45 |
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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 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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> |
!! @version $Id: doForces.F90,v 1.31 2005-08-26 16:36:16 gezelter Exp $, $Date: 2005-08-26 16:36:16 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $ |
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module doForces |
73 |
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|
74 |
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#define __FORTRAN90 |
75 |
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#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 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
82 |
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|
81 |
– |
logical, save :: haveRlist = .false. |
83 |
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logical, save :: haveNeighborList = .false. |
84 |
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logical, save :: haveSIMvariables = .false. |
85 |
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logical, save :: haveSaneForceField = .false. |
86 |
< |
logical, save :: haveInteractionMap = .false. |
86 |
> |
logical, save :: haveInteractionHash = .false. |
87 |
> |
logical, save :: haveGtypeCutoffMap = .false. |
88 |
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|
89 |
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logical, save :: FF_uses_DirectionalAtoms |
88 |
– |
logical, save :: FF_uses_LennardJones |
89 |
– |
logical, save :: FF_uses_Electrostatics |
90 |
– |
logical, save :: FF_uses_Charges |
90 |
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logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
91 |
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logical, save :: FF_uses_GayBerne |
92 |
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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 |
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|
95 |
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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 |
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logical, save :: SIM_uses_RF |
98 |
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logical, save :: SIM_requires_postpair_calc |
99 |
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logical, save :: SIM_requires_prepair_calc |
100 |
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logical, save :: SIM_uses_PBC |
117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
101 |
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|
119 |
– |
!!!GO AWAY--------- |
120 |
– |
!!!!!real(kind=dp), save :: rlist, rlistsq |
121 |
– |
|
102 |
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public :: init_FF |
103 |
+ |
public :: setDefaultCutoffs |
104 |
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public :: do_force_loop |
105 |
< |
! public :: setRlistDF |
106 |
< |
!public :: addInteraction |
126 |
< |
!public :: setInteractionHash |
127 |
< |
!public :: getInteractionHash |
128 |
< |
public :: createInteractionMap |
129 |
< |
public :: createRcuts |
105 |
> |
public :: createInteractionHash |
106 |
> |
public :: createGtypeCutoffMap |
107 |
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|
108 |
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#ifdef PROFILE |
109 |
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public :: getforcetime |
111 |
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real :: forceTimeInitial, forceTimeFinal |
112 |
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integer :: nLoops |
113 |
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#endif |
137 |
– |
|
138 |
– |
type, public :: Interaction |
139 |
– |
integer :: InteractionHash |
140 |
– |
real(kind=dp) :: rCut = 0.0_dp |
141 |
– |
real(kind=dp) :: rCutSq = 0.0_dp |
142 |
– |
real(kind=dp) :: rListSq = 0.0_dp |
143 |
– |
end type Interaction |
114 |
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|
115 |
< |
type(Interaction), dimension(:,:),allocatable :: InteractionMap |
116 |
< |
|
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 |
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|
129 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
130 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
131 |
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|
132 |
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contains |
