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 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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> |
!! @version $Id: doForces.F90,v 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $ |
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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 |
|
logical, save :: haveSIMvariables = .false. |
85 |
|
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 |
|
logical, save :: FF_uses_DirectionalAtoms |
88 |
– |
logical, save :: FF_uses_LennardJones |
89 |
– |
logical, save :: FF_uses_Electrostatics |
90 |
– |
logical, save :: FF_uses_Charges |
90 |
|
logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
91 |
|
logical, save :: FF_uses_GayBerne |
92 |
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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 |
|
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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|
102 |
+ |
integer, save :: corrMethod |
103 |
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|
104 |
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public :: init_FF |
105 |
+ |
public :: setDefaultCutoffs |
106 |
|
public :: do_force_loop |
107 |
< |
! public :: setRlistDF |
108 |
< |
!public :: addInteraction |
109 |
< |
!public :: setInteractionHash |
110 |
< |
!public :: getInteractionHash |
111 |
< |
public :: createInteractionMap |
112 |
< |
public :: createGroupCutoffs |
107 |
> |
public :: createInteractionHash |
108 |
> |
public :: createGtypeCutoffMap |
109 |
> |
public :: getStickyCut |
110 |
> |
public :: getStickyPowerCut |
111 |
> |
public :: getGayBerneCut |
112 |
> |
public :: getEAMCut |
113 |
> |
public :: getShapeCut |
114 |
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|
115 |
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#ifdef PROFILE |
116 |
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public :: getforcetime |
119 |
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integer :: nLoops |
120 |
|
#endif |
121 |
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|
122 |
< |
!! Variables for cutoff mapping and interaction mapping |
123 |
< |
! Bit hash to determine pair-pair interactions. |
124 |
< |
integer, dimension(:,:),allocatable :: InteractionHash |
125 |
< |
!! Cuttoffs in OOPSE are handled on a Group-Group pair basis. |
140 |
< |
! Largest cutoff for atypes for all potentials |
141 |
< |
real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff |
142 |
< |
! Largest cutoff for groups |
122 |
> |
!! Variables for cutoff mapping and interaction mapping |
123 |
> |
! Bit hash to determine pair-pair interactions. |
124 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
125 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
126 |
|
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
127 |
< |
! Group to Gtype transformation Map |
128 |
< |
integer,dimension(:), allocatable :: groupToGtype |
129 |
< |
! Group Type Max Cutoff |
130 |
< |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
131 |
< |
! GroupType definition |
132 |
< |
type ::gtype |
133 |
< |
real(kind=dp) :: rcut ! Group Cutoff |
134 |
< |
real(kind=dp) :: rcutsq ! Group Cutoff Squared |
152 |
< |
real(kind=dp) :: rlistsq ! List cutoff Squared |
153 |
< |
end type gtype |
127 |
> |
integer, dimension(:), allocatable :: groupToGtype |
128 |
> |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
129 |
> |
type ::gtypeCutoffs |
130 |
> |
real(kind=dp) :: rcut |
131 |
> |
real(kind=dp) :: rcutsq |
132 |
> |
real(kind=dp) :: rlistsq |
133 |
> |
end type gtypeCutoffs |
134 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
135 |
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|
136 |
< |
type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
137 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
138 |
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|
139 |
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contains |
140 |
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|
141 |
< |
|
160 |
< |
subroutine createInteractionMap(status) |
141 |
> |
subroutine createInteractionHash(status) |
142 |
|
integer :: nAtypes |
143 |
|
integer, intent(out) :: status |
