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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 3131 by chrisfen, Wed May 2 00:18:08 2007 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
48	>	!! @version $Id: doForces.F90,v 1.88 2007-05-02 00:18:08 chrisfen Exp $, $Date: 2007-05-02 00:18:08 $, $Name: not supported by cvs2svn $, $Revision: 1.88 $
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
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 72 | 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
80	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
83	–	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
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
95		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
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_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_Shapes
105	<	logical, save :: SIM_uses_FLARB
110	<	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
109	<	logical, save :: SIM_uses_molecular_cutoffs
109	>	logical, save :: SIM_uses_AtomicVirial
110
111	<	real(kind=dp), save :: rlist, rlistsq
111	>	integer, save :: electrostaticSummationMethod
112	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShiftPot
117	+	logical, save :: defaultDoShiftFrc
118	+
119		public :: init_FF
120	+	public :: setCutoffs
121	+	public :: cWasLame
122	+	public :: setElectrostaticMethod
123	+	public :: setBoxDipole
124	+	public :: getBoxDipole
125	+	public :: setCutoffPolicy
126	+	public :: setSkinThickness
127		public :: do_force_loop
120	–	public :: setRlistDF
128
129		#ifdef PROFILE
130		public :: getforcetime
#	Line 125 | Line 132 | module doForces
132		real :: forceTimeInitial, forceTimeFinal
133		integer :: nLoops
134		#endif
135	+
136	+	!! Variables for cutoff mapping and interaction mapping
137	+	! Bit hash to determine pair-pair interactions.
138	+	integer, dimension(:,:), allocatable :: InteractionHash
139	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
140	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
141	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
142
143	<	type :: Properties
144	<	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
143	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
144	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
145
146	<	type(Properties), dimension(:),allocatable :: PropertyMap
146	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
147	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
148	>	type ::gtypeCutoffs
149	>	real(kind=dp) :: rcut
150	>	real(kind=dp) :: rcutsq
151	>	real(kind=dp) :: rlistsq
152	>	end type gtypeCutoffs
153	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
154
155	+	real(kind=dp), dimension(3) :: boxDipole
156	+
157		contains
158
159	<	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)
159	>	subroutine createInteractionHash()
160		integer :: nAtypes
160	–	integer :: status
161		integer :: i
162	<	logical :: thisProperty
163	<	real (kind=DP) :: thisDPproperty
162	>	integer :: j
163	>	integer :: iHash
164	>	!! Test Types
165	>	logical :: i_is_LJ
166	>	logical :: i_is_Elect
167	>	logical :: i_is_Sticky
168	>	logical :: i_is_StickyP
169	>	logical :: i_is_GB
170	>	logical :: i_is_EAM
171	>	logical :: i_is_Shape
172	>	logical :: i_is_SC
173	>	logical :: i_is_MEAM
174	>	logical :: j_is_LJ
175	>	logical :: j_is_Elect
176	>	logical :: j_is_Sticky
177	>	logical :: j_is_StickyP
178	>	logical :: j_is_GB
179	>	logical :: j_is_EAM
180	>	logical :: j_is_Shape
181	>	logical :: j_is_SC
182	>	logical :: j_is_MEAM
183	>	real(kind=dp) :: myRcut
184
185	<	status = 0
186	<
185	>	if (.not. associated(atypes)) then
186	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
187	>	return
188	>	endif
189	>
190		nAtypes = getSize(atypes)
191	<
191	>
192		if (nAtypes == 0) then
193	<	status = -1
193	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
194		return
195		end if
196	<
197	<	if (.not. allocated(PropertyMap)) then
198	<	allocate(PropertyMap(nAtypes))
196	>
197	>	if (.not. allocated(InteractionHash)) then
198	>	allocate(InteractionHash(nAtypes,nAtypes))
199	>	else
200	>	deallocate(InteractionHash)
201	>	allocate(InteractionHash(nAtypes,nAtypes))
202		endif
203
204	+	if (.not. allocated(atypeMaxCutoff)) then
205	+	allocate(atypeMaxCutoff(nAtypes))
206	+	else
207	+	deallocate(atypeMaxCutoff)
208	+	allocate(atypeMaxCutoff(nAtypes))
209	+	endif
210	+
211		do i = 1, nAtypes
212	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
213	<	PropertyMap(i)%is_Directional = thisProperty
212	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
213	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
214	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
215	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
216	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
217	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
218	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
219	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
220	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
221
222	<	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
222	>	do j = i, nAtypes
223
224	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
225	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
224	>	iHash = 0
225	>	myRcut = 0.0_dp
226
227	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
228	<	PropertyMap(i)%is_Quadrupole = thisProperty
227	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
228	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
229	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
230	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
231	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
232	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
233	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
234	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
235	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
236
237	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
238	<	PropertyMap(i)%is_Sticky = thisProperty
237	>	if (i_is_LJ .and. j_is_LJ) then
238	>	iHash = ior(iHash, LJ_PAIR)
239	>	endif
240	>
241	>	if (i_is_Elect .and. j_is_Elect) then
242	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
243	>	endif
244	>
245	>	if (i_is_Sticky .and. j_is_Sticky) then
246	>	iHash = ior(iHash, STICKY_PAIR)
247	>	endif
248
249	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
250	<	PropertyMap(i)%is_GayBerne = thisProperty
249	>	if (i_is_StickyP .and. j_is_StickyP) then
250	>	iHash = ior(iHash, STICKYPOWER_PAIR)
251	>	endif
252
253	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
254	<	PropertyMap(i)%is_EAM = thisProperty
253	>	if (i_is_EAM .and. j_is_EAM) then
254	>	iHash = ior(iHash, EAM_PAIR)
255	>	endif
256
257	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
258	<	PropertyMap(i)%is_Shape = thisProperty
257	>	if (i_is_SC .and. j_is_SC) then
258	>	iHash = ior(iHash, SC_PAIR)
259	>	endif
260
261	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
262	<	PropertyMap(i)%is_FLARB = thisProperty
263	<	end do
261	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
262	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
263	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
264
265	<	havePropertyMap = .true.
265	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
266	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
267	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
268
215	–	end subroutine createPropertyMap
269
270	<	subroutine setSimVariables()
271	<	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()
225	<	SIM_uses_EAM = SimUsesEAM()
226	<	SIM_uses_Shapes = SimUsesShapes()
227	<	SIM_uses_FLARB = SimUsesFLARB()
228	<	SIM_uses_RF = SimUsesRF()
229	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
230	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
231	<	SIM_uses_PBC = SimUsesPBC()
270	>	InteractionHash(i,j) = iHash
271	>	InteractionHash(j,i) = iHash
272
273	<	haveSIMvariables = .true.
273	>	end do
274
275	<	return
236	<	end subroutine setSimVariables
275	>	end do
276
277	<	subroutine doReadyCheck(error)
278	<	integer, intent(out) :: error
277	>	haveInteractionHash = .true.
278	>	end subroutine createInteractionHash
279
280	<	integer :: myStatus
280	>	subroutine createGtypeCutoffMap()
281
282	<	error = 0
283	<
284	<	if (.not. havePropertyMap) then
285	<
286	<	myStatus = 0
287	<
288	<	call createPropertyMap(myStatus)
289	<
290	<	if (myStatus .ne. 0) then
291	<	write(default_error, *) 'createPropertyMap failed in doForces!'
292	<	error = -1
293	<	return
282	>	logical :: i_is_LJ
283	>	logical :: i_is_Elect
284	>	logical :: i_is_Sticky
285	>	logical :: i_is_StickyP
286	>	logical :: i_is_GB
287	>	logical :: i_is_EAM
288	>	logical :: i_is_Shape
289	>	logical :: i_is_SC
290	>	logical :: GtypeFound
291	>
292	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
293	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
294	>	integer :: nGroupsInRow
295	>	integer :: nGroupsInCol
296	>	integer :: nGroupTypesRow,nGroupTypesCol
297	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
298	>	real(kind=dp) :: biggestAtypeCutoff
299	>
300	>	if (.not. haveInteractionHash) then
301	>	call createInteractionHash()
302	>	endif
303	>	#ifdef IS_MPI
304	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
305	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
306	>	#endif
307	>	nAtypes = getSize(atypes)
308	>	! Set all of the initial cutoffs to zero.
