 142 |
< |
logical :: is_Charge = .false. |
| 143 |
< |
logical :: is_Dipole = .false. |
| 144 |
< |
logical :: is_Quadrupole = .false. |
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< |
logical :: is_Sticky = .false. |
| 137 |
< |
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. |
| 141 |
< |
end type Properties |
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> |
type, public :: Interaction |
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> |
integer :: InteractionHash |
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> |
real(kind=dp) :: rList = 0.0_dp |
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> |
real(kind=dp) :: rListSq = 0.0_dp |
| 142 |
> |
end type Interaction |
| 143 |
> |
|
| 144 |
> |
type(Interaction), dimension(:,:),allocatable :: InteractionMap |
| 145 |
> |
|
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|
| 147 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
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< |
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> |
|
| 148 |
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contains |
| 149 |
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|
| 150 |
< |
subroutine setRlistDF( this_rlist ) |
| 151 |
< |
|
| 149 |
< |
real(kind=dp) :: this_rlist |
| 150 |
< |
|
| 151 |
< |
rlist = this_rlist |
| 152 |
< |
rlistsq = rlist * rlist |
| 153 |
< |
|
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< |
haveRlist = .true. |
| 155 |
< |
|
| 156 |
< |
end subroutine setRlistDF |
| 157 |
< |
|
| 158 |
< |
subroutine createPropertyMap(status) |
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> |
|
| 151 |
> |
subroutine createInteractionMap(status) |
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integer :: nAtypes |
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< |
integer :: status |
| 153 |
> |
integer, intent(out) :: status |
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integer :: i |
| 155 |
< |
logical :: thisProperty |
| 156 |
< |
real (kind=DP) :: thisDPproperty |
| 157 |
< |
|
| 155 |
> |
integer :: j |
| 156 |
> |
integer :: ihash |
| 157 |
> |
real(kind=dp) :: myRcut |
| 158 |
> |
! Test Types |
| 159 |
> |
logical :: i_is_LJ |
| 160 |
> |
logical :: i_is_Elect |
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> |
logical :: i_is_Sticky |
| 162 |
> |
logical :: i_is_StickyP |
| 163 |
> |
logical :: i_is_GB |
| 164 |
> |
logical :: i_is_EAM |
| 165 |
> |
logical :: i_is_Shape |
| 166 |
> |
logical :: j_is_LJ |
| 167 |
> |
logical :: j_is_Elect |
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> |
logical :: j_is_Sticky |
| 169 |
> |
logical :: j_is_StickyP |
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> |
logical :: j_is_GB |
| 171 |
> |
logical :: j_is_EAM |
| 172 |
> |
logical :: j_is_Shape |
| 173 |
> |
|
| 174 |
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status = 0 |
| 175 |
< |
|
| 175 |
> |
|
| 176 |
> |
if (.not. associated(atypes)) then |
| 177 |
> |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
| 178 |
> |
status = -1 |
| 179 |
> |
return |
| 180 |
> |
endif |
| 181 |
> |
|
| 182 |
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nAtypes = getSize(atypes) |
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< |
|
| 183 |
> |
|
| 184 |
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if (nAtypes == 0) then |
| 185 |
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status = -1 |
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return |
| 187 |
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end if |
| 188 |
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|
| 189 |
< |
if (.not. allocated(PropertyMap)) then |
| 190 |
< |
allocate(PropertyMap(nAtypes)) |
| 189 |
> |
if (.not. allocated(InteractionMap)) then |
| 190 |
> |
allocate(InteractionMap(nAtypes,nAtypes)) |
| 191 |
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endif |
| 192 |
< |
|
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> |
|
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do i = 1, nAtypes |
| 194 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
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< |
PropertyMap(i)%is_Directional = thisProperty |
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> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 195 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 196 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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> |
