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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2350 by chuckv, Mon Oct 10 21:20:46 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
48	>	!! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
61	>	use reaction_field_module
62		use gb_pair
63		use shapes
64		use vector_class
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
80	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveRlist = .false.
91	>
92		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
93		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
94		logical, save :: FF_uses_GayBerne
95		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
97	–	logical, save :: FF_uses_RF
96
97		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
98		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
110	–	logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: electrostaticSummationMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 125 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
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, target :: groupMaxCutoffRow
128	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
129
130	<	type :: Properties
131	<	logical :: is_Directional   = .false.
131	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
130	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
131	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
132
133	<	type(Properties), dimension(:),allocatable :: PropertyMap
133	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
134	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
135	>	type ::gtypeCutoffs
136	>	real(kind=dp) :: rcut
137	>	real(kind=dp) :: rcutsq
138	>	real(kind=dp) :: rlistsq
139	>	end type gtypeCutoffs
140	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
141
142	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
143	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
144	+	real(kind=dp),save :: listSkin
145	+
146		contains
147
148	<	subroutine setRlistDF( this_rlist )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
148	>	subroutine createInteractionHash(status)
149		integer :: nAtypes
150	<	integer :: status
150	>	integer, intent(out) :: status
151		integer :: i
152	<	logical :: thisProperty
153	<	real (kind=DP) :: thisDPproperty
152	>	integer :: j
153	>	integer :: iHash
154	>	!! Test Types
155	>	logical :: i_is_LJ
156	>	logical :: i_is_Elect
157	>	logical :: i_is_Sticky
158	>	logical :: i_is_StickyP
159	>	logical :: i_is_GB
160	>	logical :: i_is_EAM
161	>	logical :: i_is_Shape
162	>	logical :: j_is_LJ
163	>	logical :: j_is_Elect
164	>	logical :: j_is_Sticky
165	>	logical :: j_is_StickyP
166	>	logical :: j_is_GB
167	>	logical :: j_is_EAM
168	>	logical :: j_is_Shape
169	>	real(kind=dp) :: myRcut
170
171	<	status = 0
171	>	status = 0
172
173	+	if (.not. associated(atypes)) then
174	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
175	+	status = -1
176	+	return
177	+	endif
178	+
179		nAtypes = getSize(atypes)
180	<
180	>
181		if (nAtypes == 0) then
182		status = -1
183		return
184		end if
185	<
186	<	if (.not. allocated(PropertyMap)) then
187	<	allocate(PropertyMap(nAtypes))
185	>
186	>	if (.not. allocated(InteractionHash)) then
187	>	allocate(InteractionHash(nAtypes,nAtypes))
188		endif
189
190	+	if (.not. allocated(atypeMaxCutoff)) then
191	+	allocate(atypeMaxCutoff(nAtypes))
192	+	endif
193	+
194		do i = 1, nAtypes
195	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
196	<	PropertyMap(i)%is_Directional = thisProperty
195	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
196	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
197	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
198	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
199	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
200	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
201	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
202
203	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
186	<	PropertyMap(i)%is_Electrostatic = thisProperty
203	>	do j = i, nAtypes
204
205	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
206	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
205	>	iHash = 0
206	>	myRcut = 0.0_dp
207
208	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
209	<	PropertyMap(i)%is_Quadrupole = thisProperty
208	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
209	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
210	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
211	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
212	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
213	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
214	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
215
216	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
217	<	PropertyMap(i)%is_Sticky = thisProperty
216	>	if (i_is_LJ .and. j_is_LJ) then
217	>	iHash = ior(iHash, LJ_PAIR)
218	>	endif
219	>
220	>	if (i_is_Elect .and. j_is_Elect) then
221	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
222	>	endif
223	>
224	>	if (i_is_Sticky .and. j_is_Sticky) then
225	>	iHash = ior(iHash, STICKY_PAIR)
226	>	endif
227
228	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
229	<	PropertyMap(i)%is_GayBerne = thisProperty
228	>	if (i_is_StickyP .and. j_is_StickyP) then
229	>	iHash = ior(iHash, STICKYPOWER_PAIR)
230	>	endif
231
232	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
233	<	PropertyMap(i)%is_EAM = thisProperty
232	>	if (i_is_EAM .and. j_is_EAM) then
233	>	iHash = ior(iHash, EAM_PAIR)
234	>	endif
235
236	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
237	<	PropertyMap(i)%is_Shape = thisProperty
236	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
237	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
238	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
239
240	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
241	<	PropertyMap(i)%is_FLARB = thisProperty
240	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
241	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
242	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
243	>
244	>
245	>	InteractionHash(i,j) = iHash
246	>	InteractionHash(j,i) = iHash
247	>
248	>	end do
249	>
250		end do
251
252	<	havePropertyMap = .true.
252	>	haveInteractionHash = .true.
253	>	end subroutine createInteractionHash
254
255	<	end subroutine createPropertyMap
255	>	subroutine createGtypeCutoffMap(stat)
256	>
257	>	integer, intent(out), optional :: stat
258	>	logical :: i_is_LJ
259	>	logical :: i_is_Elect
260	>	logical :: i_is_Sticky
261	>	logical :: i_is_StickyP
262	>	logical :: i_is_GB
263	>	logical :: i_is_EAM
264	>	logical :: i_is_Shape
265	>	logical :: GtypeFound
266	>
267	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
268	>	integer :: n_in_i, me_i, ia, g, atom1
269	>	integer :: nGroupsInRow
270	>	integer :: nGroupsInCol
271	>	integer :: nGroupTypesRow,nGroupTypesCol
272	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
273	>	real(kind=dp) :: biggestAtypeCutoff
274	>
275	>	stat = 0
276	>	if (.not. haveInteractionHash) then
277	>	call createInteractionHash(myStatus)
278	>	if (myStatus .ne. 0) then
279	>	write(default_error, *) 'createInteractionHash failed in doForces!'
280	>	stat = -1
281	>	return
282	>	endif
283	>	endif
284	>	#ifdef IS_MPI
285	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
286	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
287	>	#endif
288	>	nAtypes = getSize(atypes)
289	>	! Set all of the initial cutoffs to zero.
