| 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 1.21 2005-06-27 22:21:37 chuckv Exp $, $Date: 2005-06-27 22:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $ |
| 49 |
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| 50 |
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| 51 |
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module doForces |
| 73 |
|
|
| 74 |
|
#define __FORTRAN90 |
| 75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
| 77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 78 |
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|
| 79 |
+ |
|
| 80 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 81 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 82 |
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|
| 81 |
– |
logical, save :: haveRlist = .false. |
| 83 |
|
logical, save :: haveNeighborList = .false. |
| 84 |
|
logical, save :: haveSIMvariables = .false. |
| 84 |
– |
logical, save :: havePropertyMap = .false. |
| 85 |
|
logical, save :: haveSaneForceField = .false. |
| 86 |
+ |
logical, save :: haveInteractionHash = .false. |
| 87 |
+ |
logical, save :: haveGtypeCutoffMap = .false. |
| 88 |
+ |
logical, save :: haveRlist = .false. |
| 89 |
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|
| 90 |
|
logical, save :: FF_uses_DirectionalAtoms |
| 88 |
– |
logical, save :: FF_uses_LennardJones |
| 89 |
– |
logical, save :: FF_uses_Electrostatics |
| 90 |
– |
logical, save :: FF_uses_Charges |
| 91 |
|
logical, save :: FF_uses_Dipoles |
| 92 |
– |
logical, save :: FF_uses_Quadrupoles |
| 93 |
– |
logical, save :: FF_uses_Sticky |
| 94 |
– |
logical, save :: FF_uses_StickyPower |
| 92 |
|
logical, save :: FF_uses_GayBerne |
| 93 |
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logical, save :: FF_uses_EAM |
| 97 |
– |
logical, save :: FF_uses_Shapes |
| 98 |
– |
logical, save :: FF_uses_FLARB |
| 94 |
|
logical, save :: FF_uses_RF |
| 95 |
|
|
| 96 |
|
logical, save :: SIM_uses_DirectionalAtoms |
| 102 |
– |
logical, save :: SIM_uses_LennardJones |
| 103 |
– |
logical, save :: SIM_uses_Electrostatics |
| 104 |
– |
logical, save :: SIM_uses_Charges |
| 105 |
– |
logical, save :: SIM_uses_Dipoles |
| 106 |
– |
logical, save :: SIM_uses_Quadrupoles |
| 107 |
– |
logical, save :: SIM_uses_Sticky |
| 108 |
– |
logical, save :: SIM_uses_StickyPower |
| 109 |
– |
logical, save :: SIM_uses_GayBerne |
| 97 |
|
logical, save :: SIM_uses_EAM |
| 111 |
– |
logical, save :: SIM_uses_Shapes |
| 112 |
– |
logical, save :: SIM_uses_FLARB |
| 98 |
|
logical, save :: SIM_uses_RF |
| 99 |
|
logical, save :: SIM_requires_postpair_calc |
| 100 |
|
logical, save :: SIM_requires_prepair_calc |
| 101 |
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logical, save :: SIM_uses_PBC |
| 117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
| 102 |
|
|
| 103 |
< |
!!!GO AWAY--------- |
| 120 |
< |
!!!!!real(kind=dp), save :: rlist, rlistsq |
| 103 |
> |
integer, save :: corrMethod |
| 104 |
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|
| 105 |
|
public :: init_FF |
| 106 |
+ |
public :: setDefaultCutoffs |
| 107 |
|
public :: do_force_loop |
| 108 |
< |
! public :: setRlistDF |
| 108 |
> |
public :: createInteractionHash |
| 109 |
> |
public :: createGtypeCutoffMap |
| 110 |
> |
public :: getStickyCut |
| 111 |
> |
public :: getStickyPowerCut |
| 112 |
> |
public :: getGayBerneCut |
| 113 |
> |
public :: getEAMCut |
| 114 |
> |
public :: getShapeCut |
| 115 |
|
|
| 116 |
|
#ifdef PROFILE |
| 117 |
|
public :: getforcetime |
| 119 |
|
real :: forceTimeInitial, forceTimeFinal |
| 120 |
|
integer :: nLoops |
| 121 |
|
#endif |
| 132 |
– |
|
| 133 |
– |
type :: Properties |
| 134 |
– |
logical :: is_Directional = .false. |
| 135 |
– |
logical :: is_LennardJones = .false. |
| 136 |
– |
logical :: is_Electrostatic = .false. |
| 137 |
– |
logical :: is_Charge = .false. |
| 138 |
– |
logical :: is_Dipole = .false. |
| 139 |
– |
logical :: is_Quadrupole = .false. |
