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 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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 |
|
|
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 |
|
|
89 |
|
logical, save :: FF_uses_DirectionalAtoms |
88 |
– |
logical, save :: FF_uses_LennardJones |
89 |
– |
logical, save :: FF_uses_Electrostatics |
90 |
– |
logical, save :: FF_uses_Charges |
90 |
|
logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
91 |
|
logical, save :: FF_uses_GayBerne |
92 |
|
logical, save :: FF_uses_EAM |
97 |
– |
logical, save :: FF_uses_Shapes |
98 |
– |
logical, save :: FF_uses_FLARB |
93 |
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logical, save :: FF_uses_RF |
94 |
|
|
95 |
|
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 |
96 |
|
logical, save :: SIM_uses_EAM |
111 |
– |
logical, save :: SIM_uses_Shapes |
112 |
– |
logical, save :: SIM_uses_FLARB |
97 |
|
logical, save :: SIM_uses_RF |
98 |
|
logical, save :: SIM_requires_postpair_calc |
99 |
|
logical, save :: SIM_requires_prepair_calc |
100 |
|
logical, save :: SIM_uses_PBC |
117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
101 |
|
|
119 |
– |
!!!GO AWAY--------- |
120 |
– |
!!!!!real(kind=dp), save :: rlist, rlistsq |
121 |
– |
|
102 |
|
public :: init_FF |
103 |
+ |
public :: setDefaultCutoffs |
104 |
|
public :: do_force_loop |
105 |
< |
! public :: setRlistDF |
105 |
> |
public :: createInteractionHash |
106 |
> |
public :: createGtypeCutoffMap |
107 |
|
|
108 |
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#ifdef PROFILE |
109 |
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public :: getforcetime |
111 |
|
real :: forceTimeInitial, forceTimeFinal |
112 |
|
integer :: nLoops |
113 |
|
#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 |
– |
|
114 |
|
|
115 |
< |
type, public :: Interaction |
116 |
< |
integer :: InteractionHash |
117 |
< |
real(kind=dp) :: rCut |
118 |
< |
end type Interaction |
119 |
< |
|
120 |
< |
type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
121 |
< |
|
122 |
< |
!public :: addInteraction |
123 |
< |
!public :: setInteractionHash |
124 |
< |
!public :: getInteractionHash |
125 |
< |
public :: createInteractionMap |
115 |
> |
!! Variables for cutoff mapping and interaction mapping |
116 |
> |
! Bit hash to determine pair-pair interactions. |
117 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
118 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
119 |
> |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
120 |
> |
integer, dimension(:), allocatable :: groupToGtype |
121 |
> |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
122 |
> |
type ::gtypeCutoffs |
123 |
> |
real(kind=dp) :: rcut |
124 |
> |
real(kind=dp) :: rcutsq |
125 |
> |
real(kind=dp) :: rlistsq |
126 |
> |
end type gtypeCutoffs |
127 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
128 |
|
|
129 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
130 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
131 |
+ |
|
132 |
|
contains |
133 |
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|
134 |
< |
|
167 |
< |
subroutine createInteractionMap(status) |
134 |
> |
subroutine createInteractionHash(status) |
135 |
|
integer :: nAtypes |
136 |
< |
integer :: status |
136 |
> |
integer, intent(out) :: status |
137 |
|
integer :: i |
138 |
|
integer :: j |
139 |
< |
integer :: ihash |
140 |
< |
real(kind=dp) :: myRcut |
174 |
< |
! Test Types |
139 |
> |
integer :: iHash |
140 |
> |
!! Test Types |
141 |
|
logical :: i_is_LJ |
142 |
|
logical :: i_is_Elect |
143 |
|
logical :: i_is_Sticky |
153 |
|
logical :: j_is_EAM |
154 |
|
logical :: j_is_Shape |
155 |
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|
156 |
< |
|
156 |
> |
status = 0 |
157 |
> |
|
158 |
|
if (.not. associated(atypes)) then |
159 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
159 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
160 |
|
status = -1 |
161 |
|
return |
162 |
|
endif |
168 |
|
return |
169 |
|
end if |
170 |
|
|
171 |
< |
if (.not. allocated(InteractionMap)) then |
172 |
< |
allocate(InteractionMap(nAtypes,nAtypes)) |
171 |
> |
if (.not. allocated(InteractionHash)) then |
172 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
173 |
|
endif |
174 |
+ |
|
175 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
176 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
177 |
+ |
endif |
178 |
|
|
179 |
|
do i = 1, nAtypes |
180 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
199 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
200 |
|
|
201 |
|
if (i_is_LJ .and. j_is_LJ) then |
202 |
< |
iHash = ior(iHash, LJ_PAIR) |
232 |
< |
|
233 |
< |
|
234 |
< |
|
202 |
> |