133 |
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|
134 |
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|
152 |
< |
subroutine createInteractionMap(status) |
134 |
> |
subroutine createInteractionHash(status) |
135 |
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integer :: nAtypes |
136 |
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integer, intent(out) :: status |
137 |
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integer :: i |
138 |
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integer :: j |
139 |
< |
integer :: ihash |
158 |
< |
real(kind=dp) :: myRcut |
139 |
> |
integer :: iHash |
140 |
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!! Test Types |
141 |
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logical :: i_is_LJ |
142 |
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logical :: i_is_Elect |
152 |
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logical :: j_is_GB |
153 |
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logical :: j_is_EAM |
154 |
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logical :: j_is_Shape |
155 |
< |
|
155 |
> |
real(kind=dp) :: myRcut |
156 |
> |
|
157 |
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status = 0 |
158 |
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|
159 |
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if (.not. associated(atypes)) then |
160 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
160 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
161 |
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status = -1 |
162 |
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return |
163 |
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endif |
169 |
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return |
170 |
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end if |
171 |
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|
172 |
< |
if (.not. allocated(InteractionMap)) then |
173 |
< |
allocate(InteractionMap(nAtypes,nAtypes)) |
172 |
> |
if (.not. allocated(InteractionHash)) then |
173 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
174 |
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endif |
175 |
+ |
|
176 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
177 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
178 |
+ |
endif |
179 |
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|
180 |
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do i = 1, nAtypes |
181 |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
228 |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
229 |
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|
230 |
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|
231 |
< |
InteractionMap(i,j)%InteractionHash = iHash |
232 |
< |
InteractionMap(j,i)%InteractionHash = iHash |
231 |
> |
InteractionHash(i,j) = iHash |
232 |
> |
InteractionHash(j,i) = iHash |
233 |
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|
234 |
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end do |
235 |
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|
236 |
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end do |
237 |
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|
238 |
< |
haveInteractionMap = .true. |
239 |
< |
end subroutine createInteractionMap |
238 |
> |
haveInteractionHash = .true. |
239 |
> |
end subroutine createInteractionHash |
240 |
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|
241 |
< |
! Query each potential and return the cutoff for that potential. We |
256 |
< |
! build the neighbor list based on the largest cutoff value for that |
257 |
< |
! atype. Each potential can decide whether to calculate the force for |
258 |
< |
! that atype based upon it's own cutoff. |
259 |
< |
|
260 |
< |
subroutine createRcuts(defaultRcut, defaultSkinThickness, stat) |
241 |
> |
subroutine createGtypeCutoffMap(stat) |
242 |
|
|
243 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
244 |
< |
integer :: iMap |
245 |
< |
integer :: map_i,map_j |
246 |
< |
real(kind=dp) :: thisRCut = 0.0_dp |
247 |
< |
real(kind=dp) :: actualCutoff = 0.0_dp |
248 |
< |
integer, intent(out) :: stat |
249 |
< |
integer :: nAtypes |
250 |
< |
integer :: myStatus |
243 |
> |
integer, intent(out), optional :: stat |
244 |
> |
logical :: i_is_LJ |
245 |
> |
logical :: i_is_Elect |
246 |
> |
logical :: i_is_Sticky |
247 |
> |
logical :: i_is_StickyP |