290	>	atypeMaxCutoff = 0.0_dp
291	>	do i = 1, nAtypes
292	>	if (SimHasAtype(i)) then
293	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
294	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
295	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
296	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
297	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
298	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
299	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
300	>
301	>
302	>	if (haveDefaultCutoffs) then
303	>	atypeMaxCutoff(i) = defaultRcut
304	>	else
305	>	if (i_is_LJ) then
306	>	thisRcut = getSigma(i) * 2.5_dp
307	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308	>	endif
309	>	if (i_is_Elect) then
310	>	thisRcut = defaultRcut
311	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312	>	endif
313	>	if (i_is_Sticky) then
314	>	thisRcut = getStickyCut(i)
315	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316	>	endif
317	>	if (i_is_StickyP) then
318	>	thisRcut = getStickyPowerCut(i)
319	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
320	>	endif
321	>	if (i_is_GB) then
322	>	thisRcut = getGayBerneCut(i)
323	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
324	>	endif
325	>	if (i_is_EAM) then
326	>	thisRcut = getEAMCut(i)
327	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
328	>	endif
329	>	if (i_is_Shape) then
330	>	thisRcut = getShapeCut(i)
331	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332	>	endif
333	>	endif
334	>
335	>
336	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
337	>	biggestAtypeCutoff = atypeMaxCutoff(i)
338	>	endif
339	>
340	>	endif
341	>	enddo
342	>
343	>
344	>
345	>	istart = 1
346	>	jstart = 1
347	>	#ifdef IS_MPI
348	>	iend = nGroupsInRow
349	>	jend = nGroupsInCol
350	>	#else
351	>	iend = nGroups
352	>	jend = nGroups
353	>	#endif
354	>
355	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
356	>	if(.not.allocated(groupToGtypeRow)) then
357	>	!  allocate(groupToGtype(iend))
358	>	allocate(groupToGtypeRow(iend))
359	>	else
360	>	deallocate(groupToGtypeRow)
361	>	allocate(groupToGtypeRow(iend))
362	>	endif
363	>	if(.not.allocated(groupMaxCutoffRow)) then
364	>	allocate(groupMaxCutoffRow(iend))
365	>	else
366	>	deallocate(groupMaxCutoffRow)
367	>	allocate(groupMaxCutoffRow(iend))
368	>	end if
369	>
370	>	if(.not.allocated(gtypeMaxCutoffRow)) then
371	>	allocate(gtypeMaxCutoffRow(iend))
372	>	else
373	>	deallocate(gtypeMaxCutoffRow)
374	>	allocate(gtypeMaxCutoffRow(iend))
375	>	endif
376	>
377	>
378	>	#ifdef IS_MPI
379	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
380	>	if(.not.allocated(groupToGtypeCol)) then
381	>	allocate(groupToGtypeCol(jend))
382	>	else
383	>	deallocate(groupToGtypeCol)
384	>	allocate(groupToGtypeCol(jend))
385	>	end if
386	>
387	>	if(.not.allocated(groupToGtypeCol)) then
388	>	allocate(groupToGtypeCol(jend))
389	>	else
390	>	deallocate(groupToGtypeCol)
391	>	allocate(groupToGtypeCol(jend))
392	>	end if
393	>	if(.not.allocated(gtypeMaxCutoffCol)) then
394	>	allocate(gtypeMaxCutoffCol(jend))
395	>	else
396	>	deallocate(gtypeMaxCutoffCol)
397	>	allocate(gtypeMaxCutoffCol(jend))
398	>	end if
399	>
400	>	groupMaxCutoffCol = 0.0_dp
401	>	gtypeMaxCutoffCol = 0.0_dp
402	>
403	>	#endif
404	>	groupMaxCutoffRow = 0.0_dp
405	>	gtypeMaxCutoffRow = 0.0_dp
406	>
407	>
408	>	!! first we do a single loop over the cutoff groups to find the
409	>	!! largest cutoff for any atypes present in this group.  We also
410	>	!! create gtypes at this point.
411	>
412	>	tol = 1.0d-6
413	>	nGroupTypesRow = 0
414	>
415	>	do i = istart, iend
416	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
417	>	groupMaxCutoffRow(i) = 0.0_dp
418	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
419	>	atom1 = groupListRow(ia)
420	>	#ifdef IS_MPI
421	>	me_i = atid_row(atom1)
422	>	#else
423	>	me_i = atid(atom1)
424	>	#endif
425	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
426	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
427	>	endif
428	>	enddo
429	>
430	>	if (nGroupTypesRow.eq.0) then
431	>	nGroupTypesRow = nGroupTypesRow + 1
432	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
433	>	groupToGtypeRow(i) = nGroupTypesRow
434	>	else
435	>	GtypeFound = .false.
436	>	do g = 1, nGroupTypesRow
437	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
438	>	groupToGtypeRow(i) = g
439	>	GtypeFound = .true.
440	>	endif
441	>	enddo
442	>	if (.not.GtypeFound) then
443	>	nGroupTypesRow = nGroupTypesRow + 1
444	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
445	>	groupToGtypeRow(i) = nGroupTypesRow
446	>	endif
447	>	endif
448	>	enddo
449
450	+	#ifdef IS_MPI
451	+	do j = jstart, jend
452	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
453	+	groupMaxCutoffCol(j) = 0.0_dp
454	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
455	+	atom1 = groupListCol(ja)
456	+
457	+	me_j = atid_col(atom1)
458	+
459	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
460	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
461	+	endif
462	+	enddo
463	+
464	+	if (nGroupTypesCol.eq.0) then
465	+	nGroupTypesCol = nGroupTypesCol + 1
466	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
467	+	groupToGtypeCol(j) = nGroupTypesCol
468	+	else
469	+	GtypeFound = .false.
470	+	do g = 1, nGroupTypesCol
471	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
472	+	groupToGtypeCol(j) = g
473	+	GtypeFound = .true.
474	+	endif
475	+	enddo
476	+	if (.not.GtypeFound) then
477	+	nGroupTypesCol = nGroupTypesCol + 1
478	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
479	+	groupToGtypeCol(j) = nGroupTypesCol
480	+	endif
481	+	endif
482	+	enddo
483	+
484	+	#else
485	+	! Set pointers to information we just found
486	+	nGroupTypesCol = nGroupTypesRow
487	+	groupToGtypeCol => groupToGtypeRow
488	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
489	+	groupMaxCutoffCol => groupMaxCutoffRow
490	+	#endif
491	+
492	+
493	+
494	+
495	+
496	+	!! allocate the gtypeCutoffMap here.