iHash = ior(iHash, LJ_PAIR) |
203 |
|
endif |
204 |
+ |
|
205 |
+ |
if (i_is_Elect .and. j_is_Elect) then |
206 |
+ |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
207 |
+ |
endif |
208 |
+ |
|
209 |
+ |
if (i_is_Sticky .and. j_is_Sticky) then |
210 |
+ |
iHash = ior(iHash, STICKY_PAIR) |
211 |
+ |
endif |
212 |
|
|
213 |
< |
|
214 |
< |
|
215 |
< |
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) |
213 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
214 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
215 |
> |
endif |
216 |
|
|
217 |
< |
if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
217 |
> |
if (i_is_EAM .and. j_is_EAM) then |
218 |
> |
iHash = ior(iHash, EAM_PAIR) |
219 |
> |
endif |
220 |
|
|
221 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
222 |
|
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
227 |
|
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
228 |
|
|
229 |
|
|
230 |
< |
InteractionMap(i,j)%InteractionHash = iHash |
231 |
< |
InteractionMap(j,i)%InteractionHash = iHash |
230 |
> |
InteractionHash(i,j) = iHash |
231 |
> |
InteractionHash(j,i) = iHash |
232 |
|
|
233 |
|
end do |
234 |
|
|
235 |
|
end do |
260 |
– |
end subroutine createInteractionMap |
236 |
|
|
237 |
+ |
haveInteractionHash = .true. |
238 |
+ |
end subroutine createInteractionHash |
239 |
|
|
240 |
+ |
subroutine createGtypeCutoffMap() |
241 |
|
|
242 |
< |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
243 |
< |
!!$ subroutine setRlistDF( this_rlist ) |
244 |
< |
!!$ |
245 |
< |
!!$ real(kind=dp) :: this_rlist |
246 |
< |
!!$ |
247 |
< |
!!$ rlist = this_rlist |
248 |
< |
!!$ rlistsq = rlist * rlist |
271 |
< |
!!$ |
272 |
< |
!!$ haveRlist = .true. |
273 |
< |
!!$ |
274 |
< |
!!$ end subroutine setRlistDF |
242 |
> |
logical :: i_is_LJ |
243 |
> |
logical :: i_is_Elect |
244 |
> |
logical :: i_is_Sticky |
245 |
> |
logical :: i_is_StickyP |
246 |
> |
logical :: i_is_GB |
247 |
> |
logical :: i_is_EAM |
248 |
> |
logical :: i_is_Shape |
249 |
|
|
250 |
< |
subroutine createPropertyMap(status) |
277 |
< |
integer :: nAtypes |
278 |
< |
integer :: status |
279 |
< |
integer :: i |
280 |
< |
logical :: thisProperty |
281 |
< |
real (kind=DP) :: thisDPproperty |
250 |
> |
integer :: myStatus, nAtypes |
251 |
|
|
252 |
< |
status = 0 |
252 |
> |
stat = 0 |
253 |
> |
if (.not. haveInteractionHash) then |
254 |
> |
call createInteractionHash(myStatus) |
255 |
> |
if (myStatus .ne. 0) then |
256 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
257 |
> |
stat = -1 |
258 |
> |
return |
259 |
> |
endif |
260 |
> |
endif |
261 |
|
|
262 |
|
nAtypes = getSize(atypes) |
263 |
|
|
264 |
< |
if (nAtypes == 0) then |
265 |
< |
status = -1 |
266 |
< |
return |
267 |
< |
end if |
264 |
> |
do i = 1, nAtypes |
265 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
266 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
267 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
268 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
269 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
270 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
271 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
272 |
> |
|
273 |
> |
if (i_is_LJ) then |
274 |
> |
thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
275 |
> |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
276 |
> |
endif |
277 |
> |
if (i_is_Elect) then |
278 |
> |
thisCut = |
279 |
> |
|
280 |
|
|
292 |
– |
if (.not. allocated(PropertyMap)) then |
293 |
– |
allocate(PropertyMap(nAtypes)) |
294 |
– |
endif |
281 |
|
|
296 |
– |
do i = 1, nAtypes |
297 |
– |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
298 |
– |
PropertyMap(i)%is_Directional = thisProperty |
282 |
|
|
283 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
284 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
283 |
> |
haveGtypeCutoffMap = .true. |
284 |
> |
end subroutine createGtypeCutoffMap |
285 |
> |
|
286 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
287 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
288 |
> |
integer, intent(in) :: cutPolicy |
289 |
|
|
290 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
291 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
290 |
> |
defaultRcut = defRcut |
291 |
> |
defaultRsw = defRsw |
292 |
> |
defaultRlist = defRlist |
293 |
> |
cutoffPolicy = cutPolicy |
294 |
> |
end subroutine setDefaultCutoffs |
295 |
|
|
296 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
307 |
< |
PropertyMap(i)%is_Charge = thisProperty |
296 |
> |
subroutine setCutoffPolicy(cutPolicy) |
297 |
|
|
298 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
299 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
298 |
> |
