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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2917 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $
48	>	!! @version $Id: doForces.F90,v 1.84 2006-07-03 13:18:43 chrisfen Exp $, $Date: 2006-07-03 13:18:43 $, $Name: not supported by cvs2svn $, $Revision: 1.84 $
49
50
51		module doForces
#	Line 57 | Line 57 | module doForces
57		use neighborLists
58		use lj
59		use sticky
60	<	use dipole_dipole
61	<	use charge_charge
62	<	use reaction_field
63	<	use gb_pair
60	>	use electrostatic_module
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 73 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	<	#include "UseTheForce/fSwitchingFunction.h"
75	>	#include "UseTheForce/fCutoffPolicy.h"
76	>	#include "UseTheForce/DarkSide/fInteractionMap.h"
77	>	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
81
81	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
85	<
85	>	logical, save :: haveInteractionHash = .false.
86	>	logical, save :: haveGtypeCutoffMap = .false.
87	>	logical, save :: haveDefaultCutoffs = .false.
88	>	logical, save :: haveSkinThickness = .false.
89	>	logical, save :: haveElectrostaticSummationMethod = .false.
90	>	logical, save :: haveCutoffPolicy = .false.
91	>	logical, save :: VisitCutoffsAfterComputing = .false.
92	>	logical, save :: do_box_dipole = .false.
93	>
94		logical, save :: FF_uses_DirectionalAtoms
95	<	logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
95	>	logical, save :: FF_uses_Dipoles
96		logical, save :: FF_uses_GayBerne
97		logical, save :: FF_uses_EAM
98	<	logical, save :: FF_uses_Shapes
99	<	logical, save :: FF_uses_FLARB
100	<	logical, save :: FF_uses_RF
98	>	logical, save :: FF_uses_SC
99	>	logical, save :: FF_uses_MEAM
100	>
101
102		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_Sticky
105	–	logical, save :: SIM_uses_GayBerne
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_Shapes
105	<	logical, save :: SIM_uses_FLARB
109	<	logical, save :: SIM_uses_RF
104	>	logical, save :: SIM_uses_SC
105	>	logical, save :: SIM_uses_MEAM
106		logical, save :: SIM_requires_postpair_calc
107		logical, save :: SIM_requires_prepair_calc
108		logical, save :: SIM_uses_PBC
113	–	logical, save :: SIM_uses_molecular_cutoffs
109
110	<	real(kind=dp), save :: rlist, rlistsq
110	>	integer, save :: electrostaticSummationMethod
111	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
112
113	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
114	+	real(kind=dp), save :: skinThickness
115	+	logical, save :: defaultDoShift
116	+
117		public :: init_FF
118	+	public :: setCutoffs
119	+	public :: cWasLame
120	+	public :: setElectrostaticMethod
121	+	public :: setBoxDipole
122	+	public :: getBoxDipole
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
119	–	public :: setRlistDF
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 124 | Line 130 | module doForces
130		real :: forceTimeInitial, forceTimeFinal
131		integer :: nLoops
132		#endif
133	+
134	+	!! Variables for cutoff mapping and interaction mapping
135	+	! Bit hash to determine pair-pair interactions.
136	+	integer, dimension(:,:), allocatable :: InteractionHash
137	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
138	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
139	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
140
141	<	type :: Properties
142	<	logical :: is_Directional   = .false.
130	<	logical :: is_LennardJones  = .false.
131	<	logical :: is_Electrostatic = .false.
132	<	logical :: is_Charge        = .false.
133	<	logical :: is_Dipole        = .false.
134	<	logical :: is_Sticky        = .false.
135	<	logical :: is_GayBerne      = .false.
136	<	logical :: is_EAM           = .false.
137	<	logical :: is_Shape         = .false.
138	<	logical :: is_FLARB         = .false.
139	<	end type Properties
141	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
142	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
143
144	<	type(Properties), dimension(:),allocatable :: PropertyMap
144	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
145	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
146	>	type ::gtypeCutoffs
147	>	real(kind=dp) :: rcut
148	>	real(kind=dp) :: rcutsq
149	>	real(kind=dp) :: rlistsq
150	>	end type gtypeCutoffs
151	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152
153	+	real(kind=dp), dimension(3) :: boxDipole
154	+
155		contains
156
157	<	subroutine setRlistDF( this_rlist )
146	<
147	<	real(kind=dp) :: this_rlist
148	<
149	<	rlist = this_rlist
150	<	rlistsq = rlist * rlist
151	<
152	<	haveRlist = .true.
153	<
154	<	end subroutine setRlistDF
155	<
156	<	subroutine createPropertyMap(status)
157	>	subroutine createInteractionHash()
158		integer :: nAtypes
158	–	integer :: status
159		integer :: i
160	<	logical :: thisProperty
161	<	real (kind=DP) :: thisDPproperty
160	>	integer :: j
161	>	integer :: iHash
162	>	!! Test Types
163	>	logical :: i_is_LJ
164	>	logical :: i_is_Elect
165	>	logical :: i_is_Sticky
166	>	logical :: i_is_StickyP
167	>	logical :: i_is_GB
168	>	logical :: i_is_EAM
169	>	logical :: i_is_Shape
170	>	logical :: i_is_SC
171	>	logical :: i_is_MEAM
172	>	logical :: j_is_LJ
173	>	logical :: j_is_Elect
174	>	logical :: j_is_Sticky
175	>	logical :: j_is_StickyP
176	>	logical :: j_is_GB
177	>	logical :: j_is_EAM
178	>	logical :: j_is_Shape
179	>	logical :: j_is_SC
180	>	logical :: j_is_MEAM
181	>	real(kind=dp) :: myRcut
182
183	<	status = 0
184	<
183	>	if (.not. associated(atypes)) then
184	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
185	>	return
186	>	endif
187	>
188		nAtypes = getSize(atypes)
189	<
189	>
190		if (nAtypes == 0) then
191	<	status = -1
191	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
192		return
193		end if
194	<
195	<	if (.not. allocated(PropertyMap)) then
196	<	allocate(PropertyMap(nAtypes))
194	>
195	>	if (.not. allocated(InteractionHash)) then
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197	>	else
198	>	deallocate(InteractionHash)
199	>	allocate(InteractionHash(nAtypes,nAtypes))
200		endif
201
202	+	if (.not. allocated(atypeMaxCutoff)) then
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	else
205	+	deallocate(atypeMaxCutoff)
206	+	allocate(atypeMaxCutoff(nAtypes))
207	+	endif
208	+
209		do i = 1, nAtypes
210	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
211	<	PropertyMap(i)%is_Directional = thisProperty
210	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
211	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
212	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
213	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
214	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
215	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
216	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
217	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
218	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
219
220	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
181	<	PropertyMap(i)%is_LennardJones = thisProperty
182	<
183	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
184	<	PropertyMap(i)%is_Electrostatic = thisProperty
220	>	do j = i, nAtypes
221
222	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
223	<	PropertyMap(i)%is_Charge = thisProperty
188	<
189	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
190	<	PropertyMap(i)%is_Dipole = thisProperty
222	>	iHash = 0
223	>	myRcut = 0.0_dp
224
225	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
226	<	PropertyMap(i)%is_Sticky = thisProperty
225	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
226	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
227	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
228	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
229	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
230	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
231	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
232	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
233	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
234
235	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
236	<	PropertyMap(i)%is_GayBerne = thisProperty
235	>	if (i_is_LJ .and. j_is_LJ) then
236	>	iHash = ior(iHash, LJ_PAIR)
237	>	endif
238	>
239	>	if (i_is_Elect .and. j_is_Elect) then
240	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
241	>	endif
242	>
243	>	if (i_is_Sticky .and. j_is_Sticky) then
244	>	iHash = ior(iHash, STICKY_PAIR)
245	>	endif
246
247	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
248	<	PropertyMap(i)%is_EAM = thisProperty
247	>	if (i_is_StickyP .and. j_is_StickyP) then
248	>	iHash = ior(iHash, STICKYPOWER_PAIR)
249	>	endif
250
251	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
252	<	PropertyMap(i)%is_Shape = thisProperty
251	>	if (i_is_EAM .and. j_is_EAM) then
252	>	iHash = ior(iHash, EAM_PAIR)
253	>	endif
254
255	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
256	<	PropertyMap(i)%is_FLARB = thisProperty
257	<	end do
255	>	if (i_is_SC .and. j_is_SC) then
256	>	iHash = ior(iHash, SC_PAIR)
257	>	endif
258
259	<	havePropertyMap = .true.
259	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
260	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
261	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
262
263	<	end subroutine createPropertyMap
263	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
264	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
265	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
266
212	–	subroutine setSimVariables()
213	–	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
214	–	SIM_uses_LennardJones = SimUsesLennardJones()
215	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
216	–	SIM_uses_Charges = SimUsesCharges()
217	–	SIM_uses_Dipoles = SimUsesDipoles()
218	–	SIM_uses_Sticky = SimUsesSticky()
219	–	SIM_uses_GayBerne = SimUsesGayBerne()
220	–	SIM_uses_EAM = SimUsesEAM()
221	–	SIM_uses_Shapes = SimUsesShapes()
222	–	SIM_uses_FLARB = SimUsesFLARB()
223	–	SIM_uses_RF = SimUsesRF()
224	–	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
225	–	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
226	–	SIM_uses_PBC = SimUsesPBC()
267
268	<	haveSIMvariables = .true.
