| 45 |
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| 46 |
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!! @author Charles F. Vardeman II |
| 47 |
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!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.23 2005-07-03 20:53:43 chuckv Exp $, $Date: 2005-07-03 20:53:43 $, $Name: not supported by cvs2svn $, $Revision: 1.23 $ |
| 49 |
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| 50 |
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| 51 |
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module doForces |
| 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. |
| 84 |
– |
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 |
| 88 |
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logical, save :: FF_uses_LennardJones |
| 116 |
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logical, save :: SIM_uses_PBC |
| 117 |
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logical, save :: SIM_uses_molecular_cutoffs |
| 118 |
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|
| 119 |
< |
real(kind=dp), save :: rlist, rlistsq |
| 119 |
> |
!!!GO AWAY--------- |
| 120 |
> |
!!!!!real(kind=dp), save :: rlist, rlistsq |
| 121 |
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|
| 122 |
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public :: init_FF |
| 123 |
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public :: do_force_loop |
| 124 |
< |
public :: setRlistDF |
| 124 |
> |
! public :: setRlistDF |
| 125 |
> |
!public :: addInteraction |
| 126 |
> |
!public :: setInteractionHash |
| 127 |
> |
!public :: getInteractionHash |
| 128 |
> |
public :: createInteractionMap |
| 129 |
> |
public :: createRcuts |
| 130 |
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|
| 131 |
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#ifdef PROFILE |
| 132 |
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public :: getforcetime |
| 135 |
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integer :: nLoops |
| 136 |
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#endif |
| 137 |
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|
| 138 |
< |
type :: Properties |
| 139 |
< |
logical :: is_Directional = .false. |
| 140 |
< |
logical :: is_LennardJones = .false. |
| 141 |
< |
logical :: is_Electrostatic = .false. |
| 142 |
< |
logical :: is_Charge = .false. |
| 143 |
< |
logical :: is_Dipole = .false. |
| 144 |
< |
logical :: is_Quadrupole = .false. |
| 145 |
< |
logical :: is_Sticky = .false. |
| 140 |
< |
logical :: is_StickyPower = .false. |
| 141 |
< |
logical :: is_GayBerne = .false. |
| 142 |
< |
logical :: is_EAM = .false. |
| 143 |
< |
logical :: is_Shape = .false. |
| 144 |
< |
logical :: is_FLARB = .false. |
| 145 |
< |
end type Properties |
| 138 |
> |
type, public :: Interaction |
| 139 |
> |
integer :: InteractionHash |
| 140 |
> |
real(kind=dp) :: rList = 0.0_dp |
| 141 |
> |
real(kind=dp) :: rListSq = 0.0_dp |
| 142 |
> |
end type Interaction |
| 143 |
> |
|
| 144 |
> |
type(Interaction), dimension(:,:),allocatable :: InteractionMap |
| 145 |
> |
|
| 146 |
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|
| 147 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 148 |
< |
|
| 147 |
> |
|
| 148 |
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contains |
| 149 |
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|
| 150 |
< |
subroutine setRlistDF( this_rlist ) |
| 151 |
< |
|
| 153 |
< |
real(kind=dp) :: this_rlist |
| 154 |
< |
|
| 155 |
< |
rlist = this_rlist |
| 156 |
< |
rlistsq = rlist * rlist |
| 157 |
< |
|
| 158 |
< |
haveRlist = .true. |
| 159 |
< |
|
| 160 |
< |
end subroutine setRlistDF |
| 161 |
< |
|
| 162 |
< |
subroutine createPropertyMap(status) |
| 150 |
> |
|
| 151 |
> |
subroutine createInteractionMap(status) |
| 152 |
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integer :: nAtypes |
| 153 |
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integer :: status |
| 154 |
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integer :: i |
| 155 |
< |
logical :: thisProperty |
| 156 |
< |
real (kind=DP) :: thisDPproperty |
| 157 |
< |
|
| 158 |
< |
status = 0 |
| 159 |
< |
|
| 155 |
> |
integer :: j |
| 156 |
> |
integer :: ihash |
| 157 |
> |
real(kind=dp) :: myRcut |
| 158 |
> |
! Test Types |
| 159 |
> |
logical :: i_is_LJ |
| 160 |
> |
logical :: i_is_Elect |
| 161 |
> |
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 |
| 168 |
> |
logical :: j_is_Sticky |
| 169 |
> |
logical :: j_is_StickyP |
| 170 |
> |
logical :: j_is_GB |
| 171 |
> |
logical :: j_is_EAM |
| 172 |
> |
logical :: j_is_Shape |
| 173 |
> |
|
| 174 |
> |
|
| 175 |
> |
if (.not. associated(atypes)) then |
| 176 |
> |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
| 177 |
> |
status = -1 |
| 178 |
> |
return |
| 179 |
> |
endif |
| 180 |
> |
|
| 181 |
|
nAtypes = getSize(atypes) |
| 182 |
< |
|
| 182 |
> |
|
| 183 |
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if (nAtypes == 0) then |
| 184 |
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status = -1 |
| 185 |
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return |
| 186 |
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end if |
| 187 |
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|
| 188 |
