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 1.63 2005-10-26 23:31:18 chrisfen Exp $, $Date: 2005-10-26 23:31:18 $, $Name: not supported by cvs2svn $, $Revision: 1.63 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $ |
49 |
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51 |
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module doForces |
62 |
|
use shapes |
63 |
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use vector_class |
64 |
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use eam |
65 |
+ |
use suttonchen |
66 |
|
use status |
67 |
+ |
use interpolation |
68 |
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#ifdef IS_MPI |
69 |
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use mpiSimulation |
70 |
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#endif |
88 |
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logical, save :: haveInteractionHash = .false. |
89 |
|
logical, save :: haveGtypeCutoffMap = .false. |
90 |
|
logical, save :: haveDefaultCutoffs = .false. |
91 |
< |
logical, save :: haveRlist = .false. |
91 |
> |
logical, save :: haveSkinThickness = .false. |
92 |
> |
logical, save :: haveElectrostaticSummationMethod = .false. |
93 |
> |
logical, save :: haveCutoffPolicy = .false. |
94 |
> |
logical, save :: VisitCutoffsAfterComputing = .false. |
95 |
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|
96 |
|
logical, save :: FF_uses_DirectionalAtoms |
97 |
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logical, save :: FF_uses_Dipoles |
98 |
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logical, save :: FF_uses_GayBerne |
99 |
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logical, save :: FF_uses_EAM |
100 |
+ |
logical, save :: FF_uses_SC |
101 |
+ |
logical, save :: FF_uses_MEAM |
102 |
+ |
|
103 |
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|
104 |
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logical, save :: SIM_uses_DirectionalAtoms |
105 |
|
logical, save :: SIM_uses_EAM |
106 |
+ |
logical, save :: SIM_uses_SC |
107 |
+ |
logical, save :: SIM_uses_MEAM |
108 |
|
logical, save :: SIM_requires_postpair_calc |
109 |
|
logical, save :: SIM_requires_prepair_calc |
110 |
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logical, save :: SIM_uses_PBC |
111 |
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|
112 |
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integer, save :: electrostaticSummationMethod |
113 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
114 |
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|
115 |
+ |
real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
116 |
+ |
real(kind=dp), save :: skinThickness |
117 |
+ |
logical, save :: defaultDoShift |
118 |
+ |
|
119 |
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public :: init_FF |
120 |
< |
public :: setDefaultCutoffs |
120 |
> |
public :: setCutoffs |
121 |
> |
public :: cWasLame |
122 |
> |
public :: setElectrostaticMethod |
123 |
> |
public :: setCutoffPolicy |
124 |
> |
public :: setSkinThickness |
125 |
|
public :: do_force_loop |
107 |
– |
public :: createInteractionHash |
108 |
– |
public :: createGtypeCutoffMap |
109 |
– |
public :: getStickyCut |
110 |
– |
public :: getStickyPowerCut |
111 |
– |
public :: getGayBerneCut |
112 |
– |
public :: getEAMCut |
113 |
– |
public :: getShapeCut |
126 |
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|
127 |
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#ifdef PROFILE |
128 |
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public :: getforcetime |
150 |
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end type gtypeCutoffs |
151 |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
152 |
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|
141 |
– |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
142 |
– |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
143 |
– |
real(kind=dp),save :: listSkin |
144 |
– |
|
153 |
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contains |
154 |
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|
155 |
< |
subroutine createInteractionHash(status) |
155 |
> |
subroutine createInteractionHash() |
156 |
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integer :: nAtypes |
149 |
– |
integer, intent(out) :: status |
157 |
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integer :: i |
158 |
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integer :: j |
159 |
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integer :: iHash |
165 |
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logical :: i_is_GB |
166 |
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logical :: i_is_EAM |
167 |
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logical :: i_is_Shape |
168 |
+ |
logical :: i_is_SC |
169 |
+ |
logical :: i_is_MEAM |
170 |
|
logical :: j_is_LJ |