268	>	InteractionHash(i,j) = iHash
269	>	InteractionHash(j,i) = iHash
270
271	<	return
231	<	end subroutine setSimVariables
271	>	end do
272
273	<	subroutine doReadyCheck(error)
234	<	integer, intent(out) :: error
273	>	end do
274
275	<	integer :: myStatus
275	>	haveInteractionHash = .true.
276	>	end subroutine createInteractionHash
277
278	<	error = 0
239	<
240	<	if (.not. havePropertyMap) then
278	>	subroutine createGtypeCutoffMap()
279
280	<	myStatus = 0
281	<
282	<	call createPropertyMap(myStatus)
283	<
284	<	if (myStatus .ne. 0) then
285	<	write(default_error, *) 'createPropertyMap failed in doForces!'
286	<	error = -1
287	<	return
280	>	logical :: i_is_LJ
281	>	logical :: i_is_Elect
282	>	logical :: i_is_Sticky
283	>	logical :: i_is_StickyP
284	>	logical :: i_is_GB
285	>	logical :: i_is_EAM
286	>	logical :: i_is_Shape
287	>	logical :: i_is_SC
288	>	logical :: GtypeFound
289	>
290	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
291	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
292	>	integer :: nGroupsInRow
293	>	integer :: nGroupsInCol
294	>	integer :: nGroupTypesRow,nGroupTypesCol
295	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
296	>	real(kind=dp) :: biggestAtypeCutoff
297	>
298	>	if (.not. haveInteractionHash) then
299	>	call createInteractionHash()
300	>	endif
301	>	#ifdef IS_MPI
302	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
303	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
304	>	#endif
305	>	nAtypes = getSize(atypes)
306	>	! Set all of the initial cutoffs to zero.
307	>	atypeMaxCutoff = 0.0_dp
308	>	do i = 1, nAtypes
309	>	if (SimHasAtype(i)) then
310	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
311	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
312	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
313	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
314	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
315	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
316	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
317	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
318	>
319	>	if (haveDefaultCutoffs) then
320	>	atypeMaxCutoff(i) = defaultRcut
321	>	else
322	>	if (i_is_LJ) then
323	>	thisRcut = getSigma(i) * 2.5_dp
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Elect) then
327	>	thisRcut = defaultRcut
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_Sticky) then
331	>	thisRcut = getStickyCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_StickyP) then
335	>	thisRcut = getStickyPowerCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_GB) then
339	>	thisRcut = getGayBerneCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_EAM) then
343	>	thisRcut = getEAMCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	if (i_is_Shape) then
347	>	thisRcut = getShapeCut(i)
348	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
349	>	endif
350	>	if (i_is_SC) then
351	>	thisRcut = getSCCut(i)
352	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
353	>	endif
354	>	endif
355	>
356	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
357	>	biggestAtypeCutoff = atypeMaxCutoff(i)
358	>	endif
359	>
360		endif
361	+	enddo
362	+
363	+	istart = 1
364	+	jstart = 1
365	+	#ifdef IS_MPI
366	+	iend = nGroupsInRow
367	+	jend = nGroupsInCol
368	+	#else
369	+	iend = nGroups
370	+	jend = nGroups
371	+	#endif
372	+
373	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
374	+	if(.not.allocated(groupToGtypeRow)) then
375	+	!  allocate(groupToGtype(iend))
376	+	allocate(groupToGtypeRow(iend))
377	+	else
378	+	deallocate(groupToGtypeRow)
379	+	allocate(groupToGtypeRow(iend))
380	+	endif
381	+	if(.not.allocated(groupMaxCutoffRow)) then
382	+	allocate(groupMaxCutoffRow(iend))
383	+	else
384	+	deallocate(groupMaxCutoffRow)
385	+	allocate(groupMaxCutoffRow(iend))
386	+	end if
387	+
388	+	if(.not.allocated(gtypeMaxCutoffRow)) then
389	+	allocate(gtypeMaxCutoffRow(iend))
390	+	else
391	+	deallocate(gtypeMaxCutoffRow)
392	+	allocate(gtypeMaxCutoffRow(iend))
393	+	endif
394	+
395	+
396	+	#ifdef IS_MPI
397	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
398	+	if(.not.associated(groupToGtypeCol)) then
399	+	allocate(groupToGtypeCol(jend))
400	+	else
401	+	deallocate(groupToGtypeCol)
402	+	allocate(groupToGtypeCol(jend))
403	+	end if
404	+
405	+	if(.not.associated(groupMaxCutoffCol)) then
406	+	allocate(groupMaxCutoffCol(jend))
407	+	else
408	+	deallocate(groupMaxCutoffCol)
409	+	allocate(groupMaxCutoffCol(jend))
410	+	end if
411	+	if(.not.associated(gtypeMaxCutoffCol)) then
412	+	allocate(gtypeMaxCutoffCol(jend))
413	+	else
414	+	deallocate(gtypeMaxCutoffCol)
415	+	allocate(gtypeMaxCutoffCol(jend))
416	+	end if
417	+
418	+	groupMaxCutoffCol = 0.0_dp
419	+	gtypeMaxCutoffCol = 0.0_dp
420	+
421	+	#endif
422	+	groupMaxCutoffRow = 0.0_dp
423	+	gtypeMaxCutoffRow = 0.0_dp
424	+
425	+
426	+	!! first we do a single loop over the cutoff groups to find the
427	+	!! largest cutoff for any atypes present in this group.  We also
428	+	!! create gtypes at this point.
429	+
430	+	tol = 1.0e-6_dp
431	+	nGroupTypesRow = 0
432	+	nGroupTypesCol = 0
433	+	do i = istart, iend
434	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
435	+	groupMaxCutoffRow(i) = 0.0_dp
436	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
437	+	atom1 = groupListRow(ia)
438	+	#ifdef IS_MPI
439	+	me_i = atid_row(atom1)
440	+	#else
441	+	me_i = atid(atom1)
442	+	#endif
443	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
444	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
445	+	endif
446	+	enddo
447	+	if (nGroupTypesRow.eq.0) then
448	+	nGroupTypesRow = nGroupTypesRow + 1
449	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	+	groupToGtypeRow(i) = nGroupTypesRow
451	+	else
452	+	GtypeFound = .false.
453	+	do g = 1, nGroupTypesRow
454	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
455	+	groupToGtypeRow(i) = g
456	+	GtypeFound = .true.
457	+	endif
458	+	enddo
459	+	if (.not.GtypeFound) then
460	+	nGroupTypesRow = nGroupTypesRow + 1
461	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
462	+	groupToGtypeRow(i) = nGroupTypesRow
463	+	endif
464	+	endif
465	+	enddo
466	+
467	+	#ifdef IS_MPI
468	+	do j = jstart, jend
469	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
470	+	groupMaxCutoffCol(j) = 0.0_dp
471	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
472	+	atom1 = groupListCol(ja)
473	+
474	+	me_j = atid_col(atom1)
475	+
476	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
477	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
478	+	endif
479	+	enddo
480	+
481	+	if (nGroupTypesCol.eq.0) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	else
486	+	GtypeFound = .false.
487	+	do g = 1, nGroupTypesCol
488	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
489	+	groupToGtypeCol(j) = g
490	+	GtypeFound = .true.
491	+	endif
492	+	enddo
493	+	if (.not.GtypeFound) then
494	+	nGroupTypesCol = nGroupTypesCol + 1
495	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
496	+	groupToGtypeCol(j) = nGroupTypesCol
497	+	endif
498	+	endif
499	+	enddo
500	+
501	+	#else
502	+	! Set pointers to information we just found
503	+	nGroupTypesCol = nGroupTypesRow
504	+	groupToGtypeCol => groupToGtypeRow
505	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
506	+	groupMaxCutoffCol => groupMaxCutoffRow
507	+	#endif
508	+
509	+	!! allocate the gtypeCutoffMap here.
510	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
511	+	!! then we do a double loop over all the group TYPES to find the cutoff
512	+	!! map between groups of two types
513	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
514	+
515	+	do i = 1, nGroupTypesRow
516	+	do j = 1, nGroupTypesCol
517	+
518	+	select case(cutoffPolicy)
519	+	case(TRADITIONAL_CUTOFF_POLICY)
520	+	thisRcut = tradRcut
521	+	case(MIX_CUTOFF_POLICY)
522	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
523	+	case(MAX_CUTOFF_POLICY)
524	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
525	+	case default
526	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
527	+	return
528	+	end select
529	+	gtypeCutoffMap(i,j)%rcut = thisRcut
530	+
531	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
532	+
533	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
534	+
535	+	if (.not.haveSkinThickness) then
536	+	skinThickness = 1.0_dp
537	+	endif
538	+
539	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
540	+
541	+	! sanity check
542	+
543	+	if (haveDefaultCutoffs) then
544	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
545	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
546	+	endif
547	+	endif
548	+	enddo
549	+	enddo
550	+
551	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
552	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
553	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
554	+	#ifdef IS_MPI
555	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
556	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
557	+	#endif
558	+	groupMaxCutoffCol => null()
559	+	gtypeMaxCutoffCol => null()
560	+
561	+	haveGtypeCutoffMap = .true.