< |
if (.not. allocated(PropertyMap)) then |
| 189 |
< |
allocate(PropertyMap(nAtypes)) |
| 188 |
> |
if (.not. allocated(InteractionMap)) then |
| 189 |
> |
allocate(InteractionMap(nAtypes,nAtypes)) |
| 190 |
|
endif |
| 191 |
< |
|
| 191 |
> |
|
| 192 |
|
do i = 1, nAtypes |
| 193 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
| 194 |
< |
PropertyMap(i)%is_Directional = thisProperty |
| 193 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 194 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 195 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 196 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 197 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 198 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 199 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 200 |
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|
| 201 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 187 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
| 201 |
> |
do j = i, nAtypes |
| 202 |
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|
| 203 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
| 204 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
| 203 |
> |
iHash = 0 |
| 204 |
> |
myRcut = 0.0_dp |
| 205 |
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|
| 206 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 207 |
< |
PropertyMap(i)%is_Charge = thisProperty |
| 206 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
| 207 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
| 208 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
| 209 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
| 210 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
| 211 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
| 212 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
| 213 |
|
|
| 214 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 215 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
| 214 |
> |
if (i_is_LJ .and. j_is_LJ) then |
| 215 |
> |
iHash = ior(iHash, LJ_PAIR) |
| 216 |
> |
endif |
| 217 |
> |
|
| 218 |
> |
if (i_is_Elect .and. j_is_Elect) then |
| 219 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 220 |
> |
endif |
| 221 |
> |
|
| 222 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
| 223 |
> |
iHash = ior(iHash, STICKY_PAIR) |
| 224 |
> |
endif |
| 225 |
|
|
| 226 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
| 227 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
| 226 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
| 227 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
| 228 |
> |
endif |
| 229 |
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|
| 230 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 231 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
| 232 |
< |
|
| 204 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
| 205 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
| 230 |
> |
if (i_is_EAM .and. j_is_EAM) then |
| 231 |
> |
iHash = ior(iHash, EAM_PAIR) |
| 232 |
> |
endif |
| 233 |
|
|
| 234 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 235 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
| 234 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 235 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
| 236 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
| 237 |
|
|
| 238 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 239 |
< |
PropertyMap(i)%is_EAM = thisProperty |
| 238 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
| 239 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
| 240 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
| 241 |
|
|
| 213 |
– |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 214 |
– |
PropertyMap(i)%is_Shape = thisProperty |
| 242 |
|
|
| 243 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 244 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
| 243 |
> |
InteractionMap(i,j)%InteractionHash = iHash |
| 244 |
> |
InteractionMap(j,i)%InteractionHash = iHash |
| 245 |
> |
|
| 246 |
> |
end do |
| 247 |
> |
|
| 248 |
|
end do |
| 249 |
+ |
end subroutine createInteractionMap |
| 250 |
|
|
| 251 |
< |
havePropertyMap = .true. |
| 251 |
> |
! 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. |
| 252 |
> |
subroutine createRcuts(defaultRList) |
| 253 |
> |
real(kind=dp), intent(in), optional :: defaultRList |
| 254 |
> |
integer :: iMap |
| 255 |
> |
integer :: map_i,map_j |
| 256 |
> |
real(kind=dp) :: thisRCut = 0.0_dp |
| 257 |
> |
real(kind=dp) :: actualCutoff = 0.0_dp |
| 258 |
> |
integer :: nAtypes |
| 259 |
|
|
| 260 |
< |
end subroutine createPropertyMap |
| 260 |
> |
if(.not. allocated(InteractionMap)) return |
| 261 |
> |
|
| 262 |
> |
nAtypes = getSize(atypes) |
| 263 |
> |
! If we pass a default rcut, set all atypes to that cutoff distance |
| 264 |
> |
if(present(defaultRList)) then |
| 265 |
> |
InteractionMap(:,:)%rList = defaultRList |
| 266 |
> |
InteractionMap(:,:)%rListSq = defaultRList*defaultRList |
| 267 |
> |
haveRlist = .true. |
| 268 |
> |
return |
| 269 |
> |
end if |
| 270 |
> |
|
| 271 |
> |
do map_i = 1,nAtypes |
| 272 |
> |
do map_j = map_i,nAtypes |
| 273 |
> |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
| 274 |
> |
|
| 275 |
> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 276 |
> |
! thisRCut = getLJCutOff(map_i,map_j) |
| 277 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 278 |
> |
endif |
| 279 |
> |
|
| 280 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 281 |
> |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
| 282 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 283 |
> |
endif |
| 284 |
> |
|
| 285 |
> |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 286 |
> |
! thisRCut = getStickyCutOff(map_i,map_j) |
| 287 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 288 |
> |
endif |
| 289 |
> |
|
| 290 |
> |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 291 |
> |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
| 292 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 293 |
> |
endif |
| 294 |
> |
|
| 295 |
> |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 296 |
> |
! thisRCut = getGayberneCutOff(map_i,map_j) |
| 297 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 298 |
> |
endif |
| 299 |
> |
|
| 300 |
> |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 301 |
> |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
| 302 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 303 |
> |
endif |
| 304 |
> |
|
| 305 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 306 |
> |
! thisRCut = getEAMCutOff(map_i,map_j) |
| 307 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 308 |
> |
endif |
| 309 |
> |
|
| 310 |
> |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 311 |
> |
! thisRCut = getShapeCutOff(map_i,map_j) |
| 312 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 313 |
> |
endif |
| 314 |
> |
|
| 315 |
> |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 316 |
> |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
| 317 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 318 |
> |
endif |
| 319 |
> |
InteractionMap(map_i, map_j)%rList = actualCutoff |
| 320 |
> |
InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff |
| 321 |
> |
end do |
| 322 |
> |
end do |
| 323 |
> |
haveRlist = .true. |
| 324 |
> |
end subroutine createRcuts |
| 325 |
> |
|
| 326 |
> |
|
| 327 |
> |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
| 328 |
> |
!!$ subroutine setRlistDF( this_rlist ) |
| 329 |
> |
!!$ |
| 330 |
> |
!!$ real(kind=dp) :: this_rlist |
| 331 |
> |
!!$ |
| 332 |
> |
!!$ rlist = this_rlist |
| 333 |
> |
!!$ rlistsq = rlist * rlist |
| 334 |
> |
!!$ |
| 335 |
> |
!!$ haveRlist = .true. |
| 336 |
> |
!!$ |
| 337 |
> |
!!$ end subroutine setRlistDF |
| 338 |
> |
|
| 339 |
|
|
| 340 |
|
subroutine setSimVariables() |
| 341 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 366 |
|
|
| 367 |
|
error = 0 |
| 368 |
|
|
| 369 |
< |
if (.not. havePropertyMap) then |
| 369 |
> |
if (.not. haveInteractionMap) then |
| 370 |
|
|
| 371 |
|
myStatus = 0 |
| 372 |
|
|
| 373 |
< |
call createPropertyMap(myStatus) |
| 373 |
> |
call createInteractionMap(myStatus) |
| 374 |
|
|
| 375 |
|
if (myStatus .ne. 0) then |
| 376 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
| 376 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 377 |
|
error = -1 |
| 378 |
|
return |
| 379 |
|
endif |
| 631 |
|
integer :: localError |
| 632 |
|
integer :: propPack_i, propPack_j |
| 633 |
|
integer :: loopStart, loopEnd, loop |
| 634 |
< |
|
| 634 |
> |
integer :: iMap |
| 635 |
|
real(kind=dp) :: listSkin = 1.0 |
| 636 |
|
|
| 637 |
|
!! initialize local variables |
| 757 |
|
q_group(:,j), d_grp, rgrpsq) |
| 758 |
|
#endif |
| 759 |
|
|
| 760 |
< |
if (rgrpsq < rlistsq) then |
| 760 |
> |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
| 761 |
|
if (update_nlist) then |
| 762 |
|
nlist = nlist + 1 |
| 763 |
|
|
| 975 |
|
#else |
| 976 |
|
me_i = atid(i) |
| 977 |
|
#endif |
| 978 |
< |
|
| 979 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
| 978 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 979 |
> |
|
| 980 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 981 |
|
|
| 982 |
|
mu_i = getDipoleMoment(me_i) |
| 983 |
|
|
| 1068 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1069 |
|
pot, eFrame, f, t, do_pot) |
| 1070 |
|
|
| 1071 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1072 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 1073 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 1074 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1075 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 959 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 960 |
< |
endif |
| 961 |
< |
endif |
| 1071 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1072 |
> |
|
| 1073 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1074 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1075 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1076 |
|
endif |
| 1077 |
+ |
|
| 1078 |
|
endif |
| 1079 |
|
|
| 1080 |
|
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 1093 |
|
endif |
| 1094 |
|
|
| 1095 |
|
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 1096 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1097 |
< |
pot, A, f, t, do_pot) |
| 1096 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1097 |
> |
! pot, A, f, t, do_pot) |
| 1098 |
|
endif |
| 1099 |
|
|
| 1100 |
|
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