497	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
498	+	!! then we do a double loop over all the group TYPES to find the cutoff
499	+	!! map between groups of two types
500	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
501	+
502	+	do i = 1, nGroupTypesRow
503	+	do j = 1, nGroupTypesCol
504	+
505	+	select case(cutoffPolicy)
506	+	case(TRADITIONAL_CUTOFF_POLICY)
507	+	thisRcut = tradRcut
508	+	case(MIX_CUTOFF_POLICY)
509	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
510	+	case(MAX_CUTOFF_POLICY)
511	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
512	+	case default
513	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
514	+	return
515	+	end select
516	+	gtypeCutoffMap(i,j)%rcut = thisRcut
517	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
518	+	skin = defaultRlist - defaultRcut
519	+	listSkin = skin ! set neighbor list skin thickness
520	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
521	+
522	+	! sanity check
523	+
524	+	if (haveDefaultCutoffs) then
525	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
526	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
527	+	endif
528	+	endif
529	+	enddo
530	+	enddo
531	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
532	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
533	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
534	+	#ifdef IS_MPI
535	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
536	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
537	+	#endif
538	+	groupMaxCutoffCol => null()
539	+	gtypeMaxCutoffCol => null()
540	+
541	+	haveGtypeCutoffMap = .true.
542	+	end subroutine createGtypeCutoffMap
543	+
544	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
545	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
546	+	integer, intent(in) :: cutPolicy
547	+
548	+	defaultRcut = defRcut
549	+	defaultRsw = defRsw
550	+	defaultRlist = defRlist
551	+	cutoffPolicy = cutPolicy
552	+
553	+	haveDefaultCutoffs = .true.
554	+	end subroutine setDefaultCutoffs
555	+
556	+	subroutine setCutoffPolicy(cutPolicy)
557	+
558	+	integer, intent(in) :: cutPolicy
559	+	cutoffPolicy = cutPolicy
560	+	call createGtypeCutoffMap()
561	+	end subroutine setCutoffPolicy
562	+
563	+
564		subroutine setSimVariables()
565		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
219	–	SIM_uses_LennardJones = SimUsesLennardJones()
220	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
221	–	SIM_uses_Charges = SimUsesCharges()
222	–	SIM_uses_Dipoles = SimUsesDipoles()
223	–	SIM_uses_Sticky = SimUsesSticky()
224	–	SIM_uses_GayBerne = SimUsesGayBerne()
566		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
567		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
568		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
569		SIM_uses_PBC = SimUsesPBC()
#	Line 241 | Line 579 | contains
579		integer :: myStatus
580
581		error = 0
244	–
245	–	if (.not. havePropertyMap) then
582
583	<	myStatus = 0
583	>	if (.not. haveInteractionHash) then
584	>	myStatus = 0
585	>	call createInteractionHash(myStatus)
586	>	if (myStatus .ne. 0) then
587	>	write(default_error, *) 'createInteractionHash failed in doForces!'
588	>	error = -1
589	>	return
590	>	endif
591	>	endif
592
593	<	call createPropertyMap(myStatus)
594	<
593	>	if (.not. haveGtypeCutoffMap) then
594	>	myStatus = 0
595	>	call createGtypeCutoffMap(myStatus)
596		if (myStatus .ne. 0) then
597	<	write(default_error, *) 'createPropertyMap failed in doForces!'
597	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
598		error = -1
599		return
600		endif
#	Line 259 | Line 604 | contains
604		call setSimVariables()
605		endif
606
607	<	if (.not. haveRlist) then
608	<	write(default_error, *) 'rList has not been set in doForces!'
609	<	error = -1
610	<	return
611	<	endif
607	>	!  if (.not. haveRlist) then
608	>	!     write(default_error, *) 'rList has not been set in doForces!'
609	>	!     error = -1
610	>	!     return
611	>	!  endif
612
613		if (.not. haveNeighborList) then
614		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 631 | contains
631		#endif
632		return
633		end subroutine doReadyCheck
289	–
634
291	–	subroutine init_FF(use_RF_c, thisStat)
635
636	<	logical, intent(in) :: use_RF_c
636	>	subroutine init_FF(thisESM, thisStat)
637
638	+	integer, intent(in) :: thisESM
639		integer, intent(out) :: thisStat
640		integer :: my_status, nMatches
641		integer, pointer :: MatchList(:) => null()
#	Line 300 | Line 644 | contains
644		!! assume things are copacetic, unless they aren't
645		thisStat = 0
646
647	<	!! Fortran's version of a cast:
648	<	FF_uses_RF = use_RF_c
305	<
647	>	electrostaticSummationMethod = thisESM
648	>
649		!! init_FF is called *after* all of the atom types have been
650		!! defined in atype_module using the new_atype subroutine.
651		!!
652		!! this will scan through the known atypes and figure out what
653		!! interactions are used by the force field.
654	<
654	>
655		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
656		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
657		FF_uses_GayBerne = .false.
658		FF_uses_EAM = .false.
659	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
659	>
660		call getMatchingElementList(atypes, "is_Directional", .true., &
661		nMatches, MatchList)
662		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
663
327	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
328	–	nMatches, MatchList)
329	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
330	–
331	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332	–	nMatches, MatchList)
333	–	if (nMatches .gt. 0) then
334	–	FF_uses_Electrostatics = .true.
335	–	endif
336	–
337	–	call getMatchingElementList(atypes, "is_Charge", .true., &
338	–	nMatches, MatchList)
339	–	if (nMatches .gt. 0) then
340	–	FF_uses_Charges = .true.
341	–	FF_uses_Electrostatics = .true.
342	–	endif
343	–
664		call getMatchingElementList(atypes, "is_Dipole", .true., &
665		nMatches, MatchList)
666	<	if (nMatches .gt. 0) then
347	<	FF_uses_Dipoles = .true.
348	<	FF_uses_Electrostatics = .true.
349	<	FF_uses_DirectionalAtoms = .true.
350	<	endif
351	<
352	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353	<	nMatches, MatchList)
354	<	if (nMatches .gt. 0) then
355	<	FF_uses_Quadrupoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
666	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
667
360	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	–	MatchList)
362	–	if (nMatches .gt. 0) then
363	–	FF_uses_Sticky = .true.
364	–	FF_uses_DirectionalAtoms = .true.
365	–	endif
366	–
668		call getMatchingElementList(atypes, "is_GayBerne", .true., &
669		nMatches, MatchList)
670	<	if (nMatches .gt. 0) then
671	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
670	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
671	>
672		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
673		if (nMatches .gt. 0) FF_uses_EAM = .true.
