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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2398 by chrisfen, Wed Oct 26 23:31:18 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 1.63 2005-10-26 23:31:18 chrisfen Exp $, $Date: 2005-10-26 23:31:18 $, $Name: not supported by cvs2svn $, $Revision: 1.63 $
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
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
#	Line 73 | Line 72 | module doForces
72
73		#define __FORTRAN90
74		#include "UseTheForce/fSwitchingFunction.h"
75	+	#include "UseTheForce/fCutoffPolicy.h"
76	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
80	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveDefaultCutoffs = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
92		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
97	–	logical, save :: FF_uses_RF
95
96		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
97		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
110	–	logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: electrostaticSummationMethod
103
104		public :: init_FF
105	+	public :: setDefaultCutoffs
106		public :: do_force_loop
107	<	public :: setRlistDF
107	>	public :: createInteractionHash
108	>	public :: createGtypeCutoffMap
109	>	public :: getStickyCut
110	>	public :: getStickyPowerCut
111	>	public :: getGayBerneCut
112	>	public :: getEAMCut
113	>	public :: getShapeCut
114
115		#ifdef PROFILE
116		public :: getforcetime
#	Line 125 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
127	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
128
129	<	type :: Properties
130	<	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
129	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
130	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
131
132	<	type(Properties), dimension(:),allocatable :: PropertyMap
132	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
133	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
134	>	type ::gtypeCutoffs
135	>	real(kind=dp) :: rcut
136	>	real(kind=dp) :: rcutsq
137	>	real(kind=dp) :: rlistsq
138	>	end type gtypeCutoffs
139	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
140
141	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	+	real(kind=dp),save :: listSkin
144	+
145		contains
146
147	<	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)
147	>	subroutine createInteractionHash(status)
148		integer :: nAtypes
149	<	integer :: status
149	>	integer, intent(out) :: status
150		integer :: i
151	<	logical :: thisProperty
152	<	real (kind=DP) :: thisDPproperty
151	>	integer :: j
152	>	integer :: iHash
153	>	!! Test Types
154	>	logical :: i_is_LJ
155	>	logical :: i_is_Elect
156	>	logical :: i_is_Sticky
157	>	logical :: i_is_StickyP
158	>	logical :: i_is_GB
159	>	logical :: i_is_EAM
160	>	logical :: i_is_Shape
161	>	logical :: j_is_LJ
162	>	logical :: j_is_Elect
163	>	logical :: j_is_Sticky
164	>	logical :: j_is_StickyP
165	>	logical :: j_is_GB
166	>	logical :: j_is_EAM
167	>	logical :: j_is_Shape
168	>	real(kind=dp) :: myRcut
169
170	<	status = 0
170	>	status = 0
171
172	+	if (.not. associated(atypes)) then
173	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	+	status = -1
175	+	return
176	+	endif
177	+
178		nAtypes = getSize(atypes)
179	<
179	>
180		if (nAtypes == 0) then
181		status = -1
182		return
183		end if
184	<
185	<	if (.not. allocated(PropertyMap)) then
186	<	allocate(PropertyMap(nAtypes))
184	>
185	>	if (.not. allocated(InteractionHash)) then
186	>	allocate(InteractionHash(nAtypes,nAtypes))
187	>	else
188	>	deallocate(InteractionHash)
189	>	allocate(InteractionHash(nAtypes,nAtypes))
190		endif
191
192	+	if (.not. allocated(atypeMaxCutoff)) then
193	+	allocate(atypeMaxCutoff(nAtypes))
194	+	else
195	+	deallocate(atypeMaxCutoff)
196	+	allocate(atypeMaxCutoff(nAtypes))
197	+	endif
198	+
199		do i = 1, nAtypes
200	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
201	<	PropertyMap(i)%is_Directional = thisProperty
200	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
201	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
202	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
203	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
204	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
205	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
206	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
207
208	<	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
208	>	do j = i, nAtypes
209
210	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
211	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
210	>	iHash = 0
211	>	myRcut = 0.0_dp
212
213	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
214	<	PropertyMap(i)%is_Quadrupole = thisProperty
213	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
214	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
215	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
216	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
217	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
218	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
219	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
220
221	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
222	<	PropertyMap(i)%is_Sticky = thisProperty
221	>	if (i_is_LJ .and. j_is_LJ) then
222	>	iHash = ior(iHash, LJ_PAIR)
223	>	endif
224	>
225	>	if (i_is_Elect .and. j_is_Elect) then
226	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
227	>	endif
228	>
229	>	if (i_is_Sticky .and. j_is_Sticky) then
230	>	iHash = ior(iHash, STICKY_PAIR)
231	>	endif
232
233	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
234	<	PropertyMap(i)%is_GayBerne = thisProperty
233	>	if (i_is_StickyP .and. j_is_StickyP) then
234	>	iHash = ior(iHash, STICKYPOWER_PAIR)
235	>	endif
236
237	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
238	<	PropertyMap(i)%is_EAM = thisProperty
237	>	if (i_is_EAM .and. j_is_EAM) then
238	>	iHash = ior(iHash, EAM_PAIR)
239	>	endif
240
241	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
242	<	PropertyMap(i)%is_Shape = thisProperty
241	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
242	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
243	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
244
245	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
246	<	PropertyMap(i)%is_FLARB = thisProperty
245	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
246	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
247	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
248	>
249	>
250	>	InteractionHash(i,j) = iHash
251	>	InteractionHash(j,i) = iHash
252	>
253	>	end do
254	>
255		end do
256
257	<	havePropertyMap = .true.
257	>	haveInteractionHash = .true.