562	+	end subroutine createGtypeCutoffMap
563	+
564	+	subroutine setCutoffs(defRcut, defRsw)
565	+
566	+	real(kind=dp),intent(in) :: defRcut, defRsw
567	+	character(len = statusMsgSize) :: errMsg
568	+	integer :: localError
569	+
570	+	defaultRcut = defRcut
571	+	defaultRsw = defRsw
572	+
573	+	defaultDoShift = .false.
574	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
575	+
576	+	write(errMsg, *) &
577	+	'cutoffRadius and switchingRadius are set to the same', newline &
578	+	// tab, 'value.  OOPSE will use shifted ', newline &
579	+	// tab, 'potentials instead of switching functions.'
580	+
581	+	call handleInfo("setCutoffs", errMsg)
582	+
583	+	defaultDoShift = .true.
584	+
585	+	endif
586	+
587	+	localError = 0
588	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
589	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
590	+	call setCutoffEAM( defaultRcut )
591	+	call setCutoffSC( defaultRcut )
592	+	call set_switch(defaultRsw, defaultRcut)
593	+	call setHmatDangerousRcutValue(defaultRcut)
594	+
595	+	haveDefaultCutoffs = .true.
596	+	haveGtypeCutoffMap = .false.
597	+
598	+	end subroutine setCutoffs
599	+
600	+	subroutine cWasLame()
601	+
602	+	VisitCutoffsAfterComputing = .true.
603	+	return
604	+
605	+	end subroutine cWasLame
606	+
607	+	subroutine setCutoffPolicy(cutPolicy)
608	+
609	+	integer, intent(in) :: cutPolicy
610	+
611	+	cutoffPolicy = cutPolicy
612	+	haveCutoffPolicy = .true.
613	+	haveGtypeCutoffMap = .false.
614	+
615	+	end subroutine setCutoffPolicy
616	+
617	+	subroutine setBoxDipole()
618	+
619	+	do_box_dipole = .true.
620	+
621	+	end subroutine setBoxDipole
622	+
623	+	subroutine getBoxDipole( box_dipole )
624	+
625	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
626	+
627	+	box_dipole = boxDipole
628	+
629	+	end subroutine getBoxDipole
630	+
631	+	subroutine setElectrostaticMethod( thisESM )
632	+
633	+	integer, intent(in) :: thisESM
634	+
635	+	electrostaticSummationMethod = thisESM
636	+	haveElectrostaticSummationMethod = .true.
637	+
638	+	end subroutine setElectrostaticMethod
639	+
640	+	subroutine setSkinThickness( thisSkin )
641	+
642	+	real(kind=dp), intent(in) :: thisSkin
643	+
644	+	skinThickness = thisSkin
645	+	haveSkinThickness = .true.
646	+	haveGtypeCutoffMap = .false.
647	+
648	+	end subroutine setSkinThickness
649	+
650	+	subroutine setSimVariables()
651	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
652	+	SIM_uses_EAM = SimUsesEAM()
653	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
654	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
655	+	SIM_uses_PBC = SimUsesPBC()
656	+	SIM_uses_SC = SimUsesSC()
657	+
658	+	haveSIMvariables = .true.
659	+
660	+	return
661	+	end subroutine setSimVariables
662	+
663	+	subroutine doReadyCheck(error)
664	+	integer, intent(out) :: error
665	+	integer :: myStatus
666	+
667	+	error = 0
668	+
669	+	if (.not. haveInteractionHash) then
670	+	call createInteractionHash()
671		endif
672
673	<	if (.not. haveSIMvariables) then
674	<	call setSimVariables()
673	>	if (.not. haveGtypeCutoffMap) then
674	>	call createGtypeCutoffMap()
675		endif
676
677	<	if (.not. haveRlist) then
678	<	write(default_error, *) 'rList has not been set in doForces!'
679	<	error = -1
680	<	return
677	>	if (VisitCutoffsAfterComputing) then
678	>	call set_switch(largestRcut, largestRcut)
679	>	call setHmatDangerousRcutValue(largestRcut)
680	>	call setCutoffEAM(largestRcut)
681	>	call setCutoffSC(largestRcut)
682	>	VisitCutoffsAfterComputing = .false.
683		endif
684
685	+	if (.not. haveSIMvariables) then
686	+	call setSimVariables()
687	+	endif
688	+
689		if (.not. haveNeighborList) then
690		write(default_error, *) 'neighbor list has not been initialized in doForces!'
691		error = -1
692		return
693		end if
694	<
694	>
695		if (.not. haveSaneForceField) then
696		write(default_error, *) 'Force Field is not sane in doForces!'
697		error = -1
698		return
699		end if
700	<
700	>
701		#ifdef IS_MPI
702		if (.not. isMPISimSet()) then
703		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 281 | Line 707 | contains
707		#endif
708		return
709		end subroutine doReadyCheck
284	–
710
286	–	subroutine init_FF(use_RF_c, thisStat)
711
712	<	logical, intent(in) :: use_RF_c
712	>	subroutine init_FF(thisStat)
713
714		integer, intent(out) :: thisStat
715		integer :: my_status, nMatches
716		integer, pointer :: MatchList(:) => null()
293	–	real(kind=dp) :: rcut, rrf, rt, dielect
717
718		!! assume things are copacetic, unless they aren't
719		thisStat = 0
720
298	–	!! Fortran's version of a cast:
299	–	FF_uses_RF = use_RF_c
300	–
721		!! init_FF is called *after* all of the atom types have been
722		!! defined in atype_module using the new_atype subroutine.
723		!!
724		!! this will scan through the known atypes and figure out what
725		!! interactions are used by the force field.
726	<
726	>
727		FF_uses_DirectionalAtoms = .false.
308	–	FF_uses_LennardJones = .false.
309	–	FF_uses_Electrostatic = .false.
310	–	FF_uses_Charges = .false.
728		FF_uses_Dipoles = .false.
312	–	FF_uses_Sticky = .false.
729		FF_uses_GayBerne = .false.
730		FF_uses_EAM = .false.
731	<	FF_uses_Shapes = .false.
732	<	FF_uses_FLARB = .false.
317	<
731	>	FF_uses_SC = .false.
732	>
733		call getMatchingElementList(atypes, "is_Directional", .true., &
734		nMatches, MatchList)
735		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
736
322	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
325	–
326	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
327	–	nMatches, MatchList)
328	–	if (nMatches .gt. 0) then
329	–	FF_uses_Electrostatic = .true.
330	–	endif
331	–
332	–	call getMatchingElementList(atypes, "is_Charge", .true., &
333	–	nMatches, MatchList)
334	–	if (nMatches .gt. 0) then
335	–	FF_uses_charges = .true.
336	–	FF_uses_electrostatic = .true.
337	–	endif
338	–
737		call getMatchingElementList(atypes, "is_Dipole", .true., &
738		nMatches, MatchList)
739	<	if (nMatches .gt. 0) then
342	<	FF_uses_dipoles = .true.
343	<	FF_uses_electrostatic = .true.
344	<	FF_uses_DirectionalAtoms = .true.
345	<	endif
739	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
740
347	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
348	–	MatchList)
349	–	if (nMatches .gt. 0) then
350	–	FF_uses_Sticky = .true.
351	–	FF_uses_DirectionalAtoms = .true.
352	–	endif
353	–
741		call getMatchingElementList(atypes, "is_GayBerne", .true., &
742		nMatches, MatchList)
743	<	if (nMatches .gt. 0) then
744	<	FF_uses_GayBerne = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
743	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
744	>
745		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
746		if (nMatches .gt. 0) FF_uses_EAM = .true.
363	–
364	–	call getMatchingElementList(atypes, "is_Shape", .true., &
365	–	nMatches, MatchList)
366	–	if (nMatches .gt. 0) then
367	–	FF_uses_Shapes = .true.
368	–	FF_uses_DirectionalAtoms = .true.
369	–	endif
747
748	<	call getMatchingElementList(atypes, "is_FLARB", .true., &
749	<	nMatches, MatchList)
373	<	if (nMatches .gt. 0) FF_uses_FLARB = .true.
748	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
749	>	if (nMatches .gt. 0) FF_uses_SC = .true.
750
751	<	!! Assume sanity (for the sake of argument)
751	>
752		haveSaneForceField = .true.