171 |
|
logical :: j_is_Elect |
172 |
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logical :: j_is_Sticky |
174 |
|
logical :: j_is_GB |
175 |
|
logical :: j_is_EAM |
176 |
|
logical :: j_is_Shape |
177 |
+ |
logical :: j_is_SC |
178 |
+ |
logical :: j_is_MEAM |
179 |
|
real(kind=dp) :: myRcut |
180 |
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|
170 |
– |
status = 0 |
171 |
– |
|
181 |
|
if (.not. associated(atypes)) then |
182 |
< |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
174 |
< |
status = -1 |
182 |
> |
call handleError("doForces", "atypes was not present before call of createInteractionHash!") |
183 |
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return |
184 |
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endif |
185 |
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|
186 |
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nAtypes = getSize(atypes) |
187 |
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|
188 |
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if (nAtypes == 0) then |
189 |
< |
status = -1 |
189 |
> |
call handleError("doForces", "nAtypes was zero during call of createInteractionHash!") |
190 |
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return |
191 |
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end if |
192 |
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|
212 |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
213 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
214 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
215 |
+ |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
216 |
+ |
call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
217 |
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|
218 |
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do j = i, nAtypes |
219 |
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|
227 |
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call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
228 |
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call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
229 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
230 |
+ |
call getElementProperty(atypes, j, "is_SC", j_is_SC) |
231 |
+ |
call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
232 |
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|
233 |
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if (i_is_LJ .and. j_is_LJ) then |
234 |
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iHash = ior(iHash, LJ_PAIR) |
250 |
|
iHash = ior(iHash, EAM_PAIR) |
251 |
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endif |
252 |
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|
253 |
+ |
if (i_is_SC .and. j_is_SC) then |
254 |
+ |
iHash = ior(iHash, SC_PAIR) |
255 |
+ |
endif |
256 |
+ |
|
257 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
258 |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
259 |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
273 |
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haveInteractionHash = .true. |
274 |
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end subroutine createInteractionHash |
275 |
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|
276 |
< |
subroutine createGtypeCutoffMap(stat) |
276 |
> |
subroutine createGtypeCutoffMap() |
277 |
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|
262 |
– |
integer, intent(out), optional :: stat |
278 |
|
logical :: i_is_LJ |
279 |
|
logical :: i_is_Elect |
280 |
|
logical :: i_is_Sticky |
282 |
|
logical :: i_is_GB |
283 |
|
logical :: i_is_EAM |
284 |
|
logical :: i_is_Shape |
285 |
+ |
logical :: i_is_SC |
286 |
|
logical :: GtypeFound |
287 |
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|
288 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
290 |
|
integer :: nGroupsInRow |
291 |
|
integer :: nGroupsInCol |
292 |
|
integer :: nGroupTypesRow,nGroupTypesCol |
293 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
293 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol |
294 |
|
real(kind=dp) :: biggestAtypeCutoff |
295 |
|
|
280 |
– |
stat = 0 |
296 |
|
if (.not. haveInteractionHash) then |
297 |
< |
call createInteractionHash(myStatus) |
283 |
< |
if (myStatus .ne. 0) then |
284 |
< |
write(default_error, *) 'createInteractionHash failed in doForces!' |
285 |
< |
stat = -1 |
286 |
< |
return |
287 |
< |
endif |
297 |
> |
call createInteractionHash() |
298 |
|
endif |
299 |
|
#ifdef IS_MPI |
300 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
312 |
|
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
313 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
314 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
315 |
< |
|
315 |
> |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
316 |
|
|
317 |
|
if (haveDefaultCutoffs) then |
318 |
|
