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 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $ |
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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 |
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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. |
85 |
|
logical, save :: haveSaneForceField = .false. |
86 |
+ |
logical, save :: haveInteractionHash = .false. |
87 |
+ |
logical, save :: haveGtypeCutoffMap = .false. |
88 |
+ |
logical, save :: haveRlist = .false. |
89 |
|
|
90 |
|
logical, save :: FF_uses_DirectionalAtoms |
87 |
– |
logical, save :: FF_uses_LennardJones |
88 |
– |
logical, save :: FF_uses_Electrostatics |
89 |
– |
logical, save :: FF_uses_Charges |
91 |
|
logical, save :: FF_uses_Dipoles |
91 |
– |
logical, save :: FF_uses_Quadrupoles |
92 |
– |
logical, save :: FF_uses_Sticky |
93 |
– |
logical, save :: FF_uses_StickyPower |
92 |
|
logical, save :: FF_uses_GayBerne |
93 |
|
logical, save :: FF_uses_EAM |
96 |
– |
logical, save :: FF_uses_Shapes |
97 |
– |
logical, save :: FF_uses_FLARB |
94 |
|
logical, save :: FF_uses_RF |
95 |
|
|
96 |
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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 |
97 |
|
logical, save :: SIM_uses_EAM |
110 |
– |
logical, save :: SIM_uses_Shapes |
111 |
– |
logical, save :: SIM_uses_FLARB |
98 |
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logical, save :: SIM_uses_RF |
99 |
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logical, save :: SIM_requires_postpair_calc |
100 |
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logical, save :: SIM_requires_prepair_calc |
101 |
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logical, save :: SIM_uses_PBC |
116 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
102 |
|
|
103 |
< |
!!!GO AWAY--------- |
119 |
< |
!!!!!real(kind=dp), save :: rlist, rlistsq |
103 |
> |
integer, save :: corrMethod |
104 |
|
|
105 |
|
public :: init_FF |
106 |
+ |
public :: setDefaultCutoffs |
107 |
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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 |
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#ifdef PROFILE |
117 |
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public :: getforcetime |
119 |
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real :: forceTimeInitial, forceTimeFinal |
120 |
|
integer :: nLoops |
121 |
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#endif |
131 |
– |
|
132 |
– |
type, public :: Interaction |
133 |
– |
integer :: InteractionHash |
134 |
– |
real(kind=dp) :: rCut |
135 |
– |
end type Interaction |
122 |
|
|
123 |
< |
type(Interaction), dimension(:,:),allocatable :: InteractionMap |
124 |
< |
|
125 |
< |
!public :: addInteraction |
126 |
< |
!public :: setInteractionHash |
127 |
< |
!public :: getInteractionHash |
128 |
< |
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 |
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|
140 |
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contains |
141 |
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|
142 |
< |
|
147 |
< |
subroutine createInteractionMap(status) |
142 |
> |
subroutine createInteractionHash(status) |
143 |
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integer :: nAtypes |
144 |
< |
integer :: status |
144 |
> |
integer, intent(out) :: status |
145 |
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integer :: i |
146 |
|
integer :: j |
147 |
< |
integer :: ihash |
148 |
< |
real(kind=dp) :: myRcut |
154 |
< |
! Test Types |
147 |
> |
integer :: iHash |
148 |
> |
!! Test Types |
149 |
|
logical :: i_is_LJ |
150 |
|
logical :: i_is_Elect |
151 |
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logical :: i_is_Sticky |
160 |
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logical :: j_is_GB |
161 |
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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 |
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status = -1 |
170 |
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return |
171 |
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endif |
177 |
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return |
178 |
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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 |
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|
188 |
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do i = 1, nAtypes |
189 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
236 |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
237 |
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|
238 |
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|
239 |
< |
InteractionMap(i,j)%InteractionHash = iHash |