248 |
> |
logical :: i_is_GB |
249 |
> |
logical :: i_is_EAM |
250 |
> |
logical :: i_is_Shape |
251 |
|
|
252 |
< |
stat = 0 |
253 |
< |
if (.not. haveInteractionMap) then |
254 |
< |
|
255 |
< |
call createInteractionMap(myStatus) |
252 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
253 |
> |
integer :: n_in_i |
254 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut |
255 |
> |
real(kind=dp) :: biggestAtypeCutoff |
256 |
|
|
257 |
+ |
stat = 0 |
258 |
+ |
if (.not. haveInteractionHash) then |
259 |
+ |
call createInteractionHash(myStatus) |
260 |
|
if (myStatus .ne. 0) then |
261 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
261 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
262 |
|
stat = -1 |
263 |
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return |
264 |
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endif |
265 |
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endif |
266 |
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|
267 |
|
nAtypes = getSize(atypes) |
268 |
< |
!! If we pass a default rcut, set all atypes to that cutoff distance |
269 |
< |
if(present(defaultRList)) then |
270 |
< |
InteractionMap(:,:)%rCut = defaultRCut |
271 |
< |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
272 |
< |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
273 |
< |
haveRlist = .true. |
274 |
< |
return |
275 |
< |
end if |
276 |
< |
|
277 |
< |
do map_i = 1,nAtypes |
294 |
< |
do map_j = map_i,nAtypes |
295 |
< |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
268 |
> |
|
269 |
> |
do i = 1, nAtypes |
270 |
> |
if (SimHasAtype(i)) then |
271 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
272 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
273 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
274 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
275 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
276 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
277 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
278 |
|
|
279 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
280 |
< |
! thisRCut = getLJCutOff(map_i,map_j) |
281 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
279 |
> |
if (i_is_LJ) then |
280 |
> |
thisRcut = getSigma(i) * 2.5_dp |
281 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
282 |
|
endif |
283 |
< |
|
284 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
285 |
< |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
304 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
283 |
> |
if (i_is_Elect) then |
284 |
> |
thisRcut = defaultRcut |
285 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
286 |
|
endif |
287 |
+ |
if (i_is_Sticky) then |
288 |
+ |
thisRcut = getStickyCut(i) |
289 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
290 |
+ |
endif |
291 |
+ |
if (i_is_StickyP) then |
292 |
+ |
thisRcut = getStickyPowerCut(i) |
293 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
294 |
+ |
endif |
295 |
+ |
if (i_is_GB) then |
296 |
+ |
thisRcut = getGayBerneCut(i) |
297 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
298 |
+ |
endif |
299 |
+ |
if (i_is_EAM) then |
300 |
+ |
thisRcut = getEAMCut(i) |
301 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
302 |
+ |
endif |
303 |
+ |
if (i_is_Shape) then |
304 |
+ |
thisRcut = getShapeCut(i) |
305 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
306 |
+ |
endif |
307 |
|
|
308 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
309 |
< |
! thisRCut = getStickyCutOff(map_i,map_j) |
310 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
311 |
< |
endif |
312 |
< |
|
312 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
313 |
< |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
314 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
315 |
< |
endif |
316 |
< |
|
317 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
318 |
< |
! thisRCut = getGayberneCutOff(map_i,map_j) |
319 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
320 |
< |
endif |
321 |
< |
|
322 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
323 |
< |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
324 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
325 |
< |
endif |
326 |
< |
|
327 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
328 |
< |
! thisRCut = getEAMCutOff(map_i,map_j) |
329 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
330 |
< |
endif |
331 |
< |
|
