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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2226 by kdaily, Tue May 17 02:09:25 2005 UTC vs.
Revision 2402 by chrisfen, Tue Nov 1 19:09:30 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.16 2005-05-17 02:09:06 kdaily Exp $, $Date: 2005-05-17 02:09:06 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
48	>	!! @version $Id: doForces.F90,v 1.64 2005-11-01 19:09:23 chrisfen Exp $, $Date: 2005-11-01 19:09:23 $, $Name: not supported by cvs2svn $, $Revision: 1.64 $
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
247	<	end do
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
213	–	havePropertyMap = .true.
249
250	<	end subroutine createPropertyMap
250	>	InteractionHash(i,j) = iHash
251	>	InteractionHash(j,i) = iHash
252
253	+	end do
254	+
255	+	end do
256	+
257	+	haveInteractionHash = .true.
258	+	end subroutine createInteractionHash
259	+
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()
298	–	real(kind=dp) :: rcut, rrf, rt, dielect
647
648		!! assume things are copacetic, unless they aren't
649		thisStat = 0
650
651	<	!! Fortran's version of a cast:
652	<	FF_uses_RF = use_RF_c
305	<
651	>	electrostaticSummationMethod = thisESM
652	>
653		!! init_FF is called *after* all of the atom types have been
654		!! defined in atype_module using the new_atype subroutine.
655		!!
656		!! this will scan through the known atypes and figure out what
657		!! interactions are used by the force field.
658	<
658	>
659		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
660		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
661		FF_uses_GayBerne = .false.
662		FF_uses_EAM = .false.
663	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
663	>
664		call getMatchingElementList(atypes, "is_Directional", .true., &
665		nMatches, MatchList)
666		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
667
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	–
668		call getMatchingElementList(atypes, "is_Dipole", .true., &
669		nMatches, MatchList)
670	<	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
670	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
671
672		call getMatchingElementList(atypes, "is_GayBerne", .true., &
673		nMatches, MatchList)
674	<	if (nMatches .gt. 0) then
675	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
674	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
675	>
676		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
677		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
678
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
679
388	–	!! Assume sanity (for the sake of argument)
680		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
681
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	–
682		if (FF_uses_EAM) then
683	<	call init_EAM_FF(my_status)
683	>	call init_EAM_FF(my_status)
684		if (my_status /= 0) then
685		write(default_error, *) "init_EAM_FF returned a bad status"
686		thisStat = -1
#	Line 424 | Line 689 | contains
689		end if
690		endif
691
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	–
692		if (.not. haveNeighborList) then
693		!! Create neighbor lists
694		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 698 | contains
698		return
699		endif
700		haveNeighborList = .true.
701	<	endif
702	<
701	>	endif
702	>
703		end subroutine init_FF
451	–
704
705	+
706		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
707		!------------------------------------------------------------->
708		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 469 | Line 722 | contains
722
723		!! Stress Tensor
724		real( kind = dp), dimension(9) :: tau
725	<	real ( kind = dp ) :: pot
725	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
726		logical ( kind = 2) :: do_pot_c, do_stress_c
727		logical :: do_pot
728		logical :: do_stress
729		logical :: in_switching_region
730		#ifdef IS_MPI
731	<	real( kind = DP ) :: pot_local
731	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
732		integer :: nAtomsInRow
733		integer :: nAtomsInCol
734		integer :: nprocs
#	Line 490 | Line 743 | contains
743		integer :: nlist
744		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
745		real( kind = DP ) :: sw, dswdr, swderiv, mf
746	+	real( kind = DP ) :: rVal
747		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