240 |
< |
InteractionMap(j,i)%InteractionHash = iHash |
239 |
> |
InteractionHash(i,j) = iHash |
240 |
> |
InteractionHash(j,i) = iHash |
241 |
|
|
242 |
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end do |
243 |
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|
244 |
|
end do |
245 |
– |
end subroutine createInteractionMap |
245 |
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|
246 |
+ |
haveInteractionHash = .true. |
247 |
+ |
end subroutine createInteractionHash |
248 |
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|
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 |
< |
!!$ |
259 |
< |
!!$ haveRlist = .true. |
260 |
< |
!!$ |
261 |
< |
!!$ 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 |
> |
logical :: GtypeFound |
260 |
> |
|
261 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
262 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
263 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
264 |
> |
real(kind=dp) :: biggestAtypeCutoff |
265 |
> |
|
266 |
> |
stat = 0 |
267 |
> |
if (.not. haveInteractionHash) then |
268 |
> |
call createInteractionHash(myStatus) |
269 |
> |
if (myStatus .ne. 0) then |
270 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
271 |
> |
stat = -1 |
272 |
> |
return |
273 |
> |
endif |
274 |
> |
endif |
275 |
> |
|
276 |
> |
nAtypes = getSize(atypes) |
277 |
> |
|
278 |
> |
do i = 1, nAtypes |
279 |
> |
if (SimHasAtype(i)) then |
280 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
281 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
282 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
283 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
284 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
285 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
286 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
287 |
> |
|
288 |
> |
atypeMaxCutoff(i) = 0.0_dp |
289 |
> |
if (i_is_LJ) then |
290 |
> |
thisRcut = getSigma(i) * 2.5_dp |
291 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
292 |
> |
endif |
293 |
> |
if (i_is_Elect) then |
294 |
> |
thisRcut = defaultRcut |
295 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
296 |
> |
endif |
297 |
> |
if (i_is_Sticky) then |
298 |
> |
thisRcut = getStickyCut(i) |
299 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
300 |
> |
endif |
301 |
> |
if (i_is_StickyP) then |
302 |
> |
thisRcut = getStickyPowerCut(i) |
303 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
304 |
> |
endif |
305 |
> |
if (i_is_GB) then |
306 |
> |
thisRcut = getGayBerneCut(i) |
307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
> |
endif |
309 |
> |
if (i_is_EAM) then |
310 |
> |
thisRcut = getEAMCut(i) |
311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
> |
endif |
313 |
> |
if (i_is_Shape) then |
314 |
> |
thisRcut = getShapeCut(i) |
315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
> |
endif |
317 |
> |
|
318 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
319 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
320 |
> |
endif |
321 |
> |
endif |
322 |
> |
enddo |
323 |
> |
|
324 |
> |
nGroupTypes = 0 |
325 |
> |
|
326 |
> |
istart = 1 |
327 |
> |
#ifdef IS_MPI |
328 |
> |
iend = nGroupsInRow |
329 |
> |
#else |
330 |
> |
iend = nGroups |
331 |
> |
#endif |
332 |
> |
|
333 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
334 |
> |
if(.not.allocated(groupToGtype)) then |
335 |
> |
allocate(groupToGtype(iend)) |
336 |
> |
allocate(groupMaxCutoff(iend)) |
337 |
> |
allocate(gtypeMaxCutoff(iend)) |
338 |
> |
endif |
339 |
> |
!! first we do a single loop over the cutoff groups to find the |
340 |
> |
!! largest cutoff for any atypes present in this group. We also |
341 |
> |
!! create gtypes at this point. |
342 |
> |
|
343 |
> |
tol = 1.0d-6 |
344 |
> |
|
345 |
> |
do i = istart, iend |
346 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
347 |
> |
groupMaxCutoff(i) = 0.0_dp |
348 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
349 |
> |
atom1 = groupListRow(ia) |
350 |
> |
#ifdef IS_MPI |
351 |
> |
me_i = atid_row(atom1) |
352 |
> |
#else |
353 |
> |
me_i = atid(atom1) |
354 |
> |
#endif |
355 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
356 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
357 |
> |
endif |
358 |
> |
enddo |
359 |
> |
|
360 |
> |
if (nGroupTypes.eq.0) then |
361 |
> |
nGroupTypes = nGroupTypes + 1 |
362 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
363 |
> |
groupToGtype(i) = nGroupTypes |
364 |
> |
else |
365 |
> |
GtypeFound = .false. |
366 |
> |
do g = 1, nGroupTypes |
367 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
368 |
> |
groupToGtype(i) = g |
369 |
> |
GtypeFound = .true. |
370 |
> |
endif |
371 |
> |
enddo |
372 |
> |
if (.not.GtypeFound) then |
373 |
> |
nGroupTypes = nGroupTypes + 1 |