309	>	atypeMaxCutoff = 0.0_dp
310	>	do i = 1, nAtypes
311	>	if (SimHasAtype(i)) then
312	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
313	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
314	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
315	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
316	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
317	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
318	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
319	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
320	>
321	>	if (haveDefaultCutoffs) then
322	>	atypeMaxCutoff(i) = defaultRcut
323	>	else
324	>	if (i_is_LJ) then
325	>	thisRcut = getSigma(i) * 2.5_dp
326	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
327	>	endif
328	>	if (i_is_Elect) then
329	>	thisRcut = defaultRcut
330	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
331	>	endif
332	>	if (i_is_Sticky) then
333	>	thisRcut = getStickyCut(i)
334	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	>	endif
336	>	if (i_is_StickyP) then
337	>	thisRcut = getStickyPowerCut(i)
338	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
339	>	endif
340	>	if (i_is_GB) then
341	>	thisRcut = getGayBerneCut(i)
342	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
343	>	endif
344	>	if (i_is_EAM) then
345	>	thisRcut = getEAMCut(i)
346	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347	>	endif
348	>	if (i_is_Shape) then
349	>	thisRcut = getShapeCut(i)
350	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	>	endif
352	>	if (i_is_SC) then
353	>	thisRcut = getSCCut(i)
354	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
355	>	endif
356	>	endif
357	>
358	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
359	>	biggestAtypeCutoff = atypeMaxCutoff(i)
360	>	endif
361	>
362		endif
363	+	enddo
364	+
365	+	istart = 1
366	+	jstart = 1
367	+	#ifdef IS_MPI
368	+	iend = nGroupsInRow
369	+	jend = nGroupsInCol
370	+	#else
371	+	iend = nGroups
372	+	jend = nGroups
373	+	#endif
374	+
375	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
376	+	if(.not.allocated(groupToGtypeRow)) then
377	+	!  allocate(groupToGtype(iend))
378	+	allocate(groupToGtypeRow(iend))
379	+	else
380	+	deallocate(groupToGtypeRow)
381	+	allocate(groupToGtypeRow(iend))
382	+	endif
383	+	if(.not.allocated(groupMaxCutoffRow)) then
384	+	allocate(groupMaxCutoffRow(iend))
385	+	else
386	+	deallocate(groupMaxCutoffRow)
387	+	allocate(groupMaxCutoffRow(iend))
388	+	end if
389	+
390	+	if(.not.allocated(gtypeMaxCutoffRow)) then
391	+	allocate(gtypeMaxCutoffRow(iend))
392	+	else
393	+	deallocate(gtypeMaxCutoffRow)
394	+	allocate(gtypeMaxCutoffRow(iend))
395	+	endif
396	+
397	+
398	+	#ifdef IS_MPI
399	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
400	+	if(.not.associated(groupToGtypeCol)) then
401	+	allocate(groupToGtypeCol(jend))
402	+	else
403	+	deallocate(groupToGtypeCol)
404	+	allocate(groupToGtypeCol(jend))
405	+	end if
406	+
407	+	if(.not.associated(groupMaxCutoffCol)) then
408	+	allocate(groupMaxCutoffCol(jend))
409	+	else
410	+	deallocate(groupMaxCutoffCol)
411	+	allocate(groupMaxCutoffCol(jend))
412	+	end if
413	+	if(.not.associated(gtypeMaxCutoffCol)) then
414	+	allocate(gtypeMaxCutoffCol(jend))
415	+	else
416	+	deallocate(gtypeMaxCutoffCol)
417	+	allocate(gtypeMaxCutoffCol(jend))
418	+	end if
419	+
420	+	groupMaxCutoffCol = 0.0_dp
421	+	gtypeMaxCutoffCol = 0.0_dp
422	+
423	+	#endif
424	+	groupMaxCutoffRow = 0.0_dp
425	+	gtypeMaxCutoffRow = 0.0_dp
426	+
427	+
428	+	!! first we do a single loop over the cutoff groups to find the
429	+	!! largest cutoff for any atypes present in this group.  We also
430	+	!! create gtypes at this point.
431	+
432	+	tol = 1.0e-6_dp
433	+	nGroupTypesRow = 0
434	+	nGroupTypesCol = 0
435	+	do i = istart, iend
436	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
437	+	groupMaxCutoffRow(i) = 0.0_dp
438	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
439	+	atom1 = groupListRow(ia)
440	+	#ifdef IS_MPI
441	+	me_i = atid_row(atom1)
442	+	#else
443	+	me_i = atid(atom1)
444	+	#endif
445	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
446	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
447	+	endif
448	+	enddo
449	+	if (nGroupTypesRow.eq.0) then
450	+	nGroupTypesRow = nGroupTypesRow + 1
451	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
452	+	groupToGtypeRow(i) = nGroupTypesRow
453	+	else
454	+	GtypeFound = .false.
455	+	do g = 1, nGroupTypesRow
456	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
457	+	groupToGtypeRow(i) = g
458	+	GtypeFound = .true.
459	+	endif
460	+	enddo
461	+	if (.not.GtypeFound) then
462	+	nGroupTypesRow = nGroupTypesRow + 1
463	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
464	+	groupToGtypeRow(i) = nGroupTypesRow
465	+	endif
466	+	endif
467	+	enddo
468	+
469	+	#ifdef IS_MPI
470	+	do j = jstart, jend
471	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
472	+	groupMaxCutoffCol(j) = 0.0_dp
473	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
474	+	atom1 = groupListCol(ja)
475	+
476	+	me_j = atid_col(atom1)
477	+
478	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
479	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
480	+	endif
481	+	enddo
482	+
483	+	if (nGroupTypesCol.eq.0) then
484	+	nGroupTypesCol = nGroupTypesCol + 1
485	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
486	+	groupToGtypeCol(j) = nGroupTypesCol
487	+	else
488	+	GtypeFound = .false.
489	+	do g = 1, nGroupTypesCol
490	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
491	+	groupToGtypeCol(j) = g
492	+	GtypeFound = .true.
493	+	endif
494	+	enddo
495	+	if (.not.GtypeFound) then
496	+	nGroupTypesCol = nGroupTypesCol + 1
497	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
498	+	groupToGtypeCol(j) = nGroupTypesCol
499	+	endif
500	+	endif
501	+	enddo
502	+
503	+	#else
504	+	! Set pointers to information we just found
505	+	nGroupTypesCol = nGroupTypesRow
506	+	groupToGtypeCol => groupToGtypeRow
507	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
508	+	groupMaxCutoffCol => groupMaxCutoffRow
509	+	#endif
510	+
511	+	!! allocate the gtypeCutoffMap here.
512	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
513	+	!! then we do a double loop over all the group TYPES to find the cutoff
514	+	!! map between groups of two types
515	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
516	+
517	+	do i = 1, nGroupTypesRow
518	+	do j = 1, nGroupTypesCol
519	+
520	+	select case(cutoffPolicy)
521	+	case(TRADITIONAL_CUTOFF_POLICY)
522	+	thisRcut = tradRcut
523	+	case(MIX_CUTOFF_POLICY)
524	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
525	+	case(MAX_CUTOFF_POLICY)
526	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
527	+	case default
528	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
529	+	return
530	+	end select
531	+	gtypeCutoffMap(i,j)%rcut = thisRcut
532	+
533	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
534	+
535	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
536	+
537	+	if (.not.haveSkinThickness) then
538	+	skinThickness = 1.0_dp
539	+	endif
540	+
541	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
542	+
543	+	! sanity check
544	+
545	+	if (haveDefaultCutoffs) then
546	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
547	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
548	+	endif
549	+	endif
550	+	enddo
551	+	enddo
552	+
553	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
554	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
555	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
556	+	#ifdef IS_MPI
557	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
558	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
559	+	#endif
560	+	groupMaxCutoffCol => null()
561	+	gtypeMaxCutoffCol => null()
562	+
563	+	haveGtypeCutoffMap = .true.