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) |
| 201 |
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|
| 202 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
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< |
PropertyMap(i)%is_LennardJones = thisProperty |
| 202 |
> |
do j = i, nAtypes |
| 203 |
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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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> |
iHash = 0 |
| 205 |
> |
myRcut = 0.0_dp |
| 206 |
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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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> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
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> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
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> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
| 210 |
> |
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) |
| 213 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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|
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< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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< |
PropertyMap(i)%is_Dipole = thisProperty |
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> |
if (i_is_LJ .and. j_is_LJ) then |
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> |
iHash = ior(iHash, LJ_PAIR) |
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> |
endif |
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> |
|
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> |
if (i_is_Elect .and. j_is_Elect) then |
| 220 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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> |
endif |
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> |
|
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> |
if (i_is_Sticky .and. j_is_Sticky) then |
| 224 |
> |
iHash = ior(iHash, STICKY_PAIR) |
| 225 |
> |
endif |
| 226 |
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|
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< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
| 228 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
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> |
if (i_is_StickyP .and. j_is_StickyP) then |
| 228 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
| 229 |
> |
endif |
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|
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< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 232 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
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> |
if (i_is_EAM .and. j_is_EAM) then |
| 232 |
> |
iHash = ior(iHash, EAM_PAIR) |
| 233 |
> |
endif |
| 234 |
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|
| 235 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 236 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
| 235 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 236 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
| 238 |
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|
| 239 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 240 |
< |
PropertyMap(i)%is_EAM = thisProperty |
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> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
| 240 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
| 241 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
| 242 |
|
|
| 206 |
– |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 207 |
– |
PropertyMap(i)%is_Shape = thisProperty |
| 243 |
|
|
| 244 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 245 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
| 244 |
> |
InteractionMap(i,j)%InteractionHash = iHash |
| 245 |
> |
InteractionMap(j,i)%InteractionHash = iHash |
| 246 |
> |
|
| 247 |
> |
end do |
| 248 |
> |
|
| 249 |
|
end do |
| 250 |
+ |
end subroutine createInteractionMap |
| 251 |
|
|
| 252 |
< |
havePropertyMap = .true. |
| 252 |
> |
! Query each potential and return the cutoff for that potential. We build the neighbor list based on the largest cutoff value for that atype. Each potential can decide whether to calculate the force for that atype based upon it's own cutoff. |
| 253 |
> |