376	–
377	–	call getMatchingElementList(atypes, "is_Shape", .true., &
378	–	nMatches, MatchList)
379	–	if (nMatches .gt. 0) then
380	–	FF_uses_Shapes = .true.
381	–	FF_uses_DirectionalAtoms = .true.
382	–	endif
674
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
675
388	–	!! Assume sanity (for the sake of argument)
676		haveSaneForceField = .true.
677	<
678	<	!! check to make sure the FF_uses_RF setting makes sense
679	<
680	<	if (FF_uses_dipoles) then
681	<	if (FF_uses_RF) then
677	>
678	>	!! check to make sure the reaction field setting makes sense
679	>
680	>	if (FF_uses_Dipoles) then
681	>	if (electrostaticSummationMethod == REACTION_FIELD) then
682		dielect = getDielect()
683		call initialize_rf(dielect)
684		endif
685		else
686	<	if (FF_uses_RF) then
686	>	if (electrostaticSummationMethod == REACTION_FIELD) then
687		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
688		thisStat = -1
689		haveSaneForceField = .false.
690		return
691		endif
692	<	endif
692	>	endif
693
407	–	!sticky module does not contain check_sticky_FF anymore
408	–	!if (FF_uses_sticky) then
409	–	!   call check_sticky_FF(my_status)
410	–	!   if (my_status /= 0) then
411	–	!      thisStat = -1
412	–	!      haveSaneForceField = .false.
413	–	!      return
414	–	!   end if
415	–	!endif
416	–
694		if (FF_uses_EAM) then
695	<	call init_EAM_FF(my_status)
695	>	call init_EAM_FF(my_status)
696		if (my_status /= 0) then
697		write(default_error, *) "init_EAM_FF returned a bad status"
698		thisStat = -1
#	Line 433 | Line 710 | contains
710		endif
711		endif
712
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
713		if (.not. haveNeighborList) then
714		!! Create neighbor lists
715		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 719 | contains
719		return
720		endif
721		haveNeighborList = .true.
722	<	endif
723	<
722	>	endif
723	>
724		end subroutine init_FF
451	–
725
726	+
727		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
728		!------------------------------------------------------------->
729		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 773 | contains
773		integer :: localError
774		integer :: propPack_i, propPack_j
775		integer :: loopStart, loopEnd, loop
776	+	integer :: iHash
777	+
778
503	–	real(kind=dp) :: listSkin = 1.0
504	–
779		!! initialize local variables
780	<
780	>
781		#ifdef IS_MPI
782		pot_local = 0.0_dp
783		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 787 | contains
787		#else
788		natoms = nlocal
789		#endif
790	<
790	>
791		call doReadyCheck(localError)
792		if ( localError .ne. 0 ) then
793		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 795 | contains
795		return
796		end if
797		call zero_work_arrays()
798	<
798	>
799		do_pot = do_pot_c
800		do_stress = do_stress_c
801	<
801	>
802		! Gather all information needed by all force loops:
803	<
803	>
804		#ifdef IS_MPI
805	<
805	>
806		call gather(q, q_Row, plan_atom_row_3d)
807		call gather(q, q_Col, plan_atom_col_3d)
808
809		call gather(q_group, q_group_Row, plan_group_row_3d)
810		call gather(q_group, q_group_Col, plan_group_col_3d)
811	<
811	>
812		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
813		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
814		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
815	<
815	>
816		call gather(A, A_Row, plan_atom_row_rotation)
817		call gather(A, A_Col, plan_atom_col_rotation)
818		endif
819	<
819	>
820		#endif
821	<
821	>
822		!! Begin force loop timing:
823		#ifdef PROFILE
824		call cpu_time(forceTimeInitial)
825		nloops = nloops + 1
826		#endif
827	<
827	>
828		loopEnd = PAIR_LOOP
829		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
830		loopStart = PREPAIR_LOOP
#	Line 565 | Line 839 | contains
839		if (loop .eq. loopStart) then
840		#ifdef IS_MPI
841		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
842	<	update_nlist)
842	>	update_nlist)
843		#else
844		call checkNeighborList(nGroups, q_group, listSkin, &
845	<	update_nlist)
845	>	update_nlist)
846		#endif
847		endif
848	<
848	>
849		if (update_nlist) then
850		!! save current configuration and construct neighbor list
851		#ifdef IS_MPI
#	Line 582 | Line 856 | contains
856		neighborListSize = size(list)
857		nlist = 0
858		endif
859	<
859	>
860		istart = 1
861		#ifdef IS_MPI
862		iend = nGroupsInRow
#	Line 592 | Line 866 | contains
866		outer: do i = istart, iend
867
868		if (update_nlist) point(i) = nlist + 1
869	<
869	>
870		n_in_i = groupStartRow(i+1) - groupStartRow(i)
871	<
871	>
872		if (update_nlist) then
873		#ifdef IS_MPI
874		jstart = 1
#	Line 609 | Line 883 | contains
883		! make sure group i has neighbors
884		if (jstart .gt. jend) cycle outer
885		endif
886	<
886	>
887		do jnab = jstart, jend
888		if (update_nlist) then
889		j = jnab
#	Line 618 | Line 892 | contains
892		endif
893
894		#ifdef IS_MPI
895	+	me_j = atid_col(j)
896		call get_interatomic_vector(q_group_Row(:,i), &
897		q_group_Col(:,j), d_grp, rgrpsq)
898		#else
899	+	me_j = atid(j)
900		call get_interatomic_vector(q_group(:,i), &
901		q_group(:,j), d_grp, rgrpsq)
902	<	#endif
902	>	#endif
903
904	<	if (rgrpsq < rlistsq) then
904	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
905		if (update_nlist) then
906		nlist = nlist + 1
907	<
907	>
908		if (nlist > neighborListSize) then
909		#ifdef IS_MPI
910		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 918 | contains
918		end if
919		neighborListSize = size(list)
920		endif
921	<
921	>
922		list(nlist) = j
923		endif
924	<
924	>
925		if (loop .eq. PAIR_LOOP) then
926		vij = 0.0d0
927		fij(1:3) = 0.0d0
928		endif
929	<
929	>
930		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
931		in_switching_region)
932	<
932	>
933		n_in_j = groupStartCol(j+1) - groupStartCol(j)
934	<
934	>
935		do ia = groupStartRow(i), groupStartRow(i+1)-1
936	<
936	>
937		atom1 = groupListRow(ia)
938	<
938	>
939		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
940	<
940	>
941		atom2 = groupListCol(jb)
942	<
942	>
943		if (skipThisPair(atom1, atom2)) cycle inner
944
945		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 981 | contains
981		endif
982		enddo inner
983		enddo
984	<
984	>
985		if (loop .eq. PAIR_LOOP) then
986		if (in_switching_region) then
987		swderiv = vij*dswdr/rgrp
988		fij(1) = fij(1) + swderiv*d_grp(1)
989		fij(2) = fij(2) + swderiv*d_grp(2)
990		fij(3) = fij(3) + swderiv*d_grp(3)
991	<
991	>
992		do ia=groupStartRow(i), groupStartRow(i+1)-1
993		atom1=groupListRow(ia)
994		mf = mfactRow(atom1)
#	Line 726 | Line 1002 | contains
1002		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1003		#endif
1004		enddo
1005	<
1005	>
1006		do jb=groupStartCol(j), groupStartCol(j+1)-1
1007		atom2=groupListCol(jb)
1008		mf = mfactCol(atom2)
#	Line 741 | Line 1017 | contains
1017		#endif
1018		enddo
1019		endif
1020	<
1020	>
1021		if (do_stress) call add_stress_tensor(d_grp, fij)
1022		endif
1023		end if
1024		enddo
1025	+
1026		enddo outer
1027	<
1027	>
1028		if (update_nlist) then
1029		#ifdef IS_MPI
1030		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 1038 | contains
1038		update_nlist = .false.