258	>	end subroutine createInteractionHash
259
260	<	end subroutine createPropertyMap
260	>	subroutine createGtypeCutoffMap(stat)
261	>
262	>	integer, intent(out), optional :: stat
263	>	logical :: i_is_LJ
264	>	logical :: i_is_Elect
265	>	logical :: i_is_Sticky
266	>	logical :: i_is_StickyP
267	>	logical :: i_is_GB
268	>	logical :: i_is_EAM
269	>	logical :: i_is_Shape
270	>	logical :: GtypeFound
271	>
272	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
273	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
274	>	integer :: nGroupsInRow
275	>	integer :: nGroupsInCol
276	>	integer :: nGroupTypesRow,nGroupTypesCol
277	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
278	>	real(kind=dp) :: biggestAtypeCutoff
279	>
280	>	stat = 0
281	>	if (.not. haveInteractionHash) then
282	>	call createInteractionHash(myStatus)
283	>	if (myStatus .ne. 0) then
284	>	write(default_error, *) 'createInteractionHash failed in doForces!'
285	>	stat = -1
286	>	return
287	>	endif
288	>	endif
289	>	#ifdef IS_MPI
290	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
291	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
292	>	#endif
293	>	nAtypes = getSize(atypes)
294	>	! Set all of the initial cutoffs to zero.
295	>	atypeMaxCutoff = 0.0_dp
296	>	do i = 1, nAtypes
297	>	if (SimHasAtype(i)) then
298	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
299	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
300	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
301	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
302	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
303	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
304	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
305	>
306	>
307	>	if (haveDefaultCutoffs) then
308	>	atypeMaxCutoff(i) = defaultRcut
309	>	else
310	>	if (i_is_LJ) then
311	>	thisRcut = getSigma(i) * 2.5_dp
312	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	>	endif
314	>	if (i_is_Elect) then
315	>	thisRcut = defaultRcut
316	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
317	>	endif
318	>	if (i_is_Sticky) then
319	>	thisRcut = getStickyCut(i)
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_StickyP) then
323	>	thisRcut = getStickyPowerCut(i)
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_GB) then
327	>	thisRcut = getGayBerneCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_EAM) then
331	>	thisRcut = getEAMCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_Shape) then
335	>	thisRcut = getShapeCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	endif
339	>
340	>
341	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
342	>	biggestAtypeCutoff = atypeMaxCutoff(i)
343	>	endif
344	>
345	>	endif
346	>	enddo
347	>
348	>
349	>
350	>	istart = 1
351	>	jstart = 1
352	>	#ifdef IS_MPI
353	>	iend = nGroupsInRow
354	>	jend = nGroupsInCol
355	>	#else
356	>	iend = nGroups
357	>	jend = nGroups
358	>	#endif
359	>
360	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
361	>	if(.not.allocated(groupToGtypeRow)) then
362	>	!  allocate(groupToGtype(iend))
363	>	allocate(groupToGtypeRow(iend))
364	>	else
365	>	deallocate(groupToGtypeRow)
366	>	allocate(groupToGtypeRow(iend))
367	>	endif
368	>	if(.not.allocated(groupMaxCutoffRow)) then
369	>	allocate(groupMaxCutoffRow(iend))
370	>	else
371	>	deallocate(groupMaxCutoffRow)
372	>	allocate(groupMaxCutoffRow(iend))
373	>	end if
374	>
375	>	if(.not.allocated(gtypeMaxCutoffRow)) then
376	>	allocate(gtypeMaxCutoffRow(iend))
377	>	else
378	>	deallocate(gtypeMaxCutoffRow)
379	>	allocate(gtypeMaxCutoffRow(iend))
380	>	endif
381	>
382	>
383	>	#ifdef IS_MPI
384	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
385	>	if(.not.associated(groupToGtypeCol)) then
386	>	allocate(groupToGtypeCol(jend))
387	>	else
388	>	deallocate(groupToGtypeCol)
389	>	allocate(groupToGtypeCol(jend))
390	>	end if
391	>
392	>	if(.not.associated(groupToGtypeCol)) then
393	>	allocate(groupToGtypeCol(jend))
394	>	else
395	>	deallocate(groupToGtypeCol)
396	>	allocate(groupToGtypeCol(jend))
397	>	end if
398	>	if(.not.associated(gtypeMaxCutoffCol)) then
399	>	allocate(gtypeMaxCutoffCol(jend))
400	>	else
401	>	deallocate(gtypeMaxCutoffCol)
402	>	allocate(gtypeMaxCutoffCol(jend))
403	>	end if
404	>
405	>	groupMaxCutoffCol = 0.0_dp
406	>	gtypeMaxCutoffCol = 0.0_dp
407	>
408	>	#endif
409	>	groupMaxCutoffRow = 0.0_dp
410	>	gtypeMaxCutoffRow = 0.0_dp
411	>
412	>
413	>	!! first we do a single loop over the cutoff groups to find the
414	>	!! largest cutoff for any atypes present in this group.  We also
415	>	!! create gtypes at this point.
416	>
417	>	tol = 1.0d-6
418	>	nGroupTypesRow = 0
419	>
420	>	do i = istart, iend
421	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
422	>	groupMaxCutoffRow(i) = 0.0_dp
423	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
424	>	atom1 = groupListRow(ia)
425	>	#ifdef IS_MPI
426	>	me_i = atid_row(atom1)
427	>	#else
428	>	me_i = atid(atom1)
429	>	#endif
430	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
431	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
432	>	endif
433	>	enddo
434	>
435	>	if (nGroupTypesRow.eq.0) then
436	>	nGroupTypesRow = nGroupTypesRow + 1
437	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
438	>	groupToGtypeRow(i) = nGroupTypesRow
439	>	else
440	>	GtypeFound = .false.
441	>	do g = 1, nGroupTypesRow
442	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
443	>	groupToGtypeRow(i) = g
444	>	GtypeFound = .true.
445	>	endif
446	>	enddo
447	>	if (.not.GtypeFound) then
448	>	nGroupTypesRow = nGroupTypesRow + 1
449	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	>	groupToGtypeRow(i) = nGroupTypesRow
451	>	endif
452	>	endif
453	>	enddo
454	>
455	>	#ifdef IS_MPI
456	>	do j = jstart, jend
457	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
458	>	groupMaxCutoffCol(j) = 0.0_dp
459	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
460	>	atom1 = groupListCol(ja)
461
462	+	me_j = atid_col(atom1)
463	+
464	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
465	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
466	+	endif
467	+	enddo
468	+
469	+	if (nGroupTypesCol.eq.0) then
470	+	nGroupTypesCol = nGroupTypesCol + 1
471	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
472	+	groupToGtypeCol(j) = nGroupTypesCol
473	+	else
474	+	GtypeFound = .false.