subroutine createRcuts(defaultRList,stat) |
| 254 |
> |
real(kind=dp), intent(in), optional :: defaultRList |
| 255 |
> |
integer :: iMap |
| 256 |
> |
integer :: map_i,map_j |
| 257 |
> |
real(kind=dp) :: thisRCut = 0.0_dp |
| 258 |
> |
real(kind=dp) :: actualCutoff = 0.0_dp |
| 259 |
> |
integer, intent(out) :: stat |
| 260 |
> |
integer :: nAtypes |
| 261 |
> |
integer :: myStatus |
| 262 |
|
|
| 263 |
< |
end subroutine createPropertyMap |
| 263 |
> |
stat = 0 |
| 264 |
> |
if (.not. haveInteractionMap) then |
| 265 |
> |
|
| 266 |
> |
call createInteractionMap(myStatus) |
| 267 |
> |
|
| 268 |
> |
if (myStatus .ne. 0) then |
| 269 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 270 |
> |
stat = -1 |
| 271 |
> |
return |
| 272 |
> |
endif |
| 273 |
> |
endif |
| 274 |
> |
|
| 275 |
> |
|
| 276 |
> |
nAtypes = getSize(atypes) |
| 277 |
> |
! If we pass a default rcut, set all atypes to that cutoff distance |
| 278 |
> |
if(present(defaultRList)) then |
| 279 |
> |
InteractionMap(:,:)%rList = defaultRList |
| 280 |
> |
InteractionMap(:,:)%rListSq = defaultRList*defaultRList |
| 281 |
> |
haveRlist = .true. |
| 282 |
> |
return |
| 283 |
> |
end if |
| 284 |
> |
|
| 285 |
> |
do map_i = 1,nAtypes |
| 286 |
> |
do map_j = map_i,nAtypes |
| 287 |
> |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
| 288 |
> |
|
| 289 |
> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 290 |
> |
! thisRCut = getLJCutOff(map_i,map_j) |
| 291 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 292 |
> |
endif |
| 293 |
> |
|
| 294 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 295 |
> |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
| 296 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 297 |
> |
endif |
| 298 |
> |
|
| 299 |
> |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 300 |
> |
! thisRCut = getStickyCutOff(map_i,map_j) |
| 301 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 302 |
> |
endif |
| 303 |
> |
|
| 304 |
> |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 305 |
> |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
| 306 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 307 |
> |
endif |
| 308 |
> |
|
| 309 |
> |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 310 |
> |
! thisRCut = getGayberneCutOff(map_i,map_j) |
| 311 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 312 |
> |
endif |
| 313 |
> |
|
| 314 |
> |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 315 |
> |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
| 316 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 317 |
> |
endif |
| 318 |
> |
|
| 319 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 320 |
> |
! thisRCut = getEAMCutOff(map_i,map_j) |
| 321 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 322 |
> |
endif |
| 323 |
> |
|
| 324 |
> |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 325 |
> |
! thisRCut = getShapeCutOff(map_i,map_j) |
| 326 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 327 |
> |
endif |
| 328 |
> |
|
| 329 |
> |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 330 |
> |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
| 331 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 332 |
> |
endif |
| 333 |
> |
InteractionMap(map_i, map_j)%rList = actualCutoff |
| 334 |
> |
InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff |
| 335 |
> |
end do |
| 336 |
> |
end do |
| 337 |
> |
haveRlist = .true. |
| 338 |
> |
end subroutine createRcuts |
| 339 |
|
|
| 340 |
+ |
|
| 341 |
+ |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
| 342 |
+ |
!!$ subroutine setRlistDF( this_rlist ) |
| 343 |
+ |
!!$ |
| 344 |
+ |
!!$ real(kind=dp) :: this_rlist |
| 345 |
+ |
!!$ |
| 346 |
+ |
!!$ rlist = this_rlist |
| 347 |
+ |
!!$ rlistsq = rlist * rlist |
| 348 |
+ |
!!$ |
| 349 |
+ |
!!$ haveRlist = .true. |
| 350 |
+ |
!!$ |
| 351 |
+ |
!!$ end subroutine setRlistDF |
| 352 |
+ |
|
| 353 |
+ |
|
| 354 |
|
subroutine setSimVariables() |
| 355 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 356 |
|
SIM_uses_LennardJones = SimUsesLennardJones() |
| 358 |
|
SIM_uses_Charges = SimUsesCharges() |
| 359 |
|
SIM_uses_Dipoles = SimUsesDipoles() |
| 360 |
|
SIM_uses_Sticky = SimUsesSticky() |
| 361 |
+ |
SIM_uses_StickyPower = SimUsesStickyPower() |
| 362 |
|
SIM_uses_GayBerne = SimUsesGayBerne() |
| 363 |
|
SIM_uses_EAM = SimUsesEAM() |
| 364 |
|
SIM_uses_Shapes = SimUsesShapes() |
| 380 |
|
|
| 381 |
|
error = 0 |
| 382 |
|
|
| 383 |