748		real(kind=dp) :: rfpot, mu_i, virial
749		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 499 | Line 753 | contains
753		integer :: localError
754		integer :: propPack_i, propPack_j
755		integer :: loopStart, loopEnd, loop
756	+	integer :: iHash
757	+	integer :: i1
758	+
759
503	–	real(kind=dp) :: listSkin = 1.0
504	–
760		!! initialize local variables
761	<
761	>
762		#ifdef IS_MPI
763		pot_local = 0.0_dp
764		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 768 | contains
768		#else
769		natoms = nlocal
770		#endif
771	<
771	>
772		call doReadyCheck(localError)
773		if ( localError .ne. 0 ) then
774		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 776 | contains
776		return
777		end if
778		call zero_work_arrays()
779	<
779	>
780		do_pot = do_pot_c
781		do_stress = do_stress_c
782	<
782	>
783		! Gather all information needed by all force loops:
784	<
784	>
785		#ifdef IS_MPI
786	<
786	>
787		call gather(q, q_Row, plan_atom_row_3d)
788		call gather(q, q_Col, plan_atom_col_3d)
789
790		call gather(q_group, q_group_Row, plan_group_row_3d)
791		call gather(q_group, q_group_Col, plan_group_col_3d)
792	<
792	>
793		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
794		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
795		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
796	<
796	>
797		call gather(A, A_Row, plan_atom_row_rotation)
798		call gather(A, A_Col, plan_atom_col_rotation)
799		endif
800	<
800	>
801		#endif
802	<
802	>
803		!! Begin force loop timing:
804		#ifdef PROFILE
805		call cpu_time(forceTimeInitial)
806		nloops = nloops + 1
807		#endif
808	<
808	>
809		loopEnd = PAIR_LOOP
810		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
811		loopStart = PREPAIR_LOOP
#	Line 565 | Line 820 | contains
820		if (loop .eq. loopStart) then
821		#ifdef IS_MPI
822		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
823	<	update_nlist)
823	>	update_nlist)
824		#else
825		call checkNeighborList(nGroups, q_group, listSkin, &
826	<	update_nlist)
826	>	update_nlist)
827		#endif
828		endif
829	<
829	>
830		if (update_nlist) then
831		!! save current configuration and construct neighbor list
832		#ifdef IS_MPI
#	Line 582 | Line 837 | contains
837		neighborListSize = size(list)
838		nlist = 0
839		endif
840	<
840	>
841		istart = 1
842		#ifdef IS_MPI
843		iend = nGroupsInRow
#	Line 592 | Line 847 | contains
847		outer: do i = istart, iend
848
849		if (update_nlist) point(i) = nlist + 1
850	<
850	>
851		n_in_i = groupStartRow(i+1) - groupStartRow(i)
852	<
852	>
853		if (update_nlist) then
854		#ifdef IS_MPI
855		jstart = 1
#	Line 609 | Line 864 | contains
864		! make sure group i has neighbors
865		if (jstart .gt. jend) cycle outer
866		endif
867	<
867	>
868		do jnab = jstart, jend
869		if (update_nlist) then
870		j = jnab
#	Line 618 | Line 873 | contains
873		endif
874
875		#ifdef IS_MPI
876	+	me_j = atid_col(j)
877		call get_interatomic_vector(q_group_Row(:,i), &
878		q_group_Col(:,j), d_grp, rgrpsq)
879		#else
880	+	me_j = atid(j)
881		call get_interatomic_vector(q_group(:,i), &
882		q_group(:,j), d_grp, rgrpsq)
883	<	#endif
883	>	#endif
884
885	<	if (rgrpsq < rlistsq) then
885	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
886		if (update_nlist) then
887		nlist = nlist + 1
888	<
888	>
889		if (nlist > neighborListSize) then
890		#ifdef IS_MPI
891		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 899 | contains
899		end if
900		neighborListSize = size(list)
901		endif
902	<
902	>
903		list(nlist) = j
904		endif
905	<
905	>
906		if (loop .eq. PAIR_LOOP) then
907		vij = 0.0d0
908		fij(1:3) = 0.0d0
909		endif
910	<
910	>
911		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
912		in_switching_region)
913	<
913	>
914		n_in_j = groupStartCol(j+1) - groupStartCol(j)
915	<
915	>
916		do ia = groupStartRow(i), groupStartRow(i+1)-1
917	<
917	>
918		atom1 = groupListRow(ia)
919	<
919	>
920		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
921	<
921	>
922		atom2 = groupListCol(jb)
923	+
924	+	if (skipThisPair(atom1, atom2))  cycle inner
925
667	–	if (skipThisPair(atom1, atom2)) cycle inner
668	–
926		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
927		d_atm(1:3) = d_grp(1:3)
928		ratmsq = rgrpsq
#	Line 692 | Line 949 | contains
949		else
950		#ifdef IS_MPI
951		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
952	<	do_pot, &