475	+	do g = 1, nGroupTypesCol
476	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
477	+	groupToGtypeCol(j) = g
478	+	GtypeFound = .true.
479	+	endif
480	+	enddo
481	+	if (.not.GtypeFound) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	endif
486	+	endif
487	+	enddo
488	+
489	+	#else
490	+	! Set pointers to information we just found
491	+	nGroupTypesCol = nGroupTypesRow
492	+	groupToGtypeCol => groupToGtypeRow
493	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
494	+	groupMaxCutoffCol => groupMaxCutoffRow
495	+	#endif
496	+
497	+
498	+
499	+
500	+
501	+	!! allocate the gtypeCutoffMap here.
502	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
503	+	!! then we do a double loop over all the group TYPES to find the cutoff
504	+	!! map between groups of two types
505	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
506	+
507	+	do i = 1, nGroupTypesRow
508	+	do j = 1, nGroupTypesCol
509	+
510	+	select case(cutoffPolicy)
511	+	case(TRADITIONAL_CUTOFF_POLICY)
512	+	thisRcut = tradRcut
513	+	case(MIX_CUTOFF_POLICY)
514	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
515	+	case(MAX_CUTOFF_POLICY)
516	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
517	+	case default
518	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
519	+	return
520	+	end select
521	+	gtypeCutoffMap(i,j)%rcut = thisRcut
522	+	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
526	+
527	+	! sanity check
528	+
529	+	if (haveDefaultCutoffs) then
530	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
531	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
532	+	endif
533	+	endif
534	+	enddo
535	+	enddo
536	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
537	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
538	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
539	+	#ifdef IS_MPI
540	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
541	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
542	+	#endif
543	+	groupMaxCutoffCol => null()
544	+	gtypeMaxCutoffCol => null()
545	+
546	+	haveGtypeCutoffMap = .true.
547	+	end subroutine createGtypeCutoffMap
548	+
549	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	+	integer, intent(in) :: cutPolicy
552	+
553	+	defaultRcut = defRcut
554	+	defaultRsw = defRsw
555	+	defaultRlist = defRlist
556	+	cutoffPolicy = cutPolicy
557	+
558	+	haveDefaultCutoffs = .true.
559	+	end subroutine setDefaultCutoffs
560	+
561	+	subroutine setCutoffPolicy(cutPolicy)
562	+
563	+	integer, intent(in) :: cutPolicy
564	+	cutoffPolicy = cutPolicy
565	+	call createGtypeCutoffMap()
566	+	end subroutine setCutoffPolicy
567	+
568	+
569		subroutine setSimVariables()
570		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()
571		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
572		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574		SIM_uses_PBC = SimUsesPBC()
#	Line 241 | Line 584 | contains
584		integer :: myStatus
585
586		error = 0
244	–
245	–	if (.not. havePropertyMap) then
587
588	<	myStatus = 0
588	>	if (.not. haveInteractionHash) then
589	>	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
596	>	endif
597
598	<	call createPropertyMap(myStatus)
599	<
598	>	if (.not. haveGtypeCutoffMap) then
599	>	myStatus = 0
600	>	call createGtypeCutoffMap(myStatus)
601		if (myStatus .ne. 0) then
602	<	write(default_error, *) 'createPropertyMap failed in doForces!'
602	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
603		error = -1
604		return
605		endif
#	Line 259 | Line 609 | contains
609		call setSimVariables()
610		endif
611
612	<	if (.not. haveRlist) then
613	<	write(default_error, *) 'rList has not been set in doForces!'
614	<	error = -1
615	<	return
616	<	endif
612	>	!  if (.not. haveRlist) then
613	>	!     write(default_error, *) 'rList has not been set in doForces!'
614	>	!     error = -1
615	>	!     return
616	>	!  endif
617
618		if (.not. haveNeighborList) then
619		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 636 | contains
636		#endif
637		return
638		end subroutine doReadyCheck
289	–
639
291	–	subroutine init_FF(use_RF_c, thisStat)
640
641	<	logical, intent(in) :: use_RF_c
641	>	subroutine init_FF(thisESM, thisStat)
642
643	+	integer, intent(in) :: thisESM
644		integer, intent(out) :: thisStat
645		integer :: my_status, nMatches
646		integer, pointer :: MatchList(:) => null()
#	Line 300 | Line 649 | contains
649		!! assume things are copacetic, unless they aren't
650		thisStat = 0
651
652	<	!! Fortran's version of a cast:
653	<	FF_uses_RF = use_RF_c
305	<
652	>	electrostaticSummationMethod = thisESM
653	>
654		!! init_FF is called *after* all of the atom types have been
655		!! defined in atype_module using the new_atype subroutine.
656		!!
657		!! this will scan through the known atypes and figure out what
658		!! interactions are used by the force field.
659	<
659	>
660		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
661		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
662		FF_uses_GayBerne = .false.
663		FF_uses_EAM = .false.
664	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
664	>
665		call getMatchingElementList(atypes, "is_Directional", .true., &
666		nMatches, MatchList)
667		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
668
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	–
669		call getMatchingElementList(atypes, "is_Dipole", .true., &
670		nMatches, MatchList)
671	<	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
359	<
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
671	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
672
673		call getMatchingElementList(atypes, "is_GayBerne", .true., &
674		nMatches, MatchList)
675	<	if (nMatches .gt. 0) then
676	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
675	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
676	>
677		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
678		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
679
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
680
388	–	!! Assume sanity (for the sake of argument)
681		haveSaneForceField = .true.