377	–
378	–	!! check to make sure the FF_uses_RF setting makes sense
379	–
380	–	if (FF_uses_dipoles) then
381	–	if (FF_uses_RF) then
382	–	dielect = getDielect()
383	–	call initialize_rf(dielect)
384	–	endif
385	–	else
386	–	if (FF_uses_RF) then
387	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
388	–	thisStat = -1
389	–	haveSaneForceField = .false.
390	–	return
391	–	endif
392	–	endif
753
394	–	!sticky module does not contain check_sticky_FF anymore
395	–	!if (FF_uses_sticky) then
396	–	!   call check_sticky_FF(my_status)
397	–	!   if (my_status /= 0) then
398	–	!      thisStat = -1
399	–	!      haveSaneForceField = .false.
400	–	!      return
401	–	!   end if
402	–	!endif
403	–
754		if (FF_uses_EAM) then
755	<	call init_EAM_FF(my_status)
755	>	call init_EAM_FF(my_status)
756		if (my_status /= 0) then
757		write(default_error, *) "init_EAM_FF returned a bad status"
758		thisStat = -1
#	Line 411 | Line 761 | contains
761		end if
762		endif
763
414	–	if (FF_uses_GayBerne) then
415	–	call check_gb_pair_FF(my_status)
416	–	if (my_status .ne. 0) then
417	–	thisStat = -1
418	–	haveSaneForceField = .false.
419	–	return
420	–	endif
421	–	endif
422	–
423	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
424	–	endif
425	–
764		if (.not. haveNeighborList) then
765		!! Create neighbor lists
766		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 770 | contains
770		return
771		endif
772		haveNeighborList = .true.
773	<	endif
774	<
773	>	endif
774	>
775		end subroutine init_FF
438	–
776
777	+
778		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
779		!------------------------------------------------------------->
780		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 456 | Line 794 | contains
794
795		!! Stress Tensor
796		real( kind = dp), dimension(9) :: tau
797	<	real ( kind = dp ) :: pot
797	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
798		logical ( kind = 2) :: do_pot_c, do_stress_c
799		logical :: do_pot
800		logical :: do_stress
801		logical :: in_switching_region
802		#ifdef IS_MPI
803	<	real( kind = DP ) :: pot_local
803	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
804		integer :: nAtomsInRow
805		integer :: nAtomsInCol
806		integer :: nprocs
#	Line 477 | Line 815 | contains
815		integer :: nlist
816		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
817		real( kind = DP ) :: sw, dswdr, swderiv, mf
818	+	real( kind = DP ) :: rVal
819		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
820		real(kind=dp) :: rfpot, mu_i, virial
821	+	real(kind=dp):: rCut
822		integer :: me_i, me_j, n_in_i, n_in_j
823		logical :: is_dp_i
824		integer :: neighborListSize
#	Line 486 | Line 826 | contains
826		integer :: localError
827		integer :: propPack_i, propPack_j
828		integer :: loopStart, loopEnd, loop
829	+	integer :: iHash
830	+	integer :: i1
831
832	<	real(kind=dp) :: listSkin = 1.0
833	<
832	>	!! the variables for the box dipole moment
833	>	#ifdef IS_MPI
834	>	integer :: pChgCount_local
835	>	integer :: nChgCount_local
836	>	real(kind=dp) :: pChg_local
837	>	real(kind=dp) :: nChg_local
838	>	real(kind=dp), dimension(3) :: pChgPos_local
839	>	real(kind=dp), dimension(3) :: nChgPos_local
840	>	real(kind=dp), dimension(3) :: dipVec_local
841	>	#endif
842	>	integer :: pChgCount
843	>	integer :: nChgCount
844	>	real(kind=dp) :: pChg
845	>	real(kind=dp) :: nChg
846	>	real(kind=dp) :: chg_value
847	>	real(kind=dp), dimension(3) :: pChgPos
848	>	real(kind=dp), dimension(3) :: nChgPos
849	>	real(kind=dp), dimension(3) :: dipVec
850	>	real(kind=dp), dimension(3) :: chgVec
851	>
852	>	!! initialize box dipole variables
853	>	if (do_box_dipole) then
854	>	#ifdef IS_MPI
855	>	pChg_local = 0.0_dp
856	>	nChg_local = 0.0_dp
857	>	pChgCount_local = 0
858	>	nChgCount_local = 0
859	>	do i=1, 3
860	>	pChgPos_local = 0.0_dp
861	>	nChgPos_local = 0.0_dp
862	>	dipVec_local = 0.0_dp
863	>	enddo
864	>	#endif
865	>	pChg = 0.0_dp
866	>	nChg = 0.0_dp
867	>	pChgCount = 0
868	>	nChgCount = 0
869	>	chg_value = 0.0_dp
870	>
871	>	do i=1, 3
872	>	pChgPos(i) = 0.0_dp
873	>	nChgPos(i) = 0.0_dp
874	>	dipVec(i) = 0.0_dp
875	>	chgVec(i) = 0.0_dp
876	>	boxDipole(i) = 0.0_dp
877	>	enddo
878	>	endif
879	>
880		!! initialize local variables
881	<
881	>
882		#ifdef IS_MPI
883		pot_local = 0.0_dp
884		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 888 | contains
888		#else
889		natoms = nlocal
890		#endif
891	<
891	>
892		call doReadyCheck(localError)
893		if ( localError .ne. 0 ) then
894		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 896 | contains
896		return
897		end if
898		call zero_work_arrays()
899	<
899	>
900		do_pot = do_pot_c
901		do_stress = do_stress_c
902	<
902	>
903		! Gather all information needed by all force loops:
904	<
904	>
905		#ifdef IS_MPI
906	<
906	>
907		call gather(q, q_Row, plan_atom_row_3d)
908		call gather(q, q_Col, plan_atom_col_3d)
909
910		call gather(q_group, q_group_Row, plan_group_row_3d)
911		call gather(q_group, q_group_Col, plan_group_col_3d)
912	<
912	>
913		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
914		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
915		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
916	<
916	>
917		call gather(A, A_Row, plan_atom_row_rotation)
918		call gather(A, A_Col, plan_atom_col_rotation)
919		endif
920	<
920	>
921		#endif
922	<
922	>
923		!! Begin force loop timing:
924		#ifdef PROFILE
925		call cpu_time(forceTimeInitial)
926		nloops = nloops + 1
927		#endif
928	<
928	>
929		loopEnd = PAIR_LOOP
930		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
931		loopStart = PREPAIR_LOOP
#	Line 551 | Line 939 | contains
939		! (but only on the first time through):
940		if (loop .eq. loopStart) then
941		#ifdef IS_MPI
942	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
943	<	update_nlist)
942	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
943	>	update_nlist)
944		#else
945	<	call checkNeighborList(nGroups, q_group, listSkin, &
946	<	update_nlist)
945	>	call checkNeighborList(nGroups, q_group, skinThickness, &
946	>	update_nlist)
947		#endif
948		endif
949	<
949	>
950		if (update_nlist) then
951		!! save current configuration and construct neighbor list
952		#ifdef IS_MPI
#	Line 569 | Line 957 | contains
957		neighborListSize = size(list)
958		nlist = 0
959		endif
960	<
960	>
961		istart = 1
962		#ifdef IS_MPI
963		iend = nGroupsInRow
#	Line 579 | Line 967 | contains
967		outer: do i = istart, iend
968
969		if (update_nlist) point(i) = nlist + 1
970	<
970	>
971		n_in_i = groupStartRow(i+1) - groupStartRow(i)
972	<
972	>
973		if (update_nlist) then
974		#ifdef IS_MPI
975		jstart = 1
#	Line 596 | Line 984 | contains
984		! make sure group i has neighbors
985		if (jstart .gt. jend) cycle outer
986		endif
987	<
987	>
988		do jnab = jstart, jend
989		if (update_nlist) then
990		j = jnab
#	Line 605 | Line 993 | contains
993		endif
994
995		#ifdef IS_MPI
996	+	me_j = atid_col(j)
997		call get_interatomic_vector(q_group_Row(:,i), &
998		q_group_Col(:,j), d_grp, rgrpsq)
999		#else
1000	+	me_j = atid(j)
1001		call get_interatomic_vector(q_group(:,i), &
1002		q_group(:,j), d_grp, rgrpsq)
1003	<	#endif
1003	>	#endif
1004
1005	<	if (rgrpsq < rlistsq) then
1005	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1006		if (update_nlist) then
1007		nlist = nlist + 1
1008	<
1008	>
1009		if (nlist > neighborListSize) then
1010		#ifdef IS_MPI
1011		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 1019 | contains
1019		end if
1020		neighborListSize = size(list)
1021		endif
1022	<
1022	>
1023		list(nlist) = j
1024		endif
1025	<
1026	<	if (loop .eq. PAIR_LOOP) then
1027	<	vij = 0.0d0
1028	<	fij(1:3) = 0.0d0
1029	<	endif
1030	<
1031	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1032	<	in_switching_region)
1033	<
1034	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
645	<
646	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1025	>
1026	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1027	>
1028	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1029	>	if (loop .eq. PAIR_LOOP) then
1030	>	vij = 0.0_dp
1031	>	fij(1) = 0.0_dp
1032	>	fij(2) = 0.0_dp
1033	>	fij(3) = 0.0_dp
1034	>	endif
1035
1036	<	atom1 = groupListRow(ia)
1036	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1037
1038	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1038	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1039	>
1040	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1041
1042	<	atom2 = groupListCol(jb)
1042	>	atom1 = groupListRow(ia)
1043
1044	<	if (skipThisPair(atom1, atom2)) cycle inner
1045	<
1046	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1047	<	d_atm(1:3) = d_grp(1:3)
1048	<	ratmsq = rgrpsq
1049	<	else
1044	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1045	>
1046	>	atom2 = groupListCol(jb)
1047	>
1048	>	if (skipThisPair(atom1, atom2))  cycle inner
1049	>
1050	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1051	>	d_atm(1) = d_grp(1)
1052	>	d_atm(2) = d_grp(2)
1053	>	d_atm(3) = d_grp(3)
1054	>	ratmsq = rgrpsq
1055	>	else
1056		#ifdef IS_MPI
1057	<	call get_interatomic_vector(q_Row(:,atom1), &
1058	<	q_Col(:,atom2), d_atm, ratmsq)
1057	>	call get_interatomic_vector(q_Row(:,atom1), &
1058	>	q_Col(:,atom2), d_atm, ratmsq)
1059		#else
1060	<	call get_interatomic_vector(q(:,atom1), &
1061	<	q(:,atom2), d_atm, ratmsq)
1060	>	call get_interatomic_vector(q(:,atom1), &
