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 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $ |
49 |
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50 |
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51 |
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module doForces |
73 |
|
|
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
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|
79 |
+ |
|
80 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
81 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
82 |
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|
81 |
– |
logical, save :: haveRlist = .false. |
83 |
|
logical, save :: haveNeighborList = .false. |
84 |
|
logical, save :: haveSIMvariables = .false. |
84 |
– |
logical, save :: havePropertyMap = .false. |
85 |
|
logical, save :: haveSaneForceField = .false. |
86 |
+ |
logical, save :: haveInteractionHash = .false. |
87 |
+ |
logical, save :: haveGtypeCutoffMap = .false. |
88 |
+ |
logical, save :: haveRlist = .false. |
89 |
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|
90 |
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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 |
91 |
|
logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
92 |
|
logical, save :: FF_uses_GayBerne |
93 |
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logical, save :: FF_uses_EAM |
97 |
– |
logical, save :: FF_uses_Shapes |
98 |
– |
logical, save :: FF_uses_FLARB |
94 |
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logical, save :: FF_uses_RF |
95 |
|
|
96 |
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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 |
97 |
|
logical, save :: SIM_uses_EAM |
111 |
– |
logical, save :: SIM_uses_Shapes |
112 |
– |
logical, save :: SIM_uses_FLARB |
98 |
|
logical, save :: SIM_uses_RF |
99 |
|
logical, save :: SIM_requires_postpair_calc |
100 |
|
logical, save :: SIM_requires_prepair_calc |
101 |
|
logical, save :: SIM_uses_PBC |
117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
102 |
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|
103 |
< |
!!!GO AWAY--------- |
120 |
< |
!!!!!real(kind=dp), save :: rlist, rlistsq |
103 |
> |
integer, save :: corrMethod |
104 |
|
|
105 |
|
public :: init_FF |
106 |
+ |
public :: setDefaultCutoffs |
107 |
|
public :: do_force_loop |
108 |
< |
! public :: setRlistDF |
108 |
> |
public :: createInteractionHash |
109 |
> |
public :: createGtypeCutoffMap |
110 |
> |
public :: getStickyCut |
111 |
> |
public :: getStickyPowerCut |
112 |
> |
public :: getGayBerneCut |
113 |
> |
public :: getEAMCut |
114 |
> |
public :: getShapeCut |
115 |
|
|
116 |
|
#ifdef PROFILE |
117 |
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public :: getforcetime |
119 |
|
real :: forceTimeInitial, forceTimeFinal |
120 |
|
integer :: nLoops |
121 |
|
#endif |
132 |
– |
|
133 |
– |
type :: Properties |
134 |
– |
logical :: is_Directional = .false. |
135 |
– |
logical :: is_LennardJones = .false. |
136 |
– |
logical :: is_Electrostatic = .false. |
137 |
– |
logical :: is_Charge = .false. |
138 |
– |
logical :: is_Dipole = .false. |
139 |
– |
logical :: is_Quadrupole = .false. |
140 |
– |
logical :: is_Sticky = .false. |
141 |
– |
logical :: is_StickyPower = .false. |
142 |
– |
logical :: is_GayBerne = .false. |
143 |
– |
logical :: is_EAM = .false. |
144 |
– |
logical :: is_Shape = .false. |
145 |
– |
logical :: is_FLARB = .false. |
146 |
– |
end type Properties |
147 |
– |
|
148 |
– |
type(Properties), dimension(:),allocatable :: PropertyMap |
149 |
– |
|
150 |
– |
|
122 |
|
|
123 |
< |
type, public :: Interaction |
124 |
< |
integer :: InteractionHash |
125 |
< |
real(kind=dp) :: rCut |
126 |
< |
end type Interaction |
127 |
< |
|
128 |
< |
type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
129 |
< |
|
130 |
< |
!public :: addInteraction |
131 |
< |
!public :: setInteractionHash |
132 |
< |
!public :: getInteractionHash |
133 |
< |
public :: createInteractionMap |
123 |
> |
!! Variables for cutoff mapping and interaction mapping |
124 |
> |
! Bit hash to determine pair-pair interactions. |
125 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
126 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
127 |
> |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
128 |
> |
integer, dimension(:), allocatable :: groupToGtype |