390	–
391	–	!! check to make sure the FF_uses_RF setting makes sense
392	–
393	–	if (FF_uses_dipoles) then
394	–	if (FF_uses_RF) then
395	–	dielect = getDielect()
396	–	call initialize_rf(dielect)
397	–	endif
398	–	else
399	–	if (FF_uses_RF) then
400	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
401	–	thisStat = -1
402	–	haveSaneForceField = .false.
403	–	return
404	–	endif
405	–	endif
682
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	–
683		if (FF_uses_EAM) then
684	<	call init_EAM_FF(my_status)
684	>	call init_EAM_FF(my_status)
685		if (my_status /= 0) then
686		write(default_error, *) "init_EAM_FF returned a bad status"
687		thisStat = -1
#	Line 424 | Line 690 | contains
690		end if
691		endif
692
427	–	if (FF_uses_GayBerne) then
428	–	call check_gb_pair_FF(my_status)
429	–	if (my_status .ne. 0) then
430	–	thisStat = -1
431	–	haveSaneForceField = .false.
432	–	return
433	–	endif
434	–	endif
435	–
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
693		if (.not. haveNeighborList) then
694		!! Create neighbor lists
695		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 699 | contains
699		return
700		endif
701		haveNeighborList = .true.
702	<	endif
703	<
702	>	endif
703	>
704		end subroutine init_FF
451	–
705
706	+
707		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
708		!------------------------------------------------------------->
709		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 469 | Line 723 | contains
723
724		!! Stress Tensor
725		real( kind = dp), dimension(9) :: tau
726	<	real ( kind = dp ) :: pot
726	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
727		logical ( kind = 2) :: do_pot_c, do_stress_c
728		logical :: do_pot
729		logical :: do_stress
730		logical :: in_switching_region
731		#ifdef IS_MPI
732	<	real( kind = DP ) :: pot_local
732	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
733		integer :: nAtomsInRow
734		integer :: nAtomsInCol
735		integer :: nprocs
#	Line 490 | Line 744 | contains
744		integer :: nlist
745		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
746		real( kind = DP ) :: sw, dswdr, swderiv, mf
747	+	real( kind = DP ) :: rVal
748		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
749		real(kind=dp) :: rfpot, mu_i, virial
750		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 499 | Line 754 | contains
754		integer :: localError
755		integer :: propPack_i, propPack_j
756		integer :: loopStart, loopEnd, loop
757	+	integer :: iHash
758	+	integer :: i1
759	+	logical :: indirect_only
760	+
761
503	–	real(kind=dp) :: listSkin = 1.0
504	–
762		!! initialize local variables
763	<
763	>
764		#ifdef IS_MPI
765		pot_local = 0.0_dp
766		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 770 | contains
770		#else
771		natoms = nlocal
772		#endif
773	<
773	>
774		call doReadyCheck(localError)
775		if ( localError .ne. 0 ) then
776		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 778 | contains
778		return
779		end if
780		call zero_work_arrays()
781	<
781	>
782		do_pot = do_pot_c
783		do_stress = do_stress_c
784	<
784	>
785		! Gather all information needed by all force loops:
786	<
786	>
787		#ifdef IS_MPI
788	<
788	>
789		call gather(q, q_Row, plan_atom_row_3d)
790		call gather(q, q_Col, plan_atom_col_3d)
791
792		call gather(q_group, q_group_Row, plan_group_row_3d)
793		call gather(q_group, q_group_Col, plan_group_col_3d)
794	<
794	>
795		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
796		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
797		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
798	<
798	>
799		call gather(A, A_Row, plan_atom_row_rotation)
800		call gather(A, A_Col, plan_atom_col_rotation)
801		endif
802	<
802	>
803		#endif
804	<
804	>
805		!! Begin force loop timing:
806		#ifdef PROFILE
807		call cpu_time(forceTimeInitial)
808		nloops = nloops + 1
809		#endif
810	<
810	>
811		loopEnd = PAIR_LOOP
812		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
813		loopStart = PREPAIR_LOOP
#	Line 565 | Line 822 | contains
822		if (loop .eq. loopStart) then
823		#ifdef IS_MPI
824		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
825	<	update_nlist)
825	>	update_nlist)
826		#else
827		call checkNeighborList(nGroups, q_group, listSkin, &
828	<	update_nlist)
828	>	update_nlist)
829		#endif
830		endif
831	<
831	>
832		if (update_nlist) then
833		!! save current configuration and construct neighbor list
834		#ifdef IS_MPI
#	Line 582 | Line 839 | contains
839		neighborListSize = size(list)
840		nlist = 0
841		endif
842	<
842	>
843		istart = 1
844		#ifdef IS_MPI
845		iend = nGroupsInRow
#	Line 592 | Line 849 | contains
849		outer: do i = istart, iend
850
851		if (update_nlist) point(i) = nlist + 1
852	<
852	>
853		n_in_i = groupStartRow(i+1) - groupStartRow(i)
854	<
854	>
855		if (update_nlist) then
856		#ifdef IS_MPI
857		jstart = 1
#	Line 609 | Line 866 | contains
866		! make sure group i has neighbors
867		if (jstart .gt. jend) cycle outer
868		endif
869	<
869	>
870		do jnab = jstart, jend
871		if (update_nlist) then
872		j = jnab
#	Line 618 | Line 875 | contains
875		endif
876
877		#ifdef IS_MPI
878	+	me_j = atid_col(j)
879		call get_interatomic_vector(q_group_Row(:,i), &
880		q_group_Col(:,j), d_grp, rgrpsq)
881		#else
882	+	me_j = atid(j)
883		call get_interatomic_vector(q_group(:,i), &
884		q_group(:,j), d_grp, rgrpsq)
885	<	#endif
885	>	#endif
886
887	<	if (rgrpsq < rlistsq) then
887	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
888		if (update_nlist) then
889		nlist = nlist + 1
890	<
890	>
891		if (nlist > neighborListSize) then
892		#ifdef IS_MPI
893		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 901 | contains
901		end if
902		neighborListSize = size(list)
903		endif
904	<
904	>
905		list(nlist) = j
906		endif
907	<
907	>
908		if (loop .eq. PAIR_LOOP) then
909		vij = 0.0d0
910		fij(1:3) = 0.0d0
911		endif
912	<
912	>
913		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
914		in_switching_region)
915	<
915	>
916		n_in_j = groupStartCol(j+1) - groupStartCol(j)
917	<
917	>
918		do ia = groupStartRow(i), groupStartRow(i+1)-1
919	<
919	>
920		atom1 = groupListRow(ia)
921	<
921	>
922		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
923	<
923	>
924		atom2 = groupListCol(jb)
666	–
667	–	if (skipThisPair(atom1, atom2)) cycle inner
925
926	+	indirect_only = .false.