953	<	eFrame, A, f, t, pot_local, vpair, fpair)
952	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
953	>	fpair, d_grp, rgrp)
954		#else
955		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
956	<	do_pot,  &
957	<	eFrame, A, f, t, pot, vpair, fpair)
956	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
957	>	d_grp, rgrp)
958		#endif
959
960		vij = vij + vpair
#	Line 705 | Line 962 | contains
962		endif
963		enddo inner
964		enddo
965	<
965	>
966		if (loop .eq. PAIR_LOOP) then
967		if (in_switching_region) then
968		swderiv = vij*dswdr/rgrp
969		fij(1) = fij(1) + swderiv*d_grp(1)
970		fij(2) = fij(2) + swderiv*d_grp(2)
971		fij(3) = fij(3) + swderiv*d_grp(3)
972	<
972	>
973		do ia=groupStartRow(i), groupStartRow(i+1)-1
974		atom1=groupListRow(ia)
975		mf = mfactRow(atom1)
#	Line 726 | Line 983 | contains
983		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
984		#endif
985		enddo
986	<
986	>
987		do jb=groupStartCol(j), groupStartCol(j+1)-1
988		atom2=groupListCol(jb)
989		mf = mfactCol(atom2)
#	Line 741 | Line 998 | contains
998		#endif
999		enddo
1000		endif
1001	<
1001	>
1002		if (do_stress) call add_stress_tensor(d_grp, fij)
1003		endif
1004		end if
1005		enddo
1006	+
1007		enddo outer
1008	<
1008	>
1009		if (update_nlist) then
1010		#ifdef IS_MPI
1011		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 1019 | contains
1019		update_nlist = .false.
1020		endif
1021		endif
1022	<
1022	>
1023		if (loop .eq. PREPAIR_LOOP) then
1024		call do_preforce(nlocal, pot)
1025		endif
1026	<
1026	>
1027		enddo
1028	<
1028	>
1029		!! Do timing
1030		#ifdef PROFILE
1031		call cpu_time(forceTimeFinal)
1032		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1033		#endif
1034	<
1034	>
1035		#ifdef IS_MPI
1036		!!distribute forces
1037	<
1037	>
1038		f_temp = 0.0_dp
1039		call scatter(f_Row,f_temp,plan_atom_row_3d)
1040		do i = 1,nlocal
1041		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1042		end do
1043	<
1043	>
1044		f_temp = 0.0_dp
1045		call scatter(f_Col,f_temp,plan_atom_col_3d)
1046		do i = 1,nlocal
1047		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1048		end do
1049	<
1049	>
1050		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1051		t_temp = 0.0_dp
1052		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 1055 | contains
1055		end do
1056		t_temp = 0.0_dp
1057		call scatter(t_Col,t_temp,plan_atom_col_3d)
1058	<
1058	>
1059		do i = 1,nlocal
1060		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1061		end do
1062		endif
1063	<
1063	>
1064		if (do_pot) then
1065		! scatter/gather pot_row into the members of my column
1066	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1067	<
1066	>	do i = 1,LR_POT_TYPES
1067	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1068	>	end do
1069		! scatter/gather pot_local into all other procs
1070		! add resultant to get total pot
1071		do i = 1, nlocal
1072	<	pot_local = pot_local + pot_Temp(i)
1072	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1073	>	+ pot_Temp(1:LR_POT_TYPES,i)
1074		enddo
1075	<
1075	>
1076		pot_Temp = 0.0_DP
1077	<
1078	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1077	>	do i = 1,LR_POT_TYPES
1078	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1079	>	end do
1080		do i = 1, nlocal
1081	<	pot_local = pot_local + pot_Temp(i)
1081	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1082	>	+ pot_Temp(1:LR_POT_TYPES,i)
1083		enddo
1084	<
1084	>
1085		endif
1086		#endif
1087	<
1088	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1089	<
828	<	if (FF_uses_RF .and. SIM_uses_RF) then
1087	>
1088	>	if (SIM_requires_postpair_calc) then
1089	>	do i = 1, nlocal
1090
1091	<	#ifdef IS_MPI
1092	<	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
1091	>	! we loop only over the local atoms, so we don't need row and column
1092	>	! lookups for the types
1093
1094	<	do i = 1, nLocal
1095	<
1096	<	rfpot = 0.0_DP
1094	>	me_i = atid(i)
1095	>
1096	>	! is the atom electrostatic?  See if it would have an
1097	>	! electrostatic interaction with itself
1098	>	iHash = InteractionHash(me_i,me_i)
1099	>
1100	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1101		#ifdef IS_MPI
1102	<	me_i = atid_row(i)
1102	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1103	>	t, do_pot)
1104		#else
1105	<	me_i = atid(i)
1105	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1106	>	t, do_pot)
