45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.18 2005-05-18 18:31:40 chrisfen Exp $, $Date: 2005-05-18 18:31:40 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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 |
|
|
50 |
|
|
51 |
|
module doForces |
73 |
|
|
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
77 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
|
|
79 |
+ |
|
80 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
81 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
82 |
|
|
80 |
– |
logical, save :: haveRlist = .false. |
83 |
|
logical, save :: haveNeighborList = .false. |
84 |
|
logical, save :: haveSIMvariables = .false. |
83 |
– |
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 |
87 |
– |
logical, save :: FF_uses_LennardJones |
88 |
– |
logical, save :: FF_uses_Electrostatics |
89 |
– |
logical, save :: FF_uses_Charges |
90 |
|
logical, save :: FF_uses_Dipoles |
91 |
– |
logical, save :: FF_uses_Quadrupoles |
92 |
– |
logical, save :: FF_uses_Sticky |
93 |
– |
logical, save :: FF_uses_StickyPower |
91 |
|
logical, save :: FF_uses_GayBerne |
92 |
|
logical, save :: FF_uses_EAM |
96 |
– |
logical, save :: FF_uses_Shapes |
97 |
– |
logical, save :: FF_uses_FLARB |
93 |
|
logical, save :: FF_uses_RF |
94 |
|
|
95 |
|
logical, save :: SIM_uses_DirectionalAtoms |
101 |
– |
logical, save :: SIM_uses_LennardJones |
102 |
– |
logical, save :: SIM_uses_Electrostatics |
103 |
– |
logical, save :: SIM_uses_Charges |
104 |
– |
logical, save :: SIM_uses_Dipoles |
105 |
– |
logical, save :: SIM_uses_Quadrupoles |
106 |
– |
logical, save :: SIM_uses_Sticky |
107 |
– |
logical, save :: SIM_uses_StickyPower |
108 |
– |
logical, save :: SIM_uses_GayBerne |
96 |
|
logical, save :: SIM_uses_EAM |
110 |
– |
logical, save :: SIM_uses_Shapes |
111 |
– |
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 |
116 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
101 |
|
|
118 |
– |
real(kind=dp), save :: rlist, rlistsq |
119 |
– |
|
102 |
|
public :: init_FF |
103 |
+ |
public :: setDefaultCutoffs |
104 |
|
public :: do_force_loop |
105 |
< |
public :: setRlistDF |
105 |
> |
public :: createInteractionHash |
106 |
> |
public :: createGtypeCutoffMap |
107 |
|
|
108 |
|
#ifdef PROFILE |
109 |
|
public :: getforcetime |
111 |
|
real :: forceTimeInitial, forceTimeFinal |
112 |
|
integer :: nLoops |
113 |
|
#endif |
114 |
+ |
|
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 |
< |
type :: Properties |
130 |
< |
logical :: is_Directional = .false. |
131 |
< |
logical :: is_LennardJones = .false. |
134 |
< |
logical :: is_Electrostatic = .false. |
135 |
< |
logical :: is_Charge = .false. |
136 |
< |
logical :: is_Dipole = .false. |
137 |
< |
logical :: is_Quadrupole = .false. |
138 |
< |
logical :: is_Sticky = .false. |
139 |
< |
logical :: is_StickyPower = .false. |
140 |
< |
logical :: is_GayBerne = .false. |
141 |
< |
logical :: is_EAM = .false. |
142 |
< |
logical :: is_Shape = .false. |
143 |
< |
logical :: is_FLARB = .false. |
144 |
< |
end type Properties |
145 |
< |
|
146 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
147 |
< |
|
129 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
130 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
131 |
> |
|
132 |
|
contains |
133 |
|
|
134 |
< |
subroutine setRlistDF( this_rlist ) |
151 |
< |
|
152 |
< |
real(kind=dp) :: this_rlist |
153 |
< |
|
154 |
< |
rlist = this_rlist |
155 |
< |
rlistsq = rlist * rlist |
156 |
< |
|
157 |
< |
haveRlist = .true. |
158 |
< |
|
159 |
< |
end subroutine setRlistDF |
160 |
< |
|
161 |
< |
subroutine createPropertyMap(status) |
134 |
> |
subroutine createInteractionHash(status) |
135 |
|
integer :: nAtypes |
136 |
< |
integer :: status |
136 |
> |
integer, intent(out) :: status |
137 |
|
integer :: i |
138 |
< |
logical :: thisProperty |
139 |
< |
real (kind=DP) :: thisDPproperty |
138 |
> |
integer :: j |
139 |
> |
integer :: iHash |
140 |
> |
!! Test Types |
141 |
> |
logical :: i_is_LJ |
142 |
> |
logical :: i_is_Elect |
143 |
> |
logical :: i_is_Sticky |
144 |
> |
logical :: i_is_StickyP |
145 |
> |
logical :: i_is_GB |
146 |
> |
logical :: i_is_EAM |
147 |
> |
logical :: i_is_Shape |
148 |
> |
logical :: j_is_LJ |
149 |
> |
logical :: j_is_Elect |
150 |
> |
logical :: j_is_Sticky |
151 |
> |
logical :: j_is_StickyP |
152 |
> |
logical :: j_is_GB |
153 |
> |
logical :: j_is_EAM |
154 |
> |
logical :: j_is_Shape |
155 |
> |
|
156 |
> |
status = 0 |
157 |
|
|
158 |
< |
status = 0 |
159 |
< |
|
158 |
> |
if (.not. associated(atypes)) then |
159 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