1061	>	q(:,atom2), d_atm, ratmsq)
1062		#endif
1063	<	endif
1064	<
1065	<	if (loop .eq. PREPAIR_LOOP) then
1063	>	endif
1064	>
1065	>	if (loop .eq. PREPAIR_LOOP) then
1066		#ifdef IS_MPI
1067	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	<	rgrpsq, d_grp, do_pot, do_stress, &
1069	<	eFrame, A, f, t, pot_local)
1067	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1069	>	eFrame, A, f, t, pot_local)
1070		#else
1071	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	<	rgrpsq, d_grp, do_pot, do_stress, &
1073	<	eFrame, A, f, t, pot)
1071	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1073	>	eFrame, A, f, t, pot)
1074		#endif
1075	<	else
1075	>	else
1076		#ifdef IS_MPI
1077	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078	<	do_pot, &
1079	<	eFrame, A, f, t, pot_local, vpair, fpair)
1077	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1079	>	fpair, d_grp, rgrp, rCut)
1080		#else
1081	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082	<	do_pot,  &
1083	<	eFrame, A, f, t, pot, vpair, fpair)
1081	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1083	>	d_grp, rgrp, rCut)
1084		#endif
1085	+	vij = vij + vpair
1086	+	fij(1) = fij(1) + fpair(1)
1087	+	fij(2) = fij(2) + fpair(2)
1088	+	fij(3) = fij(3) + fpair(3)
1089	+	endif
1090	+	enddo inner
1091	+	enddo
1092
1093	<	vij = vij + vpair
1094	<	fij(1:3) = fij(1:3) + fpair(1:3)
1095	<	endif
1096	<	enddo inner
1097	<	enddo
1098	<
1099	<	if (loop .eq. PAIR_LOOP) then
1100	<	if (in_switching_region) then
1101	<	swderiv = vij*dswdr/rgrp
1102	<	fij(1) = fij(1) + swderiv*d_grp(1)
700	<	fij(2) = fij(2) + swderiv*d_grp(2)
701	<	fij(3) = fij(3) + swderiv*d_grp(3)
702	<
703	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
704	<	atom1=groupListRow(ia)
705	<	mf = mfactRow(atom1)
1093	>	if (loop .eq. PAIR_LOOP) then
1094	>	if (in_switching_region) then
1095	>	swderiv = vij*dswdr/rgrp
1096	>	fij(1) = fij(1) + swderiv*d_grp(1)
1097	>	fij(2) = fij(2) + swderiv*d_grp(2)
1098	>	fij(3) = fij(3) + swderiv*d_grp(3)
1099	>
1100	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1101	>	atom1=groupListRow(ia)
1102	>	mf = mfactRow(atom1)
1103		#ifdef IS_MPI
1104	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1105	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1106	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1107	<	#else
1108	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1109	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1110	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1104	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1105	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1106	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1107	>	#else
1108	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1109	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1110	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1111		#endif
1112	<	enddo
1113	<
1114	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1115	<	atom2=groupListCol(jb)
1116	<	mf = mfactCol(atom2)
1112	>	enddo
1113	>
1114	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1115	>	atom2=groupListCol(jb)
1116	>	mf = mfactCol(atom2)
1117		#ifdef IS_MPI
1118	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1119	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1120	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1118	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1119	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1120	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1121		#else
1122	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1123	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1124	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1122	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1123	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1124	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1125		#endif
1126	<	enddo
1126	>	enddo
1127	>	endif
1128	>
1129	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1130		endif
731	–
732	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1131		endif
1132	<	end if
1132	>	endif
1133		enddo
1134	+
1135		enddo outer
1136	<
1136	>
1137		if (update_nlist) then
1138		#ifdef IS_MPI
1139		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 1147 | contains
1147		update_nlist = .false.
1148		endif
1149		endif
1150	<
1150	>
1151		if (loop .eq. PREPAIR_LOOP) then
1152		call do_preforce(nlocal, pot)
1153		endif
1154	<
1154	>
1155		enddo
1156	<
1156	>
1157		!! Do timing
1158		#ifdef PROFILE
1159		call cpu_time(forceTimeFinal)
1160		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1161		#endif
1162	<
1162	>
1163		#ifdef IS_MPI
1164		!!distribute forces
1165	<
1165	>
1166		f_temp = 0.0_dp
1167		call scatter(f_Row,f_temp,plan_atom_row_3d)
1168		do i = 1,nlocal
1169		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1170		end do
1171	<
1171	>
1172		f_temp = 0.0_dp
1173		call scatter(f_Col,f_temp,plan_atom_col_3d)
1174		do i = 1,nlocal
1175		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1176		end do
1177	<
1177	>
1178		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1179		t_temp = 0.0_dp
1180		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 1183 | contains
1183		end do
1184		t_temp = 0.0_dp
1185		call scatter(t_Col,t_temp,plan_atom_col_3d)
1186	<
1186	>
1187		do i = 1,nlocal
1188		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1189		end do
1190		endif
1191	<
1191	>
1192		if (do_pot) then
1193		! scatter/gather pot_row into the members of my column
1194	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1195	<
1194	>	do i = 1,LR_POT_TYPES
1195	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1196	>	end do
1197		! scatter/gather pot_local into all other procs
1198		! add resultant to get total pot
1199		do i = 1, nlocal
1200	<	pot_local = pot_local + pot_Temp(i)
1200	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1201	>	+ pot_Temp(1:LR_POT_TYPES,i)
1202		enddo
1203	<
1203	>
1204		pot_Temp = 0.0_DP
1205	<
1206	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1205	>	do i = 1,LR_POT_TYPES
1206	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1207	>	end do
1208		do i = 1, nlocal
1209	<	pot_local = pot_local + pot_Temp(i)
1209	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1210	>	+ pot_Temp(1:LR_POT_TYPES,i)
1211		enddo
1212	<
1212	>
1213		endif
1214		#endif
1215	<
1216	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1217	<
815	<	if (FF_uses_RF .and. SIM_uses_RF) then
1215	>
1216	>	if (SIM_requires_postpair_calc) then
1217	>	do i = 1, nlocal
1218
1219	+	! we loop only over the local atoms, so we don't need row and column
1220	+	! lookups for the types
1221	+
1222	+	me_i = atid(i)
1223	+
1224	+	! is the atom electrostatic?  See if it would have an
1225	+	! electrostatic interaction with itself
1226	+	iHash = InteractionHash(me_i,me_i)
1227	+
1228	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229		#ifdef IS_MPI
1230	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1231	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1232	<	do i = 1,nlocal
1233	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1234	<	end do
1230	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1231	>	t, do_pot)
1232	>	#else
1233	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1234	>	t, do_pot)
1235		#endif
1236	+	endif
1237	+
1238
1239	<	do i = 1, nLocal
1239	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1240
1241	<	rfpot = 0.0_DP
1241	>	! loop over the excludes to accumulate RF stuff we've
1242	>	! left out of the normal pair loop
1243	>
1244	>	do i1 = 1, nSkipsForAtom(i)
1245	>	j = skipsForAtom(i, i1)
1246	>
1247	>	! prevent overcounting of the skips
1248	>	if (i.lt.j) then
1249	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1250	>	rVal = sqrt(ratmsq)
1251	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1252		#ifdef IS_MPI
1253	<	me_i = atid_row(i)
1253	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1254	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1255		#else
1256	<	me_i = atid(i)
1256	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1257	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1258		#endif
1259	<
1260	<	if (PropertyMap(me_i)%is_Dipole) then
1261	<
1262	<	mu_i = getDipoleMoment(me_i)
1263	<
838	<	!! The reaction field needs to include a self contribution
839	<	!! to the field:
840	<	call accumulate_self_rf(i, mu_i, eFrame)
841	<	!! Get the reaction field contribution to the
842	<	!! potential and torques:
843	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1259	>	endif
1260	>	enddo
1261	>	endif
1262	>
1263	>	if (do_box_dipole) then
1264		#ifdef IS_MPI
1265	<	pot_local = pot_local + rfpot
1265	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1266	>	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1267	>	pChgCount_local, nChgCount_local)
1268		#else
1269	<	pot = pot + rfpot
1270	<
1269	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1270	>	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1271		#endif
1272	<	endif
1273	<	enddo
852	<	endif
1272	>	endif
1273	>	enddo
1274		endif
1275	<
855	<
1275	>
1276		#ifdef IS_MPI
857	–
1277		if (do_pot) then
1278	<	pot = pot + pot_local
1279	<	!! we assume the c code will do the allreduce to get the total potential
1280	<	!! we could do it right here if we needed to...