| 140 |
– |
logical :: is_Sticky = .false. |
| 141 |
– |
logical :: is_StickyPower = .false. |
| 142 |
– |
logical :: is_GayBerne = .false. |
| 143 |
– |
logical :: is_EAM = .false. |
| 144 |
– |
logical :: is_Shape = .false. |
| 145 |
– |
logical :: is_FLARB = .false. |
| 146 |
– |
end type Properties |
| 147 |
– |
|
| 148 |
– |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 149 |
– |
|
| 150 |
– |
|
| 122 |
|
|
| 123 |
< |
type, public :: Interaction |
| 124 |
< |
integer :: InteractionHash |
| 125 |
< |
real(kind=dp) :: rCut |
| 126 |
< |
end type Interaction |
| 127 |
< |
|
| 128 |
< |
type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
| 129 |
< |
|
| 130 |
< |
!public :: addInteraction |
| 131 |
< |
!public :: setInteractionHash |
| 132 |
< |
!public :: getInteractionHash |
| 133 |
< |
public :: createInteractionMap |
| 123 |
> |
!! Variables for cutoff mapping and interaction mapping |
| 124 |
> |
! Bit hash to determine pair-pair interactions. |
| 125 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
| 126 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
| 127 |
> |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
| 128 |
> |
integer, dimension(:), allocatable :: groupToGtype |
| 129 |
> |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
| 130 |
> |
type ::gtypeCutoffs |
| 131 |
> |
real(kind=dp) :: rcut |
| 132 |
> |
real(kind=dp) :: rcutsq |
| 133 |
> |
real(kind=dp) :: rlistsq |
| 134 |
> |
end type gtypeCutoffs |
| 135 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
| 136 |
|
|
| 137 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 138 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
| 139 |
+ |
|
| 140 |
|
contains |
| 141 |
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|
| 142 |
< |
|
| 167 |
< |
subroutine createInteractionMap(status) |
| 142 |
> |
subroutine createInteractionHash(status) |
| 143 |
|
integer :: nAtypes |
| 144 |
< |
integer :: status |
| 144 |
> |
integer, intent(out) :: status |
| 145 |
|
integer :: i |
| 146 |
|
integer :: j |
| 147 |
< |
integer :: ihash |
| 148 |
< |
real(kind=dp) :: myRcut |
| 174 |
< |
! Test Types |
| 147 |
> |
integer :: iHash |
| 148 |
> |
!! Test Types |
| 149 |
|
logical :: i_is_LJ |
| 150 |
|
logical :: i_is_Elect |
| 151 |
|
logical :: i_is_Sticky |
| 160 |
|
logical :: j_is_GB |
| 161 |
|
logical :: j_is_EAM |
| 162 |
|
logical :: j_is_Shape |
| 163 |
< |
|
| 164 |
< |
|
| 163 |
> |
real(kind=dp) :: myRcut |
| 164 |
> |
|
| 165 |
> |
status = 0 |
| 166 |
> |
|
| 167 |
|
if (.not. associated(atypes)) then |
| 168 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
| 168 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
| 169 |
|
status = -1 |
| 170 |
|
return |
| 171 |
|
endif |
| 177 |
|
return |
| 178 |
|
end if |
| 179 |
|
|
| 180 |
< |
if (.not. allocated(InteractionMap)) then |
| 181 |
< |
allocate(InteractionMap(nAtypes,nAtypes)) |
| 180 |
> |
if (.not. allocated(InteractionHash)) then |
| 181 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
| 182 |
|
endif |
| 183 |
+ |
|
| 184 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
| 185 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
| 186 |
+ |
endif |
| 187 |
|
|
| 188 |
|
do i = 1, nAtypes |
| 189 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 208 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
| 209 |
|
|
| 210 |
|
if (i_is_LJ .and. j_is_LJ) then |
| 211 |
< |
iHash = ior(iHash, LJ_PAIR) |
| 212 |
< |
|
| 211 |
> |
iHash = ior(iHash, LJ_PAIR) |
| 212 |
> |
endif |
| 213 |
> |
|
| 214 |
> |
if (i_is_Elect .and. j_is_Elect) then |
| 215 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 216 |
> |
endif |
| 217 |
> |
|
| 218 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
| 219 |
> |
iHash = ior(iHash, STICKY_PAIR) |
| 220 |
> |
endif |
| 221 |
|
|
| 222 |
+ |
if (i_is_StickyP .and. j_is_StickyP) then |
| 223 |
+ |
iHash = ior(iHash, STICKYPOWER_PAIR) |
| 224 |
+ |
endif |
| 225 |
|
|
| 226 |
+ |