1107		#endif
1108	+	endif
1109	+
1110	+
1111	+	!!$          if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1112
1113	<	if (PropertyMap(me_i)%is_Dipole) then
1113	>	! loop over the excludes to accumulate RF stuff we've
1114	>	! left out of the normal pair loop
1115	>
1116	>	do i1 = 1, nSkipsForAtom(i)
1117	>	j = skipsForAtom(i, i1)
1118
1119	<	mu_i = getDipoleMoment(me_i)
1120	<
1121	<	!! The reaction field needs to include a self contribution
1122	<	!! to the field:
1123	<	call accumulate_self_rf(i, mu_i, eFrame)
1124	<	!! Get the reaction field contribution to the
1125	<	!! potential and torques:
856	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1119	>	! prevent overcounting of the skips
1120	>	if (i.lt.j) then
1121	>	call get_interatomic_vector(q(:,i), &
1122	>	q(:,j), d_atm, ratmsq)
1123	>	rVal = dsqrt(ratmsq)
1124	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1125	>	in_switching_region)
1126		#ifdef IS_MPI
1127	<	pot_local = pot_local + rfpot
1127	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1128	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1129		#else
1130	<	pot = pot + rfpot
1131	<
1130	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1131	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1132		#endif
1133	<	endif
1134	<	enddo
1135	<	endif
1133	>	endif
1134	>	enddo
1135	>	!!$          endif
1136	>	enddo
1137		endif
1138
868	–
1139		#ifdef IS_MPI
1140
1141		if (do_pot) then
1142	<	pot = pot + pot_local
1143	<	!! 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...
1142	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1143	>	mpi_comm_world,mpi_err)
1144		endif
1145
1146		if (do_stress) then
#	Line 889 | Line 1158 | contains
1158		endif
1159
1160		#endif
1161	<
1161	>
1162		end subroutine do_force_loop
1163	<
1163	>
1164		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1165	<	eFrame, A, f, t, pot, vpair, fpair)
1165	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1166	>	!!$  subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1167	>	!!$       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, felec)
1168
1169	<	real( kind = dp ) :: pot, vpair, sw
1169	>	real( kind = dp ) :: vpair, sw
1170	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1171		real( kind = dp ), dimension(3) :: fpair
1172	+	real( kind = dp ), dimension(3) :: felec
1173		real( kind = dp ), dimension(nLocal)   :: mfact
1174		real( kind = dp ), dimension(9,nLocal) :: eFrame
1175		real( kind = dp ), dimension(9,nLocal) :: A
#	Line 906 | Line 1179 | contains
1179		logical, intent(inout) :: do_pot
1180		integer, intent(in) :: i, j
1181		real ( kind = dp ), intent(inout) :: rijsq
1182	<	real ( kind = dp )                :: r
1182	>	real ( kind = dp ), intent(inout) :: r_grp
1183		real ( kind = dp ), intent(inout) :: d(3)
1184	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1185	+	real ( kind = dp ) :: r
1186		integer :: me_i, me_j
1187
1188	+	integer :: iHash
1189	+
1190		r = sqrt(rijsq)
1191		vpair = 0.0d0
1192		fpair(1:3) = 0.0d0
#	Line 922 | Line 1199 | contains
1199		me_j = atid(j)
1200		#endif
1201
1202	<	!    write(*,*) i, j, me_i, me_j
1202	>	iHash = InteractionHash(me_i, me_j)
1203
1204	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1205	<
1206	<	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	<
1204	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1205	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1206	>	pot(VDW_POT), f, do_pot)
1207		endif
1208
1209	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1210	<
1211	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
1212	<	PropertyMap(me_j)%is_Electrostatic) then
1213	<	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
1209	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1210	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1211	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1212	>	!!$       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213	>	!!$            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, felec)
1214		endif
954	–
955	–
956	–	if (FF_uses_Sticky .and. SIM_uses_sticky) then
957	–
958	–	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959	–	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	–	pot, A, f, t, do_pot)
961	–	endif
962	–
963	–	endif
964	–
965	–