927	+
928	+	if (skipThisPair(atom1, atom2)) then
929	+	if (electrostaticSummationMethod.ne.REACTION_FIELD) then
930	+	cycle inner
931	+	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
#	Line 692 | Line 960 | contains
960		else
961		#ifdef IS_MPI
962		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
963	<	do_pot, &
964	<	eFrame, A, f, t, pot_local, vpair, fpair)
963	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
964	>	fpair, d_grp, rgrp, indirect_only)
965		#else
966		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
967	<	do_pot,  &
968	<	eFrame, A, f, t, pot, vpair, fpair)
967	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
968	>	d_grp, rgrp, indirect_only)
969		#endif
970
971		vij = vij + vpair
#	Line 705 | Line 973 | contains
973		endif
974		enddo inner
975		enddo
976	<
976	>
977		if (loop .eq. PAIR_LOOP) then
978		if (in_switching_region) then
979		swderiv = vij*dswdr/rgrp
980		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	<
983	>
984		do ia=groupStartRow(i), groupStartRow(i+1)-1
985		atom1=groupListRow(ia)
986		mf = mfactRow(atom1)
#	Line 726 | Line 994 | contains
994		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
995		#endif
996		enddo
997	<
997	>
998		do jb=groupStartCol(j), groupStartCol(j+1)-1
999		atom2=groupListCol(jb)
1000		mf = mfactCol(atom2)
#	Line 741 | Line 1009 | contains
1009		#endif
1010		enddo
1011		endif
1012	<
1012	>
1013		if (do_stress) call add_stress_tensor(d_grp, fij)
1014		endif
1015		end if
1016		enddo
1017	+
1018		enddo outer
1019	<
1019	>
1020		if (update_nlist) then
1021		#ifdef IS_MPI
1022		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 1030 | contains
1030		update_nlist = .false.
1031		endif
1032		endif
1033	<
1033	>
1034		if (loop .eq. PREPAIR_LOOP) then
1035		call do_preforce(nlocal, pot)
1036		endif
1037	<
1037	>
1038		enddo
1039	<
1039	>
1040		!! Do timing
1041		#ifdef PROFILE
1042		call cpu_time(forceTimeFinal)
1043		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1044		#endif
1045	<
1045	>
1046		#ifdef IS_MPI
1047		!!distribute forces
1048	<
1048	>
1049		f_temp = 0.0_dp
1050		call scatter(f_Row,f_temp,plan_atom_row_3d)
1051		do i = 1,nlocal
1052		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1053		end do
1054	<
1054	>
1055		f_temp = 0.0_dp
1056		call scatter(f_Col,f_temp,plan_atom_col_3d)
1057		do i = 1,nlocal
1058		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1059		end do
1060	<
1060	>
1061		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1062		t_temp = 0.0_dp
1063		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 1066 | contains
1066		end do
1067		t_temp = 0.0_dp
1068		call scatter(t_Col,t_temp,plan_atom_col_3d)
1069	<
1069	>
1070		do i = 1,nlocal
1071		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1072		end do
1073		endif
1074	<
1074	>
1075		if (do_pot) then
1076		! scatter/gather pot_row into the members of my column
1077	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1078	<
1077	>	do i = 1,LR_POT_TYPES
1078	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1079	>	end do
1080		! scatter/gather pot_local into all other procs
1081		! add resultant to get total pot
1082		do i = 1, nlocal
1083	<	pot_local = pot_local + pot_Temp(i)
1083	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1084	>	+ pot_Temp(1:LR_POT_TYPES,i)
1085		enddo
1086	<
1086	>
1087		pot_Temp = 0.0_DP
1088	<
1089	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1088	>	do i = 1,LR_POT_TYPES
1089	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1090	>	end do
1091		do i = 1, nlocal
1092	<	pot_local = pot_local + pot_Temp(i)
1092	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1093	>	+ pot_Temp(1:LR_POT_TYPES,i)
1094		enddo
1095	<
1095	>
1096		endif
1097		#endif
1098	<
1099	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1100	<
828	<	if (FF_uses_RF .and. SIM_uses_RF) then
1098	>
1099	>	if (SIM_requires_postpair_calc) then
1100	>	do i = 1, nlocal
1101
1102	<	#ifdef IS_MPI
1103	<	call scatter(rf_Row,rf,plan_atom_row_3d)
832	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
833	<	do i = 1,nlocal
834	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
835	<	end do
836	<	#endif
1102	>	! we loop only over the local atoms, so we don't need row and column
1103	>	! lookups for the types
1104
1105	<	do i = 1, nLocal
1106	<
1107	<	rfpot = 0.0_DP
1105	>	me_i = atid(i)
1106	>
1107	>	! is the atom electrostatic?  See if it would have an
1108	>	! electrostatic interaction with itself
1109	>	iHash = InteractionHash(me_i,me_i)
1110	>
1111	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1112		#ifdef IS_MPI
1113	<	me_i = atid_row(i)
1113	>	call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1114	>	t, do_pot)
1115		#else
1116	<	me_i = atid(i)
1116	>	call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1117	>	t, do_pot)
1118		#endif
1119	+	endif
1120	+
1121	+	! loop over the excludes to accumulate any additional RF components
1122	+
1123	+	do i1 = 1, nSkipsForAtom(i)
1124	+	j = skipsForAtom(i, i1)
1125
1126	<	if (PropertyMap(me_i)%is_Dipole) then
1127	<
1128	<	mu_i = getDipoleMoment(me_i)
1129	<
1130	<	!! The reaction field needs to include a self contribution
1131	<	!! to the field:
1132	<	call accumulate_self_rf(i, mu_i, eFrame)
854	<	!! Get the reaction field contribution to the
855	<	!! potential and torques:
856	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1126	>	! prevent overcounting of the skips
1127	>	if (i.lt.j) then
1128	>	call get_interatomic_vector(q(:,i), &
1129	>	q(:,j), d_atm, ratmsq)
1130	>	rVal = dsqrt(ratmsq)
1131	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1132	>	in_switching_region)
1133		#ifdef IS_MPI
1134	<	pot_local = pot_local + rfpot
1134	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, &
1135	>	pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1136		#else
1137	<	pot = pot + rfpot
1138	<
1137	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, vpair, &
1138	>	pot(ELECTROSTATIC_POT), f, t, do_pot)
1139		#endif
1140	<	endif
1140	>	endif
1141		enddo
1142	<	endif
1142	>	enddo
1143		endif
1144
868	–
1145		#ifdef IS_MPI
1146
1147		if (do_pot) then
1148	<	pot = pot + pot_local
1149	<	!! we assume the c code will do the allreduce to get the total potential
874	<	!! we could do it right here if we needed to...