if (i_is_EAM .and. j_is_EAM) then |
| 227 |
+ |
iHash = ior(iHash, EAM_PAIR) |
| 228 |
|
endif |
| 229 |
|
|
| 237 |
– |
|
| 238 |
– |
|
| 239 |
– |
if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 240 |
– |
if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR) |
| 241 |
– |
if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR) |
| 242 |
– |
|
| 243 |
– |
if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
| 244 |
– |
|
| 230 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 231 |
|
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
| 232 |
|
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
| 236 |
|
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
| 237 |
|
|
| 238 |
|
|
| 239 |
< |
InteractionMap(i,j)%InteractionHash = iHash |
| 240 |
< |
InteractionMap(j,i)%InteractionHash = iHash |
| 239 |
> |
InteractionHash(i,j) = iHash |
| 240 |
> |
InteractionHash(j,i) = iHash |
| 241 |
|
|
| 242 |
|
end do |
| 243 |
|
|
| 244 |
|
end do |
| 260 |
– |
end subroutine createInteractionMap |
| 245 |
|
|
| 246 |
+ |
haveInteractionHash = .true. |
| 247 |
+ |
end subroutine createInteractionHash |
| 248 |
|
|
| 249 |
+ |
subroutine createGtypeCutoffMap(stat) |
| 250 |
|
|
| 251 |
< |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
| 252 |
< |
!!$ subroutine setRlistDF( this_rlist ) |
| 253 |
< |
!!$ |
| 254 |
< |
!!$ real(kind=dp) :: this_rlist |
| 255 |
< |
!!$ |
| 256 |
< |
!!$ rlist = this_rlist |
| 257 |
< |
!!$ rlistsq = rlist * rlist |
| 258 |
< |
!!$ |
| 259 |
< |
!!$ haveRlist = .true. |
| 273 |
< |
!!$ |
| 274 |
< |
!!$ end subroutine setRlistDF |
| 251 |
> |
integer, intent(out), optional :: stat |
| 252 |
> |
logical :: i_is_LJ |
| 253 |
> |
logical :: i_is_Elect |
| 254 |
> |
logical :: i_is_Sticky |
| 255 |
> |
logical :: i_is_StickyP |
| 256 |
> |
logical :: i_is_GB |
| 257 |
> |
logical :: i_is_EAM |
| 258 |
> |
logical :: i_is_Shape |
| 259 |
> |
logical :: GtypeFound |
| 260 |
|
|
| 261 |
< |
subroutine createPropertyMap(status) |
| 262 |
< |
integer :: nAtypes |
| 263 |
< |
integer :: status |
| 264 |
< |
integer :: i |
| 280 |
< |
logical :: thisProperty |
| 281 |
< |
real (kind=DP) :: thisDPproperty |
| 261 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 262 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
| 263 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
| 264 |
> |
real(kind=dp) :: biggestAtypeCutoff |
| 265 |
|
|
| 266 |
< |
status = 0 |
| 266 |
> |
stat = 0 |
| 267 |
> |
if (.not. haveInteractionHash) then |
| 268 |
> |
call createInteractionHash(myStatus) |
| 269 |
> |
if (myStatus .ne. 0) then |
| 270 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 271 |
> |
stat = -1 |
| 272 |
> |
return |
| 273 |
> |
endif |
| 274 |
> |
endif |
| 275 |
|
|
| 276 |
|
nAtypes = getSize(atypes) |
| 277 |
< |
|
| 278 |
< |
if (nAtypes == 0) then |
| 279 |
< |
status = -1 |
| 280 |
< |
return |
| 281 |
< |
end if |
| 282 |
< |
|
| 283 |
< |
if (.not. allocated(PropertyMap)) then |
| 284 |
< |
allocate(PropertyMap(nAtypes)) |
| 277 |
> |
|
| 278 |
> |
do i = 1, nAtypes |
| 279 |
> |
if (SimHasAtype(i)) then |
| 280 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 281 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 282 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 283 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 284 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 285 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 286 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 287 |
> |
|
| 288 |
> |
atypeMaxCutoff(i) = 0.0_dp |
| 289 |
> |
if (i_is_LJ) then |
| 290 |
> |
thisRcut = getSigma(i) * 2.5_dp |
| 291 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 292 |
> |
endif |
| 293 |
> |
if (i_is_Elect) then |
| 294 |
> |
thisRcut = defaultRcut |
| 295 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 296 |
> |
endif |
| 297 |
> |
if (i_is_Sticky) then |
| 298 |
> |
thisRcut = getStickyCut(i) |