374 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
375 |
> |
groupToGtype(i) = nGroupTypes |
376 |
> |
endif |
377 |
> |
endif |
378 |
> |
enddo |
379 |
> |
|
380 |
> |
!! allocate the gtypeCutoffMap here. |
381 |
> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
382 |
> |
!! then we do a double loop over all the group TYPES to find the cutoff |
383 |
> |
!! map between groups of two types |
384 |
> |
|
385 |
> |
do i = 1, nGroupTypes |
386 |
> |
do j = 1, nGroupTypes |
387 |
> |
|
388 |
> |
select case(cutoffPolicy) |
389 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
390 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
391 |
> |
case(MIX_CUTOFF_POLICY) |
392 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
393 |
> |
case(MAX_CUTOFF_POLICY) |
394 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
395 |
> |
case default |
396 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
397 |
> |
return |
398 |
> |
end select |
399 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
400 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
401 |
> |
skin = defaultRlist - defaultRcut |
402 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
403 |
|
|
404 |
+ |
enddo |
405 |
+ |
enddo |
406 |
+ |
|
407 |
+ |
haveGtypeCutoffMap = .true. |
408 |
+ |
|
409 |
+ |
end subroutine createGtypeCutoffMap |
410 |
+ |
|
411 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
412 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
413 |
+ |
integer, intent(in) :: cutPolicy |
414 |
+ |
|
415 |
+ |
defaultRcut = defRcut |
416 |
+ |
defaultRsw = defRsw |
417 |
+ |
defaultRlist = defRlist |
418 |
+ |
cutoffPolicy = cutPolicy |
419 |
+ |
end subroutine setDefaultCutoffs |
420 |
+ |
|
421 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
422 |
|
|
423 |
+ |
integer, intent(in) :: cutPolicy |
424 |
+ |
cutoffPolicy = cutPolicy |
425 |
+ |
call createGtypeCutoffMap() |
426 |
+ |
|
427 |
+ |
end subroutine setCutoffPolicy |
428 |
+ |
|
429 |
+ |
|
430 |
|
subroutine setSimVariables() |
431 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
264 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
265 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
266 |
– |
SIM_uses_Charges = SimUsesCharges() |
267 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
268 |
– |
SIM_uses_Sticky = SimUsesSticky() |
269 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
270 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
432 |
|
SIM_uses_EAM = SimUsesEAM() |
272 |
– |
SIM_uses_Shapes = SimUsesShapes() |
273 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
433 |
|
SIM_uses_RF = SimUsesRF() |
434 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
435 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
447 |
|
|
448 |
|
error = 0 |
449 |
|
|
450 |
< |
if (.not. haveInteractionMap) then |
450 |
> |
if (.not. haveInteractionHash) then |
451 |
> |
myStatus = 0 |
452 |
> |
call createInteractionHash(myStatus) |
453 |
> |
if (myStatus .ne. 0) then |
454 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
455 |
> |
error = -1 |
456 |
> |
return |
457 |
> |
endif |
458 |
> |
endif |
459 |
|
|
460 |
< |
myStatus = 0 |
461 |
< |
|
462 |
< |
call createInteractionMap(myStatus) |
296 |
< |
|
460 |
> |
if (.not. haveGtypeCutoffMap) then |
461 |
> |
myStatus = 0 |
462 |
> |
call createGtypeCutoffMap(myStatus) |
463 |
|
if (myStatus .ne. 0) then |
464 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
464 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
465 |
|
error = -1 |
466 |
|
return |
467 |
|
endif |
471 |
|
call setSimVariables() |
472 |
|
endif |
473 |
|
|
474 |
< |
if (.not. haveRlist) then |
475 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
476 |
< |
error = -1 |
477 |
< |
return |
478 |
< |
endif |
474 |
> |
! if (.not. haveRlist) then |
475 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
476 |
> |
! error = -1 |
477 |
> |
! return |
478 |
> |
! endif |
479 |
|
|
480 |
|
if (.not. haveNeighborList) then |
481 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
500 |
|
end subroutine doReadyCheck |
501 |
|
|
502 |
|
|
503 |
< |
subroutine init_FF(use_RF_c, thisStat) |
503 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
504 |
|
|
505 |
< |
logical, intent(in) :: use_RF_c |
506 |
< |
|
505 |
> |
logical, intent(in) :: use_RF |
506 |
> |
logical, intent(in) :: use_UW |
507 |
> |
logical, intent(in) :: use_DW |
508 |
|
integer, intent(out) :: thisStat |
509 |
|
integer :: my_status, nMatches |
510 |
+ |
integer :: corrMethod |
511 |
|
integer, pointer :: MatchList(:) => null() |
512 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
513 |
|
|
515 |
|
thisStat = 0 |
516 |
|
|
517 |
|
!! Fortran's version of a cast: |
518 |
< |
FF_uses_RF = use_RF_c |
518 |
> |