160 |
> |
status = -1 |
161 |
> |
return |
162 |
> |
endif |
163 |
> |
|
164 |
|
nAtypes = getSize(atypes) |
165 |
< |
|
165 |
> |
|
166 |
|
if (nAtypes == 0) then |
167 |
|
status = -1 |
168 |
|
return |
169 |
|
end if |
170 |
|
|
171 |
< |
if (.not. allocated(PropertyMap)) then |
172 |
< |
allocate(PropertyMap(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_Directional", thisProperty) |
181 |
< |
PropertyMap(i)%is_Directional = thisProperty |
180 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
181 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
182 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
183 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
184 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
185 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
186 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
187 |
|
|
188 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
186 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
188 |
> |
do j = i, nAtypes |
189 |
|
|
190 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
191 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
190 |
> |
iHash = 0 |
191 |
> |
myRcut = 0.0_dp |
192 |
|
|
193 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
194 |
< |
PropertyMap(i)%is_Charge = thisProperty |
195 |
< |
|
196 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
197 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
193 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
194 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
195 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
196 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
197 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
198 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
199 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
200 |
|
|
201 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
202 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
201 |
> |
if (i_is_LJ .and. j_is_LJ) then |
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 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
214 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
215 |
< |
|
203 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
204 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
213 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
214 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
215 |
> |
endif |
216 |
|
|
217 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
218 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
217 |
> |
if (i_is_EAM .and. j_is_EAM) then |
218 |
> |
iHash = ior(iHash, EAM_PAIR) |
219 |
> |
endif |
220 |
|
|
221 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
222 |
< |
PropertyMap(i)%is_EAM = thisProperty |
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) |
223 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
224 |
|
|
225 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
226 |
< |
PropertyMap(i)%is_Shape = thisProperty |
225 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
226 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
227 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
228 |
|
|
229 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
230 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
229 |
> |
|
230 |
> |
InteractionHash(i,j) = iHash |
231 |
> |
InteractionHash(j,i) = iHash |
232 |
> |
|
233 |
> |
end do |
234 |
> |
|
235 |
|
end do |
236 |
|
|
237 |
< |
havePropertyMap = .true. |
237 |
> |
haveInteractionHash = .true. |
238 |
> |
end subroutine createInteractionHash |
239 |
|
|
240 |
< |
end subroutine createPropertyMap |
240 |
> |
subroutine createGtypeCutoffMap() |
241 |
|
|
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 |
+ |
integer :: myStatus, nAtypes |
251 |
+ |
|
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 |
+ |
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 |
+ |
|
281 |
+ |
|
282 |
+ |
|
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 |
+ |
defaultRcut = defRcut |
291 |
+ |
defaultRsw = defRsw |
292 |
+ |
defaultRlist = defRlist |
293 |
+ |
cutoffPolicy = cutPolicy |
294 |
+ |
end subroutine setDefaultCutoffs |
295 |
+ |
|
296 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
297 |
+ |
|
298 |
+ |
integer, intent(in) :: cutPolicy |
299 |
+ |
cutoffPolicy = cutPolicy |
300 |
+ |
call createGtypeCutoffMap() |
301 |
+ |
|
302 |
+ |
end subroutine setDefaultCutoffs |
303 |
+ |
|
304 |
+ |
|
305 |
|
subroutine setSimVariables() |
306 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