1039		endif
1040		endif
1041	<
1041	>
1042		if (loop .eq. PREPAIR_LOOP) then
1043		call do_preforce(nlocal, pot)
1044		endif
1045	<
1045	>
1046		enddo
1047	<
1047	>
1048		!! Do timing
1049		#ifdef PROFILE
1050		call cpu_time(forceTimeFinal)
1051		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1052		#endif
1053	<
1053	>
1054		#ifdef IS_MPI
1055		!!distribute forces
1056	<
1056	>
1057		f_temp = 0.0_dp
1058		call scatter(f_Row,f_temp,plan_atom_row_3d)
1059		do i = 1,nlocal
1060		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1061		end do
1062	<
1062	>
1063		f_temp = 0.0_dp
1064		call scatter(f_Col,f_temp,plan_atom_col_3d)
1065		do i = 1,nlocal
1066		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1067		end do
1068	<
1068	>
1069		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1070		t_temp = 0.0_dp
1071		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 1074 | contains
1074		end do
1075		t_temp = 0.0_dp
1076		call scatter(t_Col,t_temp,plan_atom_col_3d)
1077	<
1077	>
1078		do i = 1,nlocal
1079		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1080		end do
1081		endif
1082	<
1082	>
1083		if (do_pot) then
1084		! scatter/gather pot_row into the members of my column
1085		call scatter(pot_Row, pot_Temp, plan_atom_row)
1086	<
1086	>
1087		! scatter/gather pot_local into all other procs
1088		! add resultant to get total pot
1089		do i = 1, nlocal
1090		pot_local = pot_local + pot_Temp(i)
1091		enddo
1092	<
1092	>
1093		pot_Temp = 0.0_DP
1094	<
1094	>
1095		call scatter(pot_Col, pot_Temp, plan_atom_col)
1096		do i = 1, nlocal
1097		pot_local = pot_local + pot_Temp(i)
1098		enddo
1099	<
1099	>
1100		endif
1101		#endif
1102	<
1102	>
1103		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1104	<
1105	<	if (FF_uses_RF .and. SIM_uses_RF) then
1106	<
1104	>
1105	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1106	>
1107		#ifdef IS_MPI
1108		call scatter(rf_Row,rf,plan_atom_row_3d)
1109		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 1111 | contains
1111		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1112		end do
1113		#endif
1114	<
1114	>
1115		do i = 1, nLocal
1116	<
1116	>
1117		rfpot = 0.0_DP
1118		#ifdef IS_MPI
1119		me_i = atid_row(i)
1120		#else
1121		me_i = atid(i)
1122		#endif
1123	+	iHash = InteractionHash(me_i,me_j)
1124
1125	<	if (PropertyMap(me_i)%is_Dipole) then
1126	<
1125	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1126	>
1127		mu_i = getDipoleMoment(me_i)
1128	<
1128	>
1129		!! The reaction field needs to include a self contribution
1130		!! to the field:
1131		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1136 | contains
1136		pot_local = pot_local + rfpot
1137		#else
1138		pot = pot + rfpot
1139	<
1139	>
1140		#endif
1141	<	endif
1141	>	endif
1142		enddo
1143		endif
1144		endif
1145	<
1146	<
1145	>
1146	>
1147		#ifdef IS_MPI
1148	<
1148	>
1149		if (do_pot) then
1150		pot = pot + pot_local
1151		!! we assume the c code will do the allreduce to get the total potential
1152		!! we could do it right here if we needed to...