atypeMaxCutoff(i) = defaultRcut |
345 |
|
thisRcut = getShapeCut(i) |
346 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
347 |
|
endif |
348 |
+ |
if (i_is_SC) then |
349 |
+ |
thisRcut = getSCCut(i) |
350 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
351 |
+ |
endif |
352 |
|
endif |
353 |
< |
|
340 |
< |
|
353 |
> |
|
354 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
355 |
|
biggestAtypeCutoff = atypeMaxCutoff(i) |
356 |
|
endif |
357 |
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|
358 |
|
endif |
359 |
|
enddo |
347 |
– |
|
348 |
– |
|
360 |
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|
361 |
|
istart = 1 |
362 |
|
jstart = 1 |
400 |
|
allocate(groupToGtypeCol(jend)) |
401 |
|
end if |
402 |
|
|
403 |
< |
if(.not.associated(groupToGtypeCol)) then |
404 |
< |
allocate(groupToGtypeCol(jend)) |
403 |
> |
if(.not.associated(groupMaxCutoffCol)) then |
404 |
> |
allocate(groupMaxCutoffCol(jend)) |
405 |
|
else |
406 |
< |
deallocate(groupToGtypeCol) |
407 |
< |
allocate(groupToGtypeCol(jend)) |
406 |
> |
deallocate(groupMaxCutoffCol) |
407 |
> |
allocate(groupMaxCutoffCol(jend)) |
408 |
|
end if |
409 |
|
if(.not.associated(gtypeMaxCutoffCol)) then |
410 |
|
allocate(gtypeMaxCutoffCol(jend)) |
427 |
|
|
428 |
|
tol = 1.0d-6 |
429 |
|
nGroupTypesRow = 0 |
430 |
< |
|
430 |
> |
nGroupTypesCol = 0 |
431 |
|
do i = istart, iend |
432 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
433 |
|
groupMaxCutoffRow(i) = 0.0_dp |
442 |
|
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
443 |
|
endif |
444 |
|
enddo |
434 |
– |
|
445 |
|
if (nGroupTypesRow.eq.0) then |
446 |
|
nGroupTypesRow = nGroupTypesRow + 1 |
447 |
|
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
504 |
|
groupMaxCutoffCol => groupMaxCutoffRow |
505 |
|
#endif |
506 |
|
|
497 |
– |
|
498 |
– |
|
499 |
– |
|
500 |
– |
|
507 |
|
!! allocate the gtypeCutoffMap here. |
508 |
|
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
509 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
510 |
|
!! map between groups of two types |
511 |
|
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
512 |
|
|
513 |
< |
do i = 1, nGroupTypesRow |
513 |
> |
do i = 1, nGroupTypesRow |
514 |
|
do j = 1, nGroupTypesCol |
515 |
|
|
516 |
|
select case(cutoffPolicy) |
525 |
|
return |
526 |
|
end select |
527 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
528 |
+ |
|
529 |
+ |
if (thisRcut.gt.largestRcut) largestRcut = thisRcut |
530 |
+ |
|
531 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
523 |
– |
skin = defaultRlist - defaultRcut |
524 |
– |
listSkin = skin ! set neighbor list skin thickness |
525 |
– |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
532 |
|
|
533 |
+ |
if (.not.haveSkinThickness) then |
534 |
+ |
skinThickness = 1.0_dp |
535 |
+ |
endif |
536 |
+ |
|
537 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2 |
538 |
+ |
|
539 |
|
! sanity check |
540 |
|
|
541 |
|
if (haveDefaultCutoffs) then |
545 |
|
endif |
546 |
|
enddo |
547 |
|
enddo |
548 |
+ |
|
549 |
|
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
550 |
|
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
551 |
|
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
559 |
|
haveGtypeCutoffMap = .true. |
560 |
|
end subroutine createGtypeCutoffMap |
561 |
|
|
562 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
550 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
551 |
< |
integer, intent(in) :: cutPolicy |
562 |
> |
subroutine setCutoffs(defRcut, defRsw) |
563 |
|
|
564 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw |
565 |
+ |
character(len = statusMsgSize) :: errMsg |
566 |
+ |
integer :: localError |
567 |
+ |
|
568 |
|
defaultRcut = defRcut |
569 |
|
defaultRsw = defRsw |
570 |
< |
defaultRlist = defRlist |
571 |
< |
cutoffPolicy = cutPolicy |
570 |
> |
|
571 |
> |
defaultDoShift = .false. |
572 |
> |
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
573 |
> |
|
574 |
> |
write(errMsg, *) & |
575 |
> |
'cutoffRadius and switchingRadius are set to the same', newline & |
576 |
> |
// tab, 'value. OOPSE will use shifted ', newline & |
577 |
> |
// tab, 'potentials instead of switching functions.' |
578 |
> |
|
579 |
> |
call handleInfo("setCutoffs", errMsg) |
580 |
> |
|
581 |
> |
defaultDoShift = .true. |
582 |
> |
|
583 |
> |
endif |
584 |
|
|
585 |
+ |
localError = 0 |
586 |
+ |
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
587 |
+ |
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
588 |
+ |
call setCutoffEAM( defaultRcut ) |
589 |
+ |
call setCutoffSC( defaultRcut ) |
590 |
+ |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
591 |
+ |
call setHmatDangerousRcutValue(defaultRcut) |
592 |
+ |
|
593 |
|
haveDefaultCutoffs = .true. |
594 |
< |
end subroutine setDefaultCutoffs |
594 |
> |
haveGtypeCutoffMap = .false. |
595 |
> |
end subroutine setCutoffs |
596 |