1278	>	#ifdef SINGLE_PRECISION
1279	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1280	>	mpi_comm_world,mpi_err)
1281	>	#else
1282	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1283	>	mpi_sum, mpi_comm_world,mpi_err)
1284	>	#endif
1285		endif
1286
1287		if (do_stress) then
1288	+	#ifdef SINGLE_PRECISION
1289	+	call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, &
1290	+	mpi_comm_world,mpi_err)
1291	+	call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, &
1292	+	mpi_comm_world,mpi_err)
1293	+	#else
1294		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1295		mpi_comm_world,mpi_err)
1296		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1297		mpi_comm_world,mpi_err)
1298	+	#endif
1299		endif
1300
1301	+	if (do_box_dipole) then
1302	+
1303	+	#ifdef SINGLE_PRECISION
1304	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1305	+	mpi_comm_world, mpi_err)
1306	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1307	+	mpi_comm_world, mpi_err)
1308	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1309	+	mpi_comm_world, mpi_err)
1310	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1311	+	mpi_comm_world, mpi_err)
1312	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1313	+	mpi_comm_world, mpi_err)
1314	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1315	+	mpi_comm_world, mpi_err)
1316	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1317	+	mpi_comm_world, mpi_err)
1318		#else
1319	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1320	+	mpi_comm_world, mpi_err)
1321	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1322	+	mpi_comm_world, mpi_err)
1323	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1324	+	mpi_sum, mpi_comm_world, mpi_err)
1325	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1326	+	mpi_sum, mpi_comm_world, mpi_err)
1327	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1328	+	mpi_sum, mpi_comm_world, mpi_err)
1329	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1330	+	mpi_sum, mpi_comm_world, mpi_err)
1331	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1332	+	mpi_sum, mpi_comm_world, mpi_err)
1333	+	#endif
1334	+
1335	+	endif
1336	+
1337	+	#else
1338
1339		if (do_stress) then
1340		tau = tau_Temp
#	Line 876 | Line 1342 | contains
1342		endif
1343
1344		#endif
1345	+
1346	+	if (do_box_dipole) then
1347	+	! first load the accumulated dipole moment (if dipoles were present)
1348	+	boxDipole(1) = dipVec(1)
1349	+	boxDipole(2) = dipVec(2)
1350	+	boxDipole(3) = dipVec(3)
1351	+
1352	+	! now include the dipole moment due to charges
1353	+	! use the lesser of the positive and negative charge totals
1354	+	if (nChg .le. pChg) then
1355	+	chg_value = nChg
1356	+	else
1357	+	chg_value = pChg
1358	+	endif
1359
1360	+	! find the average positions
1361	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1362	+	pChgPos = pChgPos / pChgCount
1363	+	nChgPos = nChgPos / nChgCount
1364	+	endif
1365	+
1366	+	! dipole is from the negative to the positive (physics notation)
1367	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1368	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1369	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1370	+
1371	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1372	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1373	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1374	+
1375	+	endif
1376	+
1377		end subroutine do_force_loop
1378	<
1378	>
1379		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1380	<	eFrame, A, f, t, pot, vpair, fpair)
1380	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1381
1382	<	real( kind = dp ) :: pot, vpair, sw
1382	>	real( kind = dp ) :: vpair, sw
1383	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1384		real( kind = dp ), dimension(3) :: fpair
1385		real( kind = dp ), dimension(nLocal)   :: mfact
1386		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 893 | Line 1391 | contains
1391		logical, intent(inout) :: do_pot
1392		integer, intent(in) :: i, j
1393		real ( kind = dp ), intent(inout) :: rijsq
1394	<	real ( kind = dp )                :: r
1394	>	real ( kind = dp ), intent(inout) :: r_grp
1395		real ( kind = dp ), intent(inout) :: d(3)
1396	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1397	+	real ( kind = dp ), intent(inout) :: rCut
1398	+	real ( kind = dp ) :: r
1399	+	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1400		integer :: me_i, me_j
1401	+	integer :: k
1402
1403	+	integer :: iHash
1404	+
1405		r = sqrt(rijsq)
1406	<	vpair = 0.0d0
1407	<	fpair(1:3) = 0.0d0
1406	>
1407	>	vpair = 0.0_dp
1408	>	fpair(1:3) = 0.0_dp
1409
1410		#ifdef IS_MPI
1411		me_i = atid_row(i)
#	Line 909 | Line 1415 | contains
1415		me_j = atid(j)
1416		#endif
1417
1418	<	!    write(*,*) i, j, me_i, me_j
1418	>	iHash = InteractionHash(me_i, me_j)
1419
1420	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1421	<
1422	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
917	<	PropertyMap(me_j)%is_LennardJones ) then
918	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
919	<	endif
920	<
1420	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1421	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1422	>	pot(VDW_POT), f, do_pot)
1423		endif
1424
1425	<	if (FF_uses_charges .and. SIM_uses_charges) then
1426	<
1427	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
926	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
927	<	pot, f, do_pot)
928	<	endif
929	<
1425	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1426	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1427	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1428		endif
1429
1430	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1431	<
1432	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
1433	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1434	<	pot, eFrame, f, t, do_pot)
1435	<	if (FF_uses_RF .and. SIM_uses_RF) then
1436	<	call accumulate_rf(i, j, r, eFrame, sw)
1437	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1438	<	endif
1439	<	endif
1430	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1431	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1432	>	pot(HB_POT), A, f, t, do_pot)
1433	>	endif
1434	>
1435	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1436	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1437	>	pot(HB_POT), A, f, t, do_pot)
1438	>	endif
1439	>
1440	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1441	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1442	>	pot(VDW_POT), A, f, t, do_pot)
1443	>	endif
1444	>
1445	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1446	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1447	>	pot(VDW_POT), A, f, t, do_pot)
1448	>	endif
1449	>
1450	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1451	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1452	>	pot(METALLIC_POT), f, do_pot)
1453	>	endif
1454	>
1455	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1456	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1457	>	pot(VDW_POT), A, f, t, do_pot)
1458	>	endif
1459	>
1460	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1461	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1462	>	pot(VDW_POT), A, f, t, do_pot)
1463	>	endif
1464
1465	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1466	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1467	+	pot(METALLIC_POT), f, do_pot)
1468		endif
1469	+
1470	+	end subroutine do_pair
1471
1472	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1472	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1473	>	do_pot, do_stress, eFrame, A, f, t, pot)
1474
1475	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1476	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1477	<	pot, A, f, t, do_pot)
1478	<	endif
1479	<
1480	<	endif
1475	>	real( kind = dp ) :: sw
1476	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1477	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1478	>	real (kind=dp), dimension(9,nLocal) :: A
1479	>	real (kind=dp), dimension(3,nLocal) :: f
1480	>	real (kind=dp), dimension(3,nLocal) :: t
1481
1482	+	logical, intent(inout) :: do_pot, do_stress
1483	+	integer, intent(in) :: i, j
1484	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1485	+	real ( kind = dp )                :: r, rc