1153		endif
1154	<
1154	>
1155		if (do_stress) then
1156		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1157		mpi_comm_world,mpi_err)
1158		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1159		mpi_comm_world,mpi_err)
1160		endif
1161	<
1161	>
1162		#else
1163	<
1163	>
1164		if (do_stress) then
1165		tau = tau_Temp
1166		virial = virial_Temp
1167		endif
1168	<
1168	>
1169		#endif
1170	<
1170	>
1171		end subroutine do_force_loop
1172	<
1172	>
1173		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1174		eFrame, A, f, t, pot, vpair, fpair)
1175
#	Line 910 | Line 1188 | contains
1188		real ( kind = dp ), intent(inout) :: d(3)
1189		integer :: me_i, me_j
1190
1191	+	integer :: iHash
1192	+
1193		r = sqrt(rijsq)
1194		vpair = 0.0d0
1195		fpair(1:3) = 0.0d0
#	Line 922 | Line 1202 | contains
1202		me_j = atid(j)
1203		#endif
1204
1205	<	!    write(*,*) i, j, me_i, me_j
1206	<
1207	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1208	<
929	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
930	<	PropertyMap(me_j)%is_LennardJones ) then
931	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932	<	endif
933	<
1205	>	iHash = InteractionHash(me_i, me_j)
1206	>
1207	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1208	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1209		endif
935	–
936	–	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
937	–
938	–	if (PropertyMap(me_i)%is_Electrostatic .and. &
939	–	PropertyMap(me_j)%is_Electrostatic) then
940	–	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941	–	pot, eFrame, f, t, do_pot)
942	–	endif
943	–
944	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	–	if ( PropertyMap(me_i)%is_Dipole .and. &
946	–	PropertyMap(me_j)%is_Dipole) then
947	–	if (FF_uses_RF .and. SIM_uses_RF) then
948	–	call accumulate_rf(i, j, r, eFrame, sw)
949	–	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	–	endif
951	–	endif
952	–	endif
953	–	endif
1210
1211	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1212	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213	+	pot, eFrame, f, t, do_pot)
1214
1215	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1215	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1216
1217	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1218	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1219	<	pot, A, f, t, do_pot)
1217	>	! CHECK ME (RF needs to know about all electrostatic types)
1218	>	call accumulate_rf(i, j, r, eFrame, sw)
1219	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1220		endif
1221	<
1221	>
1222		endif
1223
1224	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1225	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1226	+	pot, A, f, t, do_pot)
1227	+	endif
1228
1229	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1230	<
1231	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
970	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
971	<	pot, A, f, t, do_pot)
972	<	endif
973	<
1229	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1230	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1231	>	pot, A, f, t, do_pot)
1232		endif
1233	+
1234	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1235	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1236	+	pot, A, f, t, do_pot)
1237	+	endif
1238
1239	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1240	<
1241	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980	<	do_pot)
981	<	endif
982	<
1239	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1240	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1241	>	!           pot, A, f, t, do_pot)
1242		endif
1243
1244	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1245	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1246	+	do_pot)
1247	+	endif
1248
1249	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1249	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1250	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1251	>	pot, A, f, t, do_pot)
1252	>	endif
1253
1254	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1255	<	if ( PropertyMap(me_i)%is_Shape .and. &
1256	<	PropertyMap(me_j)%is_Shape ) then
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<
1254	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1255	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1256	>	pot, A, f, t, do_pot)
1257		endif
1258
1259		end subroutine do_pair
#	Line 999 | Line 1261 | contains
1261		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1262		do_pot, do_stress, eFrame, A, f, t, pot)
1263
1264	<	real( kind = dp ) :: pot, sw
1265	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1266	<	real (kind=dp), dimension(9,nLocal) :: A
1267	<	real (kind=dp), dimension(3,nLocal) :: f
1268	<	real (kind=dp), dimension(3,nLocal) :: t
1007	<
1008	<	logical, intent(inout) :: do_pot, do_stress
1009	<	integer, intent(in) :: i, j
1010	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1011	<	real ( kind = dp )                :: r, rc
1012	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1013	<
1014	<	logical :: is_EAM_i, is_EAM_j
1015	<
1016	<	integer :: me_i, me_j
1017	<
1264	>	real( kind = dp ) :: pot, sw
1265	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1266	>	real (kind=dp), dimension(9,nLocal) :: A
1267	>	real (kind=dp), dimension(3,nLocal) :: f
1268	>	real (kind=dp), dimension(3,nLocal) :: t
1269
1270	+	logical, intent(inout) :: do_pot, do_stress
1271	+	integer, intent(in) :: i, j
1272	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1273	+	real ( kind = dp )                :: r, rc
1274	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1275	+
1276	+	integer :: me_i, me_j, iHash
1277	+
1278		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1279
1280		#ifdef IS_MPI
1281	<	me_i = atid_row(i)
1282	<	me_j = atid_col(j)
1281	>	me_i = atid_row(i)
1282	>	me_j = atid_col(j)
1283		#else
1284	<	me_i = atid(i)
1285	<	me_j = atid(j)
1284	>	me_i = atid(i)
1285	>	me_j = atid(j)
1286		#endif
1034	–
1035	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1036	–
1037	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1038	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1039	–
1040	–	endif
1041	–
1042	–	end subroutine do_prepair
1043	–
1044	–
1045	–	subroutine do_preforce(nlocal,pot)
1046	–	integer :: nlocal
1047	–	real( kind = dp ) :: pot
1048	–
1049	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1050	–	call calc_EAM_preforce_Frho(nlocal,pot)
1051	–	endif
1052	–
1053	–
1054	–	end subroutine do_preforce
1055	–
1056	–
1057	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1058	–
1059	–	real (kind = dp), dimension(3) :: q_i
1060	–	real (kind = dp), dimension(3) :: q_j
1061	–	real ( kind = dp ), intent(out) :: r_sq
1062	–	real( kind = dp ) :: d(3), scaled(3)
1063	–	integer i
1064	–
1065	–	d(1:3) = q_j(1:3) - q_i(1:3)
1066	–
1067	–	! Wrap back into periodic box if necessary
1068	–	if ( SIM_uses_PBC ) then
1069	–
1070	–	if( .not.boxIsOrthorhombic ) then
1071	–	! calc the scaled coordinates.
1072	–
1073	–	scaled = matmul(HmatInv, d)
1074	–
1075	–	! wrap the scaled coordinates
1076	–
1077	–	scaled = scaled  - anint(scaled)
1078	–
1079	–
1080	–	! calc the wrapped real coordinates from the wrapped scaled
1081	–	! coordinates
1082	–
1083	–	d = matmul(Hmat,scaled)
1084	–
1085	–	else
1086	–	! calc the scaled coordinates.