225 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
226 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
227 |
– |
SIM_uses_Charges = SimUsesCharges() |
228 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
229 |
– |
SIM_uses_Sticky = SimUsesSticky() |
230 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
231 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
307 |
|
SIM_uses_EAM = SimUsesEAM() |
233 |
– |
SIM_uses_Shapes = SimUsesShapes() |
234 |
– |
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 |
326 |
< |
|
327 |
< |
myStatus = 0 |
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 |
< |
call createPropertyMap(myStatus) |
336 |
< |
|
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. |
320 |
– |
FF_uses_LennardJones = .false. |
321 |
– |
FF_uses_Electrostatics = .false. |
322 |
– |
FF_uses_Charges = .false. |
400 |
|
FF_uses_Dipoles = .false. |
324 |
– |
FF_uses_Sticky = .false. |
325 |
– |
FF_uses_StickyPower = .false. |
401 |
|
FF_uses_GayBerne = .false. |
402 |
|
FF_uses_EAM = .false. |
328 |
– |
FF_uses_Shapes = .false. |
329 |
– |
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 |
|
|
335 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
336 |
– |
nMatches, MatchList) |
337 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
338 |
– |
|
339 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
340 |
– |
nMatches, MatchList) |
341 |
– |
if (nMatches .gt. 0) then |
342 |
– |
FF_uses_Electrostatics = .true. |
343 |
– |
endif |
344 |
– |
|
345 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
346 |
– |
nMatches, MatchList) |
347 |
– |
if (nMatches .gt. 0) then |
348 |
– |
FF_uses_Charges = .true. |
349 |
– |
FF_uses_Electrostatics = .true. |
350 |
– |
endif |
351 |
– |
|
408 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
409 |
|
nMatches, MatchList) |
410 |
< |
if (nMatches .gt. 0) then |
355 |
< |
FF_uses_Dipoles = .true. |
356 |
< |
FF_uses_Electrostatics = .true. |
357 |
< |
FF_uses_DirectionalAtoms = .true. |
358 |
< |
endif |
359 |
< |
|
360 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
361 |
< |
nMatches, MatchList) |
362 |
< |
if (nMatches .gt. 0) then |
363 |
< |
FF_uses_Quadrupoles = .true. |
364 |
< |
FF_uses_Electrostatics = .true. |
365 |
< |
FF_uses_DirectionalAtoms = .true. |
366 |
< |
endif |
367 |
< |
|
368 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
369 |
< |
MatchList) |
370 |
< |
if (nMatches .gt. 0) then |
371 |
< |
FF_uses_Sticky = .true. |
372 |
< |
FF_uses_DirectionalAtoms = .true. |
373 |
< |
endif |
374 |
< |
|
375 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
376 |
< |
MatchList) |
377 |
< |
if (nMatches .gt. 0) then |
378 |
< |
FF_uses_StickyPower = .true. |
379 |
< |
FF_uses_DirectionalAtoms = .true. |
380 |
< |
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 |
385 |
< |
FF_uses_GayBerne = .true. |
386 |
< |
FF_uses_DirectionalAtoms = .true. |
387 |
< |
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 |
|
|
392 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
393 |
– |
nMatches, MatchList) |
394 |
– |
if (nMatches .gt. 0) then |
395 |
– |
FF_uses_Shapes = .true. |
396 |
– |
FF_uses_DirectionalAtoms = .true. |
397 |
– |
endif |
419 |
|
|
399 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
400 |
– |
nMatches, MatchList) |
401 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
402 |
– |
|
403 |
– |
!! 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 |
|
|
422 |
– |
!sticky module does not contain check_sticky_FF anymore |
423 |
– |
!if (FF_uses_sticky) then |
424 |
– |
! call check_sticky_FF(my_status) |
425 |
– |
! if (my_status /= 0) then |
426 |
– |
! thisStat = -1 |
427 |
– |
! haveSaneForceField = .false. |
428 |
– |
! return |
429 |
– |
! end if |
430 |
– |
!endif |
431 |
– |
|
438 |
|
if (FF_uses_EAM) then |
439 |
|
call init_EAM_FF(my_status) |
440 |
|
if (my_status /= 0) then |
454 |
|
endif |
455 |
|
endif |
456 |
|
|
451 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
452 |
– |
endif |
453 |
– |
|
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 |
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 |
|
|
620 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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 |
|
|
937 |
|
real ( kind = dp ), intent(inout) :: d(3) |
938 |
|
real ( kind = dp ) :: ebalance |
939 |
|
integer :: me_i, me_j |
940 |
+ |
|
941 |
+ |
integer :: iHash |
942 |
|
|
943 |
|
r = sqrt(rijsq) |
944 |
|
vpair = 0.0d0 |
952 |
|
me_j = atid(j) |
953 |
|
#endif |
954 |
|
|
955 |
< |
! write(*,*) i, j, me_i, me_j |
955 |
> |
iHash = InteractionHash(me_i, me_j) |