564	+	end subroutine createGtypeCutoffMap
565	+
566	+	subroutine setCutoffs(defRcut, defRsw, defSP, defSF)
567	+
568	+	real(kind=dp),intent(in) :: defRcut, defRsw
569	+	logical, intent(in) :: defSP, defSF
570	+	character(len = statusMsgSize) :: errMsg
571	+	integer :: localError
572	+
573	+	defaultRcut = defRcut
574	+	defaultRsw = defRsw
575	+
576	+	defaultDoShiftPot = defSP
577	+	defaultDoShiftFrc = defSF
578	+
579	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
580	+	if (defaultDoShiftFrc) then
581	+	write(errMsg, *) &
582	+	'cutoffRadius and switchingRadius are set to the', newline &
583	+	// tab, 'same value.  OOPSE will use shifted force', newline &
584	+	// tab, 'potentials instead of switching functions.'
585	+
586	+	call handleInfo("setCutoffs", errMsg)
587	+	else
588	+	write(errMsg, *) &
589	+	'cutoffRadius and switchingRadius are set to the', newline &
590	+	// tab, 'same value.  OOPSE will use shifted', newline &
591	+	// tab, 'potentials instead of switching functions.'
592	+
593	+	call handleInfo("setCutoffs", errMsg)
594	+
595	+	defaultDoShiftPot = .true.
596	+	endif
597	+
598	+	endif
599	+
600	+	localError = 0
601	+	call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, &
602	+	defaultDoShiftFrc )
603	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
604	+	call setCutoffEAM( defaultRcut )
605	+	call setCutoffSC( defaultRcut )
606	+	call set_switch(defaultRsw, defaultRcut)
607	+	call setHmatDangerousRcutValue(defaultRcut)
608	+
609	+	haveDefaultCutoffs = .true.
610	+	haveGtypeCutoffMap = .false.
611	+
612	+	end subroutine setCutoffs
613	+
614	+	subroutine cWasLame()
615	+
616	+	VisitCutoffsAfterComputing = .true.
617	+	return
618	+
619	+	end subroutine cWasLame
620	+
621	+	subroutine setCutoffPolicy(cutPolicy)
622	+
623	+	integer, intent(in) :: cutPolicy
624	+
625	+	cutoffPolicy = cutPolicy
626	+	haveCutoffPolicy = .true.
627	+	haveGtypeCutoffMap = .false.
628	+
629	+	end subroutine setCutoffPolicy
630	+
631	+	subroutine setBoxDipole()
632	+
633	+	do_box_dipole = .true.
634	+
635	+	end subroutine setBoxDipole
636	+
637	+	subroutine getBoxDipole( box_dipole )
638	+
639	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
640	+
641	+	box_dipole = boxDipole
642	+
643	+	end subroutine getBoxDipole
644	+
645	+	subroutine setElectrostaticMethod( thisESM )
646	+
647	+	integer, intent(in) :: thisESM
648	+
649	+	electrostaticSummationMethod = thisESM
650	+	haveElectrostaticSummationMethod = .true.
651	+
652	+	end subroutine setElectrostaticMethod
653	+
654	+	subroutine setSkinThickness( thisSkin )
655	+
656	+	real(kind=dp), intent(in) :: thisSkin
657	+
658	+	skinThickness = thisSkin
659	+	haveSkinThickness = .true.
660	+	haveGtypeCutoffMap = .false.
661	+
662	+	end subroutine setSkinThickness
663	+
664	+	subroutine setSimVariables()
665	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
666	+	SIM_uses_EAM = SimUsesEAM()
667	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
668	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
669	+	SIM_uses_PBC = SimUsesPBC()
670	+	SIM_uses_SC = SimUsesSC()
671	+	SIM_uses_AtomicVirial = SimUsesAtomicVirial()
672	+
673	+	haveSIMvariables = .true.
674	+
675	+	return
676	+	end subroutine setSimVariables
677	+
678	+	subroutine doReadyCheck(error)
679	+	integer, intent(out) :: error
680	+	integer :: myStatus
681	+
682	+	error = 0
683	+
684	+	if (.not. haveInteractionHash) then
685	+	call createInteractionHash()
686		endif
687
688	<	if (.not. haveSIMvariables) then
689	<	call setSimVariables()
688	>	if (.not. haveGtypeCutoffMap) then
689	>	call createGtypeCutoffMap()
690		endif
691
692	<	if (.not. haveRlist) then
693	<	write(default_error, *) 'rList has not been set in doForces!'
694	<	error = -1
695	<	return
692	>	if (VisitCutoffsAfterComputing) then
693	>	call set_switch(largestRcut, largestRcut)
694	>	call setHmatDangerousRcutValue(largestRcut)
695	>	call setCutoffEAM(largestRcut)
696	>	call setCutoffSC(largestRcut)
697	>	VisitCutoffsAfterComputing = .false.
698		endif
699
700	+	if (.not. haveSIMvariables) then
701	+	call setSimVariables()
702	+	endif
703	+
704		if (.not. haveNeighborList) then
705		write(default_error, *) 'neighbor list has not been initialized in doForces!'
706		error = -1
707		return
708		end if
709	<
709	>
710		if (.not. haveSaneForceField) then
711		write(default_error, *) 'Force Field is not sane in doForces!'
712		error = -1
713		return
714		end if
715	<
715	>
716		#ifdef IS_MPI
717		if (.not. isMPISimSet()) then
718		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 286 | Line 722 | contains
722		#endif
723		return
724		end subroutine doReadyCheck
289	–
725
291	–	subroutine init_FF(use_RF_c, thisStat)
726
727	<	logical, intent(in) :: use_RF_c
727	>	subroutine init_FF(thisStat)
728
729		integer, intent(out) :: thisStat
730		integer :: my_status, nMatches
731		integer, pointer :: MatchList(:) => null()
298	–	real(kind=dp) :: rcut, rrf, rt, dielect
732
733		!! assume things are copacetic, unless they aren't
734		thisStat = 0
735
303	–	!! Fortran's version of a cast:
304	–	FF_uses_RF = use_RF_c
305	–
736		!! init_FF is called *after* all of the atom types have been
737		!! defined in atype_module using the new_atype subroutine.
738		!!
739		!! this will scan through the known atypes and figure out what
740		!! interactions are used by the force field.
741	<
741	>
742		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
743		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
744		FF_uses_GayBerne = .false.
745		FF_uses_EAM = .false.
746	<	FF_uses_Shapes = .false.
747	<	FF_uses_FLARB = .false.
322	<
746	>	FF_uses_SC = .false.
747	>
748		call getMatchingElementList(atypes, "is_Directional", .true., &
749		nMatches, MatchList)
750		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
751
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	–
752		call getMatchingElementList(atypes, "is_Dipole", .true., &
753		nMatches, MatchList)
754	<	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
754	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
755
360	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	–	MatchList)
362	–	if (nMatches .gt. 0) then
363	–	FF_uses_Sticky = .true.
364	–	FF_uses_DirectionalAtoms = .true.
365	–	endif
366	–
756		call getMatchingElementList(atypes, "is_GayBerne", .true., &
757		nMatches, MatchList)
758	<	if (nMatches .gt. 0) then
759	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
758	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
759	>
760		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
761		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
762
763	<	call getMatchingElementList(atypes, "is_FLARB", .true., &
764	<	nMatches, MatchList)
386	<	if (nMatches .gt. 0) FF_uses_FLARB = .true.
763	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
764	>	if (nMatches .gt. 0) FF_uses_SC = .true.
