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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
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< |
!! @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 $ |
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!! @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 $ |
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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 |
122 |
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public :: init_FF |
123 |
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public :: do_force_loop |
124 |
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! 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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|
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 |
– |
|
151 |
– |
|
138 |
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type, public :: Interaction |
139 |
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integer :: InteractionHash |
140 |
< |
real(kind=dp) :: rCut |
140 |
> |
real(kind=dp) :: rList = 0.0_dp |
141 |
> |
real(kind=dp) :: rListSq = 0.0_dp |
142 |
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end type Interaction |
143 |
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|
144 |
< |
type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
144 |
> |
type(Interaction), dimension(:,:),allocatable :: InteractionMap |
145 |
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|
159 |
– |
!public :: addInteraction |
160 |
– |
!public :: setInteractionHash |
161 |
– |
!public :: getInteractionHash |
162 |
– |
public :: createInteractionMap |
146 |
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|
147 |
+ |
|
148 |
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contains |
149 |
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|
150 |
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|
212 |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
213 |
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|
214 |
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if (i_is_LJ .and. j_is_LJ) then |
215 |
< |
iHash = ior(iHash, LJ_PAIR) |
232 |
< |
|
233 |
< |
|
234 |
< |
|
215 |
> |
iHash = ior(iHash, LJ_PAIR) |
216 |
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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 |
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|
226 |
< |
|
227 |
< |
|
228 |
< |
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) |
226 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
227 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
228 |
> |
endif |
229 |
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|
230 |
< |
if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
230 |
> |
if (i_is_EAM .and. j_is_EAM) then |
231 |
> |
iHash = ior(iHash, EAM_PAIR) |
232 |
> |
endif |
233 |
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|
234 |
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
235 |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
248 |
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end do |
249 |
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end subroutine createInteractionMap |
250 |
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|
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 |
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|
260 |
+ |
if(.not. allocated(InteractionMap)) return |
261 |
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|
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 |
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!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
328 |
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!!$ subroutine setRlistDF( this_rlist ) |
329 |
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!!$ |
335 |
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!!$ haveRlist = .true. |
336 |
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!!$ |
337 |
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!!$ end subroutine setRlistDF |
275 |
– |
|
276 |
– |
subroutine createPropertyMap(status) |
277 |
– |
integer :: nAtypes |
278 |
– |
integer :: status |
279 |
– |
integer :: i |
280 |
– |
logical :: thisProperty |
281 |
– |
real (kind=DP) :: thisDPproperty |
282 |
– |
|
283 |
– |
status = 0 |
284 |
– |
|
285 |
– |
nAtypes = getSize(atypes) |
286 |
– |
|
287 |
– |
if (nAtypes == 0) then |
288 |
– |
status = -1 |
289 |
– |
return |
290 |
– |
end if |
291 |
– |
|
292 |
– |
if (.not. allocated(PropertyMap)) then |
293 |
– |
allocate(PropertyMap(nAtypes)) |
294 |
– |
endif |
295 |
– |
|
296 |
– |
do i = 1, nAtypes |
297 |
– |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
298 |
– |
PropertyMap(i)%is_Directional = thisProperty |
299 |
– |
|
300 |
– |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
301 |
– |
PropertyMap(i)%is_LennardJones = thisProperty |
302 |
– |
|
303 |
– |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
304 |
– |
PropertyMap(i)%is_Electrostatic = thisProperty |
305 |
– |
|
306 |
– |
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 |
317 |
– |
|
318 |
– |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
319 |
– |
PropertyMap(i)%is_StickyPower = thisProperty |
320 |
– |
|
321 |
– |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
322 |
– |
PropertyMap(i)%is_GayBerne = thisProperty |
323 |
– |
|
324 |
– |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
325 |
– |
PropertyMap(i)%is_EAM = thisProperty |
326 |
– |
|
327 |
– |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
328 |
– |
PropertyMap(i)%is_Shape = thisProperty |
338 |
|
|
330 |
– |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
331 |
– |
PropertyMap(i)%is_FLARB = thisProperty |
332 |
– |
end do |
339 |
|
|
334 |
– |
havePropertyMap = .true. |
335 |
– |
|
336 |
– |
end subroutine createPropertyMap |
337 |
– |
|
340 |
|
subroutine setSimVariables() |
341 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
342 |
|
SIM_uses_LennardJones = SimUsesLennardJones() |
366 |
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|
367 |
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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 |
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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) |
1073 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1074 |
< |
endif |
1075 |
< |
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 |