966	–	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
967	–
968	–	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	–
974	–	endif
1215
1216	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1217	<
1218	<	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	<
1216	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1217	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1218	>	pot(HB_POT), A, f, t, do_pot)
1219		endif
1220	<
1221	<
1222	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1223	<
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
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<
1220	>
1221	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1222	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1223	>	pot(HB_POT), A, f, t, do_pot)
1224		endif
1225
1226	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1227	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1228	+	pot(VDW_POT), A, f, t, do_pot)
1229	+	endif
1230	+
1231	+	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1232	+	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1233	+	pot(VDW_POT), A, f, t, do_pot)
1234	+	endif
1235	+
1236	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1237	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1238	+	pot(METALLIC_POT), f, do_pot)
1239	+	endif
1240	+
1241	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1242	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1243	+	pot(VDW_POT), A, f, t, do_pot)
1244	+	endif
1245	+
1246	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1247	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1248	+	pot(VDW_POT), A, f, t, do_pot)
1249	+	endif
1250	+
1251		end subroutine do_pair
1252
1253		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1254		do_pot, do_stress, eFrame, A, f, t, pot)
1255
1256	<	real( kind = dp ) :: pot, sw
1257	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1258	<	real (kind=dp), dimension(9,nLocal) :: A
1259	<	real (kind=dp), dimension(3,nLocal) :: f
1260	<	real (kind=dp), dimension(3,nLocal) :: t
1261	<
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	<
1256	>	real( kind = dp ) :: sw
1257	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1258	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1259	>	real (kind=dp), dimension(9,nLocal) :: A
1260	>	real (kind=dp), dimension(3,nLocal) :: f
1261	>	real (kind=dp), dimension(3,nLocal) :: t
1262
1263	+	logical, intent(inout) :: do_pot, do_stress
1264	+	integer, intent(in) :: i, j
1265	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1266	+	real ( kind = dp )                :: r, rc
1267	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1268	+
1269	+	integer :: me_i, me_j, iHash
1270	+
1271		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1272
1273		#ifdef IS_MPI
1274	<	me_i = atid_row(i)
1275	<	me_j = atid_col(j)
1274	>	me_i = atid_row(i)
1275	>	me_j = atid_col(j)
1276		#else
1277	<	me_i = atid(i)
1278	<	me_j = atid(j)
1279	<	#endif
1280	<
1281	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1282	<
1283	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1284	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1285	<
1286	<	endif
1287	<
1288	<	end subroutine do_prepair
1289	<
1290	<
1291	<	subroutine do_preforce(nlocal,pot)
1292	<	integer :: nlocal
1293	<	real( kind = dp ) :: pot
1294	<
1295	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1296	<	call calc_EAM_preforce_Frho(nlocal,pot)
1297	<	endif
1298	<
1299	<
1300	<	end subroutine do_preforce
1301	<
1302	<
1303	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1304	<
1305	<	real (kind = dp), dimension(3) :: q_i
1306	<	real (kind = dp), dimension(3) :: q_j
1307	<	real ( kind = dp ), intent(out) :: r_sq
1308	<	real( kind = dp ) :: d(3), scaled(3)
1309	<	integer i
1310	<
1311	<	d(1:3) = q_j(1:3) - q_i(1:3)
1312	<
1313	<	! Wrap back into periodic box if necessary
1314	<	if ( SIM_uses_PBC ) then
1315	<
1316	<	if( .not.boxIsOrthorhombic ) then
1317	<	! calc the scaled coordinates.
1318	<
1319	<	scaled = matmul(HmatInv, d)
1320	<
1321	<	! wrap the scaled coordinates
1322	<
1323	<	scaled = scaled  - anint(scaled)
1324	<
1325	<
1326	<	! calc the wrapped real coordinates from the wrapped scaled
1327	<	! coordinates
1328	<
1329	<	d = matmul(Hmat,scaled)
1330	<
1331	<	else
1332	<	! calc the scaled coordinates.