< |
if (.not. havePropertyMap) then |
| 383 |
> |
if (.not. haveInteractionMap) then |
| 384 |
|
|
| 385 |
|
myStatus = 0 |
| 386 |
|
|
| 387 |
< |
call createPropertyMap(myStatus) |
| 387 |
> |
call createInteractionMap(myStatus) |
| 388 |
|
|
| 389 |
|
if (myStatus .ne. 0) then |
| 390 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
| 390 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 391 |
|
error = -1 |
| 392 |
|
return |
| 393 |
|
endif |
| 453 |
|
FF_uses_Charges = .false. |
| 454 |
|
FF_uses_Dipoles = .false. |
| 455 |
|
FF_uses_Sticky = .false. |
| 456 |
+ |
FF_uses_StickyPower = .false. |
| 457 |
|
FF_uses_GayBerne = .false. |
| 458 |
|
FF_uses_EAM = .false. |
| 459 |
|
FF_uses_Shapes = .false. |
| 503 |
|
FF_uses_DirectionalAtoms = .true. |
| 504 |
|
endif |
| 505 |
|
|
| 506 |
+ |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
| 507 |
+ |
MatchList) |
| 508 |
+ |
if (nMatches .gt. 0) then |
| 509 |
+ |
FF_uses_StickyPower = .true. |
| 510 |
+ |
FF_uses_DirectionalAtoms = .true. |
| 511 |
+ |
endif |
| 512 |
+ |
|
| 513 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 514 |
|
nMatches, MatchList) |
| 515 |
|
if (nMatches .gt. 0) then |
| 645 |
|
integer :: localError |
| 646 |
|
integer :: propPack_i, propPack_j |
| 647 |
|
integer :: loopStart, loopEnd, loop |
| 648 |
< |
|
| 648 |
> |
integer :: iMap |
| 649 |
|
real(kind=dp) :: listSkin = 1.0 |
| 650 |
|
|
| 651 |
|
!! initialize local variables |
| 743 |
|
|
| 744 |
|
if (update_nlist) then |
| 745 |
|
#ifdef IS_MPI |
| 746 |
+ |
me_i = atid_row(i) |
| 747 |
|
jstart = 1 |
| 748 |
|
jend = nGroupsInCol |
| 749 |
|
#else |
| 750 |
+ |
me_i = atid(i) |
| 751 |
|
jstart = i+1 |
| 752 |
|
jend = nGroups |
| 753 |
|
#endif |
| 766 |
|
endif |
| 767 |
|
|
| 768 |
|
#ifdef IS_MPI |
| 769 |
+ |
me_j = atid_col(j) |
| 770 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 771 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 772 |
|
#else |
| 773 |
+ |
me_j = atid(j) |
| 774 |
|
call get_interatomic_vector(q_group(:,i), & |
| 775 |
|
q_group(:,j), d_grp, rgrpsq) |
| 776 |
|
#endif |
| 777 |
|
|
| 778 |
< |
if (rgrpsq < rlistsq) then |
| 778 |
> |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
| 779 |
|
if (update_nlist) then |
| 780 |
|
nlist = nlist + 1 |
| 781 |
|
|
| 993 |
|
#else |
| 994 |
|
me_i = atid(i) |
| 995 |
|
#endif |
| 996 |
< |
|
| 997 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
| 996 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 997 |
> |
|
| 998 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 999 |
|
|
| 1000 |
|
mu_i = getDipoleMoment(me_i) |
| 1001 |
|
|
| 1059 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1060 |
|
real ( kind = dp ) :: r |
| 1061 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1062 |
+ |
real ( kind = dp ) :: ebalance |
| 1063 |
|
integer :: me_i, me_j |
| 1064 |
|
|
| 1065 |
+ |
integer :: iMap |
| 1066 |
+ |
|
| 1067 |
|
r = sqrt(rijsq) |
| 1068 |
|
vpair = 0.0d0 |
| 1069 |
|
fpair(1:3) = 0.0d0 |
| 1076 |
|
me_j = atid(j) |
| 1077 |
|
#endif |
| 1078 |
|
|
| 1079 |
< |
! write(*,*) i, j, me_i, me_j |
| 1079 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1080 |
|
|
| 1081 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 1082 |
< |
|
| 929 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 930 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
| 931 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 932 |
< |
endif |
| 933 |
< |
|
| 1081 |
> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 1082 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1083 |
|
endif |
| 1084 |
|
|
| 1085 |
< |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
| 1085 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1086 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1087 |
> |
pot, eFrame, f, t, do_pot) |
| 1088 |
|
|
| 1089 |
< |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
| 939 |
< |
PropertyMap(me_j)%is_Electrostatic) then |
| 940 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 941 |
< |
pot, eFrame, f, t, do_pot) |
| 942 |
< |
endif |
| 1089 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1090 |
|
|
| 1091 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1092 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 1093 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 947 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 948 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 949 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 950 |