129 |
> |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
130 |
> |
type ::gtypeCutoffs |
131 |
> |
real(kind=dp) :: rcut |
132 |
> |
real(kind=dp) :: rcutsq |
133 |
> |
real(kind=dp) :: rlistsq |
134 |
> |
end type gtypeCutoffs |
135 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
|
|
137 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
138 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
+ |
|
140 |
|
contains |
141 |
|
|
142 |
< |
|
167 |
< |
subroutine createInteractionMap(status) |
142 |
> |
subroutine createInteractionHash(status) |
143 |
|
integer :: nAtypes |
144 |
< |
integer :: status |
144 |
> |
integer, intent(out) :: status |
145 |
|
integer :: i |
146 |
|
integer :: j |
147 |
< |
integer :: ihash |
148 |
< |
real(kind=dp) :: myRcut |
174 |
< |
! Test Types |
147 |
> |
integer :: iHash |
148 |
> |
!! Test Types |
149 |
|
logical :: i_is_LJ |
150 |
|
logical :: i_is_Elect |
151 |
|
logical :: i_is_Sticky |
160 |
|
logical :: j_is_GB |
161 |
|
logical :: j_is_EAM |
162 |
|
logical :: j_is_Shape |
163 |
< |
|
164 |
< |
|
163 |
> |
real(kind=dp) :: myRcut |
164 |
> |
|
165 |
> |
status = 0 |
166 |
> |
|
167 |
|
if (.not. associated(atypes)) then |
168 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
168 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
169 |
|
status = -1 |
170 |
|
return |
171 |
|
endif |
177 |
|
return |
178 |
|
end if |
179 |
|
|
180 |
< |
if (.not. allocated(InteractionMap)) then |
181 |
< |
allocate(InteractionMap(nAtypes,nAtypes)) |
180 |
> |
if (.not. allocated(InteractionHash)) then |
181 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
182 |
|
endif |
183 |
+ |
|
184 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
185 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
186 |
+ |
endif |
187 |
|
|
188 |
|
do i = 1, nAtypes |
189 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
208 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
209 |
|
|
210 |
|
if (i_is_LJ .and. j_is_LJ) then |
211 |
< |
iHash = ior(iHash, LJ_PAIR) |
212 |
< |
|
211 |
> |
iHash = ior(iHash, LJ_PAIR) |
212 |
> |
endif |
213 |
> |
|
214 |
> |
if (i_is_Elect .and. j_is_Elect) then |
215 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
216 |
> |
endif |
217 |
> |
|
218 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
219 |
> |
iHash = ior(iHash, STICKY_PAIR) |
220 |
> |
endif |
221 |
|
|
222 |
+ |
if (i_is_StickyP .and. j_is_StickyP) then |
223 |
+ |
iHash = ior(iHash, STICKYPOWER_PAIR) |
224 |
+ |
endif |
225 |
|
|
226 |
+ |
if (i_is_EAM .and. j_is_EAM) then |
227 |
+ |
iHash = ior(iHash, EAM_PAIR) |
228 |
|
endif |
229 |
|
|
237 |
– |
|
238 |
– |
|
239 |
– |
if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR) |
240 |
– |
if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR) |
241 |
– |
if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR) |
242 |
– |
|
243 |
– |
if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
244 |
– |
|
230 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
231 |
|
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
232 |
|
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
236 |
|
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
237 |
|
|
238 |
|
|
239 |
< |
InteractionMap(i,j)%InteractionHash = iHash |
240 |
< |
InteractionMap(j,i)%InteractionHash = iHash |
239 |
> |
InteractionHash(i,j) = iHash |
240 |
> |
InteractionHash(j,i) = iHash |
241 |
|
|
242 |
|
end do |
243 |
|
|
244 |
|
end do |
260 |
– |
end subroutine createInteractionMap |
245 |
|
|
246 |
+ |
haveInteractionHash = .true. |
247 |
+ |
end subroutine createInteractionHash |
248 |
|
|
249 |
+ |
subroutine createGtypeCutoffMap(stat) |
250 |
|
|
251 |
< |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
252 |
< |
!!$ subroutine setRlistDF( this_rlist ) |
253 |
< |
!!$ |
254 |
< |
!!$ real(kind=dp) :: this_rlist |
255 |
< |
!!$ |
256 |
< |
!!$ rlist = this_rlist |
257 |
< |
!!$ rlistsq = rlist * rlist |
258 |
< |
!!$ |
272 |
< |
!!$ haveRlist = .true. |
273 |
< |
!!$ |
274 |
< |
!!$ end subroutine setRlistDF |
251 |
> |
integer, intent(out), optional :: stat |
252 |
> |
logical :: i_is_LJ |
253 |
> |
logical :: i_is_Elect |
254 |
> |
logical :: i_is_Sticky |
255 |
> |
logical :: i_is_StickyP |
256 |
> |
logical :: i_is_GB |
257 |
> |
logical :: i_is_EAM |
258 |
> |
logical :: i_is_Shape |
259 |
|
|
260 |
< |