144 |
|
integer :: i |
145 |
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integer :: j |
146 |
< |
integer :: ihash |
166 |
< |
real(kind=dp) :: myRcut |
146 |
> |
integer :: iHash |
147 |
|
!! Test Types |
148 |
|
logical :: i_is_LJ |
149 |
|
logical :: i_is_Elect |
159 |
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logical :: j_is_GB |
160 |
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logical :: j_is_EAM |
161 |
|
logical :: j_is_Shape |
162 |
< |
|
162 |
> |
real(kind=dp) :: myRcut |
163 |
> |
|
164 |
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status = 0 |
165 |
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|
166 |
|
if (.not. associated(atypes)) then |
167 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
167 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
168 |
|
status = -1 |
169 |
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return |
170 |
|
endif |
179 |
|
if (.not. allocated(InteractionHash)) then |
180 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
181 |
|
endif |
182 |
+ |
|
183 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
184 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
185 |
+ |
endif |
186 |
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|
187 |
|
do i = 1, nAtypes |
188 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
242 |
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|
243 |
|
end do |
244 |
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|
245 |
< |
haveInteractionMap = .true. |
246 |
< |
end subroutine createInteractionMap |
245 |
> |
haveInteractionHash = .true. |
246 |
> |
end subroutine createInteractionHash |
247 |
|
|
248 |
< |
subroutine createGroupCutoffs(skinThickness,defaultrList,stat) |
264 |
< |
real(kind=dp), intent(in), optional :: defaultRList |
265 |
< |
real(kind-dp), intent(in), :: skinThickenss |
266 |
< |
! Query each potential and return the cutoff for that potential. We |
267 |
< |
! build the neighbor list based on the largest cutoff value for that |
268 |
< |
! atype. Each potential can decide whether to calculate the force for |
269 |
< |
! that atype based upon it's own cutoff. |
270 |
< |
|
248 |
> |
subroutine createGtypeCutoffMap(stat) |
249 |
|
|
250 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
250 |
> |
integer, intent(out), optional :: stat |
251 |
> |
logical :: i_is_LJ |
252 |
> |
logical :: i_is_Elect |
253 |
> |
logical :: i_is_Sticky |
254 |
> |
logical :: i_is_StickyP |
255 |
> |
logical :: i_is_GB |
256 |
> |
logical :: i_is_EAM |
257 |
> |
logical :: i_is_Shape |
258 |
|
|
259 |
< |
integer :: iMap |
260 |
< |
integer :: map_i,map_j |
261 |
< |
real(kind=dp) :: thisRCut = 0.0_dp |
262 |
< |
real(kind=dp) :: actualCutoff = 0.0_dp |
278 |
< |
integer, intent(out) :: stat |
279 |
< |
integer :: nAtypes |
280 |
< |
integer :: myStatus |
281 |
< |
|
282 |
< |
stat = 0 |
283 |
< |
if (.not. haveInteractionMap) then |
284 |
< |
|
285 |
< |
call createInteractionMap(myStatus) |
259 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
260 |
> |
integer :: n_in_i |
261 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut |
262 |
> |
real(kind=dp) :: biggestAtypeCutoff |
263 |
|
|
264 |
+ |
stat = 0 |
265 |
+ |
if (.not. haveInteractionHash) then |
266 |
+ |
call createInteractionHash(myStatus) |
267 |
|
if (myStatus .ne. 0) then |
268 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
268 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
269 |
|
stat = -1 |
270 |
|
return |
271 |
|
endif |
272 |
|
endif |
273 |
|
|
274 |
|
nAtypes = getSize(atypes) |
275 |
< |
!! If we pass a default rcut, set all atypes to that cutoff distance |
276 |
< |
if(present(defaultRList)) then |
277 |
< |
InteractionMap(:,:)%rCut = defaultRCut |
278 |
< |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
279 |
< |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
280 |
< |
haveRlist = .true. |
281 |
< |
return |
282 |
< |
end if |
283 |
< |
|
284 |
< |
do map_i = 1,nAtypes |
305 |
< |
do map_j = map_i,nAtypes |
306 |
< |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
275 |
> |
|
276 |
> |
do i = 1, nAtypes |
277 |
> |
if (SimHasAtype(i)) then |
278 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