332 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
333 |
< |
! thisRCut = getShapeCutOff(map_i,map_j) |
334 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
335 |
< |
endif |
336 |
< |
|
337 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
338 |
< |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
339 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
340 |
< |
endif |
341 |
< |
InteractionMap(map_i, map_j)%rCut = actualCutoff |
342 |
< |
InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff |
343 |
< |
InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2 |
344 |
< |
|
345 |
< |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
346 |
< |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
347 |
< |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
348 |
< |
end do |
349 |
< |
end do |
350 |
< |
! now the groups |
308 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
309 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
310 |
> |
endif |
311 |
> |
endif |
312 |
> |
enddo |
313 |
|
|
314 |
+ |
istart = 1 |
315 |
+ |
#ifdef IS_MPI |
316 |
+ |
iend = nGroupsInRow |
317 |
+ |
#else |
318 |
+ |
iend = nGroups |
319 |
+ |
#endif |
320 |
+ |
outer: do i = istart, iend |
321 |
+ |
|
322 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
323 |
+ |
|
324 |
+ |
#ifdef IS_MPI |
325 |
+ |
jstart = 1 |
326 |
+ |
jend = nGroupsInCol |
327 |
+ |
#else |
328 |
+ |
jstart = i+1 |
329 |
+ |
jend = nGroups |
330 |
+ |
#endif |
331 |
+ |
|
332 |
+ |
|
333 |
+ |
|
334 |
+ |
|
335 |
+ |
|
336 |
+ |
|
337 |
+ |
enddo outer |
338 |
+ |
|
339 |
+ |
haveGtypeCutoffMap = .true. |
340 |
+ |
end subroutine createGtypeCutoffMap |
341 |
+ |
|
342 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
343 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
344 |
+ |
integer, intent(in) :: cutPolicy |
345 |
|
|
346 |
+ |
defaultRcut = defRcut |
347 |
+ |
defaultRsw = defRsw |
348 |
+ |
defaultRlist = defRlist |
349 |
+ |
cutoffPolicy = cutPolicy |
350 |
+ |
end subroutine setDefaultCutoffs |
351 |
|
|
352 |
< |
haveRlist = .true. |
355 |
< |
end subroutine createRcuts |
352 |
> |
subroutine setCutoffPolicy(cutPolicy) |
353 |
|
|
354 |
+ |
integer, intent(in) :: cutPolicy |
355 |
+ |
cutoffPolicy = cutPolicy |
356 |
+ |
call createGtypeCutoffMap() |
357 |
|
|
358 |
< |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
359 |
< |
!!$ subroutine setRlistDF( this_rlist ) |
360 |
< |
!!$ |
361 |
< |
!!$ real(kind=dp) :: this_rlist |
362 |
< |
!!$ |
363 |
< |
!!$ rlist = this_rlist |
364 |
< |
!!$ rlistsq = rlist * rlist |
365 |
< |
!!$ |
366 |
< |
!!$ haveRlist = .true. |
367 |
< |
!!$ |
368 |
< |
!!$ end subroutine setRlistDF |
369 |
< |
|
370 |
< |
|
358 |
> |
end subroutine setCutoffPolicy |
359 |
> |
|
360 |
> |
|
361 |
|
subroutine setSimVariables() |
362 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
373 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
374 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
375 |
– |
SIM_uses_Charges = SimUsesCharges() |
376 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
377 |
– |
SIM_uses_Sticky = SimUsesSticky() |
378 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
379 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
363 |
|
SIM_uses_EAM = SimUsesEAM() |
381 |
– |
SIM_uses_Shapes = SimUsesShapes() |
382 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
364 |
|
SIM_uses_RF = SimUsesRF() |
365 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
366 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
378 |
|
|
379 |
|
error = 0 |
380 |
|
|
381 |
< |
if (.not. haveInteractionMap) then |
401 |
< |
|
381 |
> |
if (.not. haveInteractionHash) then |
382 |
|
myStatus = 0 |
383 |
< |
call createInteractionMap(myStatus) |
404 |
< |
|
383 |
> |
call createInteractionHash(myStatus) |
384 |
|
if (myStatus .ne. 0) then |
385 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
385 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
386 |
|
error = -1 |
387 |
|
return |
388 |
|
endif |
389 |
|
endif |
390 |
|
|
391 |
+ |
if (.not. haveGtypeCutoffMap) then |
392 |
+ |
myStatus = 0 |
393 |
+ |
call createGtypeCutoffMap(myStatus) |
394 |
+ |
if (myStatus .ne. 0) then |
395 |
+ |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
396 |
+ |
error = -1 |
397 |
+ |
return |
398 |
+ |
endif |
399 |
+ |
endif |
400 |
+ |
|
401 |
|
if (.not. haveSIMvariables) then |
402 |
|
call setSimVariables() |
403 |
|
endif |
453 |
|