subroutine createPropertyMap(status) |
261 |
< |
integer :: nAtypes |
262 |
< |
integer :: status |
263 |
< |
integer :: i |
280 |
< |
logical :: thisProperty |
281 |
< |
real (kind=DP) :: thisDPproperty |
260 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
261 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
262 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
263 |
> |
real(kind=dp) :: biggestAtypeCutoff |
264 |
|
|
265 |
< |
status = 0 |
266 |
< |
|
267 |
< |
nAtypes = getSize(atypes) |
268 |
< |
|
269 |
< |
if (nAtypes == 0) then |
270 |
< |
status = -1 |
271 |
< |
return |
272 |
< |
end if |
291 |
< |
|
292 |
< |
if (.not. allocated(PropertyMap)) then |
293 |
< |
allocate(PropertyMap(nAtypes)) |
265 |
> |
stat = 0 |
266 |
> |
if (.not. haveInteractionHash) then |
267 |
> |
call createInteractionHash(myStatus) |
268 |
> |
if (myStatus .ne. 0) then |
269 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
270 |
> |
stat = -1 |
271 |
> |
return |
272 |
> |
endif |
273 |
|
endif |
274 |
|
|
275 |
+ |
nAtypes = getSize(atypes) |
276 |
+ |
|
277 |
|
do i = 1, nAtypes |
278 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
279 |
< |
PropertyMap(i)%is_Directional = thisProperty |
278 |
> |
if (SimHasAtype(i)) then |
279 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
280 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
281 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
282 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
283 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
284 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
285 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
286 |
> |
|
287 |
> |
if (i_is_LJ) then |
288 |
> |
thisRcut = getSigma(i) * 2.5_dp |
289 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
290 |
> |
endif |
291 |
> |
if (i_is_Elect) then |
292 |
> |
thisRcut = defaultRcut |
293 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
294 |
> |
endif |
295 |
> |
if (i_is_Sticky) then |
296 |
> |
thisRcut = getStickyCut(i) |
297 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
298 |
> |
endif |
299 |
> |
if (i_is_StickyP) then |
300 |
> |
thisRcut = getStickyPowerCut(i) |
301 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
302 |
> |
endif |
303 |
> |
if (i_is_GB) then |
304 |
> |
thisRcut = getGayBerneCut(i) |
305 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
306 |
> |
endif |
307 |
> |
if (i_is_EAM) then |
308 |
> |
thisRcut = getEAMCut(i) |
309 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
310 |
> |
endif |
311 |
> |
if (i_is_Shape) then |
312 |
> |
thisRcut = getShapeCut(i) |
313 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
314 |
> |
endif |
315 |
> |
|
316 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
317 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
318 |
> |
endif |
319 |
> |
endif |
320 |
> |
enddo |
321 |
> |
|
322 |
> |
nGroupTypes = 0 |
323 |
> |
|
324 |
> |
istart = 1 |
325 |
> |
#ifdef IS_MPI |
326 |
> |
iend = nGroupsInRow |
327 |
> |
#else |
328 |
> |
iend = nGroups |
329 |
> |
#endif |
330 |
|
|
331 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
332 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
333 |
< |
|
334 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
335 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
336 |
< |
|
337 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
338 |
< |
PropertyMap(i)%is_Charge = thisProperty |
339 |
< |
|
340 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
341 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
342 |
< |
|
343 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
344 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
345 |
< |
|
346 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
347 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
348 |
< |
|
349 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
350 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
351 |
< |
|
352 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
353 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
354 |
< |
|
355 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
356 |
< |
PropertyMap(i)%is_EAM = thisProperty |
357 |
< |
|
358 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
359 |
< |
PropertyMap(i)%is_Shape = thisProperty |
360 |
< |
|
361 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