| 299 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 300 |
> |
endif |
| 301 |
> |
if (i_is_StickyP) then |
| 302 |
> |
thisRcut = getStickyPowerCut(i) |
| 303 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 304 |
> |
endif |
| 305 |
> |
if (i_is_GB) then |
| 306 |
> |
thisRcut = getGayBerneCut(i) |
| 307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 308 |
> |
endif |
| 309 |
> |
if (i_is_EAM) then |
| 310 |
> |
thisRcut = getEAMCut(i) |
| 311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 312 |
> |
endif |
| 313 |
> |
if (i_is_Shape) then |
| 314 |
> |
thisRcut = getShapeCut(i) |
| 315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 316 |
> |
endif |
| 317 |
> |
|
| 318 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 319 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 320 |
> |
endif |
| 321 |
> |
endif |
| 322 |
> |
enddo |
| 323 |
> |
|
| 324 |
> |
nGroupTypes = 0 |
| 325 |
> |
|
| 326 |
> |
istart = 1 |
| 327 |
> |
#ifdef IS_MPI |
| 328 |
> |
iend = nGroupsInRow |
| 329 |
> |
#else |
| 330 |
> |
iend = nGroups |
| 331 |
> |
#endif |
| 332 |
> |
|
| 333 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 334 |
> |
if(.not.allocated(groupToGtype)) then |
| 335 |
> |
allocate(groupToGtype(iend)) |
| 336 |
> |
allocate(groupMaxCutoff(iend)) |
| 337 |
> |
allocate(gtypeMaxCutoff(iend)) |
| 338 |
|
endif |
| 339 |
+ |
!! first we do a single loop over the cutoff groups to find the |
| 340 |
+ |
!! largest cutoff for any atypes present in this group. We also |
| 341 |
+ |
!! create gtypes at this point. |
| 342 |
+ |
|
| 343 |
+ |
tol = 1.0d-6 |
| 344 |
+ |
|
| 345 |
+ |
do i = istart, iend |
| 346 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 347 |
+ |
groupMaxCutoff(i) = 0.0_dp |
| 348 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 349 |
+ |
atom1 = groupListRow(ia) |
| 350 |
+ |
#ifdef IS_MPI |
| 351 |
+ |
me_i = atid_row(atom1) |
| 352 |
+ |
#else |
| 353 |
+ |
me_i = atid(atom1) |
| 354 |
+ |
#endif |
| 355 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 356 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 357 |
+ |
endif |
| 358 |
+ |
enddo |
| 359 |
|
|
| 360 |
< |
do i = 1, nAtypes |
| 361 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
| 362 |
< |
PropertyMap(i)%is_Directional = thisProperty |
| 360 |
> |
if (nGroupTypes.eq.0) then |
| 361 |
> |
nGroupTypes = nGroupTypes + 1 |
| 362 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 363 |
> |
groupToGtype(i) = nGroupTypes |
| 364 |
> |
else |
| 365 |
> |
GtypeFound = .false. |
| 366 |
> |
do g = 1, nGroupTypes |
| 367 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 368 |
> |
groupToGtype(i) = g |
| 369 |
> |
GtypeFound = .true. |
| 370 |
> |
endif |
| 371 |
> |
enddo |
| 372 |
> |
if (.not.GtypeFound) then |
| 373 |
> |
nGroupTypes = nGroupTypes + 1 |
| 374 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 375 |
> |
groupToGtype(i) = nGroupTypes |
| 376 |
> |
endif |
| 377 |
> |
endif |
| 378 |
> |
enddo |
| 379 |
|
|
| 380 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 381 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
| 382 |
< |
|
| 383 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
| 384 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
| 385 |
< |
|
| 386 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 307 |
< |
PropertyMap(i)%is_Charge = thisProperty |
| 308 |
< |
|
| 309 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 310 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
| 311 |
< |
|
| 312 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
| 313 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
| 314 |
< |
|
| 315 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 316 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
| 380 |
> |
!! allocate the gtypeCutoffMap here. |
| 381 |
> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 382 |
> |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 383 |
> |
!! map between groups of two types |