!! interactions are used by the force field. |
454 |
|
|
455 |
|
FF_uses_DirectionalAtoms = .false. |
467 |
– |
FF_uses_LennardJones = .false. |
468 |
– |
FF_uses_Electrostatics = .false. |
469 |
– |
FF_uses_Charges = .false. |
456 |
|
FF_uses_Dipoles = .false. |
471 |
– |
FF_uses_Sticky = .false. |
472 |
– |
FF_uses_StickyPower = .false. |
457 |
|
FF_uses_GayBerne = .false. |
458 |
|
FF_uses_EAM = .false. |
475 |
– |
FF_uses_Shapes = .false. |
476 |
– |
FF_uses_FLARB = .false. |
459 |
|
|
460 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
461 |
|
nMatches, MatchList) |
462 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
463 |
|
|
482 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
483 |
– |
nMatches, MatchList) |
484 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
485 |
– |
|
486 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
487 |
– |
nMatches, MatchList) |
488 |
– |
if (nMatches .gt. 0) then |
489 |
– |
FF_uses_Electrostatics = .true. |
490 |
– |
endif |
491 |
– |
|
492 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
493 |
– |
nMatches, MatchList) |
494 |
– |
if (nMatches .gt. 0) then |
495 |
– |
FF_uses_Charges = .true. |
496 |
– |
FF_uses_Electrostatics = .true. |
497 |
– |
endif |
498 |
– |
|
464 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
465 |
|
nMatches, MatchList) |
466 |
< |
if (nMatches .gt. 0) then |
502 |
< |
FF_uses_Dipoles = .true. |
503 |
< |
FF_uses_Electrostatics = .true. |
504 |
< |
FF_uses_DirectionalAtoms = .true. |
505 |
< |
endif |
506 |
< |
|
507 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
508 |
< |
nMatches, MatchList) |
509 |
< |
if (nMatches .gt. 0) then |
510 |
< |
FF_uses_Quadrupoles = .true. |
511 |
< |
FF_uses_Electrostatics = .true. |
512 |
< |
FF_uses_DirectionalAtoms = .true. |
513 |
< |
endif |
514 |
< |
|
515 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
516 |
< |
MatchList) |
517 |
< |
if (nMatches .gt. 0) then |
518 |
< |
FF_uses_Sticky = .true. |
519 |
< |
FF_uses_DirectionalAtoms = .true. |
520 |
< |
endif |
521 |
< |
|
522 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
523 |
< |
MatchList) |
524 |
< |
if (nMatches .gt. 0) then |
525 |
< |
FF_uses_StickyPower = .true. |
526 |
< |
FF_uses_DirectionalAtoms = .true. |
527 |
< |
endif |
466 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
467 |
|
|
468 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
469 |
|
nMatches, MatchList) |
470 |
< |
if (nMatches .gt. 0) then |
532 |
< |
FF_uses_GayBerne = .true. |
533 |
< |
FF_uses_DirectionalAtoms = .true. |
534 |
< |
endif |
470 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
471 |
|
|
472 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
473 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
474 |
|
|
539 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
540 |
– |
nMatches, MatchList) |
541 |
– |
if (nMatches .gt. 0) then |
542 |
– |
FF_uses_Shapes = .true. |
543 |
– |
FF_uses_DirectionalAtoms = .true. |
544 |
– |
endif |
475 |
|
|
546 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
547 |
– |
nMatches, MatchList) |
548 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
549 |
– |
|
550 |
– |
!! Assume sanity (for the sake of argument) |
476 |
|
haveSaneForceField = .true. |
477 |
|
|
478 |
|
!! check to make sure the FF_uses_RF setting makes sense |
479 |
|
|
480 |
< |
if (FF_uses_dipoles) then |
480 |
> |
if (FF_uses_Dipoles) then |
481 |
|
if (FF_uses_RF) then |
482 |
|
dielect = getDielect() |
483 |
|
call initialize_rf(dielect) |
491 |
|
endif |
492 |
|
endif |
493 |
|
|
569 |
– |
!sticky module does not contain check_sticky_FF anymore |
570 |
– |
!if (FF_uses_sticky) then |
571 |
– |
! call check_sticky_FF(my_status) |
572 |
– |
! if (my_status /= 0) then |
573 |
– |
! thisStat = -1 |
574 |
– |
! haveSaneForceField = .false. |
575 |
– |
! return |
576 |
– |
! end if |
577 |
– |
!endif |
578 |
– |
|
494 |
|
if (FF_uses_EAM) then |
495 |
|
call init_EAM_FF(my_status) |
496 |
|
if (my_status /= 0) then |
510 |
|
endif |
511 |
|
endif |
512 |
|
|
598 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
599 |
– |
endif |
600 |
– |
|
513 |
|
if (.not. haveNeighborList) then |
514 |
|
!! Create neighbor lists |
515 |
|
call expandNeighborList(nLocal, my_status) |
573 |
|
integer :: localError |
574 |
|
integer :: propPack_i, propPack_j |
575 |
|
integer :: loopStart, loopEnd, loop |
576 |
< |
integer :: iMap |
576 |
> |
integer :: iHash |
577 |
|
real(kind=dp) :: listSkin = 1.0 |