1148	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1149	>	mpi_comm_world,mpi_err)
1150		endif
1151
1152		if (do_stress) then
#	Line 889 | Line 1164 | contains
1164		endif
1165
1166		#endif
1167	<
1167	>
1168		end subroutine do_force_loop
1169	<
1169	>
1170		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1171	<	eFrame, A, f, t, pot, vpair, fpair)
1171	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, indirect_only)
1172
1173	<	real( kind = dp ) :: pot, vpair, sw
1173	>	real( kind = dp ) :: vpair, sw
1174	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1175		real( kind = dp ), dimension(3) :: fpair
1176		real( kind = dp ), dimension(nLocal)   :: mfact
1177		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 904 | Line 1180 | contains
1180		real( kind = dp ), dimension(3,nLocal) :: t
1181
1182		logical, intent(inout) :: do_pot
1183	+	logical, intent(inout) :: indirect_only
1184		integer, intent(in) :: i, j
1185		real ( kind = dp ), intent(inout) :: rijsq
1186	<	real ( kind = dp )                :: r
1186	>	real ( kind = dp ), intent(inout) :: r_grp
1187		real ( kind = dp ), intent(inout) :: d(3)
1188	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1189	+	real ( kind = dp ) :: r
1190		integer :: me_i, me_j
1191
1192	+	integer :: iHash
1193	+
1194		r = sqrt(rijsq)
1195		vpair = 0.0d0
1196		fpair(1:3) = 0.0d0
#	Line 922 | Line 1203 | contains
1203		me_j = atid(j)
1204		#endif
1205
1206	<	!    write(*,*) i, j, me_i, me_j
1207	<
1208	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1209	<
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	<
934	<	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
1206	>	iHash = InteractionHash(me_i, me_j)
1207	>
1208	>	if (indirect_only) then
1209	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1210		call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1211	<	pot, eFrame, f, t, do_pot)
1211	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, indirect_only)
1212		endif
1213	<
1214	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1215	<	if ( PropertyMap(me_i)%is_Dipole .and. &
1216	<	PropertyMap(me_j)%is_Dipole) then
1217	<	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
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
953	–	endif
1219
1220	<
1221	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1222	<
1223	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
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, A, f, t, do_pot)
1227	>	pot(HB_POT), A, f, t, do_pot)
1228		endif
1229
1230	<	endif
1231	<
1232	<
1233	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
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 ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
1235	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1236		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1237	<	pot, A, f, t, do_pot)
1237	>	pot(VDW_POT), A, f, t, do_pot)
1238		endif
1239
1240	<	endif
1241	<
1242	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
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 ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1246	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1247	<	do_pot)
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	<	endif
984	<
985	<
986	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
987	<
988	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
989	<	if ( PropertyMap(me_i)%is_Shape .and. &
990	<	PropertyMap(me_j)%is_Shape ) then
1250	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1251		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1252	<	pot, A, f, t, do_pot)
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
1259		endif
1260
1261		end subroutine do_pair
#	Line 999 | Line 1263 | contains
1263		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1264		do_pot, do_stress, eFrame, A, f, t, pot)
1265
1266	<	real( kind = dp ) :: pot, sw
1267	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1268	<	real (kind=dp), dimension(9,nLocal) :: A
1269	<	real (kind=dp), dimension(3,nLocal) :: f
1270	<	real (kind=dp), dimension(3,nLocal) :: t
1271	<
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	<
1266	>	real( kind = dp ) :: sw
1267	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1268	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1269	>	real (kind=dp), dimension(9,nLocal) :: A
1270	>	real (kind=dp), dimension(3,nLocal) :: f
1271	>	real (kind=dp), dimension(3,nLocal) :: t
1272
1273	+	logical, intent(inout) :: do_pot, do_stress
1274	+	integer, intent(in) :: i, j
1275	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1276	+	real ( kind = dp )                :: r, rc
1277	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1278	+
1279	+	integer :: me_i, me_j, iHash
1280	+
1281		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1282
1283		#ifdef IS_MPI
1284	<	me_i = atid_row(i)
1285	<	me_j = atid_col(j)
1284	>	me_i = atid_row(i)
1285	>	me_j = atid_col(j)
1286		#else
1287	<	me_i = atid(i)
1288	<	me_j = atid(j)
1287	>	me_i = atid(i)
1288	>	me_j = atid(j)
1289		#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
1290
1291	<	q_group_Row = 0.0_dp
1292	<	q_group_Col = 0.0_dp
1293	<
1294	<	eFrame_Row = 0.0_dp
1295	<	eFrame_Col = 0.0_dp
1296	<
1297	<	A_Row = 0.0_dp
1298	<	A_Col = 0.0_dp
1299	<
1300	<	f_Row = 0.0_dp
1301	<	f_Col = 0.0_dp
1302	<	f_Temp = 0.0_dp
1303	<
1304	<	t_Row = 0.0_dp
1305	<	t_Col = 0.0_dp
1306	<	t_Temp = 0.0_dp
1307	<
1308	<	pot_Row = 0.0_dp
1309	<	pot_Col = 0.0_dp
1310	<	pot_Temp = 0.0_dp
1311	<
1312	<	rf_Row = 0.0_dp
1313	<	rf_Col = 0.0_dp
1314	<	rf_Temp = 0.0_dp
1315	<
1291	>	iHash = InteractionHash(me_i, me_j)
1292	>
1293	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1294	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1295	>	endif
1296	>
1297	>	end subroutine do_prepair
1298	>
1299	>
1300	>	subroutine do_preforce(nlocal,pot)
1301	>	integer :: nlocal
1302	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1303	>
1304	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1305	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1306	>	endif
1307	>
1308	>
1309	>	end subroutine do_preforce
1310	>
1311	>
1312	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1313	>
1314	>	real (kind = dp), dimension(3) :: q_i
1315	>	real (kind = dp), dimension(3) :: q_j
1316	>	real ( kind = dp ), intent(out) :: r_sq
1317	>	real( kind = dp ) :: d(3), scaled(3)
1318	>	integer i
1319	>
1320	>	d(1:3) = q_j(1:3) - q_i(1:3)
1321	>
1322	>	! Wrap back into periodic box if necessary
1323	>	if ( SIM_uses_PBC ) then
1324	>
1325	>	if( .not.boxIsOrthorhombic ) then
1326	>	! calc the scaled coordinates.