362 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
363 |
< |
end do |
364 |
< |
|
365 |
< |
havePropertyMap = .true. |
366 |
< |
|
367 |
< |
end subroutine createPropertyMap |
331 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
332 |
> |
|
333 |
> |
!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes |
334 |
> |
!! present in this group. We also create gtypes at this point. |
335 |
> |
tol = 1.0d-6 |
336 |
> |
|
337 |
> |
do i = istart, iend |
338 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
339 |
> |
groupMaxCutoff(i) = 0.0_dp |
340 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
341 |
> |
atom1 = groupListRow(ia) |
342 |
> |
#ifdef IS_MPI |
343 |
> |
me_i = atid_row(atom1) |
344 |
> |
#else |
345 |
> |
me_i = atid(atom1) |
346 |
> |
#endif |
347 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
348 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
349 |
> |
endif |
350 |
> |
enddo |
351 |
> |
if (nGroupTypes.eq.0) then |
352 |
> |
nGroupTypes = nGroupTypes + 1 |
353 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
354 |
> |
groupToGtype(i) = nGroupTypes |
355 |
> |
else |
356 |
> |
do g = 1, nGroupTypes |
357 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
358 |
> |
nGroupTypes = nGroupTypes + 1 |
359 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
360 |
> |
groupToGtype(i) = nGroupTypes |
361 |
> |
else |
362 |
> |
groupToGtype(i) = g |
363 |
> |
endif |
364 |
> |
enddo |
365 |
> |
endif |
366 |
> |
enddo |
367 |
> |
|
368 |
> |
!! allocate the gtypeCutoffMap here. |
369 |
|
|
370 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
371 |
+ |
!! map between groups of two types |
372 |
+ |
|
373 |
+ |
do i = 1, nGroupTypes |
374 |
+ |
do j = 1, nGroupTypes |
375 |
+ |
|
376 |
+ |
select case(cutoffPolicy) |
377 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
378 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
379 |
+ |
case(MIX_CUTOFF_POLICY) |
380 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
381 |
+ |
case(MAX_CUTOFF_POLICY) |
382 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
383 |
+ |
case default |
384 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
385 |
+ |
return |
386 |
+ |
end select |
387 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
388 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
389 |
+ |
skin = defaultRlist - defaultRcut |
390 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
391 |
+ |
enddo |
392 |
+ |
enddo |
393 |
+ |
|
394 |
+ |
haveGtypeCutoffMap = .true. |
395 |
+ |
end subroutine createGtypeCutoffMap |
396 |
+ |
|
397 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
398 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
399 |
+ |
integer, intent(in) :: cutPolicy |
400 |
+ |
|
401 |
+ |
defaultRcut = defRcut |
402 |
+ |
defaultRsw = defRsw |
403 |
+ |
defaultRlist = defRlist |
404 |
+ |
cutoffPolicy = cutPolicy |
405 |
+ |
end subroutine setDefaultCutoffs |
406 |
+ |
|
407 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
408 |
+ |
|
409 |
+ |
integer, intent(in) :: cutPolicy |
410 |
+ |
cutoffPolicy = cutPolicy |
411 |
+ |
call createGtypeCutoffMap() |
412 |
+ |
|
413 |
+ |
end subroutine setCutoffPolicy |
414 |
+ |
|
415 |
+ |
|
416 |
|
subroutine setSimVariables() |
417 |
|
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() |
418 |
|
SIM_uses_EAM = SimUsesEAM() |
348 |
– |
SIM_uses_Shapes = SimUsesShapes() |
349 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
419 |
|
SIM_uses_RF = SimUsesRF() |
420 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
421 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
433 |
|
|
434 |
|
error = 0 |
435 |
|
|
436 |
< |
if (.not. havePropertyMap) then |
436 |
> |
if (.not. haveInteractionHash) then |
437 |
> |
myStatus = 0 |
438 |
> |
call createInteractionHash(myStatus) |
439 |
> |
if (myStatus .ne. 0) then |
440 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
441 |
> |
error = -1 |
442 |
> |
return |
443 |
> |
endif |
444 |
> |
endif |
445 |
|
|
446 |
< |
myStatus = 0 |
447 |
< |
|
448 |
< |
call createPropertyMap(myStatus) |
372 |
< |
|
446 |
> |
if (.not. haveGtypeCutoffMap) then |
447 |
> |
myStatus = 0 |
448 |
> |
call createGtypeCutoffMap(myStatus) |
449 |
|
if (myStatus .ne. 0) then |
450 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
450 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