| 384 |
> |
|
| 385 |
> |
do i = 1, nGroupTypes |
| 386 |
> |
do j = 1, nGroupTypes |
| 387 |
|
|
| 388 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
| 389 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
| 388 |
> |
select case(cutoffPolicy) |
| 389 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
| 390 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
| 391 |
> |
case(MIX_CUTOFF_POLICY) |
| 392 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 393 |
> |
case(MAX_CUTOFF_POLICY) |
| 394 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 395 |
> |
case default |
| 396 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 397 |
> |
return |
| 398 |
> |
end select |
| 399 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 400 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 401 |
> |
skin = defaultRlist - defaultRcut |
| 402 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 403 |
|
|
| 404 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 405 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
| 404 |
> |
enddo |
| 405 |
> |
enddo |
| 406 |
> |
|
| 407 |
> |
haveGtypeCutoffMap = .true. |
| 408 |
> |
|
| 409 |
> |
end subroutine createGtypeCutoffMap |
| 410 |
> |
|
| 411 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 412 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 413 |
> |
integer, intent(in) :: cutPolicy |
| 414 |
> |
|
| 415 |
> |
defaultRcut = defRcut |
| 416 |
> |
defaultRsw = defRsw |
| 417 |
> |
defaultRlist = defRlist |
| 418 |
> |
cutoffPolicy = cutPolicy |
| 419 |
> |
end subroutine setDefaultCutoffs |
| 420 |
> |
|
| 421 |
> |
subroutine setCutoffPolicy(cutPolicy) |
| 422 |
|
|
| 423 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 424 |
< |
PropertyMap(i)%is_EAM = thisProperty |
| 423 |
> |
integer, intent(in) :: cutPolicy |
| 424 |
> |
cutoffPolicy = cutPolicy |
| 425 |
> |
call createGtypeCutoffMap() |
| 426 |
|
|
| 427 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 428 |
< |
PropertyMap(i)%is_Shape = thisProperty |
| 429 |
< |
|
| 330 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 331 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
| 332 |
< |
end do |
| 333 |
< |
|
| 334 |
< |
havePropertyMap = .true. |
| 335 |
< |
|
| 336 |
< |
end subroutine createPropertyMap |
| 337 |
< |
|
| 427 |
> |
end subroutine setCutoffPolicy |
| 428 |
> |
|
| 429 |
> |
|
| 430 |
|
subroutine setSimVariables() |
| 431 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 340 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
| 341 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
| 342 |
– |
SIM_uses_Charges = SimUsesCharges() |
| 343 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
| 344 |
– |
SIM_uses_Sticky = SimUsesSticky() |
| 345 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
| 346 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
| 432 |
|
SIM_uses_EAM = SimUsesEAM() |
| 348 |
– |
SIM_uses_Shapes = SimUsesShapes() |
| 349 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
| 433 |
|
SIM_uses_RF = SimUsesRF() |
| 434 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 435 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 447 |
|
|
| 448 |
|
error = 0 |
| 449 |
|
|
| 450 |
< |
if (.not. havePropertyMap) then |
| 450 |
> |
if (.not. haveInteractionHash) then |
| 451 |
> |
myStatus = 0 |
| 452 |
> |
call createInteractionHash(myStatus) |
| 453 |
> |
if (myStatus .ne. 0) then |
| 454 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 455 |
> |
error = -1 |
| 456 |
> |
return |
| 457 |
> |
endif |
| 458 |
> |
endif |
| 459 |
|
|
| 460 |
< |
myStatus = 0 |
| 461 |
< |
|
| 462 |
< |
call createPropertyMap(myStatus) |
| 372 |
< |
|
| 460 |
> |
if (.not. haveGtypeCutoffMap) then |
| 461 |
> |
myStatus = 0 |
| 462 |
> |
call createGtypeCutoffMap(myStatus) |
| 463 |
|
if (myStatus .ne. 0) then |
| 464 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
| 464 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