279 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
280 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
281 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
282 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
283 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
284 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
285 |
|
|
286 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
287 |
< |
! thisRCut = getLJCutOff(map_i,map_j) |
288 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
286 |
> |
if (i_is_LJ) then |
287 |
> |
thisRcut = getSigma(i) * 2.5_dp |
288 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
289 |
|
endif |
290 |
< |
|
291 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
292 |
< |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
315 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
290 |
> |
if (i_is_Elect) then |
291 |
> |
thisRcut = defaultRcut |
292 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
293 |
|
endif |
294 |
+ |
if (i_is_Sticky) then |
295 |
+ |
thisRcut = getStickyCut(i) |
296 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
297 |
+ |
endif |
298 |
+ |
if (i_is_StickyP) then |
299 |
+ |
thisRcut = getStickyPowerCut(i) |
300 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
301 |
+ |
endif |
302 |
+ |
if (i_is_GB) then |
303 |
+ |
thisRcut = getGayBerneCut(i) |
304 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
305 |
+ |
endif |
306 |
+ |
if (i_is_EAM) then |
307 |
+ |
thisRcut = getEAMCut(i) |
308 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
309 |
+ |
endif |
310 |
+ |
if (i_is_Shape) then |
311 |
+ |
thisRcut = getShapeCut(i) |
312 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
313 |
+ |
endif |
314 |
|
|
315 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
316 |
< |
! thisRCut = getStickyCutOff(map_i,map_j) |
317 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
318 |
< |
endif |
319 |
< |
|
323 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
324 |
< |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
325 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
326 |
< |
endif |
327 |
< |
|
328 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
329 |
< |
! thisRCut = getGayberneCutOff(map_i,map_j) |
330 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
331 |
< |
endif |
332 |
< |
|
333 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
334 |
< |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
335 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
336 |
< |
endif |
337 |
< |
|
338 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
339 |
< |
! thisRCut = getEAMCutOff(map_i,map_j) |
340 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
341 |
< |
endif |
342 |
< |
|
343 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
344 |
< |
! thisRCut = getShapeCutOff(map_i,map_j) |
345 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
346 |
< |
endif |
347 |
< |
|
348 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
349 |
< |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
350 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
351 |
< |
endif |
352 |
< |
InteractionMap(map_i, map_j)%rCut = actualCutoff |
353 |
< |
InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff |
354 |
< |
InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2 |
315 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
316 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
317 |
> |
endif |
318 |
> |
endif |
319 |
> |
enddo |
320 |
|
|
321 |
< |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
322 |
< |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
323 |
< |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
324 |
< |
end do |
325 |
< |
end do |
326 |
< |
! now the groups |
321 |
> |
istart = 1 |
322 |
> |
#ifdef IS_MPI |
323 |
> |
iend = nGroupsInRow |
324 |
> |
#else |
325 |
> |
iend = nGroups |
326 |
> |
#endif |
327 |
> |
outer: do i = istart, iend |
328 |
> |
|
329 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
330 |
> |
|
331 |
> |
#ifdef IS_MPI |
332 |
> |
jstart = 1 |
333 |
> |
jend = nGroupsInCol |
334 |
> |
#else |
335 |
> |
jstart = i+1 |
336 |
> |
jend = nGroups |
337 |
> |
#endif |
338 |