1327	>
1328	>	scaled = matmul(HmatInv, d)
1329	>
1330	>	! wrap the scaled coordinates
1331	>
1332	>	scaled = scaled  - anint(scaled)
1333	>
1334	>
1335	>	! calc the wrapped real coordinates from the wrapped scaled
1336	>	! coordinates
1337	>
1338	>	d = matmul(Hmat,scaled)
1339	>
1340	>	else
1341	>	! calc the scaled coordinates.
1342	>
1343	>	do i = 1, 3
1344	>	scaled(i) = d(i) * HmatInv(i,i)
1345	>
1346	>	! wrap the scaled coordinates
1347	>
1348	>	scaled(i) = scaled(i) - anint(scaled(i))
1349	>
1350	>	! calc the wrapped real coordinates from the wrapped scaled
1351	>	! coordinates
1352	>
1353	>	d(i) = scaled(i)*Hmat(i,i)
1354	>	enddo
1355	>	endif
1356	>
1357	>	endif
1358	>
1359	>	r_sq = dot_product(d,d)
1360	>
1361	>	end subroutine get_interatomic_vector
1362	>
1363	>	subroutine zero_work_arrays()
1364	>
1365	>	#ifdef IS_MPI
1366	>
1367	>	q_Row = 0.0_dp
1368	>	q_Col = 0.0_dp
1369	>
1370	>	q_group_Row = 0.0_dp
1371	>	q_group_Col = 0.0_dp
1372	>
1373	>	eFrame_Row = 0.0_dp
1374	>	eFrame_Col = 0.0_dp
1375	>
1376	>	A_Row = 0.0_dp
1377	>	A_Col = 0.0_dp
1378	>
1379	>	f_Row = 0.0_dp
1380	>	f_Col = 0.0_dp
1381	>	f_Temp = 0.0_dp
1382	>
1383	>	t_Row = 0.0_dp
1384	>	t_Col = 0.0_dp
1385	>	t_Temp = 0.0_dp
1386	>
1387	>	pot_Row = 0.0_dp
1388	>	pot_Col = 0.0_dp
1389	>	pot_Temp = 0.0_dp
1390	>
1391	>	rf_Row = 0.0_dp
1392	>	rf_Col = 0.0_dp
1393	>	rf_Temp = 0.0_dp
1394	>
1395		#endif
1396	<
1397	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1398	<	call clean_EAM()
1399	<	endif
1400	<
1401	<	rf = 0.0_dp
1402	<	tau_Temp = 0.0_dp
1403	<	virial_Temp = 0.0_dp
1404	<	end subroutine zero_work_arrays
1405	<
1406	<	function skipThisPair(atom1, atom2) result(skip_it)
1407	<	integer, intent(in) :: atom1
1408	<	integer, intent(in), optional :: atom2
1409	<	logical :: skip_it
1410	<	integer :: unique_id_1, unique_id_2
1411	<	integer :: me_i,me_j
1412	<	integer :: i
1413	<
1414	<	skip_it = .false.
1415	<
1416	<	!! there are a number of reasons to skip a pair or a particle
1417	<	!! mostly we do this to exclude atoms who are involved in short
1418	<	!! range interactions (bonds, bends, torsions), but we also need
1419	<	!! to exclude some overcounted interactions that result from
1420	<	!! the parallel decomposition
1421	<
1396	>
1397	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1398	>	call clean_EAM()
1399	>	endif
1400	>
1401	>	rf = 0.0_dp
1402	>	tau_Temp = 0.0_dp
1403	>	virial_Temp = 0.0_dp
1404	>	end subroutine zero_work_arrays
1405	>
1406	>	function skipThisPair(atom1, atom2) result(skip_it)
1407	>	integer, intent(in) :: atom1
1408	>	integer, intent(in), optional :: atom2
1409	>	logical :: skip_it
1410	>	integer :: unique_id_1, unique_id_2
1411	>	integer :: me_i,me_j
1412	>	integer :: i
1413	>
1414	>	skip_it = .false.