1486	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1487
1488	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1489	<
1490	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
958	<	PropertyMap(me_j)%is_GayBerne) then
959	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
963	<	endif
1488	>	integer :: me_i, me_j, iHash
1489	>
1490	>	r = sqrt(rijsq)
1491
1492	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1493	<
1494	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1495	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1496	<	do_pot)
1497	<	endif
1498	<
972	<	endif
1492	>	#ifdef IS_MPI
1493	>	me_i = atid_row(i)
1494	>	me_j = atid_col(j)
1495	>	#else
1496	>	me_i = atid(i)
1497	>	me_j = atid(j)
1498	>	#endif
1499
1500	+	iHash = InteractionHash(me_i, me_j)
1501
1502	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1502	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1503	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1504	>	endif
1505
1506	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1507	<	if ( PropertyMap(me_i)%is_Shape .and. &
979	<	PropertyMap(me_j)%is_Shape ) then
980	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	<	pot, A, f, t, do_pot)
982	<	endif
983	<
1506	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1507	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1508		endif
1509
1510	<	end subroutine do_pair
1510	>	end subroutine do_prepair
1511
988	–	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
989	–	do_pot, do_stress, eFrame, A, f, t, pot)
1512
1513	<	real( kind = dp ) :: pot, sw
1514	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1515	<	real (kind=dp), dimension(9,nLocal) :: A
994	<	real (kind=dp), dimension(3,nLocal) :: f
995	<	real (kind=dp), dimension(3,nLocal) :: t
996	<
997	<	logical, intent(inout) :: do_pot, do_stress
998	<	integer, intent(in) :: i, j
999	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1000	<	real ( kind = dp )                :: r, rc
1001	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1002	<
1003	<	logical :: is_EAM_i, is_EAM_j
1004	<
1005	<	integer :: me_i, me_j
1006	<
1513	>	subroutine do_preforce(nlocal,pot)
1514	>	integer :: nlocal
1515	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1516
1517	<	r = sqrt(rijsq)
1518	<	if (SIM_uses_molecular_cutoffs) then
1010	<	rc = sqrt(rcijsq)
1011	<	else
1012	<	rc = r
1517	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1518	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1519		endif
1520	<
1520	>	if (FF_uses_SC .and. SIM_uses_SC) then
1521	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1522	>	endif
1523	>	end subroutine do_preforce
1524
1525	<	#ifdef IS_MPI
1526	<	me_i = atid_row(i)
1527	<	me_j = atid_col(j)
1528	<	#else
1529	<	me_i = atid(i)
1530	<	me_j = atid(j)
1531	<	#endif
1532	<
1533	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1534	<
1535	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1536	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1537	<
1538	<	endif
1539	<
1540	<	end subroutine do_prepair
1541	<
1542	<
1543	<	subroutine do_preforce(nlocal,pot)
1544	<	integer :: nlocal
1545	<	real( kind = dp ) :: pot
1546	<
1547	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1548	<	call calc_EAM_preforce_Frho(nlocal,pot)
1549	<	endif
1550	<
1551	<
1552	<	end subroutine do_preforce
1553	<
1554	<
1555	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1556	<
1557	<	real (kind = dp), dimension(3) :: q_i
1558	<	real (kind = dp), dimension(3) :: q_j
1559	<	real ( kind = dp ), intent(out) :: r_sq
1560	<	real( kind = dp ) :: d(3), scaled(3)
1561	<	integer i
1562	<
1563	<	d(1:3) = q_j(1:3) - q_i(1:3)
1564	<
1565	<	! Wrap back into periodic box if necessary
1566	<	if ( SIM_uses_PBC ) then
1567	<
1568	<	if( .not.boxIsOrthorhombic ) then
1569	<	! calc the scaled coordinates.
1570	<
1571	<	scaled = matmul(HmatInv, d)
1572	<
1573	<	! wrap the scaled coordinates
1574	<
1575	<	scaled = scaled  - anint(scaled)
1576	<
1577	<
1578	<	! calc the wrapped real coordinates from the wrapped scaled
1579	<	! coordinates
1580	<
1581	<	d = matmul(Hmat,scaled)
1582	<
1583	<	else
1584	<	! calc the scaled coordinates.
1585	<
1586	<	do i = 1, 3
1587	<	scaled(i) = d(i) * HmatInv(i,i)
1588	<
1589	<	! wrap the scaled coordinates
1590	<
1591	<	scaled(i) = scaled(i) - anint(scaled(i))
1083	<
1084	<	! calc the wrapped real coordinates from the wrapped scaled
1085	<	! coordinates
1086	<
1087	<	d(i) = scaled(i)*Hmat(i,i)
1088	<	enddo
1089	<	endif
1090	<
1091	<	endif
1092	<
1093	<	r_sq = dot_product(d,d)
1094	<
1095	<	end subroutine get_interatomic_vector
1096	<
1097	<	subroutine zero_work_arrays()
1098	<
1525	>
1526	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1527	>
1528	>	real (kind = dp), dimension(3) :: q_i
1529	>	real (kind = dp), dimension(3) :: q_j
1530	>	real ( kind = dp ), intent(out) :: r_sq
1531	>	real( kind = dp ) :: d(3), scaled(3)
1532	>	integer i
1533	>
1534	>	d(1) = q_j(1) - q_i(1)
1535	>	d(2) = q_j(2) - q_i(2)
1536	>	d(3) = q_j(3) - q_i(3)
1537	>
1538	>	! Wrap back into periodic box if necessary
1539	>	if ( SIM_uses_PBC ) then
1540	>
1541	>	if( .not.boxIsOrthorhombic ) then
1542	>	! calc the scaled coordinates.
1543	>	! scaled = matmul(HmatInv, d)
1544	>
1545	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1546	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1547	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1548	>
1549	>	! wrap the scaled coordinates
1550	>
1551	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1552	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1553	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1554	>
1555	>	! calc the wrapped real coordinates from the wrapped scaled
1556	>	! coordinates
1557	>	! d = matmul(Hmat,scaled)
1558	>	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1559	>	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1560	>	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1561	>
1562	>	else
1563	>	! calc the scaled coordinates.
1564	>
1565	>	scaled(1) = d(1) * HmatInv(1,1)
1566	>	scaled(2) = d(2) * HmatInv(2,2)
1567	>	scaled(3) = d(3) * HmatInv(3,3)
1568	>
1569	>	! wrap the scaled coordinates
1570	>
1571	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1572	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1573	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1574	>
1575	>	! calc the wrapped real coordinates from the wrapped scaled
1576	>	! coordinates
1577	>
1578	>	d(1) = scaled(1)*Hmat(1,1)
1579	>	d(2) = scaled(2)*Hmat(2,2)
1580	>	d(3) = scaled(3)*Hmat(3,3)
1581	>
1582	>	endif
1583	>
1584	>	endif
1585	>
1586	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1587	>
1588	>	end subroutine get_interatomic_vector
1589	>
1590	>	subroutine zero_work_arrays()
1591	>
1592		#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1593
1594	<	q_group_Row = 0.0_dp
1595	<	q_group_Col = 0.0_dp
1596	<
1597	<	eFrame_Row = 0.0_dp
1598	<	eFrame_Col = 0.0_dp
1599	<
1600	<	A_Row = 0.0_dp
1601	<	A_Col = 0.0_dp
1602	<
1603	<	f_Row = 0.0_dp
1604	<	f_Col = 0.0_dp
1605	<	f_Temp = 0.0_dp
1606	<
1607	<	t_Row = 0.0_dp
1608	<	t_Col = 0.0_dp
1609	<	t_Temp = 0.0_dp
1610	<
1611	<	pot_Row = 0.0_dp
1612	<	pot_Col = 0.0_dp
1613	<	pot_Temp = 0.0_dp
1614	<
1615	<	rf_Row = 0.0_dp
1616	<	rf_Col = 0.0_dp
1617	<	rf_Temp = 0.0_dp
1128	<
1594	>	q_Row = 0.0_dp
1595	>	q_Col = 0.0_dp
1596	>
1597	>	q_group_Row = 0.0_dp
1598	>	q_group_Col = 0.0_dp
1599	>
1600	>	eFrame_Row = 0.0_dp
1601	>	eFrame_Col = 0.0_dp
1602	>
1603	>	A_Row = 0.0_dp
1604	>	A_Col = 0.0_dp
1605	>
1606	>	f_Row = 0.0_dp
1607	>	f_Col = 0.0_dp
1608	>	f_Temp = 0.0_dp
1609	>
1610	>	t_Row = 0.0_dp
1611	>	t_Col = 0.0_dp
1612	>	t_Temp = 0.0_dp
1613	>
1614	>	pot_Row = 0.0_dp
1615	>	pot_Col = 0.0_dp
1616	>	pot_Temp = 0.0_dp
1617	>
1618		#endif
1619	<
1620	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1621	<	call clean_EAM()
1622	<	endif
1623	<
1624	<	rf = 0.0_dp
1625	<	tau_Temp = 0.0_dp
1626	<	virial_Temp = 0.0_dp
1627	<	end subroutine zero_work_arrays
1628	<
1629	<	function skipThisPair(atom1, atom2) result(skip_it)
1630	<	integer, intent(in) :: atom1
1631	<	integer, intent(in), optional :: atom2
1632	<	logical :: skip_it
1633	<	integer :: unique_id_1, unique_id_2
1634	<	integer :: me_i,me_j
1635	<	integer :: i
1636	<
1637	<	skip_it = .false.