integer, intent(in) :: cutPolicy |
299 |
> |
cutoffPolicy = cutPolicy |
300 |
> |
call createGtypeCutoffMap() |
301 |
|
|
302 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
303 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
304 |
< |
|
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 |
329 |
< |
|
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 |
< |
|
302 |
> |
end subroutine setDefaultCutoffs |
303 |
> |
|
304 |
> |
|
305 |
|
subroutine setSimVariables() |
306 |
|
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() |
307 |
|
SIM_uses_EAM = SimUsesEAM() |
348 |
– |
SIM_uses_Shapes = SimUsesShapes() |
349 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
308 |
|
SIM_uses_RF = SimUsesRF() |
309 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
310 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
322 |
|
|
323 |
|
error = 0 |
324 |
|
|
325 |
< |
if (.not. havePropertyMap) then |
325 |
> |
if (.not. haveInteractionHash) then |
326 |
> |
myStatus = 0 |
327 |
> |
call createInteractionHash(myStatus) |
328 |
> |
if (myStatus .ne. 0) then |
329 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
330 |
> |
error = -1 |
331 |
> |
return |
332 |
> |
endif |
333 |
> |
endif |
334 |
|
|
335 |
< |
myStatus = 0 |
336 |
< |
|
337 |
< |
call createPropertyMap(myStatus) |
372 |
< |
|
335 |
> |
if (.not. haveGtypeCutoffMap) then |
336 |
> |
myStatus = 0 |
337 |
> |
call createGtypeCutoffMap(myStatus) |
338 |
|
if (myStatus .ne. 0) then |
339 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
339 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
340 |
|
error = -1 |
341 |
|
return |
342 |
|
endif |
397 |
|
!! interactions are used by the force field. |
398 |
|
|
399 |
|
FF_uses_DirectionalAtoms = .false. |
435 |
– |
FF_uses_LennardJones = .false. |
436 |
– |
FF_uses_Electrostatics = .false. |
437 |
– |
FF_uses_Charges = .false. |
400 |
|
FF_uses_Dipoles = .false. |
439 |
– |
FF_uses_Sticky = .false. |
440 |
– |
FF_uses_StickyPower = .false. |
401 |
|
FF_uses_GayBerne = .false. |
402 |
|
FF_uses_EAM = .false. |
443 |
– |
FF_uses_Shapes = .false. |
444 |
– |
FF_uses_FLARB = .false. |
403 |
|
|
404 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
405 |
|
nMatches, MatchList) |
406 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
407 |
|
|
450 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
451 |
– |
nMatches, MatchList) |
452 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
453 |
– |
|
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 |
– |
|
408 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
409 |
|
nMatches, MatchList) |
410 |
< |
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 |
410 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
411 |
|
|
412 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
413 |
|
nMatches, MatchList) |
414 |
< |
if (nMatches .gt. 0) then |
500 |
< |
FF_uses_GayBerne = .true. |
501 |
< |
FF_uses_DirectionalAtoms = .true. |
502 |
< |
endif |
414 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
415 |
|
|
416 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
417 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
418 |
|
|
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 |
419 |
|
|
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) |
420 |
|
haveSaneForceField = .true. |
421 |
|
|
422 |
|
!! check to make sure the FF_uses_RF setting makes sense |
423 |
|
|
424 |
< |
if (FF_uses_dipoles) then |
424 |
> |
if (FF_uses_Dipoles) then |
425 |
|
if (FF_uses_RF) then |
426 |
|
dielect = getDielect() |
427 |
|
call initialize_rf(dielect) |
435 |
|
endif |
436 |
|
endif |
437 |
|
|
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 |
– |
|
438 |
|
if (FF_uses_EAM) then |
439 |
|
call init_EAM_FF(my_status) |
440 |
|
if (my_status /= 0) then |
454 |
|
endif |
455 |
|
endif |
456 |
|
|
566 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
567 |
– |
endif |
568 |
– |
|
457 |
|
if (.not. haveNeighborList) then |
458 |
|
!! Create neighbor lists |
459 |
|
call expandNeighborList(nLocal, my_status) |
517 |
|
integer :: localError |
518 |
|
integer :: propPack_i, propPack_j |
519 |
|
integer :: loopStart, loopEnd, loop |
520 |
< |
|
520 |
> |
integer :: iHash |
521 |
|
real(kind=dp) :: listSkin = 1.0 |
522 |
|
|
523 |
|
!! initialize local variables |
608 |
|
iend = nGroups - 1 |
609 |
|
#endif |
610 |
|
outer: do i = istart, iend |
611 |
+ |
|
612 |
+ |
#ifdef IS_MPI |
613 |
+ |
me_i = atid_row(i) |
614 |
+ |
#else |
615 |
+ |
me_i = atid(i) |
616 |
+ |
#endif |
617 |
|
|
618 |
|
if (update_nlist) point(i) = nlist + 1 |
619 |
|
|
642 |
|
endif |
643 |
|
|
644 |
|
#ifdef IS_MPI |
645 |
+ |
me_j = atid_col(j) |
646 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