|
|
597 |
+ |
subroutine cWasLame() |
598 |
+ |
|
599 |
+ |
VisitCutoffsAfterComputing = .true. |
600 |
+ |
return |
601 |
+ |
|
602 |
+ |
end subroutine cWasLame |
603 |
+ |
|
604 |
|
subroutine setCutoffPolicy(cutPolicy) |
605 |
< |
|
605 |
> |
|
606 |
|
integer, intent(in) :: cutPolicy |
607 |
+ |
|
608 |
|
cutoffPolicy = cutPolicy |
609 |
< |
call createGtypeCutoffMap() |
610 |
< |
end subroutine setCutoffPolicy |
567 |
< |
|
609 |
> |
haveCutoffPolicy = .true. |
610 |
> |
haveGtypeCutoffMap = .false. |
611 |
|
|
612 |
< |
subroutine setSimVariables() |
613 |
< |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
614 |
< |
SIM_uses_EAM = SimUsesEAM() |
572 |
< |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
573 |
< |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
574 |
< |
SIM_uses_PBC = SimUsesPBC() |
612 |
> |
end subroutine setCutoffPolicy |
613 |
> |
|
614 |
> |
subroutine setElectrostaticMethod( thisESM ) |
615 |
|
|
616 |
< |
haveSIMvariables = .true. |
616 |
> |
integer, intent(in) :: thisESM |
617 |
|
|
618 |
< |
return |
619 |
< |
end subroutine setSimVariables |
618 |
> |
electrostaticSummationMethod = thisESM |
619 |
> |
haveElectrostaticSummationMethod = .true. |
620 |
> |
|
621 |
> |
end subroutine setElectrostaticMethod |
622 |
|
|
623 |
+ |
subroutine setSkinThickness( thisSkin ) |
624 |
+ |
|
625 |
+ |
real(kind=dp), intent(in) :: thisSkin |
626 |
+ |
|
627 |
+ |
skinThickness = thisSkin |
628 |
+ |
haveSkinThickness = .true. |
629 |
+ |
haveGtypeCutoffMap = .false. |
630 |
+ |
|
631 |
+ |
end subroutine setSkinThickness |
632 |
+ |
|
633 |
+ |
subroutine setSimVariables() |
634 |
+ |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
635 |
+ |
SIM_uses_EAM = SimUsesEAM() |
636 |
+ |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
637 |
+ |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
638 |
+ |
SIM_uses_PBC = SimUsesPBC() |
639 |
+ |
SIM_uses_SC = SimUsesSC() |
640 |
+ |
|
641 |
+ |
haveSIMvariables = .true. |
642 |
+ |
|
643 |
+ |
return |
644 |
+ |
end subroutine setSimVariables |
645 |
+ |
|
646 |
|
subroutine doReadyCheck(error) |
647 |
|
integer, intent(out) :: error |
648 |
|
|
651 |
|
error = 0 |
652 |
|
|
653 |
|
if (.not. haveInteractionHash) then |
654 |
< |
myStatus = 0 |
590 |
< |
call createInteractionHash(myStatus) |
591 |
< |
if (myStatus .ne. 0) then |
592 |
< |
write(default_error, *) 'createInteractionHash failed in doForces!' |
593 |
< |
error = -1 |
594 |
< |
return |
595 |
< |
endif |
654 |
> |
call createInteractionHash() |
655 |
|
endif |
656 |
|
|
657 |
|
if (.not. haveGtypeCutoffMap) then |
658 |
< |
myStatus = 0 |
600 |
< |
call createGtypeCutoffMap(myStatus) |
601 |
< |
if (myStatus .ne. 0) then |
602 |
< |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
603 |
< |
error = -1 |
604 |
< |
return |
605 |
< |
endif |
658 |
> |
call createGtypeCutoffMap() |
659 |
|
endif |
660 |
|
|
661 |
+ |
|
662 |
+ |
if (VisitCutoffsAfterComputing) then |
663 |
+ |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
664 |
+ |
call setHmatDangerousRcutValue(largestRcut) |
665 |
+ |
call setLJsplineRmax(largestRcut) |
666 |
+ |
call setCutoffEAM(largestRcut) |
667 |
+ |
call setCutoffSC(largestRcut) |
668 |
+ |
VisitCutoffsAfterComputing = .false. |
669 |
+ |
endif |
670 |
+ |
|
671 |
+ |
|
672 |
|
if (.not. haveSIMvariables) then |
673 |
|
call setSimVariables() |
674 |
|
endif |
702 |
|
end subroutine doReadyCheck |
703 |
|
|
704 |
|
|
705 |
< |
subroutine init_FF(thisESM, thisStat) |
705 |
> |
subroutine init_FF(thisStat) |
706 |
|
|
643 |
– |
integer, intent(in) :: thisESM |
707 |
|
integer, intent(out) :: thisStat |
708 |
|
integer :: my_status, nMatches |
709 |
|
integer, pointer :: MatchList(:) => null() |
647 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
710 |
|
|
711 |
|
!! assume things are copacetic, unless they aren't |
712 |
|
thisStat = 0 |
713 |
|
|
652 |
– |
electrostaticSummationMethod = thisESM |
653 |
– |
|
714 |
|
!! init_FF is called *after* all of the atom types have been |
715 |
|
!! defined in atype_module using the new_atype subroutine. |
716 |
|
!! |
721 |
|
FF_uses_Dipoles = .false. |
722 |
|
FF_uses_GayBerne = .false. |
723 |
|
FF_uses_EAM = .false. |
724 |
+ |
FF_uses_SC = .false. |
725 |
|
|
726 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
727 |
|
nMatches, MatchList) |
738 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
739 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
740 |
|
|
741 |
+ |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
742 |
+ |
if (nMatches .gt. 0) FF_uses_SC = .true. |
743 |
|
|
744 |
+ |
|
745 |
|
haveSaneForceField = .true. |
746 |
|
|
747 |
|
if (FF_uses_EAM) then |
811 |
|
real( kind = DP ) :: rVal |
812 |
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
813 |
|
real(kind=dp) :: rfpot, mu_i, virial |
814 |
+ |
real(kind=dp):: rCut |