1333	<
1334	<	do i = 1, 3
1335	<	scaled(i) = d(i) * HmatInv(i,i)
1336	<
1337	<	! wrap the scaled coordinates
1338	<
1339	<	scaled(i) = scaled(i) - anint(scaled(i))
1340	<
1341	<	! calc the wrapped real coordinates from the wrapped scaled
1342	<	! coordinates
1343	<
1344	<	d(i) = scaled(i)*Hmat(i,i)
1345	<	enddo
1346	<	endif
1347	<
1348	<	endif
1349	<
1350	<	r_sq = dot_product(d,d)
1351	<
1352	<	end subroutine get_interatomic_vector
1353	<
1354	<	subroutine zero_work_arrays()
1355	<
1356	<	#ifdef IS_MPI
1357	<
1358	<	q_Row = 0.0_dp
1359	<	q_Col = 0.0_dp
1277	>	me_i = atid(i)
1278	>	me_j = atid(j)
1279	>	#endif
1280	>
1281	>	iHash = InteractionHash(me_i, me_j)
1282	>
1283	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1284	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1285	>	endif
1286	>
1287	>	end subroutine do_prepair
1288	>
1289	>
1290	>	subroutine do_preforce(nlocal,pot)
1291	>	integer :: nlocal
1292	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1293	>
1294	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1295	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1296	>	endif
1297	>
1298	>
1299	>	end subroutine do_preforce
1300	>
1301	>
1302	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1303	>
1304	>	real (kind = dp), dimension(3) :: q_i
1305	>	real (kind = dp), dimension(3) :: q_j
1306	>	real ( kind = dp ), intent(out) :: r_sq
1307	>	real( kind = dp ) :: d(3), scaled(3)
1308	>	integer i
1309	>
1310	>	d(1:3) = q_j(1:3) - q_i(1:3)
1311	>
1312	>	! Wrap back into periodic box if necessary
1313	>	if ( SIM_uses_PBC ) then
1314	>
1315	>	if( .not.boxIsOrthorhombic ) then
1316	>	! calc the scaled coordinates.
1317	>
1318	>	scaled = matmul(HmatInv, d)
1319	>
1320	>	! wrap the scaled coordinates
1321	>
1322	>	scaled = scaled  - anint(scaled)
1323	>
1324	>
1325	>	! calc the wrapped real coordinates from the wrapped scaled
1326	>	! coordinates
1327	>
1328	>	d = matmul(Hmat,scaled)
1329	>
1330	>	else
1331	>	! calc the scaled coordinates.
1332	>
1333	>	do i = 1, 3
1334	>	scaled(i) = d(i) * HmatInv(i,i)
1335	>
1336	>	! wrap the scaled coordinates
1337	>
1338	>	scaled(i) = scaled(i) - anint(scaled(i))
1339	>
1340	>	! calc the wrapped real coordinates from the wrapped scaled
1341	>	! coordinates
1342	>
1343	>	d(i) = scaled(i)*Hmat(i,i)
1344	>	enddo
1345	>	endif
1346	>
1347	>	endif
1348	>
1349	>	r_sq = dot_product(d,d)
1350	>
1351	>	end subroutine get_interatomic_vector
1352	>
1353	>	subroutine zero_work_arrays()
1354	>
1355	>	#ifdef IS_MPI
1356	>
1357	>	q_Row = 0.0_dp
1358	>	q_Col = 0.0_dp
1359	>
1360	>	q_group_Row = 0.0_dp
1361	>	q_group_Col = 0.0_dp
1362	>
1363	>	eFrame_Row = 0.0_dp
1364	>	eFrame_Col = 0.0_dp
1365	>
1366	>	A_Row = 0.0_dp
1367	>	A_Col = 0.0_dp
1368	>
1369	>	f_Row = 0.0_dp
1370	>	f_Col = 0.0_dp
1371	>	f_Temp = 0.0_dp
1372	>
1373	>	t_Row = 0.0_dp
1374	>	t_Col = 0.0_dp
1375	>	t_Temp = 0.0_dp
1376	>
1377	>	pot_Row = 0.0_dp
1378	>	pot_Col = 0.0_dp
1379	>	pot_Temp = 0.0_dp
1380	>
1381	>	#endif
1382	>
1383	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1384	>	call clean_EAM()
1385	>	endif
1386	>
1387	>	rf = 0.0_dp
1388	>	tau_Temp = 0.0_dp
1389	>	virial_Temp = 0.0_dp
1390	>	end subroutine zero_work_arrays
1391	>
1392	>	function skipThisPair(atom1, atom2) result(skip_it)
1393	>	integer, intent(in) :: atom1