1087	–
1088	–	do i = 1, 3
1089	–	scaled(i) = d(i) * HmatInv(i,i)
1090	–
1091	–	! wrap the scaled coordinates
1092	–
1093	–	scaled(i) = scaled(i) - anint(scaled(i))
1094	–
1095	–	! calc the wrapped real coordinates from the wrapped scaled
1096	–	! coordinates
1097	–
1098	–	d(i) = scaled(i)*Hmat(i,i)
1099	–	enddo
1100	–	endif
1101	–
1102	–	endif
1103	–
1104	–	r_sq = dot_product(d,d)
1105	–
1106	–	end subroutine get_interatomic_vector
1107	–
1108	–	subroutine zero_work_arrays()
1109	–
1110	–	#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1287
1288	<	q_group_Row = 0.0_dp
1289	<	q_group_Col = 0.0_dp
1290	<
1291	<	eFrame_Row = 0.0_dp
1292	<	eFrame_Col = 0.0_dp
1293	<
1294	<	A_Row = 0.0_dp
1295	<	A_Col = 0.0_dp
1296	<
1297	<	f_Row = 0.0_dp
1298	<	f_Col = 0.0_dp
1299	<	f_Temp = 0.0_dp
1300	<
1301	<	t_Row = 0.0_dp
1302	<	t_Col = 0.0_dp
1303	<	t_Temp = 0.0_dp
1304	<
1305	<	pot_Row = 0.0_dp
1306	<	pot_Col = 0.0_dp
1307	<	pot_Temp = 0.0_dp
1308	<
1309	<	rf_Row = 0.0_dp
1310	<	rf_Col = 0.0_dp
1311	<	rf_Temp = 0.0_dp
1312	<
1313	<	#endif
1314	<
1315	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1316	<	call clean_EAM()
1317	<	endif
1318	<
1319	<	rf = 0.0_dp
1320	<	tau_Temp = 0.0_dp
1321	<	virial_Temp = 0.0_dp
1322	<	end subroutine zero_work_arrays
1323	<
1324	<	function skipThisPair(atom1, atom2) result(skip_it)
1325	<	integer, intent(in) :: atom1
1326	<	integer, intent(in), optional :: atom2
1327	<	logical :: skip_it
1328	<	integer :: unique_id_1, unique_id_2
1329	<	integer :: me_i,me_j
1330	<	integer :: i
1331	<
1332	<	skip_it = .false.
1333	<
1334	<	!! there are a number of reasons to skip a pair or a particle
1335	<	!! mostly we do this to exclude atoms who are involved in short
1336	<	!! range interactions (bonds, bends, torsions), but we also need
1337	<	!! to exclude some overcounted interactions that result from
1338	<	!! the parallel decomposition
1339	<
1340	<	#ifdef IS_MPI
1341	<	!! in MPI, we have to look up the unique IDs for each atom
1342	<	unique_id_1 = AtomRowToGlobal(atom1)
1343	<	#else
1344	<	!! in the normal loop, the atom numbers are unique
1345	<	unique_id_1 = atom1
1288	>	iHash = InteractionHash(me_i, me_j)
1289	>
1290	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1291	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1292	>	endif
1293	>
1294	>	end subroutine do_prepair
1295	>
1296	>
1297	>	subroutine do_preforce(nlocal,pot)
1298	>	integer :: nlocal
1299	>	real( kind = dp ) :: pot
1300	>
1301	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1302	>	call calc_EAM_preforce_Frho(nlocal,pot)
1303	>	endif
1304	>
1305	>
1306	>	end subroutine do_preforce
1307	>
1308	>
1309	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1310	>
1311	>	real (kind = dp), dimension(3) :: q_i
1312	>	real (kind = dp), dimension(3) :: q_j
1313	>	real ( kind = dp ), intent(out) :: r_sq
1314	>	real( kind = dp ) :: d(3), scaled(3)
1315	>	integer i
1316	>
1317	>	d(1:3) = q_j(1:3) - q_i(1:3)
1318	>
1319	>	! Wrap back into periodic box if necessary
1320	>	if ( SIM_uses_PBC ) then
1321	>
1322	>	if( .not.boxIsOrthorhombic ) then
1323	>	! calc the scaled coordinates.
1324	>
1325	>	scaled = matmul(HmatInv, d)
1326	>
1327	>	! wrap the scaled coordinates
1328	>
1329	>	scaled = scaled  - anint(scaled)
1330	>
1331	>
1332	>	! calc the wrapped real coordinates from the wrapped scaled
1333	>	! coordinates
1334	>
1335	>	d = matmul(Hmat,scaled)
1336	>
1337	>	else
1338	>	! calc the scaled coordinates.
1339	>
1340	>	do i = 1, 3
1341	>	scaled(i) = d(i) * HmatInv(i,i)
1342	>
1343	>	! wrap the scaled coordinates
1344	>
1345	>	scaled(i) = scaled(i) - anint(scaled(i))
1346	>
1347	>	! calc the wrapped real coordinates from the wrapped scaled
1348	>	! coordinates
1349	>
1350	>	d(i) = scaled(i)*Hmat(i,i)
1351	>	enddo
1352	>	endif
1353	>
1354	>	endif
1355	>
1356	>	r_sq = dot_product(d,d)
1357	>
1358	>	end subroutine get_interatomic_vector
1359	>
1360	>	subroutine zero_work_arrays()
1361	>
1362	>	#ifdef IS_MPI
1363	>
1364	>	q_Row = 0.0_dp
1365	>	q_Col = 0.0_dp
1366	>
1367	>	q_group_Row = 0.0_dp
1368	>	q_group_Col = 0.0_dp
1369	>
1370	>	eFrame_Row = 0.0_dp
1371	>	eFrame_Col = 0.0_dp
1372	>
1373	>	A_Row = 0.0_dp
1374	>	A_Col = 0.0_dp
1375	>
1376	>	f_Row = 0.0_dp
1377	>	f_Col = 0.0_dp
1378	>	f_Temp = 0.0_dp
1379	>
1380	>	t_Row = 0.0_dp
1381	>	t_Col = 0.0_dp
1382	>	t_Temp = 0.0_dp
1383	>
1384	>	pot_Row = 0.0_dp
1385	>	pot_Col = 0.0_dp
1386	>	pot_Temp = 0.0_dp
1387	>
1388	>	rf_Row = 0.0_dp
1389	>	rf_Col = 0.0_dp
1390	>	rf_Temp = 0.0_dp
1391	>
1392		#endif
1393	<
1394	<	!! We were called with only one atom, so just check the global exclude
1395	<	!! list for this atom
1396	<	if (.not. present(atom2)) then
1397	<	do i = 1, nExcludes_global
1398	<	if (excludesGlobal(i) == unique_id_1) then
1399	<	skip_it = .true.
1400	<	return
1401	<	end if
1402	<	end do
1403	<	return
1404	<	end if
1405	<
1393	>
1394	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1395	>	call clean_EAM()
1396	>	endif
1397	>
1398	>	rf = 0.0_dp
1399	>	tau_Temp = 0.0_dp
1400	>	virial_Temp = 0.0_dp
1401	>	end subroutine zero_work_arrays
1402	>
1403	>	function skipThisPair(atom1, atom2) result(skip_it)
1404	>	integer, intent(in) :: atom1
1405	>	integer, intent(in), optional :: atom2
1406	>	logical :: skip_it
1407	>	integer :: unique_id_1, unique_id_2
1408	>	integer :: me_i,me_j
1409	>	integer :: i
1410	>
1411	>	skip_it = .false.