815 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
816 |
|
logical :: is_dp_i |
817 |
|
integer :: neighborListSize |
821 |
|
integer :: loopStart, loopEnd, loop |
822 |
|
integer :: iHash |
823 |
|
integer :: i1 |
759 |
– |
logical :: indirect_only |
824 |
|
|
825 |
|
|
826 |
|
!! initialize local variables |
885 |
|
! (but only on the first time through): |
886 |
|
if (loop .eq. loopStart) then |
887 |
|
#ifdef IS_MPI |
888 |
< |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
888 |
> |
call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, & |
889 |
|
update_nlist) |
890 |
|
#else |
891 |
< |
call checkNeighborList(nGroups, q_group, listSkin, & |
891 |
> |
call checkNeighborList(nGroups, q_group, skinThickness, & |
892 |
|
update_nlist) |
893 |
|
#endif |
894 |
|
endif |
968 |
|
|
969 |
|
list(nlist) = j |
970 |
|
endif |
971 |
+ |
|
972 |
|
|
973 |
< |
if (loop .eq. PAIR_LOOP) then |
974 |
< |
vij = 0.0d0 |
910 |
< |
fij(1:3) = 0.0d0 |
911 |
< |
endif |
912 |
< |
|
913 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
914 |
< |
in_switching_region) |
915 |
< |
|
916 |
< |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
973 |
> |
|
974 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
975 |
|
|
976 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
977 |
< |
|
978 |
< |
atom1 = groupListRow(ia) |
979 |
< |
|
980 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
981 |
< |
|
982 |
< |
atom2 = groupListCol(jb) |
983 |
< |
|
984 |
< |
indirect_only = .false. |
985 |
< |
|
986 |
< |
if (skipThisPair(atom1, atom2)) then |
987 |
< |
if (electrostaticSummationMethod.ne.REACTION_FIELD) then |
988 |
< |
cycle inner |
976 |
> |
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
977 |
> |
if (loop .eq. PAIR_LOOP) then |
978 |
> |
vij = 0.0d0 |
979 |
> |
fij(1) = 0.0_dp |
980 |
> |
fij(2) = 0.0_dp |
981 |
> |
fij(3) = 0.0_dp |
982 |
> |
endif |
983 |
> |
|
984 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
985 |
> |
group_switch, in_switching_region) |
986 |
> |
|
987 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
988 |
> |
|
989 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
990 |
> |
|
991 |
> |
atom1 = groupListRow(ia) |
992 |
> |
|
993 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
994 |
> |
|
995 |
> |
atom2 = groupListCol(jb) |
996 |
> |
|
997 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
998 |
> |
|
999 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1000 |
> |
d_atm(1) = d_grp(1) |
1001 |
> |
d_atm(2) = d_grp(2) |
1002 |
> |
d_atm(3) = d_grp(3) |
1003 |
> |
ratmsq = rgrpsq |
1004 |
|
else |
932 |
– |
indirect_only = .true. |
933 |
– |
endif |
934 |
– |
endif |
935 |
– |
|
936 |
– |
|
937 |
– |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
938 |
– |
d_atm(1:3) = d_grp(1:3) |
939 |
– |
ratmsq = rgrpsq |
940 |
– |
else |
1005 |
|
#ifdef IS_MPI |
1006 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
1007 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
1006 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
1007 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
1008 |
|
#else |
1009 |
< |
call get_interatomic_vector(q(:,atom1), & |
1010 |
< |
q(:,atom2), d_atm, ratmsq) |
1009 |
> |
call get_interatomic_vector(q(:,atom1), & |
1010 |
> |
q(:,atom2), d_atm, ratmsq) |
1011 |
|
#endif |
1012 |
< |
endif |
1013 |
< |
|
1014 |
< |
if (loop .eq. PREPAIR_LOOP) then |
1012 |
> |
endif |
1013 |
> |
|
1014 |
> |
if (loop .eq. PREPAIR_LOOP) then |
1015 |
|
#ifdef IS_MPI |
1016 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1017 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
1018 |
< |
eFrame, A, f, t, pot_local) |
1016 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1017 |
> |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
1018 |
> |
eFrame, A, f, t, pot_local) |
1019 |
|
#else |
1020 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1021 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
1022 |
< |
eFrame, A, f, t, pot) |
1020 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1021 |
> |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
1022 |
> |
eFrame, A, f, t, pot) |
1023 |
|
#endif |
1024 |
< |
else |
1024 |
> |
else |
1025 |
|
#ifdef IS_MPI |
1026 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1027 |
< |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
1028 |
< |
fpair, d_grp, rgrp, indirect_only) |
1026 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1027 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
1028 |
> |
fpair, d_grp, rgrp, rCut) |
1029 |
|
#else |
1030 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1031 |
< |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
1032 |
< |
d_grp, rgrp, indirect_only) |
1030 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1031 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
1032 |
> |
d_grp, rgrp, rCut) |