| 465 |
|
error = -1 |
| 466 |
|
return |
| 467 |
|
endif |
| 471 |
|
call setSimVariables() |
| 472 |
|
endif |
| 473 |
|
|
| 474 |
< |
if (.not. haveRlist) then |
| 475 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 476 |
< |
error = -1 |
| 477 |
< |
return |
| 478 |
< |
endif |
| 474 |
> |
! if (.not. haveRlist) then |
| 475 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 476 |
> |
! error = -1 |
| 477 |
> |
! return |
| 478 |
> |
! endif |
| 479 |
|
|
| 480 |
|
if (.not. haveNeighborList) then |
| 481 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 500 |
|
end subroutine doReadyCheck |
| 501 |
|
|
| 502 |
|
|
| 503 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 503 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
| 504 |
|
|
| 505 |
< |
logical, intent(in) :: use_RF_c |
| 506 |
< |
|
| 505 |
> |
logical, intent(in) :: use_RF |
| 506 |
> |
logical, intent(in) :: use_UW |
| 507 |
> |
logical, intent(in) :: use_DW |
| 508 |
|
integer, intent(out) :: thisStat |
| 509 |
|
integer :: my_status, nMatches |
| 510 |
+ |
integer :: corrMethod |
| 511 |
|
integer, pointer :: MatchList(:) => null() |
| 512 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
| 513 |
|
|
| 515 |
|
thisStat = 0 |
| 516 |
|
|
| 517 |
|
!! Fortran's version of a cast: |
| 518 |
< |
FF_uses_RF = use_RF_c |
| 518 |
> |
FF_uses_RF = use_RF |
| 519 |
|
|
| 520 |
+ |
!! set the electrostatic correction method |
| 521 |
+ |
if (use_UW) then |
| 522 |
+ |
corrMethod = 1 |
| 523 |
+ |
elseif (use_DW) then |
| 524 |
+ |
corrMethod = 2 |
| 525 |
+ |
else |
| 526 |
+ |
corrMethod = 0 |
| 527 |
+ |
endif |
| 528 |
+ |
|
| 529 |
|
!! init_FF is called *after* all of the atom types have been |
| 530 |
|
!! defined in atype_module using the new_atype subroutine. |
| 531 |
|
!! |
| 533 |
|
!! interactions are used by the force field. |
| 534 |
|
|
| 535 |
|
FF_uses_DirectionalAtoms = .false. |
| 435 |
– |
FF_uses_LennardJones = .false. |
| 436 |
– |
FF_uses_Electrostatics = .false. |
| 437 |
– |
FF_uses_Charges = .false. |
| 536 |
|
FF_uses_Dipoles = .false. |
| 439 |
– |
FF_uses_Sticky = .false. |
| 440 |
– |
FF_uses_StickyPower = .false. |
| 537 |
|
FF_uses_GayBerne = .false. |
| 538 |
|
FF_uses_EAM = .false. |
| 443 |
– |
FF_uses_Shapes = .false. |
| 444 |
– |
FF_uses_FLARB = .false. |
| 539 |
|
|
| 540 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 541 |
|
nMatches, MatchList) |
| 542 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 449 |
– |
|
| 450 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 451 |
– |
nMatches, MatchList) |
| 452 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
| 543 |
|
|
| 454 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
| 455 |
– |
nMatches, MatchList) |
| 456 |
– |
if (nMatches .gt. 0) then |
| 457 |
– |
FF_uses_Electrostatics = .true. |
| 458 |
– |
endif |
| 459 |
– |
|
| 460 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 461 |
– |
nMatches, MatchList) |
| 462 |
– |
if (nMatches .gt. 0) then |
| 463 |
– |
FF_uses_Charges = .true. |
| 464 |
– |
FF_uses_Electrostatics = .true. |
| 465 |
– |
endif |
| 466 |
– |
|
| 544 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 545 |
|
nMatches, MatchList) |
| 546 |
< |
if (nMatches .gt. 0) then |
| 470 |
< |
FF_uses_Dipoles = .true. |
| 471 |
< |
FF_uses_Electrostatics = .true. |
| 472 |
< |
FF_uses_DirectionalAtoms = .true. |
| 473 |
< |
endif |
| 474 |
< |
|
| 475 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
| 476 |
< |
nMatches, MatchList) |
| 477 |
< |
if (nMatches .gt. 0) then |
| 478 |
< |
FF_uses_Quadrupoles = .true. |
| 479 |
< |
FF_uses_Electrostatics = .true. |
| 480 |
< |
FF_uses_DirectionalAtoms = .true. |
| 481 |
< |
endif |
| 482 |
< |
|
| 483 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 484 |
< |
MatchList) |
| 485 |
< |
if (nMatches .gt. 0) then |
| 486 |
< |
FF_uses_Sticky = .true. |
| 487 |
< |
FF_uses_DirectionalAtoms = .true. |
| 488 |
< |
endif |
| 489 |
< |
|