956 |
|
|
957 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
958 |
< |
|
945 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
946 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
947 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
948 |
< |
endif |
949 |
< |
|
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 (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) 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 (PropertyMap(me_i)%is_Electrostatic .and. & |
955 |
< |
PropertyMap(me_j)%is_Electrostatic) then |
956 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
957 |
< |
pot, eFrame, f, t, do_pot, ebalance) |
958 |
< |
endif |
965 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
966 |
|
|
967 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
968 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
969 |
< |
PropertyMap(me_j)%is_Dipole) then |
963 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
964 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
965 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
966 |
< |
endif |
967 |
< |
endif |
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(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 (FF_uses_Sticky .and. SIM_uses_sticky) then |
980 |
< |
|
981 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) 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(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 (FF_uses_StickyPower .and. SIM_uses_stickypower) then |
985 |
< |
if ( PropertyMap(me_i)%is_StickyPower .and. & |
986 |
< |
PropertyMap(me_j)%is_StickyPower) then |
984 |
< |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
985 |
< |
pot, A, f, t, do_pot, ebalance) |
986 |
< |
endif |
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 (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
990 |
< |
|
991 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
992 |
< |
PropertyMap(me_j)%is_GayBerne) then |
993 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
994 |
< |
pot, A, f, t, do_pot) |
995 |
< |
endif |
996 |
< |
|
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 (FF_uses_EAM .and. SIM_uses_EAM) then |
995 |
< |
|
996 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
1002 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1003 |
< |
do_pot) |
1004 |
< |
endif |
1005 |
< |
|
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 |
< |
|
1000 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
1001 |
< |
|
1011 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
1012 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
1013 |
< |
PropertyMap(me_j)%is_Shape ) then |
1014 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1015 |
< |
pot, A, f, t, do_pot) |
1016 |
< |
endif |
1017 |
< |
if ( (PropertyMap(me_i)%is_Shape .and. & |
1018 |
< |
PropertyMap(me_j)%is_LennardJones) .or. & |
1019 |
< |
(PropertyMap(me_i)%is_LennardJones .and. & |
1020 |
< |
PropertyMap(me_j)%is_Shape) ) then |
1021 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1022 |
< |
pot, A, f, t, do_pot) |
1023 |
< |
endif |
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(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 |
1008 |
+ |
|
1009 |
|
end subroutine do_pair |
1010 |
|
|
1011 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1023 |
|
real ( kind = dp ) :: r, rc |
1024 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1025 |
|
|
1026 |
< |
logical :: is_EAM_i, is_EAM_j |
1044 |
< |
|
1045 |
< |
integer :: me_i, me_j |
1026 |
> |
integer :: me_i, me_j, iHash |
1027 |
|
|
1047 |
– |
|
1048 |
– |
r = sqrt(rijsq) |
1049 |
– |
if (SIM_uses_molecular_cutoffs) then |
1050 |
– |
rc = sqrt(rcijsq) |
1051 |
– |
else |
1052 |
– |
rc = r |
1053 |
– |
endif |
1054 |
– |
|
1055 |
– |
|
1028 |
|
#ifdef IS_MPI |
1029 |
|
me_i = atid_row(i) |
1030 |
|
me_j = atid_col(j) |
1033 |
|
me_j = atid(j) |
1034 |
|
#endif |
1035 |
|
|
1036 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1036 |
> |
iHash = InteractionHash(me_i, me_j) |
1037 |
|
|
1038 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
1038 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1039 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1068 |
– |
|
1040 |
|
endif |
1041 |
< |
|
1041 |
> |
|
1042 |
|
end subroutine do_prepair |
1043 |
|
|
1044 |
|
|
1232 |
|
|
1233 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1234 |
|
logical :: doesit |
1235 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1265 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1266 |
< |
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) |