1033 |
|
#endif |
1034 |
+ |
vij = vij + vpair |
1035 |
+ |
fij(1) = fij(1) + fpair(1) |
1036 |
+ |
fij(2) = fij(2) + fpair(2) |
1037 |
+ |
fij(3) = fij(3) + fpair(3) |
1038 |
+ |
endif |
1039 |
+ |
enddo inner |
1040 |
+ |
enddo |
1041 |
|
|
1042 |
< |
vij = vij + vpair |
1043 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
1044 |
< |
endif |
1045 |
< |
enddo inner |
1046 |
< |
enddo |
1047 |
< |
|
1048 |
< |
if (loop .eq. PAIR_LOOP) then |
1049 |
< |
if (in_switching_region) then |
1050 |
< |
swderiv = vij*dswdr/rgrp |
1051 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
981 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
982 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
983 |
< |
|
984 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
985 |
< |
atom1=groupListRow(ia) |
986 |
< |
mf = mfactRow(atom1) |
1042 |
> |
if (loop .eq. PAIR_LOOP) then |
1043 |
> |
if (in_switching_region) then |
1044 |
> |
swderiv = vij*dswdr/rgrp |
1045 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
1046 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
1047 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
1048 |
> |
|
1049 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
1050 |
> |
atom1=groupListRow(ia) |
1051 |
> |
mf = mfactRow(atom1) |
1052 |
|
#ifdef IS_MPI |
1053 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
1054 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1055 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
1053 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
1054 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
1055 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
1056 |
|
#else |
1057 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
1058 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1059 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1057 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
1058 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
1059 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
1060 |
|
#endif |
1061 |
< |
enddo |
1062 |
< |
|
1063 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1064 |
< |
atom2=groupListCol(jb) |
1065 |
< |
mf = mfactCol(atom2) |
1061 |
> |
enddo |
1062 |
> |
|
1063 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1064 |
> |
atom2=groupListCol(jb) |
1065 |
> |
mf = mfactCol(atom2) |
1066 |
|
#ifdef IS_MPI |
1067 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1068 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
1069 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1067 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
1068 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
1069 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
1070 |
|
#else |
1071 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1072 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1073 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1071 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
1072 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1073 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1074 |
|
#endif |
1075 |
< |
enddo |
1076 |
< |
endif |
1075 |
> |
enddo |
1076 |
> |
endif |
1077 |
|
|
1078 |
< |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1078 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1079 |
> |
endif |
1080 |
|
endif |
1081 |
< |
end if |
1081 |
> |
endif |
1082 |
|
enddo |
1083 |
< |
|
1083 |
> |
|
1084 |
|
enddo outer |
1085 |
|
|
1086 |
|
if (update_nlist) then |
1176 |
|
|
1177 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1178 |
|
#ifdef IS_MPI |
1179 |
< |
call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1179 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1180 |
|
t, do_pot) |
1181 |
|
#else |
1182 |
< |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1182 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1183 |
|
t, do_pot) |
1184 |
|
#endif |
1185 |
|
endif |
1186 |
|
|
1187 |
< |
! loop over the excludes to accumulate any additional RF components |
1188 |
< |
|
1123 |
< |
do i1 = 1, nSkipsForAtom(i) |
1124 |
< |
j = skipsForAtom(i, i1) |
1187 |
> |
|
1188 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1189 |
|
|
1190 |
< |
! prevent overcounting of the skips |
1191 |
< |
if (i.lt.j) then |
1192 |
< |
call get_interatomic_vector(q(:,i), & |
1193 |
< |
q(:,j), d_atm, ratmsq) |
1194 |
< |
rVal = dsqrt(ratmsq) |
1195 |
< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1196 |
< |
in_switching_region) |
1190 |
> |
! loop over the excludes to accumulate RF stuff we've |
1191 |
> |
! left out of the normal pair loop |
1192 |
> |
|
1193 |
> |
do i1 = 1, nSkipsForAtom(i) |
1194 |
> |
j = skipsForAtom(i, i1) |
1195 |
> |
|
1196 |
> |
! prevent overcounting of the skips |
1197 |
> |
if (i.lt.j) then |
1198 |
> |
call get_interatomic_vector(q(:,i), & |
1199 |
> |