FF_uses_RF = use_RF |
519 |
|
|
520 |
+ |
!! set the electrostatic correction method |
521 |
+ |
if (use_UW) then |
522 |
+ |
corrMethod = 1 |
523 |
+ |
elseif (use_DW) then |
524 |
+ |
corrMethod = 2 |
525 |
+ |
else |
526 |
+ |
corrMethod = 0 |
527 |
+ |
endif |
528 |
+ |
|
529 |
|
!! init_FF is called *after* all of the atom types have been |
530 |
|
!! defined in atype_module using the new_atype subroutine. |
531 |
|
!! |
533 |
|
!! interactions are used by the force field. |
534 |
|
|
535 |
|
FF_uses_DirectionalAtoms = .false. |
359 |
– |
FF_uses_LennardJones = .false. |
360 |
– |
FF_uses_Electrostatics = .false. |
361 |
– |
FF_uses_Charges = .false. |
536 |
|
FF_uses_Dipoles = .false. |
363 |
– |
FF_uses_Sticky = .false. |
364 |
– |
FF_uses_StickyPower = .false. |
537 |
|
FF_uses_GayBerne = .false. |
538 |
|
FF_uses_EAM = .false. |
367 |
– |
FF_uses_Shapes = .false. |
368 |
– |
FF_uses_FLARB = .false. |
539 |
|
|
540 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
541 |
|
nMatches, MatchList) |
542 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
543 |
|
|
374 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
375 |
– |
nMatches, MatchList) |
376 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
377 |
– |
|
378 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
379 |
– |
nMatches, MatchList) |
380 |
– |
if (nMatches .gt. 0) then |
381 |
– |
FF_uses_Electrostatics = .true. |
382 |
– |
endif |
383 |
– |
|
384 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
385 |
– |
nMatches, MatchList) |
386 |
– |
if (nMatches .gt. 0) then |
387 |
– |
FF_uses_Charges = .true. |
388 |
– |
FF_uses_Electrostatics = .true. |
389 |
– |
endif |
390 |
– |
|
544 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
545 |
|
nMatches, MatchList) |
546 |
< |
if (nMatches .gt. 0) then |
394 |
< |
FF_uses_Dipoles = .true. |
395 |
< |
FF_uses_Electrostatics = .true. |
396 |
< |
FF_uses_DirectionalAtoms = .true. |
397 |
< |
endif |
398 |
< |
|
399 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
400 |
< |
nMatches, MatchList) |
401 |
< |
if (nMatches .gt. 0) then |
402 |
< |
FF_uses_Quadrupoles = .true. |
403 |
< |
FF_uses_Electrostatics = .true. |
404 |
< |
FF_uses_DirectionalAtoms = .true. |
405 |
< |
endif |
406 |
< |
|
407 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
408 |
< |
MatchList) |
409 |
< |
if (nMatches .gt. 0) then |
410 |
< |
FF_uses_Sticky = .true. |
411 |
< |
FF_uses_DirectionalAtoms = .true. |
412 |
< |
endif |
413 |
< |
|
414 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
415 |
< |
MatchList) |
416 |
< |
if (nMatches .gt. 0) then |
417 |
< |
FF_uses_StickyPower = .true. |
418 |
< |
FF_uses_DirectionalAtoms = .true. |
419 |
< |
endif |
546 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
547 |
|
|
548 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
549 |
|
nMatches, MatchList) |
550 |
< |
if (nMatches .gt. 0) then |
424 |
< |
FF_uses_GayBerne = .true. |
425 |
< |
FF_uses_DirectionalAtoms = .true. |
426 |
< |
endif |
550 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
551 |
|
|
552 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
553 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
554 |
|
|
431 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
432 |
– |
nMatches, MatchList) |
433 |
– |
if (nMatches .gt. 0) then |
434 |
– |
FF_uses_Shapes = .true. |
435 |
– |
FF_uses_DirectionalAtoms = .true. |
436 |
– |
endif |
555 |
|
|
438 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
439 |
– |
nMatches, MatchList) |
440 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
441 |
– |
|
442 |
– |
!! Assume sanity (for the sake of argument) |
556 |
|
haveSaneForceField = .true. |
557 |
|
|
558 |
|
!! check to make sure the FF_uses_RF setting makes sense |
559 |
|
|
560 |
< |
if (FF_uses_dipoles) then |
560 |
> |
if (FF_uses_Dipoles) then |
561 |
|
if (FF_uses_RF) then |
562 |
|
dielect = getDielect() |
563 |
|
call initialize_rf(dielect) |
571 |
|
endif |
572 |
|
endif |
573 |
|
|
461 |
– |
!sticky module does not contain check_sticky_FF anymore |
462 |
– |
!if (FF_uses_sticky) then |
463 |
– |
! call check_sticky_FF(my_status) |
464 |
– |
! if (my_status /= 0) then |
465 |
– |
! thisStat = -1 |
466 |
– |
! haveSaneForceField = .false. |
467 |
– |
! return |
468 |
– |
! end if |
469 |
– |
!endif |
470 |
– |
|
574 |
|
if (FF_uses_EAM) then |
575 |
|
call init_EAM_FF(my_status) |
576 |
|
if (my_status /= 0) then |
590 |
|
endif |
591 |
|
endif |
592 |
|
|
490 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
491 |
– |
endif |
492 |
– |
|
593 |
|
if (.not. haveNeighborList) then |
594 |
|
!! Create neighbor lists |
595 |
|
call expandNeighborList(nLocal, my_status) |
653 |
|
integer :: localError |
654 |
|
integer :: propPack_i, propPack_j |
655 |
|