< |
endif |
| 951 |
< |
endif |
| 1091 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1092 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1093 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1094 |
|
endif |
| 1095 |
+ |
|
| 1096 |
|
endif |
| 1097 |
|
|
| 1098 |
< |
|
| 1099 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1100 |
< |
|
| 958 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 959 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 960 |
< |
pot, A, f, t, do_pot) |
| 961 |
< |
endif |
| 962 |
< |
|
| 1098 |
> |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 1099 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1100 |
> |
pot, A, f, t, do_pot) |
| 1101 |
|
endif |
| 1102 |
|
|
| 1103 |
< |
|
| 1104 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 1105 |
< |
|
| 968 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 969 |
< |
PropertyMap(me_j)%is_GayBerne) then |
| 970 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 971 |
< |
pot, A, f, t, do_pot) |
| 972 |
< |
endif |
| 973 |
< |
|
| 1103 |
> |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 1104 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1105 |
> |
pot, A, f, t, do_pot) |
| 1106 |
|
endif |
| 1107 |
|
|
| 1108 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1109 |
< |
|
| 1110 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 979 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 980 |
< |
do_pot) |
| 981 |
< |
endif |
| 982 |
< |
|
| 1108 |
> |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 1109 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1110 |
> |
pot, A, f, t, do_pot) |
| 1111 |
|
endif |
| 1112 |
+ |
|
| 1113 |
+ |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 1114 |
+ |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1115 |
+ |
! pot, A, f, t, do_pot) |
| 1116 |
+ |
endif |
| 1117 |
|
|
| 1118 |
+ |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1119 |
+ |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1120 |
+ |
do_pot) |
| 1121 |
+ |
endif |
| 1122 |
|
|
| 1123 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
| 1124 |
< |
|
| 1125 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 989 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
| 990 |
< |
PropertyMap(me_j)%is_Shape ) then |
| 991 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 992 |
< |
pot, A, f, t, do_pot) |
| 993 |
< |
endif |
| 994 |
< |
|
| 1123 |
> |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 1124 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1125 |
> |
pot, A, f, t, do_pot) |
| 1126 |
|
endif |
| 1127 |
|
|
| 1128 |
+ |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 1129 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1130 |
+ |
pot, A, f, t, do_pot) |
| 1131 |
+ |
endif |
| 1132 |
+ |
|
| 1133 |
|
end subroutine do_pair |
| 1134 |
|
|
| 1135 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1147 |
|
real ( kind = dp ) :: r, rc |
| 1148 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1149 |
|
|
| 1150 |
< |
logical :: is_EAM_i, is_EAM_j |
| 1015 |
< |
|
| 1016 |
< |
integer :: me_i, me_j |
| 1017 |
< |
|
| 1150 |
> |
integer :: me_i, me_j, iMap |
| 1151 |
|
|
| 1019 |
– |
r = sqrt(rijsq) |
| 1020 |
– |
if (SIM_uses_molecular_cutoffs) then |
| 1021 |
– |
rc = sqrt(rcijsq) |
| 1022 |
– |
else |
| 1023 |
– |
rc = r |
| 1024 |
– |
endif |
| 1025 |
– |
|
| 1026 |
– |
|
| 1152 |
|
#ifdef IS_MPI |
| 1153 |
|
me_i = atid_row(i) |
| 1154 |
|
me_j = atid_col(j) |
| 1157 |
|
me_j = atid(j) |
| 1158 |
|
#endif |
| 1159 |
|
|
| 1160 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1160 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1161 |
|
|
| 1162 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1162 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1163 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1039 |
– |
|
| 1164 |
|
endif |
| 1165 |
< |
|
| 1165 |
> |
|
| 1166 |
|
end subroutine do_prepair |
| 1167 |
|
|
| 1168 |
|
|
| 1358 |
|
logical :: doesit |
| 1359 |
|
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1360 |
|
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1361 |
< |
FF_uses_GayBerne .or. FF_uses_Shapes |
| 1361 |
> |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1362 |
|
end function FF_UsesDirectionalAtoms |
| 1363 |
|
|
| 1364 |
|
function FF_RequiresPrepairCalc() result(doesit) |