1394	>	integer, intent(in), optional :: atom2
1395	>	logical :: skip_it
1396	>	integer :: unique_id_1, unique_id_2
1397	>	integer :: me_i,me_j
1398	>	integer :: i
1399
1400	<	q_group_Row = 0.0_dp
1401	<	q_group_Col = 0.0_dp
1402	<
1403	<	eFrame_Row = 0.0_dp
1404	<	eFrame_Col = 0.0_dp
1405	<
1406	<	A_Row = 0.0_dp
1407	<	A_Col = 0.0_dp
1123	<
1124	<	f_Row = 0.0_dp
1125	<	f_Col = 0.0_dp
1126	<	f_Temp = 0.0_dp
1127	<
1128	<	t_Row = 0.0_dp
1129	<	t_Col = 0.0_dp
1130	<	t_Temp = 0.0_dp
1131	<
1132	<	pot_Row = 0.0_dp
1133	<	pot_Col = 0.0_dp
1134	<	pot_Temp = 0.0_dp
1135	<
1136	<	rf_Row = 0.0_dp
1137	<	rf_Col = 0.0_dp
1138	<	rf_Temp = 0.0_dp
1139	<
1140	<	#endif
1141	<
1142	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1143	<	call clean_EAM()
1144	<	endif
1145	<
1146	<	rf = 0.0_dp
1147	<	tau_Temp = 0.0_dp
1148	<	virial_Temp = 0.0_dp
1149	<	end subroutine zero_work_arrays
1150	<
1151	<	function skipThisPair(atom1, atom2) result(skip_it)
1152	<	integer, intent(in) :: atom1
1153	<	integer, intent(in), optional :: atom2
1154	<	logical :: skip_it
1155	<	integer :: unique_id_1, unique_id_2
1156	<	integer :: me_i,me_j
1157	<	integer :: i
1158	<
1159	<	skip_it = .false.
1160	<
1161	<	!! there are a number of reasons to skip a pair or a particle
1162	<	!! mostly we do this to exclude atoms who are involved in short
1163	<	!! range interactions (bonds, bends, torsions), but we also need
1164	<	!! to exclude some overcounted interactions that result from
1165	<	!! the parallel decomposition
1166	<
1400	>	skip_it = .false.
1401	>
1402	>	!! there are a number of reasons to skip a pair or a particle
1403	>	!! mostly we do this to exclude atoms who are involved in short
1404	>	!! range interactions (bonds, bends, torsions), but we also need
1405	>	!! to exclude some overcounted interactions that result from
1406	>	!! the parallel decomposition
1407	>
1408		#ifdef IS_MPI
1409	<	!! in MPI, we have to look up the unique IDs for each atom
1410	<	unique_id_1 = AtomRowToGlobal(atom1)
1409	>	!! in MPI, we have to look up the unique IDs for each atom
1410	>	unique_id_1 = AtomRowToGlobal(atom1)
1411		#else
1412	<	!! in the normal loop, the atom numbers are unique
1413	<	unique_id_1 = atom1
1412	>	!! in the normal loop, the atom numbers are unique
1413	>	unique_id_1 = atom1
1414		#endif
1415	<
1416	<	!! We were called with only one atom, so just check the global exclude
1417	<	!! list for this atom
1418	<	if (.not. present(atom2)) then
1419	<	do i = 1, nExcludes_global
1420	<	if (excludesGlobal(i) == unique_id_1) then
1421	<	skip_it = .true.
1422	<	return
1423	<	end if
1424	<	end do
1425	<	return
1426	<	end if
1427	<
1415	>
1416	>	!! We were called with only one atom, so just check the global exclude
1417	>	!! list for this atom
1418	>	if (.not. present(atom2)) then
1419	>	do i = 1, nExcludes_global
1420	>	if (excludesGlobal(i) == unique_id_1) then
1421	>	skip_it = .true.
1422	>	return
1423	>	end if
1424	>	end do
1425	>	return
1426	>	end if
1427	>
1428		#ifdef IS_MPI
1429	<	unique_id_2 = AtomColToGlobal(atom2)
1429	>	unique_id_2 = AtomColToGlobal(atom2)
1430		#else
1431	<	unique_id_2 = atom2
1431	>	unique_id_2 = atom2
1432		#endif
1433	<
1433	>
1434		#ifdef IS_MPI
1435	<	!! this situation should only arise in MPI simulations
1436	<	if (unique_id_1 == unique_id_2) then
1437	<	skip_it = .true.