integer :: loopStart, loopEnd, loop |
656 |
< |
|
656 |
> |
integer :: iHash |
657 |
|
real(kind=dp) :: listSkin = 1.0 |
658 |
|
|
659 |
|
!! initialize local variables |
772 |
|
endif |
773 |
|
|
774 |
|
#ifdef IS_MPI |
775 |
+ |
me_j = atid_col(j) |
776 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
777 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
778 |
|
#else |
779 |
+ |
me_j = atid(j) |
780 |
|
call get_interatomic_vector(q_group(:,i), & |
781 |
|
q_group(:,j), d_grp, rgrpsq) |
782 |
|
#endif |
783 |
|
|
784 |
< |
if (rgrpsq < rlistsq) then |
784 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
785 |
|
if (update_nlist) then |
786 |
|
nlist = nlist + 1 |
787 |
|
|
999 |
|
#else |
1000 |
|
me_i = atid(i) |
1001 |
|
#endif |
1002 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1002 |
> |
iHash = InteractionHash(me_i,me_j) |
1003 |
|
|
1004 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1004 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1005 |
|
|
1006 |
|
mu_i = getDipoleMoment(me_i) |
1007 |
|
|
1068 |
|
real ( kind = dp ) :: ebalance |
1069 |
|
integer :: me_i, me_j |
1070 |
|
|
1071 |
< |
integer :: iMap |
1071 |
> |
integer :: iHash |
1072 |
|
|
1073 |
|
r = sqrt(rijsq) |
1074 |
|
vpair = 0.0d0 |
1082 |
|
me_j = atid(j) |
1083 |
|
#endif |
1084 |
|
|
1085 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1085 |
> |
iHash = InteractionHash(me_i, me_j) |
1086 |
|
|
1087 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1087 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1088 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1089 |
|
endif |
1090 |
|
|
1091 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1091 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1092 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1093 |
< |
pot, eFrame, f, t, do_pot) |
1093 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
1094 |
|
|
1095 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
1096 |
|
|
1101 |
|
|
1102 |
|
endif |
1103 |
|
|
1104 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1104 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1105 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1106 |
|
pot, A, f, t, do_pot) |
1107 |
|
endif |
1108 |
|
|
1109 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1109 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1110 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1111 |
|
pot, A, f, t, do_pot) |
1112 |
|
endif |
1113 |
|
|
1114 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1114 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1115 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1116 |
|
pot, A, f, t, do_pot) |
1117 |
|
endif |
1118 |
|
|
1119 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1120 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1121 |
< |
pot, A, f, t, do_pot) |
1119 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1120 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1121 |
> |
! pot, A, f, t, do_pot) |
1122 |
|
endif |
1123 |
|
|
1124 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1124 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1125 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1126 |
|
do_pot) |
1127 |
|
endif |
1128 |
|
|
1129 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1129 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1130 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1131 |
|
pot, A, f, t, do_pot) |
1132 |
|
endif |
1133 |
|
|
1134 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1134 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1135 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1136 |
|
pot, A, f, t, do_pot) |
1137 |
|
endif |
1153 |
|
real ( kind = dp ) :: r, rc |
1154 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1155 |
|
|
1156 |
< |
integer :: me_i, me_j, iMap |
1156 |
> |
integer :: me_i, me_j, iHash |
1157 |
|
|
1158 |
|
#ifdef IS_MPI |
1159 |
|
me_i = atid_row(i) |
1163 |
|
me_j = atid(j) |
1164 |
|
#endif |
1165 |
|
|
1166 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1166 |
> |
iHash = InteractionHash(me_i, me_j) |
1167 |
|
|
1168 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1168 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1169 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1170 |
|
endif |
1171 |
|
|
1362 |
|
|
1363 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1364 |
|
logical :: doesit |
1365 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1264 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1265 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1365 |
> |
doesit = FF_uses_DirectionalAtoms |
1366 |
|
end function FF_UsesDirectionalAtoms |
1367 |
|
|
1368 |
|
function FF_RequiresPrepairCalc() result(doesit) |