765
766	<	!! Assume sanity (for the sake of argument)
766	>
767		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
768
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	–
769		if (FF_uses_EAM) then
770	<	call init_EAM_FF(my_status)
770	>	call init_EAM_FF(my_status)
771		if (my_status /= 0) then
772		write(default_error, *) "init_EAM_FF returned a bad status"
773		thisStat = -1
#	Line 424 | Line 776 | contains
776		end if
777		endif
778
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	–
779		if (.not. haveNeighborList) then
780		!! Create neighbor lists
781		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 785 | contains
785		return
786		endif
787		haveNeighborList = .true.
788	<	endif
789	<
788	>	endif
789	>
790		end subroutine init_FF
451	–
791
792	+
793		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
794		!------------------------------------------------------------->
795		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 469 | Line 809 | contains
809
810		!! Stress Tensor
811		real( kind = dp), dimension(9) :: tau
812	<	real ( kind = dp ) :: pot
812	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
813		logical ( kind = 2) :: do_pot_c, do_stress_c
814		logical :: do_pot
815		logical :: do_stress
816		logical :: in_switching_region
817		#ifdef IS_MPI
818	<	real( kind = DP ) :: pot_local
818	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
819		integer :: nAtomsInRow
820		integer :: nAtomsInCol
821		integer :: nprocs
#	Line 488 | Line 828 | contains
828		integer :: istart, iend
829		integer :: ia, jb, atom1, atom2
830		integer :: nlist
831	<	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
831	>	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij
832		real( kind = DP ) :: sw, dswdr, swderiv, mf
833	<	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
834	<	real(kind=dp) :: rfpot, mu_i, virial
833	>	real( kind = DP ) :: rVal
834	>	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag
835	>	real(kind=dp) :: rfpot, mu_i
836	>	real(kind=dp):: rCut
837		integer :: me_i, me_j, n_in_i, n_in_j
838		logical :: is_dp_i
839		integer :: neighborListSize
#	Line 499 | Line 841 | contains
841		integer :: localError
842		integer :: propPack_i, propPack_j
843		integer :: loopStart, loopEnd, loop
844	+	integer :: iHash
845	+	integer :: i1
846
847	<	real(kind=dp) :: listSkin = 1.0
848	<
847	>	!! the variables for the box dipole moment
848	>	#ifdef IS_MPI
849	>	integer :: pChgCount_local
850	>	integer :: nChgCount_local
851	>	real(kind=dp) :: pChg_local
852	>	real(kind=dp) :: nChg_local
853	>	real(kind=dp), dimension(3) :: pChgPos_local
854	>	real(kind=dp), dimension(3) :: nChgPos_local
855	>	real(kind=dp), dimension(3) :: dipVec_local
856	>	#endif
857	>	integer :: pChgCount
858	>	integer :: nChgCount
859	>	real(kind=dp) :: pChg
860	>	real(kind=dp) :: nChg
861	>	real(kind=dp) :: chg_value
862	>	real(kind=dp), dimension(3) :: pChgPos
863	>	real(kind=dp), dimension(3) :: nChgPos
864	>	real(kind=dp), dimension(3) :: dipVec
865	>	real(kind=dp), dimension(3) :: chgVec
866	>
867	>	!! initialize box dipole variables
868	>	if (do_box_dipole) then
869	>	#ifdef IS_MPI
870	>	pChg_local = 0.0_dp
871	>	nChg_local = 0.0_dp
872	>	pChgCount_local = 0
873	>	nChgCount_local = 0
874	>	do i=1, 3
875	>	pChgPos_local = 0.0_dp
876	>	nChgPos_local = 0.0_dp
877	>	dipVec_local = 0.0_dp
878	>	enddo
879	>	#endif
880	>	pChg = 0.0_dp
881	>	nChg = 0.0_dp
882	>	pChgCount = 0
883	>	nChgCount = 0
884	>	chg_value = 0.0_dp
885	>
886	>	do i=1, 3
887	>	pChgPos(i) = 0.0_dp
888	>	nChgPos(i) = 0.0_dp
889	>	dipVec(i) = 0.0_dp
890	>	chgVec(i) = 0.0_dp
891	>	boxDipole(i) = 0.0_dp
892	>	enddo
893	>	endif
894	>
895		!! initialize local variables
896	<
896	>
897		#ifdef IS_MPI
898		pot_local = 0.0_dp
899		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 903 | contains
903		#else
904		natoms = nlocal
905		#endif
906	<
906	>
907		call doReadyCheck(localError)
908		if ( localError .ne. 0 ) then
909		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 911 | contains
911		return
912		end if
913		call zero_work_arrays()
914	<
914	>
915		do_pot = do_pot_c
916		do_stress = do_stress_c
917	<
917	>
918		! Gather all information needed by all force loops:
919	<
919	>
920		#ifdef IS_MPI
921	<
921	>
922		call gather(q, q_Row, plan_atom_row_3d)
923		call gather(q, q_Col, plan_atom_col_3d)
924
925		call gather(q_group, q_group_Row, plan_group_row_3d)
926		call gather(q_group, q_group_Col, plan_group_col_3d)
927	<
927	>
928		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
929		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
930		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
931	<
931	>
932		call gather(A, A_Row, plan_atom_row_rotation)
933		call gather(A, A_Col, plan_atom_col_rotation)
934		endif
935	<
935	>
936		#endif
937	<
937	>
938		!! Begin force loop timing:
939		#ifdef PROFILE
940		call cpu_time(forceTimeInitial)
941		nloops = nloops + 1
942		#endif
943	<
943	>
944		loopEnd = PAIR_LOOP
945		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
946		loopStart = PREPAIR_LOOP
#	Line 564 | Line 954 | contains
954		! (but only on the first time through):
955		if (loop .eq. loopStart) then
956		#ifdef IS_MPI
957	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
958	<	update_nlist)
957	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
958	>	update_nlist)
959		#else
960	<	call checkNeighborList(nGroups, q_group, listSkin, &
961	<	update_nlist)
960	>	call checkNeighborList(nGroups, q_group, skinThickness, &
961	>	update_nlist)
962		#endif
963		endif
964	<
964	>
965		if (update_nlist) then
966		!! save current configuration and construct neighbor list
967		#ifdef IS_MPI
#	Line 582 | Line 972 | contains
972		neighborListSize = size(list)
973		nlist = 0
974		endif
975	<
975	>
976		istart = 1
977		#ifdef IS_MPI
978		iend = nGroupsInRow
#	Line 592 | Line 982 | contains
982		outer: do i = istart, iend
983
984		if (update_nlist) point(i) = nlist + 1
985	<
985	>
986		n_in_i = groupStartRow(i+1) - groupStartRow(i)
987	<
987	>
988		if (update_nlist) then
989		#ifdef IS_MPI
990		jstart = 1
#	Line 609 | Line 999 | contains
999		! make sure group i has neighbors
1000		if (jstart .gt. jend) cycle outer
1001		endif
1002	<
1002	>
1003		do jnab = jstart, jend
1004		if (update_nlist) then
1005		j = jnab
#	Line 618 | Line 1008 | contains
1008		endif
1009
1010		#ifdef IS_MPI
1011	+	me_j = atid_col(j)
1012		call get_interatomic_vector(q_group_Row(:,i), &
1013		q_group_Col(:,j), d_grp, rgrpsq)
1014		#else
1015	+	me_j = atid(j)
1016		call get_interatomic_vector(q_group(:,i), &
1017		q_group(:,j), d_grp, rgrpsq)
1018	<	#endif
1018	>	#endif
1019
1020	<	if (rgrpsq < rlistsq) then
1020	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1021		if (update_nlist) then
1022		nlist = nlist + 1
1023	<
1023	>
1024		if (nlist > neighborListSize) then
1025		#ifdef IS_MPI
1026		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 1034 | contains
1034		end if
1035		neighborListSize = size(list)
1036		endif
1037	<
1037	>
1038		list(nlist) = j
1039		endif
1040	<
1041	<	if (loop .eq. PAIR_LOOP) then
1042	<	vij = 0.0d0
1043	<	fij(1:3) = 0.0d0
1044	<	endif
1045	<