451 |
|
error = -1 |
452 |
|
return |
453 |
|
endif |
486 |
|
end subroutine doReadyCheck |
487 |
|
|
488 |
|
|
489 |
< |
subroutine init_FF(use_RF_c, thisStat) |
489 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
490 |
|
|
491 |
< |
logical, intent(in) :: use_RF_c |
492 |
< |
|
491 |
> |
logical, intent(in) :: use_RF |
492 |
> |
logical, intent(in) :: use_UW |
493 |
> |
logical, intent(in) :: use_DW |
494 |
|
integer, intent(out) :: thisStat |
495 |
|
integer :: my_status, nMatches |
496 |
+ |
integer :: corrMethod |
497 |
|
integer, pointer :: MatchList(:) => null() |
498 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
499 |
|
|
501 |
|
thisStat = 0 |
502 |
|
|
503 |
|
!! Fortran's version of a cast: |
504 |
< |
FF_uses_RF = use_RF_c |
504 |
> |
FF_uses_RF = use_RF |
505 |
|
|
506 |
+ |
!! set the electrostatic correction method |
507 |
+ |
if (use_UW) then |
508 |
+ |
corrMethod = 1 |
509 |
+ |
elseif (use_DW) then |
510 |
+ |
corrMethod = 2 |
511 |
+ |
else |
512 |
+ |
corrMethod = 0 |
513 |
+ |
endif |
514 |
+ |
|
515 |
|
!! init_FF is called *after* all of the atom types have been |
516 |
|
!! defined in atype_module using the new_atype subroutine. |
517 |
|
!! |
519 |
|
!! interactions are used by the force field. |
520 |
|
|
521 |
|
FF_uses_DirectionalAtoms = .false. |
435 |
– |
FF_uses_LennardJones = .false. |
436 |
– |
FF_uses_Electrostatics = .false. |
437 |
– |
FF_uses_Charges = .false. |
522 |
|
FF_uses_Dipoles = .false. |
439 |
– |
FF_uses_Sticky = .false. |
440 |
– |
FF_uses_StickyPower = .false. |
523 |
|
FF_uses_GayBerne = .false. |
524 |
|
FF_uses_EAM = .false. |
443 |
– |
FF_uses_Shapes = .false. |
444 |
– |
FF_uses_FLARB = .false. |
525 |
|
|
526 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
527 |
|
nMatches, MatchList) |
528 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
529 |
|
|
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 |
– |
|
530 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
531 |
|
nMatches, MatchList) |
532 |
< |
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 |
532 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
533 |
|
|
534 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
535 |
|
nMatches, MatchList) |
536 |
< |
if (nMatches .gt. 0) then |
500 |
< |
FF_uses_GayBerne = .true. |
501 |
< |
FF_uses_DirectionalAtoms = .true. |
502 |
< |
endif |
536 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
537 |
|
|
538 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
539 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
540 |
|
|
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 |
541 |
|
|
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) |
542 |
|
haveSaneForceField = .true. |
543 |
|
|
544 |
|
!! check to make sure the FF_uses_RF setting makes sense |
545 |
|
|
546 |
< |
if (FF_uses_dipoles) then |
546 |
> |
if (FF_uses_Dipoles) then |
547 |
|
if (FF_uses_RF) then |
548 |
|
dielect = getDielect() |
549 |
|
call initialize_rf(dielect) |
557 |
|
endif |
558 |
|
endif |
559 |
|
|
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 |
– |
|
560 |
|
if (FF_uses_EAM) then |
561 |
|
call init_EAM_FF(my_status) |
562 |
|
if (my_status /= 0) then |
576 |
|
endif |
577 |
|
endif |
578 |
|
|
566 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
567 |
– |
endif |
568 |
– |
|
579 |
|
if (.not. haveNeighborList) then |
580 |
|
!! Create neighbor lists |
581 |
|
call expandNeighborList(nLocal, my_status) |
639 |
|
integer :: localError |
640 |
|
integer :: propPack_i, propPack_j |
641 |
|
integer :: loopStart, loopEnd, loop |
642 |
< |
|
642 |
> |
integer :: iHash |
643 |
|
real(kind=dp) :: listSkin = 1.0 |
644 |
|
|
645 |
|
!! initialize local variables |
758 |
|
endif |
759 |
|
|
760 |
|
#ifdef IS_MPI |
761 |
+ |
me_j = atid_col(j) |
762 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
763 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
764 |
|
#else |
765 |
+ |
me_j = atid(j) |
766 |
|
call get_interatomic_vector(q_group(:,i), & |
767 |
|
q_group(:,j), d_grp, rgrpsq) |
768 |
|
#endif |
769 |
|
|
770 |
< |
if (rgrpsq < rlistsq) then |
770 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
771 |
|
if (update_nlist) then |
772 |
|
nlist = nlist + 1 |
773 |
|
|
985 |
|
#else |
986 |
|
me_i = atid(i) |
987 |
|
#endif |
988 |
+ |
iHash = InteractionHash(me_i,me_j) |
989 |
+ |
|
990 |