q(:,j), d_atm, ratmsq) |
1200 |
> |
rVal = dsqrt(ratmsq) |
1201 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1202 |
> |
in_switching_region) |
1203 |
|
#ifdef IS_MPI |
1204 |
< |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, & |
1205 |
< |
pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1204 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1205 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1206 |
|
#else |
1207 |
< |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, & |
1208 |
< |
pot(ELECTROSTATIC_POT), f, t, do_pot) |
1207 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1208 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1209 |
|
#endif |
1210 |
< |
endif |
1211 |
< |
enddo |
1212 |
< |
enddo |
1210 |
> |
endif |
1211 |
> |
enddo |
1212 |
> |
endif |
1213 |
> |
enddo |
1214 |
|
endif |
1215 |
|
|
1216 |
|
#ifdef IS_MPI |
1239 |
|
end subroutine do_force_loop |
1240 |
|
|
1241 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1242 |
< |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, indirect_only) |
1242 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut) |
1243 |
|
|
1244 |
|
real( kind = dp ) :: vpair, sw |
1245 |
|
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1251 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
1252 |
|
|
1253 |
|
logical, intent(inout) :: do_pot |
1183 |
– |
logical, intent(inout) :: indirect_only |
1254 |
|
integer, intent(in) :: i, j |
1255 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1256 |
|
real ( kind = dp ), intent(inout) :: r_grp |
1257 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1258 |
|
real ( kind = dp ), intent(inout) :: d_grp(3) |
1259 |
+ |
real ( kind = dp ), intent(inout) :: rCut |
1260 |
|
real ( kind = dp ) :: r |
1261 |
|
integer :: me_i, me_j |
1262 |
|
|
1275 |
|
#endif |
1276 |
|
|
1277 |
|
iHash = InteractionHash(me_i, me_j) |
1278 |
+ |
|
1279 |
+ |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1280 |
+ |
call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1281 |
+ |
pot(VDW_POT), f, do_pot) |
1282 |
+ |
endif |
1283 |
+ |
|
1284 |
+ |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1285 |
+ |
call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1286 |
+ |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1287 |
+ |
endif |
1288 |
+ |
|
1289 |
+ |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1290 |
+ |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1291 |
+ |
pot(HB_POT), A, f, t, do_pot) |
1292 |
+ |
endif |
1293 |
+ |
|
1294 |
+ |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1295 |
+ |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1296 |
+ |
pot(HB_POT), A, f, t, do_pot) |
1297 |
+ |
endif |
1298 |
+ |
|
1299 |
+ |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1300 |
+ |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1301 |
+ |
pot(VDW_POT), A, f, t, do_pot) |
1302 |
+ |
endif |
1303 |
+ |
|
1304 |
+ |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1305 |
+ |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1306 |
+ |
pot(VDW_POT), A, f, t, do_pot) |
1307 |
+ |
endif |
1308 |
+ |
|
1309 |
+ |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1310 |
+ |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1311 |
+ |
pot(METALLIC_POT), f, do_pot) |
1312 |
+ |
endif |
1313 |
+ |
|
1314 |
+ |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1315 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1316 |
+ |
pot(VDW_POT), A, f, t, do_pot) |
1317 |
+ |
endif |
1318 |
+ |
|
1319 |
+ |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1320 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1321 |
+ |
pot(VDW_POT), A, f, t, do_pot) |
1322 |
+ |
endif |
1323 |
|
|
1324 |
< |
if (indirect_only) then |
1325 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1326 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1211 |
< |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only) |
1212 |
< |
endif |
1213 |
< |
else |
1214 |
< |
|
1215 |
< |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1216 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1217 |
< |
pot(VDW_POT), f, do_pot) |
1218 |
< |
endif |
1219 |
< |
|
1220 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1221 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1222 |
< |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only) |
1223 |
< |
endif |
1224 |
< |
|
1225 |
< |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1226 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1227 |
< |
pot(HB_POT), A, f, t, do_pot) |
1228 |
< |
endif |
1229 |
< |
|
1230 |
< |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1231 |
< |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1232 |
< |
pot(HB_POT), A, f, t, do_pot) |
1233 |
< |
endif |
1234 |
< |
|
1235 |
< |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1236 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1237 |