1046	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1047	<	in_switching_region)
1048	<
1049	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
658	<
659	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1040	>
1041	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1042	>
1043	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1044	>	if (loop .eq. PAIR_LOOP) then
1045	>	vij = 0.0_dp
1046	>	fij(1) = 0.0_dp
1047	>	fij(2) = 0.0_dp
1048	>	fij(3) = 0.0_dp
1049	>	endif
1050
1051	<	atom1 = groupListRow(ia)
1051	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1052
1053	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1053	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1054	>
1055	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1056
1057	<	atom2 = groupListCol(jb)
1057	>	atom1 = groupListRow(ia)
1058
1059	<	if (skipThisPair(atom1, atom2)) cycle inner
1060	<
1061	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1062	<	d_atm(1:3) = d_grp(1:3)
1063	<	ratmsq = rgrpsq
1064	<	else
1059	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1060	>
1061	>	atom2 = groupListCol(jb)
1062	>
1063	>	if (skipThisPair(atom1, atom2))  cycle inner
1064	>
1065	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1066	>	d_atm(1) = d_grp(1)
1067	>	d_atm(2) = d_grp(2)
1068	>	d_atm(3) = d_grp(3)
1069	>	ratmsq = rgrpsq
1070	>	else
1071		#ifdef IS_MPI
1072	<	call get_interatomic_vector(q_Row(:,atom1), &
1073	<	q_Col(:,atom2), d_atm, ratmsq)
1072	>	call get_interatomic_vector(q_Row(:,atom1), &
1073	>	q_Col(:,atom2), d_atm, ratmsq)
1074		#else
1075	<	call get_interatomic_vector(q(:,atom1), &
1076	<	q(:,atom2), d_atm, ratmsq)
1075	>	call get_interatomic_vector(q(:,atom1), &
1076	>	q(:,atom2), d_atm, ratmsq)
1077		#endif
1078	<	endif
1079	<
1080	<	if (loop .eq. PREPAIR_LOOP) then
1078	>	endif
1079	>
1080	>	if (loop .eq. PREPAIR_LOOP) then
1081		#ifdef IS_MPI
1082	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083	<	rgrpsq, d_grp, do_pot, do_stress, &
1084	<	eFrame, A, f, t, pot_local)
1082	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1084	>	eFrame, A, f, t, pot_local)
1085		#else
1086	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087	<	rgrpsq, d_grp, do_pot, do_stress, &
1088	<	eFrame, A, f, t, pot)
1086	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1088	>	eFrame, A, f, t, pot)
1089		#endif
1090	<	else
1090	>	else
1091		#ifdef IS_MPI
1092	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093	<	do_pot, &
1094	<	eFrame, A, f, t, pot_local, vpair, fpair)
1092	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1094	>	fpair, d_grp, rgrp, rCut)
1095		#else
1096	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097	<	do_pot,  &
1098	<	eFrame, A, f, t, pot, vpair, fpair)
1096	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1098	>	d_grp, rgrp, rCut)
1099		#endif
1100	+	vij = vij + vpair
1101	+	fij(1) = fij(1) + fpair(1)
1102	+	fij(2) = fij(2) + fpair(2)
1103	+	fij(3) = fij(3) + fpair(3)
1104	+	if (do_stress) then
1105	+	call add_stress_tensor(d_atm, fpair, tau)
1106	+	endif
1107	+	endif
1108	+	enddo inner
1109	+	enddo
1110
1111	<	vij = vij + vpair
1112	<	fij(1:3) = fij(1:3) + fpair(1:3)
1113	<	endif
1114	<	enddo inner
1115	<	enddo
1116	<
1117	<	if (loop .eq. PAIR_LOOP) then
1118	<	if (in_switching_region) then
1119	<	swderiv = vij*dswdr/rgrp
1120	<	fij(1) = fij(1) + swderiv*d_grp(1)
1121	<	fij(2) = fij(2) + swderiv*d_grp(2)
1122	<	fij(3) = fij(3) + swderiv*d_grp(3)
1123	<
1124	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1125	<	atom1=groupListRow(ia)
1126	<	mf = mfactRow(atom1)
1111	>	if (loop .eq. PAIR_LOOP) then
1112	>	if (in_switching_region) then
1113	>	swderiv = vij*dswdr/rgrp
1114	>	fg = swderiv*d_grp
1115	>
1116	>	fij(1) = fij(1) + fg(1)
1117	>	fij(2) = fij(2) + fg(2)
1118	>	fij(3) = fij(3) + fg(3)
1119	>
1120	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1121	>	call add_stress_tensor(d_atm, fg, tau)
1122	>	endif
1123	>
1124	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1125	>	atom1=groupListRow(ia)
1126	>	mf = mfactRow(atom1)
1127	>	! fg is the force on atom ia due to cutoff group's
1128	>	! presence in switching region
1129	>	fg = swderiv*d_grp*mf
1130		#ifdef IS_MPI
1131	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1132	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1133	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1131	>	f_Row(1,atom1) = f_Row(1,atom1) + fg(1)
1132	>	f_Row(2,atom1) = f_Row(2,atom1) + fg(2)
1133	>	f_Row(3,atom1) = f_Row(3,atom1) + fg(3)
1134		#else
1135	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1136	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1137	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1135	>	f(1,atom1) = f(1,atom1) + fg(1)
1136	>	f(2,atom1) = f(2,atom1) + fg(2)
1137	>	f(3,atom1) = f(3,atom1) + fg(3)
1138		#endif
1139	<	enddo
1140	<
1141	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1142	<	atom2=groupListCol(jb)
732	<	mf = mfactCol(atom2)
1139	>	if (n_in_i .gt. 1) then
1140	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1141	>	! find the distance between the atom and the center of
1142	>	! the cutoff group:
1143		#ifdef IS_MPI
1144	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1145	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
736	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1144	>	call get_interatomic_vector(q_Row(:,atom1), &
1145	>	q_group_Row(:,i), dag, rag)
1146		#else
1147	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1148	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
740	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1147	>	call get_interatomic_vector(q(:,atom1), &
1148	>	q_group(:,i), dag, rag)
1149		#endif
1150	<	enddo
1150	>	call add_stress_tensor(dag,fg,tau)
1151	>	endif
1152	>	endif
1153	>	enddo
1154	>
1155	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1156	>	atom2=groupListCol(jb)
1157	>	mf = mfactCol(atom2)
1158	>	! fg is the force on atom jb due to cutoff group's
1159	>	! presence in switching region
1160	>	fg = -swderiv*d_grp*mf
1161	>	#ifdef IS_MPI
1162	>	f_Col(1,atom2) = f_Col(1,atom2) + fg(1)
1163	>	f_Col(2,atom2) = f_Col(2,atom2) + fg(2)
1164	>	f_Col(3,atom2) = f_Col(3,atom2) + fg(3)
1165	>	#else
1166	>	f(1,atom2) = f(1,atom2) + fg(1)
1167	>	f(2,atom2) = f(2,atom2) + fg(2)
1168	>	f(3,atom2) = f(3,atom2) + fg(3)
1169	>	#endif
1170	>	if (n_in_j .gt. 1) then
1171	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1172	>	! find the distance between the atom and the center of
1173	>	! the cutoff group:
1174	>	#ifdef IS_MPI
1175	>	call get_interatomic_vector(q_Col(:,atom2), &
1176	>	q_group_Col(:,j), dag, rag)
1177	>	#else
1178	>	call get_interatomic_vector(q(:,atom2), &
1179	>	q_group(:,j), dag, rag)
1180	>	#endif
1181	>	call add_stress_tensor(dag,fg,tau)
1182	>	endif
1183	>	endif
1184	>	enddo
1185	>	endif
1186		endif
744	–
745	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1187		endif
1188	<	end if
1188	>	endif
1189		enddo
1190	+
1191		enddo outer
1192	<
1192	>
1193		if (update_nlist) then
1194		#ifdef IS_MPI
1195		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 1203 | contains
1203		update_nlist = .false.