1438	<	return
1439	<	end if
1440	<
1441	<	!! this prevents us from doing the pair on multiple processors
1442	<	if (unique_id_1 < unique_id_2) then
1443	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1444	<	skip_it = .true.
1445	<	return
1446	<	endif
1447	<	else
1448	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1449	<	skip_it = .true.
1450	<	return
1451	<	endif
1452	<	endif
1435	>	!! this situation should only arise in MPI simulations
1436	>	if (unique_id_1 == unique_id_2) then
1437	>	skip_it = .true.
1438	>	return
1439	>	end if
1440	>
1441	>	!! this prevents us from doing the pair on multiple processors
1442	>	if (unique_id_1 < unique_id_2) then
1443	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1444	>	skip_it = .true.
1445	>	return
1446	>	endif
1447	>	else
1448	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1449	>	skip_it = .true.
1450	>	return
1451	>	endif
1452	>	endif
1453		#endif
1454	<
1455	<	!! the rest of these situations can happen in all simulations:
1456	<	do i = 1, nExcludes_global
1457	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1458	<	(excludesGlobal(i) == unique_id_2)) then
1459	<	skip_it = .true.
1460	<	return
1461	<	endif
1462	<	enddo
1463	<
1464	<	do i = 1, nSkipsForAtom(atom1)
1465	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1466	<	skip_it = .true.
1467	<	return
1468	<	endif
1469	<	end do
1470	<
1471	<	return
1472	<	end function skipThisPair
1473	<
1474	<	function FF_UsesDirectionalAtoms() result(doesit)
1475	<	logical :: doesit
1476	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1477	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1478	<	FF_uses_GayBerne .or. FF_uses_Shapes
1479	<	end function FF_UsesDirectionalAtoms
1480	<
1481	<	function FF_RequiresPrepairCalc() result(doesit)
1482	<	logical :: doesit
1483	<	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	<
1454	>
1455	>	!! the rest of these situations can happen in all simulations:
1456	>	do i = 1, nExcludes_global
1457	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1458	>	(excludesGlobal(i) == unique_id_2)) then
1459	>	skip_it = .true.
1460	>	return
1461	>	endif
1462	>	enddo
1463	>
1464	>	do i = 1, nSkipsForAtom(atom1)
1465	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1466	>	skip_it = .true.
1467	>	return
1468	>	endif
1469	>	end do
1470	>
1471	>	return
1472	>	end function skipThisPair
1473	>
1474	>	function FF_UsesDirectionalAtoms() result(doesit)
1475	>	logical :: doesit
1476	>	doesit = FF_uses_DirectionalAtoms
1477	>	end function FF_UsesDirectionalAtoms
1478	>
1479	>	function FF_RequiresPrepairCalc() result(doesit)
1480	>	logical :: doesit
1481	>	doesit = FF_uses_EAM
1482	>	end function FF_RequiresPrepairCalc
1483	>
1484		#ifdef PROFILE
1485	<	function getforcetime() result(totalforcetime)
1486	<	real(kind=dp) :: totalforcetime
1487	<	totalforcetime = forcetime
1488	<	end function getforcetime
1485	>	function getforcetime() result(totalforcetime)
1486	>	real(kind=dp) :: totalforcetime
1487	>	totalforcetime = forcetime
1488	>	end function getforcetime
1489		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1490
1491	<	subroutine add_stress_tensor(dpair, fpair)
1492	<
1493	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1494	<
1495	<	! because the d vector is the rj - ri vector, and
1496	<	! because fx, fy, fz are the force on atom i, we need a
1497	<	! negative sign here:
1498	<
1499	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1500	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1501	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1502	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1503	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1504	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1505	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1506	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1507	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1508	<
1509	<	virial_Temp = virial_Temp + &
1510	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1511	<
1512	<	end subroutine add_stress_tensor
1513	<
1491	>	!! This cleans componets of force arrays belonging only to fortran
1492	>
1493	>	subroutine add_stress_tensor(dpair, fpair)
1494	>
1495	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1496	>
1497	>	! because the d vector is the rj - ri vector, and
1498	>	! because fx, fy, fz are the force on atom i, we need a
1499	>	! negative sign here:
1500	>
1501	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1502	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1503	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1504	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1505	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1506	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1507	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1508	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1509	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1510	>
1511	>	virial_Temp = virial_Temp + &
1512	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1513	>
1514	>	end subroutine add_stress_tensor
1515	>
1516		end module doForces

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