< |
pot(VDW_POT), A, f, t, do_pot) |
1238 |
< |
endif |
1239 |
< |
|
1240 |
< |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1241 |
< |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1242 |
< |
pot(VDW_POT), A, f, t, do_pot) |
1243 |
< |
endif |
1244 |
< |
|
1245 |
< |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1246 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1247 |
< |
pot(METALLIC_POT), f, do_pot) |
1248 |
< |
endif |
1249 |
< |
|
1250 |
< |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1251 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1252 |
< |
pot(VDW_POT), A, f, t, do_pot) |
1253 |
< |
endif |
1254 |
< |
|
1255 |
< |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1256 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1257 |
< |
pot(VDW_POT), A, f, t, do_pot) |
1258 |
< |
endif |
1324 |
> |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1325 |
> |
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1326 |
> |
pot(METALLIC_POT), f, do_pot) |
1327 |
|
endif |
1328 |
+ |
|
1329 |
|
|
1330 |
+ |
|
1331 |
|
end subroutine do_pair |
1332 |
|
|
1333 |
< |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1333 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, & |
1334 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1335 |
|
|
1336 |
|
real( kind = dp ) :: sw |
1342 |
|
|
1343 |
|
logical, intent(inout) :: do_pot, do_stress |
1344 |
|
integer, intent(in) :: i, j |
1345 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
1345 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut |
1346 |
|
real ( kind = dp ) :: r, rc |
1347 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1348 |
|
|
1361 |
|
iHash = InteractionHash(me_i, me_j) |
1362 |
|
|
1363 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1364 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1364 |
> |
call calc_EAM_prepair_rho(i, j, d, r, rijsq) |
1365 |
|
endif |
1366 |
+ |
|
1367 |
+ |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1368 |
+ |
call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut ) |
1369 |
+ |
endif |
1370 |
|
|
1371 |
|
end subroutine do_prepair |
1372 |
|
|
1378 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1379 |
|
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1380 |
|
endif |
1381 |
+ |
if (FF_uses_SC .and. SIM_uses_SC) then |
1382 |
+ |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1383 |
+ |
endif |
1384 |
|
|
1385 |
|
|
1386 |
|
end subroutine do_preforce |
1394 |
|
real( kind = dp ) :: d(3), scaled(3) |
1395 |
|
integer i |
1396 |
|
|
1397 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
1397 |
> |
d(1) = q_j(1) - q_i(1) |
1398 |
> |
d(2) = q_j(2) - q_i(2) |
1399 |
> |
d(3) = q_j(3) - q_i(3) |
1400 |
|
|
1401 |
|
! Wrap back into periodic box if necessary |
1402 |
|
if ( SIM_uses_PBC ) then |
1419 |
|
else |
1420 |
|
! calc the scaled coordinates. |
1421 |
|
|
1422 |
< |
do i = 1, 3 |
1423 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
1422 |
> |
|
1423 |
> |
scaled(1) = d(1) * HmatInv(1,1) |
1424 |
> |
scaled(2) = d(2) * HmatInv(2,2) |
1425 |
> |
scaled(3) = d(3) * HmatInv(3,3) |
1426 |
> |
|
1427 |
> |
! wrap the scaled coordinates |
1428 |
> |
|
1429 |
> |
scaled(1) = scaled(1) - dnint(scaled(1)) |
1430 |
> |
scaled(2) = scaled(2) - dnint(scaled(2)) |
1431 |
> |
scaled(3) = scaled(3) - dnint(scaled(3)) |
1432 |
|
|
1433 |
< |
! wrap the scaled coordinates |
1433 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1434 |
> |
! coordinates |
1435 |
|
|
1436 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
1436 |
> |
d(1) = scaled(1)*Hmat(1,1) |
1437 |
> |
d(2) = scaled(2)*Hmat(2,2) |
1438 |
> |
d(3) = scaled(3)*Hmat(3,3) |
1439 |
|
|
1350 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1351 |
– |
! coordinates |
1352 |
– |
|
1353 |
– |
d(i) = scaled(i)*Hmat(i,i) |
1354 |
– |
enddo |
1440 |
|
endif |
1441 |
|
|
1442 |
|
endif |
1443 |
|
|
1444 |
< |
r_sq = dot_product(d,d) |
1444 |
> |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
1445 |
|
|
1446 |
|
end subroutine get_interatomic_vector |
1447 |
|
|
1473 |
|
pot_Col = 0.0_dp |
1474 |
|
pot_Temp = 0.0_dp |
1475 |
|
|
1391 |
– |
rf_Row = 0.0_dp |
1392 |
– |
rf_Col = 0.0_dp |
1393 |
– |
rf_Temp = 0.0_dp |
1394 |
– |
|
1476 |
|
#endif |
1477 |
|
|
1478 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1479 |
|
call clean_EAM() |
1480 |
|
endif |
1481 |
|
|
1401 |
– |
rf = 0.0_dp |
1482 |
|
tau_Temp = 0.0_dp |
1483 |
|
virial_Temp = 0.0_dp |
1484 |
|
end subroutine zero_work_arrays |
1572 |
|
|
1573 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1574 |
|
logical :: doesit |
1575 |
< |
doesit = FF_uses_EAM |
1575 |
> |
doesit = FF_uses_EAM .or. FF_uses_SC & |
1576 |
> |
.or. FF_uses_MEAM |
1577 |
|
end function FF_RequiresPrepairCalc |
1578 |
|
|
1579 |
|
#ifdef PROFILE |