| 490 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
| 491 |
< |
MatchList) |
| 492 |
< |
if (nMatches .gt. 0) then |
| 493 |
< |
FF_uses_StickyPower = .true. |
| 494 |
< |
FF_uses_DirectionalAtoms = .true. |
| 495 |
< |
endif |
| 546 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
| 547 |
|
|
| 548 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 549 |
|
nMatches, MatchList) |
| 550 |
< |
if (nMatches .gt. 0) then |
| 500 |
< |
FF_uses_GayBerne = .true. |
| 501 |
< |
FF_uses_DirectionalAtoms = .true. |
| 502 |
< |
endif |
| 550 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
| 551 |
|
|
| 552 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 553 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 554 |
|
|
| 507 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 508 |
– |
nMatches, MatchList) |
| 509 |
– |
if (nMatches .gt. 0) then |
| 510 |
– |
FF_uses_Shapes = .true. |
| 511 |
– |
FF_uses_DirectionalAtoms = .true. |
| 512 |
– |
endif |
| 555 |
|
|
| 514 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 515 |
– |
nMatches, MatchList) |
| 516 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 517 |
– |
|
| 518 |
– |
!! Assume sanity (for the sake of argument) |
| 556 |
|
haveSaneForceField = .true. |
| 557 |
|
|
| 558 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 559 |
|
|
| 560 |
< |
if (FF_uses_dipoles) then |
| 560 |
> |
if (FF_uses_Dipoles) then |
| 561 |
|
if (FF_uses_RF) then |
| 562 |
|
dielect = getDielect() |
| 563 |
|
call initialize_rf(dielect) |
| 571 |
|
endif |
| 572 |
|
endif |
| 573 |
|
|
| 537 |
– |
!sticky module does not contain check_sticky_FF anymore |
| 538 |
– |
!if (FF_uses_sticky) then |
| 539 |
– |
! call check_sticky_FF(my_status) |
| 540 |
– |
! if (my_status /= 0) then |
| 541 |
– |
! thisStat = -1 |
| 542 |
– |
! haveSaneForceField = .false. |
| 543 |
– |
! return |
| 544 |
– |
! end if |
| 545 |
– |
!endif |
| 546 |
– |
|
| 574 |
|
if (FF_uses_EAM) then |
| 575 |
|
call init_EAM_FF(my_status) |
| 576 |
|
if (my_status /= 0) then |
| 590 |
|
endif |
| 591 |
|
endif |
| 592 |
|
|
| 566 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 567 |
– |
endif |
| 568 |
– |
|
| 593 |
|
if (.not. haveNeighborList) then |
| 594 |
|
!! Create neighbor lists |
| 595 |
|
call expandNeighborList(nLocal, my_status) |
| 653 |
|
integer :: localError |
| 654 |
|
integer :: propPack_i, propPack_j |
| 655 |
|
integer :: loopStart, loopEnd, loop |
| 656 |
< |
|
| 656 |
> |
integer :: iHash |
| 657 |
|
real(kind=dp) :: listSkin = 1.0 |
| 658 |
|
|
| 659 |
|
!! initialize local variables |
| 772 |
|
endif |
| 773 |
|
|
| 774 |
|
#ifdef IS_MPI |
| 775 |
+ |
me_j = atid_col(j) |
| 776 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 777 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 778 |
|
#else |
| 779 |
+ |
me_j = atid(j) |
| 780 |
|
call get_interatomic_vector(q_group(:,i), & |
| 781 |
|
q_group(:,j), d_grp, rgrpsq) |
| 782 |
|
#endif |
| 783 |
|
|
| 784 |
< |
if (rgrpsq < rlistsq) then |
| 784 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 785 |
|
if (update_nlist) then |
| 786 |
|
nlist = nlist + 1 |
| 787 |
|
|
| 999 |
|
#else |
| 1000 |
|
me_i = atid(i) |
| 1001 |
|
#endif |
| 1002 |
< |
|
| 1003 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
| 1002 |
> |
iHash = InteractionHash(me_i,me_j) |
| 1003 |
> |
|
| 1004 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1005 |
|
|
| 1006 |
|
mu_i = getDipoleMoment(me_i) |
| 1007 |
|
|
| 1068 |
|
real ( kind = dp ) :: ebalance |
| 1069 |
|
integer :: me_i, me_j |
| 1070 |
|
|
| 1071 |
< |
integer :: iMap |
| 1071 |
> |
integer :: iHash |
| 1072 |
|
|
| 1073 |
|
r = sqrt(rijsq) |
| 1074 |
|
vpair = 0.0d0 |
| 1082 |
|
me_j = atid(j) |
| 1083 |
|
#endif |
| 1084 |
|
|
| 1085 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1085 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1086 |
|
|
| 1087 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 1087 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1088 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1089 |