> |
|
339 |
> |
|
340 |
> |
|
341 |
> |
|
342 |
> |
|
343 |
> |
|
344 |
> |
enddo outer |
345 |
> |
|
346 |
> |
haveGtypeCutoffMap = .true. |
347 |
> |
end subroutine createGtypeCutoffMap |
348 |
|
|
349 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
350 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
351 |
+ |
integer, intent(in) :: cutPolicy |
352 |
|
|
353 |
+ |
defaultRcut = defRcut |
354 |
+ |
defaultRsw = defRsw |
355 |
+ |
defaultRlist = defRlist |
356 |
+ |
cutoffPolicy = cutPolicy |
357 |
+ |
end subroutine setDefaultCutoffs |
358 |
|
|
359 |
< |
haveRlist = .true. |
366 |
< |
end subroutine createGroupCutoffs |
359 |
> |
subroutine setCutoffPolicy(cutPolicy) |
360 |
|
|
361 |
+ |
integer, intent(in) :: cutPolicy |
362 |
+ |
cutoffPolicy = cutPolicy |
363 |
+ |
call createGtypeCutoffMap() |
364 |
+ |
|
365 |
+ |
end subroutine setCutoffPolicy |
366 |
+ |
|
367 |
+ |
|
368 |
|
subroutine setSimVariables() |
369 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
370 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
371 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
372 |
– |
SIM_uses_Charges = SimUsesCharges() |
373 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
374 |
– |
SIM_uses_Sticky = SimUsesSticky() |
375 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
376 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
370 |
|
SIM_uses_EAM = SimUsesEAM() |
378 |
– |
SIM_uses_Shapes = SimUsesShapes() |
379 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
371 |
|
SIM_uses_RF = SimUsesRF() |
372 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
373 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
385 |
|
|
386 |
|
error = 0 |
387 |
|
|
388 |
< |
if (.not. haveInteractionMap) then |
398 |
< |
|
388 |
> |
if (.not. haveInteractionHash) then |
389 |
|
myStatus = 0 |
390 |
< |
call createInteractionMap(myStatus) |
401 |
< |
|
390 |
> |
call createInteractionHash(myStatus) |
391 |
|
if (myStatus .ne. 0) then |
392 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
392 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
393 |
|
error = -1 |
394 |
|
return |
395 |
|
endif |
396 |
|
endif |
397 |
|
|
398 |
+ |
if (.not. haveGtypeCutoffMap) then |
399 |
+ |
myStatus = 0 |
400 |
+ |
call createGtypeCutoffMap(myStatus) |
401 |
+ |
if (myStatus .ne. 0) then |
402 |
+ |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
403 |
+ |
error = -1 |
404 |
+ |
return |
405 |
+ |
endif |
406 |
+ |
endif |
407 |
+ |
|
408 |
|
if (.not. haveSIMvariables) then |
409 |
|
call setSimVariables() |
410 |
|
endif |
438 |
|
end subroutine doReadyCheck |
439 |
|
|
440 |
|
|
441 |
< |
subroutine init_FF(use_RF_c, thisStat) |
441 |
> |
subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat) |
442 |
|
|
443 |
|
logical, intent(in) :: use_RF_c |
444 |
< |
|
444 |
> |
logical, intent(in) :: use_UW_c |
445 |
> |
logical, intent(in) :: use_DW_c |
446 |
|
integer, intent(out) :: thisStat |
447 |
|
integer :: my_status, nMatches |
448 |
+ |
integer :: corrMethod |
449 |
|
integer, pointer :: MatchList(:) => null() |
450 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
451 |
|
|
455 |
|
!! Fortran's version of a cast: |
456 |
|
FF_uses_RF = use_RF_c |
457 |
|
|
458 |
+ |
!! set the electrostatic correction method |
459 |
+ |
if (use_UW_c .eq. .true.) then |
460 |
+ |
corrMethod = 1 |
461 |
+ |
elseif (use_DW_c .eq. .true.) then |
462 |
+ |
corrMethod = 2 |
463 |
+ |
else |
464 |
+ |
corrMethod = 0 |
465 |
+ |
endif |
466 |
+ |
|
467 |
|
!! init_FF is called *after* all of the atom types have been |
468 |
|
!! defined in atype_module using the new_atype subroutine. |
469 |
|
!! |
471 |
|
!! interactions are used by the force field. |
472 |
|
|
473 |
|
FF_uses_DirectionalAtoms = .false. |
464 |
– |
FF_uses_LennardJones = .false. |
465 |
– |
FF_uses_Electrostatics = .false. |
466 |
– |
FF_uses_Charges = .false. |
474 |
|
FF_uses_Dipoles = .false. |
468 |
– |
FF_uses_Sticky = .false. |
469 |
– |
FF_uses_StickyPower = .false. |
475 |
|
FF_uses_GayBerne = .false. |
476 |
|
FF_uses_EAM = .false. |
472 |
– |
FF_uses_Shapes = .false. |
473 |
– |
FF_uses_FLARB = .false. |
477 |
|
|
478 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
479 |
|