1412	>
1413	>	!! there are a number of reasons to skip a pair or a particle
1414	>	!! mostly we do this to exclude atoms who are involved in short
1415	>	!! range interactions (bonds, bends, torsions), but we also need
1416	>	!! to exclude some overcounted interactions that result from
1417	>	!! the parallel decomposition
1418	>
1419		#ifdef IS_MPI
1420	<	unique_id_2 = AtomColToGlobal(atom2)
1420	>	!! in MPI, we have to look up the unique IDs for each atom
1421	>	unique_id_1 = AtomRowToGlobal(atom1)
1422		#else
1423	<	unique_id_2 = atom2
1423	>	!! in the normal loop, the atom numbers are unique
1424	>	unique_id_1 = atom1
1425		#endif
1426	<
1426	>
1427	>	!! We were called with only one atom, so just check the global exclude
1428	>	!! list for this atom
1429	>	if (.not. present(atom2)) then
1430	>	do i = 1, nExcludes_global
1431	>	if (excludesGlobal(i) == unique_id_1) then
1432	>	skip_it = .true.
1433	>	return
1434	>	end if
1435	>	end do
1436	>	return
1437	>	end if
1438	>
1439		#ifdef IS_MPI
1440	<	!! this situation should only arise in MPI simulations
1441	<	if (unique_id_1 == unique_id_2) then
1442	<	skip_it = .true.
1197	<	return
1198	<	end if
1199	<
1200	<	!! this prevents us from doing the pair on multiple processors
1201	<	if (unique_id_1 < unique_id_2) then
1202	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1203	<	skip_it = .true.
1204	<	return
1205	<	endif
1206	<	else
1207	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1208	<	skip_it = .true.
1209	<	return
1210	<	endif
1211	<	endif
1440	>	unique_id_2 = AtomColToGlobal(atom2)
1441	>	#else
1442	>	unique_id_2 = atom2
1443		#endif
1444	<
1445	<	!! the rest of these situations can happen in all simulations:
1446	<	do i = 1, nExcludes_global
1447	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1448	<	(excludesGlobal(i) == unique_id_2)) then
1449	<	skip_it = .true.
1450	<	return
1451	<	endif
1452	<	enddo
1453	<
1454	<	do i = 1, nSkipsForAtom(atom1)
1455	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1456	<	skip_it = .true.
1457	<	return
1458	<	endif
1459	<	end do
1460	<
1461	<	return
1462	<	end function skipThisPair
1463	<
1464	<	function FF_UsesDirectionalAtoms() result(doesit)
1465	<	logical :: doesit
1466	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1467	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1468	<	FF_uses_GayBerne .or. FF_uses_Shapes
1469	<	end function FF_UsesDirectionalAtoms
1470	<
1471	<	function FF_RequiresPrepairCalc() result(doesit)
1472	<	logical :: doesit
1473	<	doesit = FF_uses_EAM
1474	<	end function FF_RequiresPrepairCalc
1475	<
1476	<	function FF_RequiresPostpairCalc() result(doesit)
1477	<	logical :: doesit
1478	<	doesit = FF_uses_RF
1479	<	end function FF_RequiresPostpairCalc
1480	<
1444	>
1445	>	#ifdef IS_MPI
1446	>	!! this situation should only arise in MPI simulations
1447	>	if (unique_id_1 == unique_id_2) then
1448	>	skip_it = .true.
1449	>	return
1450	>	end if
1451	>
1452	>	!! this prevents us from doing the pair on multiple processors
1453	>	if (unique_id_1 < unique_id_2) then
1454	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1455	>	skip_it = .true.
1456	>	return
1457	>	endif
1458	>	else
1459	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1460	>	skip_it = .true.
1461	>	return
1462	>	endif
1463	>	endif
1464	>	#endif
1465	>
1466	>	!! the rest of these situations can happen in all simulations:
1467	>	do i = 1, nExcludes_global
1468	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1469	>	(excludesGlobal(i) == unique_id_2)) then
1470	>	skip_it = .true.
1471	>	return
1472	>	endif
1473	>	enddo
1474	>
1475	>	do i = 1, nSkipsForAtom(atom1)
1476	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1477	>	skip_it = .true.
1478	>	return
1479	>	endif
1480	>	end do
1481	>
1482	>	return
1483	>	end function skipThisPair
1484	>
1485	>	function FF_UsesDirectionalAtoms() result(doesit)
1486	>	logical :: doesit
1487	>	doesit = FF_uses_DirectionalAtoms
1488	>	end function FF_UsesDirectionalAtoms
1489	>
1490	>	function FF_RequiresPrepairCalc() result(doesit)
1491	>	logical :: doesit
1492	>	doesit = FF_uses_EAM
1493	>	end function FF_RequiresPrepairCalc
1494	>
1495	>	function FF_RequiresPostpairCalc() result(doesit)
1496	>	logical :: doesit
1497	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1498	>	end function FF_RequiresPostpairCalc
1499	>
1500		#ifdef PROFILE
1501	<	function getforcetime() result(totalforcetime)
1502	<	real(kind=dp) :: totalforcetime
1503	<	totalforcetime = forcetime
1504	<	end function getforcetime
1501	>	function getforcetime() result(totalforcetime)
1502	>	real(kind=dp) :: totalforcetime
1503	>	totalforcetime = forcetime
1504	>	end function getforcetime
1505		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1506
1507	<	subroutine add_stress_tensor(dpair, fpair)
1508	<
1509	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1510	<
1511	<	! because the d vector is the rj - ri vector, and
1512	<	! because fx, fy, fz are the force on atom i, we need a
1513	<	! negative sign here:
1514	<
1515	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1516	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1517	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1518	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1519	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1520	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1521	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1522	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1523	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1524	<
1525	<	virial_Temp = virial_Temp + &
1526	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1527	<
1528	<	end subroutine add_stress_tensor
1529	<
1507	>	!! This cleans componets of force arrays belonging only to fortran
1508	>
1509	>	subroutine add_stress_tensor(dpair, fpair)
1510	>
1511	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1512	>
1513	>	! because the d vector is the rj - ri vector, and
1514	>	! because fx, fy, fz are the force on atom i, we need a
1515	>	! negative sign here:
1516	>
1517	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1518	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1519	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1520	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1521	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1522	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1523	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1524	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1525	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1526	>
1527	>	virial_Temp = virial_Temp + &
1528	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1529	>
1530	>	end subroutine add_stress_tensor
1531	>
1532		end module doForces

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