1204		endif
1205		endif
1206	<
1206	>
1207		if (loop .eq. PREPAIR_LOOP) then
1208		call do_preforce(nlocal, pot)
1209		endif
1210	<
1210	>
1211		enddo
1212	<
1212	>
1213		!! Do timing
1214		#ifdef PROFILE
1215		call cpu_time(forceTimeFinal)
1216		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1217		#endif
1218	<
1218	>
1219		#ifdef IS_MPI
1220		!!distribute forces
1221	<
1221	>
1222		f_temp = 0.0_dp
1223		call scatter(f_Row,f_temp,plan_atom_row_3d)
1224		do i = 1,nlocal
1225		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1226		end do
1227	<
1227	>
1228		f_temp = 0.0_dp
1229		call scatter(f_Col,f_temp,plan_atom_col_3d)
1230		do i = 1,nlocal
1231		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1232		end do
1233	<
1233	>
1234		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1235		t_temp = 0.0_dp
1236		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 1239 | contains
1239		end do
1240		t_temp = 0.0_dp
1241		call scatter(t_Col,t_temp,plan_atom_col_3d)
1242	<
1242	>
1243		do i = 1,nlocal
1244		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1245		end do
1246		endif
1247	<
1247	>
1248		if (do_pot) then
1249		! scatter/gather pot_row into the members of my column
1250	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1251	<
1250	>	do i = 1,LR_POT_TYPES
1251	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1252	>	end do
1253		! scatter/gather pot_local into all other procs
1254		! add resultant to get total pot
1255		do i = 1, nlocal
1256	<	pot_local = pot_local + pot_Temp(i)
1256	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1257	>	+ pot_Temp(1:LR_POT_TYPES,i)
1258		enddo
1259	<
1259	>
1260		pot_Temp = 0.0_DP
1261	<
1262	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1261	>	do i = 1,LR_POT_TYPES
1262	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1263	>	end do
1264		do i = 1, nlocal
1265	<	pot_local = pot_local + pot_Temp(i)
1265	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1266	>	+ pot_Temp(1:LR_POT_TYPES,i)
1267		enddo
1268	<
1268	>
1269		endif
1270		#endif
1271	<
1272	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1273	<
828	<	if (FF_uses_RF .and. SIM_uses_RF) then
1271	>
1272	>	if (SIM_requires_postpair_calc) then
1273	>	do i = 1, nlocal
1274
1275	+	! we loop only over the local atoms, so we don't need row and column
1276	+	! lookups for the types
1277	+
1278	+	me_i = atid(i)
1279	+
1280	+	! is the atom electrostatic?  See if it would have an
1281	+	! electrostatic interaction with itself
1282	+	iHash = InteractionHash(me_i,me_i)
1283	+
1284	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1285		#ifdef IS_MPI
1286	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1287	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1288	<	do i = 1,nlocal
1289	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1290	<	end do
1286	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1287	>	t, do_pot)
1288	>	#else
1289	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1290	>	t, do_pot)
1291		#endif
1292	+	endif
1293	+
1294
1295	<	do i = 1, nLocal
1295	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1296
1297	<	rfpot = 0.0_DP
1297	>	! loop over the excludes to accumulate RF stuff we've
1298	>	! left out of the normal pair loop
1299	>
1300	>	do i1 = 1, nSkipsForAtom(i)
1301	>	j = skipsForAtom(i, i1)
1302	>
1303	>	! prevent overcounting of the skips
1304	>	if (i.lt.j) then
1305	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1306	>	rVal = sqrt(ratmsq)
1307	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1308		#ifdef IS_MPI
1309	<	me_i = atid_row(i)
1309	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1310	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1311		#else
1312	<	me_i = atid(i)
1312	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1313	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1314		#endif
1315	<
1316	<	if (PropertyMap(me_i)%is_Dipole) then
1317	<
1318	<	mu_i = getDipoleMoment(me_i)
1319	<
851	<	!! The reaction field needs to include a self contribution
852	<	!! to the field:
853	<	call accumulate_self_rf(i, mu_i, eFrame)
854	<	!! Get the reaction field contribution to the
855	<	!! potential and torques:
856	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1315	>	endif
1316	>	enddo
1317	>	endif
1318	>
1319	>	if (do_box_dipole) then
1320		#ifdef IS_MPI
1321	<	pot_local = pot_local + rfpot
1321	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1322	>	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1323	>	pChgCount_local, nChgCount_local)
1324		#else
1325	<	pot = pot + rfpot
1326	<
1325	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1326	>	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1327		#endif
1328	<	endif
1329	<	enddo
865	<	endif
1328	>	endif
1329	>	enddo
1330		endif
1331	<
868	<
1331	>
1332		#ifdef IS_MPI
870	–
1333		if (do_pot) then
1334	<	pot = pot + pot_local
1335	<	!! we assume the c code will do the allreduce to get the total potential
1336	<	!! we could do it right here if we needed to...
1334	>	#ifdef SINGLE_PRECISION
1335	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1336	>	mpi_comm_world,mpi_err)
1337	>	#else
1338	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1339	>	mpi_sum, mpi_comm_world,mpi_err)
1340	>	#endif
1341		endif
1342	<
1343	<	if (do_stress) then
1344	<	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1345	<	mpi_comm_world,mpi_err)
1346	<	call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1347	<	mpi_comm_world,mpi_err)
1348	<	endif
1349	<
1342	>
1343	>	if (do_box_dipole) then
1344	>
1345	>	#ifdef SINGLE_PRECISION
1346	>	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1347	>	mpi_comm_world, mpi_err)
1348	>	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1349	>	mpi_comm_world, mpi_err)
1350	>	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1351	>	mpi_comm_world, mpi_err)
1352	>	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1353	>	mpi_comm_world, mpi_err)
1354	>	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1355	>	mpi_comm_world, mpi_err)
1356	>	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1357	>	mpi_comm_world, mpi_err)
1358	>	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1359	>	mpi_comm_world, mpi_err)
1360		#else
1361	<
1362	<	if (do_stress) then
1363	<	tau = tau_Temp
1364	<	virial = virial_Temp
1361	>	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1362	>	mpi_comm_world, mpi_err)
1363	>	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1364	>	mpi_comm_world, mpi_err)
1365	>	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1366	>	mpi_sum, mpi_comm_world, mpi_err)
1367	>	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1368	>	mpi_sum, mpi_comm_world, mpi_err)
1369	>	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1370	>	mpi_sum, mpi_comm_world, mpi_err)
1371	>	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1372	>	mpi_sum, mpi_comm_world, mpi_err)
1373	>	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1374	>	mpi_sum, mpi_comm_world, mpi_err)
1375	>	#endif
1376	>
1377		endif
1378
1379		#endif
1380	+
1381	+	if (do_box_dipole) then
1382	+	! first load the accumulated dipole moment (if dipoles were present)
1383	+	boxDipole(1) = dipVec(1)
1384	+	boxDipole(2) = dipVec(2)
1385	+	boxDipole(3) = dipVec(3)
1386	+
1387	+	! now include the dipole moment due to charges
1388	+	! use the lesser of the positive and negative charge totals
1389	+	if (nChg .le. pChg) then
1390	+	chg_value = nChg
1391	+	else
1392	+	chg_value = pChg
1393	+	endif
1394
1395	+	! find the average positions
1396	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1397	+	pChgPos = pChgPos / pChgCount
1398	+	nChgPos = nChgPos / nChgCount
1399	+	endif
1400	+
1401	+	! dipole is from the negative to the positive (physics notation)
1402	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1403	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1404	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1405	+
1406	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1407	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1408	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1409	+
1410	+	endif
1411	+
1412		end subroutine do_force_loop
1413	<
1413	>
1414		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1415	<	eFrame, A, f, t, pot, vpair, fpair)
1415	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1416
1417	<	real( kind = dp ) :: pot, vpair, sw
1417	>	real( kind = dp ) :: vpair, sw
1418	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1419		real( kind = dp ), dimension(3) :: fpair
1420		real( kind = dp ), dimension(nLocal)   :: mfact