1638	<
1639	<	!! there are a number of reasons to skip a pair or a particle
1640	<	!! mostly we do this to exclude atoms who are involved in short
1641	<	!! range interactions (bonds, bends, torsions), but we also need
1642	<	!! to exclude some overcounted interactions that result from
1643	<	!! the parallel decomposition
1155	<
1619	>
1620	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1621	>	call clean_EAM()
1622	>	endif
1623	>
1624	>	tau_Temp = 0.0_dp
1625	>	virial_Temp = 0.0_dp
1626	>	end subroutine zero_work_arrays
1627	>
1628	>	function skipThisPair(atom1, atom2) result(skip_it)
1629	>	integer, intent(in) :: atom1
1630	>	integer, intent(in), optional :: atom2
1631	>	logical :: skip_it
1632	>	integer :: unique_id_1, unique_id_2
1633	>	integer :: me_i,me_j
1634	>	integer :: i
1635	>
1636	>	skip_it = .false.
1637	>
1638	>	!! there are a number of reasons to skip a pair or a particle
1639	>	!! mostly we do this to exclude atoms who are involved in short
1640	>	!! range interactions (bonds, bends, torsions), but we also need
1641	>	!! to exclude some overcounted interactions that result from
1642	>	!! the parallel decomposition
1643	>
1644		#ifdef IS_MPI
1645	<	!! in MPI, we have to look up the unique IDs for each atom
1646	<	unique_id_1 = AtomRowToGlobal(atom1)
1645	>	!! in MPI, we have to look up the unique IDs for each atom
1646	>	unique_id_1 = AtomRowToGlobal(atom1)
1647		#else
1648	<	!! in the normal loop, the atom numbers are unique
1649	<	unique_id_1 = atom1
1648	>	!! in the normal loop, the atom numbers are unique
1649	>	unique_id_1 = atom1
1650		#endif
1651	<
1652	<	!! We were called with only one atom, so just check the global exclude
1653	<	!! list for this atom
1654	<	if (.not. present(atom2)) then
1655	<	do i = 1, nExcludes_global
1656	<	if (excludesGlobal(i) == unique_id_1) then
1657	<	skip_it = .true.
1658	<	return
1659	<	end if
1660	<	end do
1661	<	return
1662	<	end if
1663	<
1651	>
1652	>	!! We were called with only one atom, so just check the global exclude
1653	>	!! list for this atom
1654	>	if (.not. present(atom2)) then
1655	>	do i = 1, nExcludes_global
1656	>	if (excludesGlobal(i) == unique_id_1) then
1657	>	skip_it = .true.
1658	>	return
1659	>	end if
1660	>	end do
1661	>	return
1662	>	end if
1663	>
1664		#ifdef IS_MPI
1665	<	unique_id_2 = AtomColToGlobal(atom2)
1665	>	unique_id_2 = AtomColToGlobal(atom2)
1666		#else
1667	<	unique_id_2 = atom2
1667	>	unique_id_2 = atom2
1668		#endif
1669	<
1669	>
1670		#ifdef IS_MPI
1671	<	!! this situation should only arise in MPI simulations
1672	<	if (unique_id_1 == unique_id_2) then
1673	<	skip_it = .true.
1674	<	return
1675	<	end if
1676	<
1677	<	!! this prevents us from doing the pair on multiple processors
1678	<	if (unique_id_1 < unique_id_2) then
1679	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1680	<	skip_it = .true.
1681	<	return
1682	<	endif
1683	<	else
1684	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1685	<	skip_it = .true.
1686	<	return
1687	<	endif
1688	<	endif
1671	>	!! this situation should only arise in MPI simulations
1672	>	if (unique_id_1 == unique_id_2) then
1673	>	skip_it = .true.
1674	>	return
1675	>	end if
1676	>
1677	>	!! this prevents us from doing the pair on multiple processors
1678	>	if (unique_id_1 < unique_id_2) then
1679	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1680	>	skip_it = .true.
1681	>	return
1682	>	endif
1683	>	else
1684	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1685	>	skip_it = .true.
1686	>	return
1687	>	endif
1688	>	endif
1689		#endif
1690	<
1691	<	!! the rest of these situations can happen in all simulations:
1692	<	do i = 1, nExcludes_global
1693	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1694	<	(excludesGlobal(i) == unique_id_2)) then
1695	<	skip_it = .true.
1696	<	return
1697	<	endif
1698	<	enddo
1699	<
1700	<	do i = 1, nSkipsForAtom(atom1)
1701	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1702	<	skip_it = .true.
1703	<	return
1704	<	endif
1705	<	end do
1706	<
1707	<	return
1708	<	end function skipThisPair
1709	<
1710	<	function FF_UsesDirectionalAtoms() result(doesit)
1711	<	logical :: doesit
1712	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1713	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1714	<	end function FF_UsesDirectionalAtoms
1715	<
1716	<	function FF_RequiresPrepairCalc() result(doesit)
1717	<	logical :: doesit
1718	<	doesit = FF_uses_EAM
1719	<	end function FF_RequiresPrepairCalc
1720	<
1233	<	function FF_RequiresPostpairCalc() result(doesit)
1234	<	logical :: doesit
1235	<	doesit = FF_uses_RF
1236	<	end function FF_RequiresPostpairCalc
1237	<
1690	>
1691	>	!! the rest of these situations can happen in all simulations:
1692	>	do i = 1, nExcludes_global
1693	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1694	>	(excludesGlobal(i) == unique_id_2)) then
1695	>	skip_it = .true.
1696	>	return
1697	>	endif
1698	>	enddo
1699	>
1700	>	do i = 1, nSkipsForAtom(atom1)
1701	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1702	>	skip_it = .true.
1703	>	return
1704	>	endif
1705	>	end do
1706	>
1707	>	return
1708	>	end function skipThisPair
1709	>
1710	>	function FF_UsesDirectionalAtoms() result(doesit)
1711	>	logical :: doesit
1712	>	doesit = FF_uses_DirectionalAtoms
1713	>	end function FF_UsesDirectionalAtoms
1714	>
1715	>	function FF_RequiresPrepairCalc() result(doesit)
1716	>	logical :: doesit
1717	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1718	>	.or. FF_uses_MEAM
1719	>	end function FF_RequiresPrepairCalc
1720	>
1721		#ifdef PROFILE
1722	<	function getforcetime() result(totalforcetime)
1723	<	real(kind=dp) :: totalforcetime
1724	<	totalforcetime = forcetime
1725	<	end function getforcetime
1722	>	function getforcetime() result(totalforcetime)
1723	>	real(kind=dp) :: totalforcetime
1724	>	totalforcetime = forcetime
1725	>	end function getforcetime
1726		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1727
1728	<	subroutine add_stress_tensor(dpair, fpair)
1248	<
1249	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1250	<
1251	<	! because the d vector is the rj - ri vector, and
1252	<	! because fx, fy, fz are the force on atom i, we need a
1253	<	! negative sign here:
1254	<
1255	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1256	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1257	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1258	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1259	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1260	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1261	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1262	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1263	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1264	<
1265	<	virial_Temp = virial_Temp + &
1266	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1267	<
1268	<	end subroutine add_stress_tensor
1269	<
1270	<	end module doForces
1728	>	!! This cleans componets of force arrays belonging only to fortran
1729
1730	<	!! Interfaces for C programs to module....
1730	>	subroutine add_stress_tensor(dpair, fpair)
1731
1732	<	subroutine initFortranFF(use_RF_c, thisStat)
1275	<	use doForces, ONLY: init_FF
1276	<	logical, intent(in) :: use_RF_c
1732	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1733
1734	<	integer, intent(out) :: thisStat
1735	<	call init_FF(use_RF_c, thisStat)
1734	>	! because the d vector is the rj - ri vector, and
1735	>	! because fx, fy, fz are the force on atom i, we need a
1736	>	! negative sign here:
1737
1738	<	end subroutine initFortranFF
1738	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1739	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1740	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1741	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1742	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1743	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1744	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1745	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1746	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1747
1748	<	subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, &
1749	<	do_pot_c, do_stress_c, error)
1285	<
1286	<	use definitions, ONLY: dp
1287	<	use simulation
1288	<	use doForces, ONLY: do_force_loop
1289	<	!! Position array provided by C, dimensioned by getNlocal
1290	<	real ( kind = dp ), dimension(3, nLocal) :: q
1291	<	!! molecular center-of-mass position array
1292	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1293	<	!! Rotation Matrix for each long range particle in simulation.
1294	<	real( kind = dp), dimension(9, nLocal) :: A
1295	<	!! Unit vectors for dipoles (lab frame)
1296	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1297	<	!! Force array provided by C, dimensioned by getNlocal
1298	<	real ( kind = dp ), dimension(3,nLocal) :: f
1299	<	!! Torsion array provided by C, dimensioned by getNlocal
1300	<	real( kind = dp ), dimension(3,nLocal) :: t
1748	>	virial_Temp = virial_Temp + &
1749	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1750
1751	<	!! Stress Tensor
1752	<	real( kind = dp), dimension(9) :: tau
1753	<	real ( kind = dp ) :: pot
1305	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1306	<	integer :: error
1307	<
1308	<	call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
1309	<	do_pot_c, do_stress_c, error)
1310	<
1311	<	end subroutine doForceloop
1751	>	end subroutine add_stress_tensor
1752	>
1753	>	end module doForces

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