nMatches, MatchList) |
480 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
481 |
|
|
479 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
480 |
– |
nMatches, MatchList) |
481 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
482 |
– |
|
483 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
484 |
– |
nMatches, MatchList) |
485 |
– |
if (nMatches .gt. 0) then |
486 |
– |
FF_uses_Electrostatics = .true. |
487 |
– |
endif |
488 |
– |
|
489 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
490 |
– |
nMatches, MatchList) |
491 |
– |
if (nMatches .gt. 0) then |
492 |
– |
FF_uses_Charges = .true. |
493 |
– |
FF_uses_Electrostatics = .true. |
494 |
– |
endif |
495 |
– |
|
482 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
483 |
|
nMatches, MatchList) |
484 |
< |
if (nMatches .gt. 0) then |
499 |
< |
FF_uses_Dipoles = .true. |
500 |
< |
FF_uses_Electrostatics = .true. |
501 |
< |
FF_uses_DirectionalAtoms = .true. |
502 |
< |
endif |
503 |
< |
|
504 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
505 |
< |
nMatches, MatchList) |
506 |
< |
if (nMatches .gt. 0) then |
507 |
< |
FF_uses_Quadrupoles = .true. |
508 |
< |
FF_uses_Electrostatics = .true. |
509 |
< |
FF_uses_DirectionalAtoms = .true. |
510 |
< |
endif |
511 |
< |
|
512 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
513 |
< |
MatchList) |
514 |
< |
if (nMatches .gt. 0) then |
515 |
< |
FF_uses_Sticky = .true. |
516 |
< |
FF_uses_DirectionalAtoms = .true. |
517 |
< |
endif |
518 |
< |
|
519 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
520 |
< |
MatchList) |
521 |
< |
if (nMatches .gt. 0) then |
522 |
< |
FF_uses_StickyPower = .true. |
523 |
< |
FF_uses_DirectionalAtoms = .true. |
524 |
< |
endif |
484 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
485 |
|
|
486 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
487 |
|
nMatches, MatchList) |
488 |
< |
if (nMatches .gt. 0) then |
529 |
< |
FF_uses_GayBerne = .true. |
530 |
< |
FF_uses_DirectionalAtoms = .true. |
531 |
< |
endif |
488 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
489 |
|
|
490 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
491 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
492 |
|
|
536 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
537 |
– |
nMatches, MatchList) |
538 |
– |
if (nMatches .gt. 0) then |
539 |
– |
FF_uses_Shapes = .true. |
540 |
– |
FF_uses_DirectionalAtoms = .true. |
541 |
– |
endif |
493 |
|
|
543 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
544 |
– |
nMatches, MatchList) |
545 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
546 |
– |
|
547 |
– |
!! Assume sanity (for the sake of argument) |
494 |
|
haveSaneForceField = .true. |
495 |
|
|
496 |
|
!! check to make sure the FF_uses_RF setting makes sense |
497 |
|
|
498 |
< |
if (FF_uses_dipoles) then |
498 |
> |
if (FF_uses_Dipoles) then |
499 |
|
if (FF_uses_RF) then |
500 |
|
dielect = getDielect() |
501 |
|
call initialize_rf(dielect) |
509 |
|
endif |
510 |
|
endif |
511 |
|
|
566 |
– |
!sticky module does not contain check_sticky_FF anymore |
567 |
– |
!if (FF_uses_sticky) then |
568 |
– |
! call check_sticky_FF(my_status) |
569 |
– |
! if (my_status /= 0) then |
570 |
– |
! thisStat = -1 |
571 |
– |
! haveSaneForceField = .false. |
572 |
– |
! return |
573 |
– |
! end if |
574 |
– |
!endif |
575 |
– |
|
512 |
|
if (FF_uses_EAM) then |
513 |
|
call init_EAM_FF(my_status) |
514 |
|
if (my_status /= 0) then |
526 |
|
haveSaneForceField = .false. |
527 |
|
return |
528 |
|
endif |
593 |
– |
endif |
594 |
– |
|
595 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
529 |
|
endif |
530 |
|
|
531 |
|
if (.not. haveNeighborList) then |
591 |
|
integer :: localError |
592 |
|
integer :: propPack_i, propPack_j |
593 |
|
integer :: loopStart, loopEnd, loop |
594 |
< |
integer :: iMap |
594 |
> |
integer :: iHash |
595 |
|
real(kind=dp) :: listSkin = 1.0 |
596 |
|
|
597 |
|
!! initialize local variables |
682 |
|
iend = nGroups - 1 |
683 |
|
#endif |
684 |
|
outer: do i = istart, iend |
752 |
– |
|
753 |
– |
#ifdef IS_MPI |
754 |
– |
me_i = atid_row(i) |
755 |
– |
#else |
756 |
– |
me_i = atid(i) |
757 |
– |
#endif |
685 |
|
|
686 |
|
if (update_nlist) point(i) = nlist + 1 |
687 |
|
|
719 |
|