+ |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
991 |
|
|
977 |
– |
if (PropertyMap(me_i)%is_Dipole) then |
978 |
– |
|
992 |
|
mu_i = getDipoleMoment(me_i) |
993 |
|
|
994 |
|
!! The reaction field needs to include a self contribution |
1054 |
|
real ( kind = dp ) :: ebalance |
1055 |
|
integer :: me_i, me_j |
1056 |
|
|
1057 |
< |
integer :: iMap |
1057 |
> |
integer :: iHash |
1058 |
|
|
1059 |
|
r = sqrt(rijsq) |
1060 |
|
vpair = 0.0d0 |
1068 |
|
me_j = atid(j) |
1069 |
|
#endif |
1070 |
|
|
1071 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1071 |
> |
iHash = InteractionHash(me_i, me_j) |
1072 |
|
|
1073 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1073 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1074 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1075 |
|
endif |
1076 |
|
|
1077 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1077 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1078 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1079 |
< |
pot, eFrame, f, t, do_pot) |
1079 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
1080 |
|
|
1081 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
1082 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
1083 |
< |
PropertyMap(me_j)%is_Dipole) then |
1084 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1085 |
< |
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 |
1081 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
1082 |
> |
|
1083 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
1084 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
1085 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1086 |
|
endif |
1087 |
+ |
|
1088 |
|
endif |
1089 |
|
|
1090 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1090 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1091 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1092 |
|
pot, A, f, t, do_pot) |
1093 |
|
endif |
1094 |
|
|
1095 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1095 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1096 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1097 |
|
pot, A, f, t, do_pot) |
1098 |
|
endif |
1099 |
|
|
1100 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1100 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1101 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1102 |
|
pot, A, f, t, do_pot) |
1103 |
|
endif |
1104 |
|
|
1105 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1106 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1107 |
< |
pot, A, f, t, do_pot) |
1105 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1106 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1107 |
> |
! pot, A, f, t, do_pot) |
1108 |
|
endif |
1109 |
|
|
1110 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1110 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1111 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1112 |
|
do_pot) |
1113 |
|
endif |
1114 |
|
|
1115 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1115 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1116 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1117 |
|
pot, A, f, t, do_pot) |
1118 |
|
endif |
1119 |
|
|
1120 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1120 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1121 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1122 |
|
pot, A, f, t, do_pot) |
1123 |
|
endif |
1139 |
|
real ( kind = dp ) :: r, rc |
1140 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1141 |
|
|
1142 |
< |
integer :: me_i, me_j, iMap |
1142 |
> |
integer :: me_i, me_j, iHash |
1143 |
|
|
1144 |
|
#ifdef IS_MPI |
1145 |
|
me_i = atid_row(i) |
1149 |
|
me_j = atid(j) |
1150 |
|
#endif |
1151 |
|
|
1152 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1152 |
> |
iHash = InteractionHash(me_i, me_j) |
1153 |
|
|
1154 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1154 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1155 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1156 |
|
endif |
1157 |
|
|
1348 |
|
|
1349 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1350 |
|
logical :: doesit |
1351 |
< |
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 |
1351 |
> |
doesit = FF_uses_DirectionalAtoms |
1352 |
|
end function FF_UsesDirectionalAtoms |
1353 |
|
|
1354 |
|
function FF_RequiresPrepairCalc() result(doesit) |