1421		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 906 | Line 1426 | contains
1426		logical, intent(inout) :: do_pot
1427		integer, intent(in) :: i, j
1428		real ( kind = dp ), intent(inout) :: rijsq
1429	<	real ( kind = dp )                :: r
1429	>	real ( kind = dp ), intent(inout) :: r_grp
1430		real ( kind = dp ), intent(inout) :: d(3)
1431	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1432	+	real ( kind = dp ), intent(inout) :: rCut
1433	+	real ( kind = dp ) :: r
1434	+	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1435		integer :: me_i, me_j
1436	+	integer :: k
1437
1438	+	integer :: iHash
1439	+
1440		r = sqrt(rijsq)
1441	<	vpair = 0.0d0
1442	<	fpair(1:3) = 0.0d0
1441	>
1442	>	vpair = 0.0_dp
1443	>	fpair(1:3) = 0.0_dp
1444
1445		#ifdef IS_MPI
1446		me_i = atid_row(i)
#	Line 922 | Line 1450 | contains
1450		me_j = atid(j)
1451		#endif
1452
1453	<	!    write(*,*) i, j, me_i, me_j
1453	>	iHash = InteractionHash(me_i, me_j)
1454
1455	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1456	<
1457	<	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	<
1455	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1456	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1457	>	pot(VDW_POT), f, do_pot)
1458		endif
1459
1460	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1461	<
1462	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
939	<	PropertyMap(me_j)%is_Electrostatic) then
940	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941	<	pot, eFrame, f, t, do_pot)
942	<	endif
943	<
944	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	<	if ( PropertyMap(me_i)%is_Dipole .and. &
946	<	PropertyMap(me_j)%is_Dipole) then
947	<	if (FF_uses_RF .and. SIM_uses_RF) then
948	<	call accumulate_rf(i, j, r, eFrame, sw)
949	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	<	endif
951	<	endif
952	<	endif
1460	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1461	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1462	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1463		endif
1464	<
1465	<
1466	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1467	<
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	<
1464	>
1465	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1466	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1467	>	pot(HB_POT), A, f, t, do_pot)
1468		endif
1469	<
1470	<
1471	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1472	<
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	<
1469	>
1470	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1471	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1472	>	pot(HB_POT), A, f, t, do_pot)
1473		endif
1474
1475	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1476	<
1477	<	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	<
1475	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1476	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1477	>	pot(VDW_POT), A, f, t, do_pot)
1478		endif
1479	<
1480	<
1481	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1482	<
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	<
1479	>
1480	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1481	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1482	>	pot(VDW_POT), A, f, t, do_pot)
1483		endif
1484
1485	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1486	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1487	+	pot(METALLIC_POT), f, do_pot)
1488	+	endif
1489	+
1490	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1491	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1492	+	pot(VDW_POT), A, f, t, do_pot)
1493	+	endif
1494	+
1495	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1496	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1497	+	pot(VDW_POT), A, f, t, do_pot)
1498	+	endif
1499	+
1500	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1501	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1502	+	pot(METALLIC_POT), f, do_pot)
1503	+	endif
1504	+
1505		end subroutine do_pair
1506
1507	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1507	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1508		do_pot, do_stress, eFrame, A, f, t, pot)
1509
1510	<	real( kind = dp ) :: pot, sw
1511	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1512	<	real (kind=dp), dimension(9,nLocal) :: A
1513	<	real (kind=dp), dimension(3,nLocal) :: f
1514	<	real (kind=dp), dimension(3,nLocal) :: t
1515	<
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	<
1510	>	real( kind = dp ) :: sw
1511	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1512	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1513	>	real (kind=dp), dimension(9,nLocal) :: A
1514	>	real (kind=dp), dimension(3,nLocal) :: f
1515	>	real (kind=dp), dimension(3,nLocal) :: t
1516
1517	<	r = sqrt(rijsq)
1518	<	if (SIM_uses_molecular_cutoffs) then
1519	<	rc = sqrt(rcijsq)
1520	<	else
1521	<	rc = r
1024	<	endif
1025	<
1517	>	logical, intent(inout) :: do_pot, do_stress
1518	>	integer, intent(in) :: i, j
1519	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1520	>	real ( kind = dp )                :: r, rc
1521	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1522
1523	+	integer :: me_i, me_j, iHash
1524	+
1525	+	r = sqrt(rijsq)
1526	+
1527		#ifdef IS_MPI
1528	<	me_i = atid_row(i)
1529	<	me_j = atid_col(j)
1528	>	me_i = atid_row(i)
1529	>	me_j = atid_col(j)
1530		#else
1531	<	me_i = atid(i)
1532	<	me_j = atid(j)
1531	>	me_i = atid(i)
1532	>	me_j = atid(j)
1533		#endif
1534	<
1535	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1536	<
1537	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1538	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1539	<
1540	<	endif
1541	<
1542	<	end subroutine do_prepair
1543	<
1544	<
1545	<	subroutine do_preforce(nlocal,pot)
1546	<	integer :: nlocal
1547	<	real( kind = dp ) :: pot
1548	<
1549	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1550	<	call calc_EAM_preforce_Frho(nlocal,pot)
1551	<	endif
1552	<
1553	<
1554	<	end subroutine do_preforce
1555	<
1556	<
1557	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1558	<
1559	<	real (kind = dp), dimension(3) :: q_i
1560	<	real (kind = dp), dimension(3) :: q_j
1561	<	real ( kind = dp ), intent(out) :: r_sq
1562	<	real( kind = dp ) :: d(3), scaled(3)
1563	<	integer i
1564	<
1565	<	d(1:3) = q_j(1:3) - q_i(1:3)
1566	<
1567	<	! Wrap back into periodic box if necessary
1568	<	if ( SIM_uses_PBC ) then
1569	<
1570	<	if( .not.boxIsOrthorhombic ) then
1571	<	! calc the scaled coordinates.
1572	<
1573	<	scaled = matmul(HmatInv, d)
1574	<
1575	<	! wrap the scaled coordinates
1576	<
1577	<	scaled = scaled  - anint(scaled)
1578	<
1579	<
1580	<	! calc the wrapped real coordinates from the wrapped scaled
1581	<	! coordinates
1582	<
1583	<	d = matmul(Hmat,scaled)
1584	<
1585	<	else
1586	<	! calc the scaled coordinates.
1587	<
1588	<	do i = 1, 3
1589	<	scaled(i) = d(i) * HmatInv(i,i)
1590	<
1591	<	! wrap the scaled coordinates
1592	<
1593	<	scaled(i) = scaled(i) - anint(scaled(i))
1594	<
1595	<	! calc the wrapped real coordinates from the wrapped scaled
1596	<	! coordinates
1597	<
1598	<	d(i) = scaled(i)*Hmat(i,i)
1599	<	enddo
1600	<	endif
1601	<
1602	<	endif
1603	<
1604	<	r_sq = dot_product(d,d)
1605	<
1606	<	end subroutine get_interatomic_vector
1607	<
1608	<	subroutine zero_work_arrays()
1609	<
1534	>
1535	>	iHash = InteractionHash(me_i, me_j)
1536	>
1537	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1538	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1539	>	endif
1540	>
1541	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1542	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1543	>	endif
1544	>
1545	>	end subroutine do_prepair
1546	>
1547	>
1548	>	subroutine do_preforce(nlocal,pot)
1549	>	integer :: nlocal
1550	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1551	>
1552	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1553	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1554	>	endif
1555	>	if (FF_uses_SC .and. SIM_uses_SC) then
1556	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1557	>	endif
1558	>	end subroutine do_preforce
1559	>
1560	>
1561	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1562	>
1563	>	real (kind = dp), dimension(3) :: q_i
1564	>	real (kind = dp), dimension(3) :: q_j
1565	>	real ( kind = dp ), intent(out) :: r_sq
1566	>	real( kind = dp ) :: d(3), scaled(3)
1567	>	integer i
1568	>
1569	>	d(1) = q_j(1) - q_i(1)
1570	>	d(2) = q_j(2) - q_i(2)
1571	>	d(3) = q_j(3) - q_i(3)
1572	>
1573	>	! Wrap back into periodic box if necessary
1574	>	if ( SIM_uses_PBC ) then
1575	>
1576	>	if( .not.boxIsOrthorhombic ) then
1577	>	! calc the scaled coordinates.