1415	>
1416	>	!! there are a number of reasons to skip a pair or a particle
1417	>	!! mostly we do this to exclude atoms who are involved in short
1418	>	!! range interactions (bonds, bends, torsions), but we also need
1419	>	!! to exclude some overcounted interactions that result from
1420	>	!! the parallel decomposition
1421	>
1422		#ifdef IS_MPI
1423	<	!! in MPI, we have to look up the unique IDs for each atom
1424	<	unique_id_1 = AtomRowToGlobal(atom1)
1423	>	!! in MPI, we have to look up the unique IDs for each atom
1424	>	unique_id_1 = AtomRowToGlobal(atom1)
1425		#else
1426	<	!! in the normal loop, the atom numbers are unique
1427	<	unique_id_1 = atom1
1426	>	!! in the normal loop, the atom numbers are unique
1427	>	unique_id_1 = atom1
1428		#endif
1429	<
1430	<	!! We were called with only one atom, so just check the global exclude
1431	<	!! list for this atom
1432	<	if (.not. present(atom2)) then
1433	<	do i = 1, nExcludes_global
1434	<	if (excludesGlobal(i) == unique_id_1) then
1435	<	skip_it = .true.
1436	<	return
1437	<	end if
1438	<	end do
1439	<	return
1440	<	end if
1441	<
1429	>
1430	>	!! We were called with only one atom, so just check the global exclude
1431	>	!! list for this atom
1432	>	if (.not. present(atom2)) then
1433	>	do i = 1, nExcludes_global
1434	>	if (excludesGlobal(i) == unique_id_1) then
1435	>	skip_it = .true.
1436	>	return
1437	>	end if
1438	>	end do
1439	>	return
1440	>	end if
1441	>
1442		#ifdef IS_MPI
1443	<	unique_id_2 = AtomColToGlobal(atom2)
1443	>	unique_id_2 = AtomColToGlobal(atom2)
1444		#else
1445	<	unique_id_2 = atom2
1445	>	unique_id_2 = atom2
1446		#endif
1447	<
1447	>
1448		#ifdef IS_MPI
1449	<	!! this situation should only arise in MPI simulations
1450	<	if (unique_id_1 == unique_id_2) then
1451	<	skip_it = .true.
1452	<	return
1453	<	end if
1454	<
1455	<	!! this prevents us from doing the pair on multiple processors
1456	<	if (unique_id_1 < unique_id_2) then
1457	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1458	<	skip_it = .true.
1459	<	return
1460	<	endif
1461	<	else
1462	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1463	<	skip_it = .true.
1464	<	return
1465	<	endif
1466	<	endif
1449	>	!! this situation should only arise in MPI simulations
1450	>	if (unique_id_1 == unique_id_2) then
1451	>	skip_it = .true.
1452	>	return
1453	>	end if
1454	>
1455	>	!! this prevents us from doing the pair on multiple processors
1456	>	if (unique_id_1 < unique_id_2) then
1457	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1458	>	skip_it = .true.
1459	>	return
1460	>	endif
1461	>	else
1462	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1463	>	skip_it = .true.
1464	>	return
1465	>	endif
1466	>	endif
1467		#endif
1468	<
1469	<	!! the rest of these situations can happen in all simulations:
1470	<	do i = 1, nExcludes_global
1471	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1472	<	(excludesGlobal(i) == unique_id_2)) then
1473	<	skip_it = .true.
1474	<	return
1475	<	endif
1476	<	enddo
1477	<
1478	<	do i = 1, nSkipsForAtom(atom1)
1479	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1480	<	skip_it = .true.
1481	<	return
1482	<	endif
1483	<	end do
1484	<
1485	<	return
1486	<	end function skipThisPair
1487	<
1488	<	function FF_UsesDirectionalAtoms() result(doesit)
1489	<	logical :: doesit
1490	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1491	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1492	<	FF_uses_GayBerne .or. FF_uses_Shapes
1493	<	end function FF_UsesDirectionalAtoms
1494	<
1495	<	function FF_RequiresPrepairCalc() result(doesit)
1496	<	logical :: doesit
1497	<	doesit = FF_uses_EAM
1243	<	end function FF_RequiresPrepairCalc
1244	<
1245	<	function FF_RequiresPostpairCalc() result(doesit)
1246	<	logical :: doesit
1247	<	doesit = FF_uses_RF
1248	<	end function FF_RequiresPostpairCalc
1249	<
1468	>
1469	>	!! the rest of these situations can happen in all simulations:
1470	>	do i = 1, nExcludes_global
1471	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1472	>	(excludesGlobal(i) == unique_id_2)) then
1473	>	skip_it = .true.
1474	>	return
1475	>	endif
1476	>	enddo
1477	>
1478	>	do i = 1, nSkipsForAtom(atom1)
1479	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1480	>	skip_it = .true.
1481	>	return
1482	>	endif
1483	>	end do
1484	>
1485	>	return
1486	>	end function skipThisPair
1487	>
1488	>	function FF_UsesDirectionalAtoms() result(doesit)
1489	>	logical :: doesit
1490	>	doesit = FF_uses_DirectionalAtoms
1491	>	end function FF_UsesDirectionalAtoms
1492	>
1493	>	function FF_RequiresPrepairCalc() result(doesit)
1494	>	logical :: doesit
1495	>	doesit = FF_uses_EAM
1496	>	end function FF_RequiresPrepairCalc
1497	>
1498		#ifdef PROFILE
1499	<	function getforcetime() result(totalforcetime)
1500	<	real(kind=dp) :: totalforcetime
1501	<	totalforcetime = forcetime
1502	<	end function getforcetime
1499	>	function getforcetime() result(totalforcetime)
1500	>	real(kind=dp) :: totalforcetime
1501	>	totalforcetime = forcetime
1502	>	end function getforcetime
1503		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1504
1505	<	subroutine add_stress_tensor(dpair, fpair)
1506	<
1507	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1508	<
1509	<	! because the d vector is the rj - ri vector, and
1510	<	! because fx, fy, fz are the force on atom i, we need a
1511	<	! negative sign here:
1512	<
1513	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1514	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1515	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1516	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1517	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1518	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1519	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1520	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1521	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1522	<
1523	<	virial_Temp = virial_Temp + &
1524	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1525	<
1526	<	end subroutine add_stress_tensor
1527	<
1505	>	!! 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	>
1530		end module doForces

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