|
endif |
| 1090 |
|
|
| 1091 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1091 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1092 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1093 |
< |
pot, eFrame, f, t, do_pot) |
| 1093 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
| 1094 |
|
|
| 1095 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1096 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 1097 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 1098 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1099 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1073 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1074 |
< |
endif |
| 1075 |
< |
endif |
| 1095 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1096 |
> |
|
| 1097 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1098 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1099 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1100 |
|
endif |
| 1101 |
+ |
|
| 1102 |
|
endif |
| 1103 |
|
|
| 1104 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 1104 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1105 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1106 |
|
pot, A, f, t, do_pot) |
| 1107 |
|
endif |
| 1108 |
|
|
| 1109 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 1109 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1110 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1111 |
|
pot, A, f, t, do_pot) |
| 1112 |
|
endif |
| 1113 |
|
|
| 1114 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 1114 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1115 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1116 |
|
pot, A, f, t, do_pot) |
| 1117 |
|
endif |
| 1118 |
|
|
| 1119 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 1120 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1121 |
< |
pot, A, f, t, do_pot) |
| 1119 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1120 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1121 |
> |
! pot, A, f, t, do_pot) |
| 1122 |
|
endif |
| 1123 |
|
|
| 1124 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1124 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1125 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1126 |
|
do_pot) |
| 1127 |
|
endif |
| 1128 |
|
|
| 1129 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 1129 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1130 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1131 |
|
pot, A, f, t, do_pot) |
| 1132 |
|
endif |
| 1133 |
|
|
| 1134 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 1134 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1135 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1136 |
|
pot, A, f, t, do_pot) |
| 1137 |
|
endif |
| 1153 |
|
real ( kind = dp ) :: r, rc |
| 1154 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1155 |
|
|
| 1156 |
< |
integer :: me_i, me_j, iMap |
| 1156 |
> |
integer :: me_i, me_j, iHash |
| 1157 |
|
|
| 1158 |
|
#ifdef IS_MPI |
| 1159 |
|
me_i = atid_row(i) |
| 1163 |
|
me_j = atid(j) |
| 1164 |
|
#endif |
| 1165 |
|
|
| 1166 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1166 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1167 |
|
|
| 1168 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1168 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1169 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1170 |
|
endif |
| 1171 |
|
|
| 1362 |
|
|
| 1363 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1364 |
|
logical :: doesit |
| 1365 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1341 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1342 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1365 |
> |
doesit = FF_uses_DirectionalAtoms |
| 1366 |
|
end function FF_UsesDirectionalAtoms |
| 1367 |
|
|
| 1368 |
|
function FF_RequiresPrepairCalc() result(doesit) |