578 |
|
|
579 |
|
!! initialize local variables |
664 |
|
iend = nGroups - 1 |
665 |
|
#endif |
666 |
|
outer: do i = istart, iend |
755 |
– |
|
756 |
– |
#ifdef IS_MPI |
757 |
– |
me_i = atid_row(i) |
758 |
– |
#else |
759 |
– |
me_i = atid(i) |
760 |
– |
#endif |
667 |
|
|
668 |
|
if (update_nlist) point(i) = nlist + 1 |
669 |
|
|
701 |
|
q_group(:,j), d_grp, rgrpsq) |
702 |
|
#endif |
703 |
|
|
704 |
< |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
704 |
> |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
705 |
|
if (update_nlist) then |
706 |
|
nlist = nlist + 1 |
707 |
|
|
919 |
|
#else |
920 |
|
me_i = atid(i) |
921 |
|
#endif |
922 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
922 |
> |
iHash = InteractionHash(me_i,me_j) |
923 |
|
|
924 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
924 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
925 |
|
|
926 |
|
mu_i = getDipoleMoment(me_i) |
927 |
|
|
988 |
|
real ( kind = dp ) :: ebalance |
989 |
|
integer :: me_i, me_j |
990 |
|
|
991 |
< |
integer :: iMap |
991 |
> |
integer :: iHash |
992 |
|
|
993 |
|
r = sqrt(rijsq) |
994 |
|
vpair = 0.0d0 |
1002 |
|
me_j = atid(j) |
1003 |
|
#endif |
1004 |
|
|
1005 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1005 |
> |
iHash = InteractionHash(me_i, me_j) |
1006 |
|
|
1007 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1007 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1008 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1009 |
|
endif |
1010 |
|
|
1011 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1011 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1012 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1013 |
|
pot, eFrame, f, t, do_pot) |
1014 |
|
|
1021 |
|
|
1022 |
|
endif |
1023 |
|
|
1024 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1024 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1025 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1026 |
|
pot, A, f, t, do_pot) |
1027 |
|
endif |
1028 |
|
|
1029 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1029 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1030 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1031 |
|
pot, A, f, t, do_pot) |
1032 |
|
endif |
1033 |
|
|
1034 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1034 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1035 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1036 |
|
pot, A, f, t, do_pot) |
1037 |
|
endif |
1038 |
|
|
1039 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1039 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1040 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1041 |
|
! pot, A, f, t, do_pot) |
1042 |
|
endif |
1043 |
|
|
1044 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1044 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1045 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1046 |
|
do_pot) |
1047 |
|
endif |
1048 |
|
|
1049 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1049 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1050 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1051 |
|
pot, A, f, t, do_pot) |
1052 |
|
endif |
1053 |
|
|
1054 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1054 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1055 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1056 |
|
pot, A, f, t, do_pot) |
1057 |
|
endif |
1073 |
|
real ( kind = dp ) :: r, rc |
1074 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1075 |
|
|
1076 |
< |
integer :: me_i, me_j, iMap |
1076 |
> |
integer :: me_i, me_j, iHash |
1077 |
|
|
1078 |
|
#ifdef IS_MPI |
1079 |
|
me_i = atid_row(i) |
1083 |
|
me_j = atid(j) |
1084 |
|
#endif |
1085 |
|
|
1086 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1086 |
> |
iHash = InteractionHash(me_i, me_j) |
1087 |
|
|
1088 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1088 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1089 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1090 |
|
endif |
1091 |
|
|
1282 |
|
|
1283 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1284 |
|
logical :: doesit |
1285 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1380 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1381 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1285 |
> |
doesit = FF_uses_DirectionalAtoms |
1286 |
|
end function FF_UsesDirectionalAtoms |
1287 |
|
|
1288 |
|
function FF_RequiresPrepairCalc() result(doesit) |