q_group(:,j), d_grp, rgrpsq) |
720 |
|
#endif |
721 |
|
|
722 |
< |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
722 |
> |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
723 |
|
if (update_nlist) then |
724 |
|
nlist = nlist + 1 |
725 |
|
|
937 |
|
#else |
938 |
|
me_i = atid(i) |
939 |
|
#endif |
940 |
< |
iMap = InteractionHash(me_i,me_j) |
940 |
> |
iHash = InteractionHash(me_i,me_j) |
941 |
|
|
942 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
942 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
943 |
|
|
944 |
|
mu_i = getDipoleMoment(me_i) |
945 |
|
|
1006 |
|
real ( kind = dp ) :: ebalance |
1007 |
|
integer :: me_i, me_j |
1008 |
|
|
1009 |
< |
integer :: iMap |
1009 |
> |
integer :: iHash |
1010 |
|
|
1011 |
|
r = sqrt(rijsq) |
1012 |
|
vpair = 0.0d0 |
1020 |
|
me_j = atid(j) |
1021 |
|
#endif |
1022 |
|
|
1023 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1023 |
> |
iHash = InteractionHash(me_i, me_j) |
1024 |
|
|
1025 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1025 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1026 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1027 |
|
endif |
1028 |
|
|
1029 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1029 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1030 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1031 |
< |
pot, eFrame, f, t, do_pot) |
1031 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
1032 |
|
|
1033 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
1034 |
|
|
1039 |
|
|
1040 |
|
endif |
1041 |
|
|
1042 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1042 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1043 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1044 |
|
pot, A, f, t, do_pot) |
1045 |
|
endif |
1046 |
|
|
1047 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1047 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1048 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1049 |
|
pot, A, f, t, do_pot) |
1050 |
|
endif |
1051 |
|
|
1052 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1052 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1053 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1054 |
|
pot, A, f, t, do_pot) |
1055 |
|
endif |
1056 |
|
|
1057 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1057 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1058 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1059 |
|
! pot, A, f, t, do_pot) |
1060 |
|
endif |
1061 |
|
|
1062 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1062 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1063 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1064 |
|
do_pot) |
1065 |
|
endif |
1066 |
|
|
1067 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1067 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1068 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1069 |
|
pot, A, f, t, do_pot) |
1070 |
|
endif |
1071 |
|
|
1072 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1072 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1073 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1074 |
|
pot, A, f, t, do_pot) |
1075 |
|
endif |
1091 |
|
real ( kind = dp ) :: r, rc |
1092 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1093 |
|
|
1094 |
< |
integer :: me_i, me_j, iMap |
1094 |
> |
integer :: me_i, me_j, iHash |
1095 |
|
|
1096 |
|
#ifdef IS_MPI |
1097 |
|
me_i = atid_row(i) |
1101 |
|
me_j = atid(j) |
1102 |
|
#endif |
1103 |
|
|
1104 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1104 |
> |
iHash = InteractionHash(me_i, me_j) |
1105 |
|
|
1106 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1106 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1107 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1108 |
|
endif |
1109 |
|
|
1300 |
|
|
1301 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1302 |
|
logical :: doesit |
1303 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1377 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1378 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1303 |
> |
doesit = FF_uses_DirectionalAtoms |
1304 |
|
end function FF_UsesDirectionalAtoms |
1305 |
|
|
1306 |
|
function FF_RequiresPrepairCalc() result(doesit) |