647 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
648 |
|
#else |
649 |
+ |
me_j = atid(j) |
650 |
|
call get_interatomic_vector(q_group(:,i), & |
651 |
|
q_group(:,j), d_grp, rgrpsq) |
652 |
|
#endif |
653 |
|
|
654 |
< |
if (rgrpsq < rlistsq) then |
654 |
> |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
655 |
|
if (update_nlist) then |
656 |
|
nlist = nlist + 1 |
657 |
|
|
869 |
|
#else |
870 |
|
me_i = atid(i) |
871 |
|
#endif |
872 |
< |
|
873 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
872 |
> |
iHash = InteractionHash(me_i,me_j) |
873 |
> |
|
874 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
875 |
|
|
876 |
|
mu_i = getDipoleMoment(me_i) |
877 |
|
|
938 |
|
real ( kind = dp ) :: ebalance |
939 |
|
integer :: me_i, me_j |
940 |
|
|
941 |
< |
integer :: iMap |
941 |
> |
integer :: iHash |
942 |
|
|
943 |
|
r = sqrt(rijsq) |
944 |
|
vpair = 0.0d0 |
952 |
|
me_j = atid(j) |
953 |
|
#endif |
954 |
|
|
955 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
955 |
> |
iHash = InteractionHash(me_i, me_j) |
956 |
|
|
957 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
957 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
958 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
959 |
|
endif |
960 |
|
|
961 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
961 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
962 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
963 |
|
pot, eFrame, f, t, do_pot) |
964 |
|
|
965 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
966 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
967 |
< |
PropertyMap(me_j)%is_Dipole) then |
968 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
969 |
< |
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 |
965 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
966 |
> |
|
967 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
968 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
969 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
970 |
|
endif |
971 |
+ |
|
972 |
|
endif |
973 |
|
|
974 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
974 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
975 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
976 |
|
pot, A, f, t, do_pot) |
977 |
|
endif |
978 |
|
|
979 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
979 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
980 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
981 |
|
pot, A, f, t, do_pot) |
982 |
|
endif |
983 |
|
|
984 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
984 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
985 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
986 |
|
pot, A, f, t, do_pot) |
987 |
|
endif |
988 |
|
|
989 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
990 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
991 |
< |
pot, A, f, t, do_pot) |
989 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
990 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
991 |
> |
! pot, A, f, t, do_pot) |
992 |
|
endif |
993 |
|
|
994 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
994 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
995 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
996 |
|
do_pot) |
997 |
|
endif |
998 |
|
|
999 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
999 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1000 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1001 |
|
pot, A, f, t, do_pot) |
1002 |
|
endif |
1003 |
|
|
1004 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1004 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1005 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1006 |
|
pot, A, f, t, do_pot) |
1007 |
|
endif |
1023 |
|
real ( kind = dp ) :: r, rc |
1024 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1025 |
|
|
1026 |
< |
integer :: me_i, me_j, iMap |
1026 |
> |
integer :: me_i, me_j, iHash |
1027 |
|
|
1028 |
|
#ifdef IS_MPI |
1029 |
|
me_i = atid_row(i) |
1033 |
|
me_j = atid(j) |
1034 |
|
#endif |
1035 |
|
|
1036 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1036 |
> |
iHash = InteractionHash(me_i, me_j) |
1037 |
|
|
1038 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1038 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1039 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1040 |
|
endif |
1041 |
|
|
1232 |
|
|
1233 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1234 |
|
logical :: doesit |
1235 |
< |
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 |
1235 |
> |
doesit = FF_uses_DirectionalAtoms |
1236 |
|
end function FF_UsesDirectionalAtoms |
1237 |
|
|
1238 |
|
function FF_RequiresPrepairCalc() result(doesit) |