1578	>	! scaled = matmul(HmatInv, d)
1579	>
1580	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1581	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1582	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1583	>
1584	>	! wrap the scaled coordinates
1585	>
1586	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1587	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1588	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1589	>
1590	>	! calc the wrapped real coordinates from the wrapped scaled
1591	>	! coordinates
1592	>	! d = matmul(Hmat,scaled)
1593	>	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1594	>	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1595	>	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1596	>
1597	>	else
1598	>	! calc the scaled coordinates.
1599	>
1600	>	scaled(1) = d(1) * HmatInv(1,1)
1601	>	scaled(2) = d(2) * HmatInv(2,2)
1602	>	scaled(3) = d(3) * HmatInv(3,3)
1603	>
1604	>	! wrap the scaled coordinates
1605	>
1606	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1607	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1608	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1609	>
1610	>	! calc the wrapped real coordinates from the wrapped scaled
1611	>	! coordinates
1612	>
1613	>	d(1) = scaled(1)*Hmat(1,1)
1614	>	d(2) = scaled(2)*Hmat(2,2)
1615	>	d(3) = scaled(3)*Hmat(3,3)
1616	>
1617	>	endif
1618	>
1619	>	endif
1620	>
1621	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1622	>
1623	>	end subroutine get_interatomic_vector
1624	>
1625	>	subroutine zero_work_arrays()
1626	>
1627		#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1628
1629	<	q_group_Row = 0.0_dp
1630	<	q_group_Col = 0.0_dp
1631	<
1632	<	eFrame_Row = 0.0_dp
1633	<	eFrame_Col = 0.0_dp
1634	<
1635	<	A_Row = 0.0_dp
1636	<	A_Col = 0.0_dp
1637	<
1638	<	f_Row = 0.0_dp
1639	<	f_Col = 0.0_dp
1640	<	f_Temp = 0.0_dp
1641	<
1642	<	t_Row = 0.0_dp
1643	<	t_Col = 0.0_dp
1644	<	t_Temp = 0.0_dp
1645	<
1646	<	pot_Row = 0.0_dp
1647	<	pot_Col = 0.0_dp
1648	<	pot_Temp = 0.0_dp
1649	<
1650	<	rf_Row = 0.0_dp
1651	<	rf_Col = 0.0_dp
1652	<	rf_Temp = 0.0_dp
1139	<
1629	>	q_Row = 0.0_dp
1630	>	q_Col = 0.0_dp
1631	>
1632	>	q_group_Row = 0.0_dp
1633	>	q_group_Col = 0.0_dp
1634	>
1635	>	eFrame_Row = 0.0_dp
1636	>	eFrame_Col = 0.0_dp
1637	>
1638	>	A_Row = 0.0_dp
1639	>	A_Col = 0.0_dp
1640	>
1641	>	f_Row = 0.0_dp
1642	>	f_Col = 0.0_dp
1643	>	f_Temp = 0.0_dp
1644	>
1645	>	t_Row = 0.0_dp
1646	>	t_Col = 0.0_dp
1647	>	t_Temp = 0.0_dp
1648	>
1649	>	pot_Row = 0.0_dp
1650	>	pot_Col = 0.0_dp
1651	>	pot_Temp = 0.0_dp
1652	>
1653		#endif
1654	<
1655	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1656	<	call clean_EAM()
1657	<	endif
1658	<
1659	<	rf = 0.0_dp
1660	<	tau_Temp = 0.0_dp
1661	<	virial_Temp = 0.0_dp
1662	<	end subroutine zero_work_arrays
1663	<
1664	<	function skipThisPair(atom1, atom2) result(skip_it)
1665	<	integer, intent(in) :: atom1
1666	<	integer, intent(in), optional :: atom2
1667	<	logical :: skip_it
1668	<	integer :: unique_id_1, unique_id_2
1669	<	integer :: me_i,me_j
1670	<	integer :: i
1671	<
1672	<	skip_it = .false.
1673	<
1674	<	!! there are a number of reasons to skip a pair or a particle
1675	<	!! mostly we do this to exclude atoms who are involved in short
1676	<	!! range interactions (bonds, bends, torsions), but we also need
1164	<	!! to exclude some overcounted interactions that result from
1165	<	!! the parallel decomposition
1166	<
1654	>
1655	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1656	>	call clean_EAM()
1657	>	endif
1658	>
1659	>	end subroutine zero_work_arrays
1660	>
1661	>	function skipThisPair(atom1, atom2) result(skip_it)
1662	>	integer, intent(in) :: atom1
1663	>	integer, intent(in), optional :: atom2
1664	>	logical :: skip_it
1665	>	integer :: unique_id_1, unique_id_2
1666	>	integer :: me_i,me_j
1667	>	integer :: i
1668	>
1669	>	skip_it = .false.
1670	>
1671	>	!! there are a number of reasons to skip a pair or a particle
1672	>	!! mostly we do this to exclude atoms who are involved in short
1673	>	!! range interactions (bonds, bends, torsions), but we also need
1674	>	!! to exclude some overcounted interactions that result from
1675	>	!! the parallel decomposition
1676	>
1677		#ifdef IS_MPI
1678	<	!! in MPI, we have to look up the unique IDs for each atom
1679	<	unique_id_1 = AtomRowToGlobal(atom1)
1678	>	!! in MPI, we have to look up the unique IDs for each atom
1679	>	unique_id_1 = AtomRowToGlobal(atom1)
1680		#else
1681	<	!! in the normal loop, the atom numbers are unique
1682	<	unique_id_1 = atom1
1681	>	!! in the normal loop, the atom numbers are unique
1682	>	unique_id_1 = atom1
1683		#endif
1684	<
1685	<	!! We were called with only one atom, so just check the global exclude
1686	<	!! list for this atom
1687	<	if (.not. present(atom2)) then
1688	<	do i = 1, nExcludes_global
1689	<	if (excludesGlobal(i) == unique_id_1) then
1690	<	skip_it = .true.
1691	<	return
1692	<	end if
1693	<	end do
1694	<	return
1695	<	end if
1696	<
1684	>
1685	>	!! We were called with only one atom, so just check the global exclude
1686	>	!! list for this atom
1687	>	if (.not. present(atom2)) then
1688	>	do i = 1, nExcludes_global
1689	>	if (excludesGlobal(i) == unique_id_1) then
1690	>	skip_it = .true.
1691	>	return
1692	>	end if
1693	>	end do
1694	>	return
1695	>	end if
1696	>
1697		#ifdef IS_MPI
1698	<	unique_id_2 = AtomColToGlobal(atom2)
1698	>	unique_id_2 = AtomColToGlobal(atom2)
1699		#else
1700	<	unique_id_2 = atom2
1700	>	unique_id_2 = atom2
1701		#endif
1702	<
1702	>
1703		#ifdef IS_MPI
1704	<	!! this situation should only arise in MPI simulations
1705	<	if (unique_id_1 == unique_id_2) then
1706	<	skip_it = .true.
1707	<	return
1708	<	end if
1709	<
1710	<	!! this prevents us from doing the pair on multiple processors
1711	<	if (unique_id_1 < unique_id_2) then
1712	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1713	<	skip_it = .true.
1714	<	return
1715	<	endif
1716	<	else
1717	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1718	<	skip_it = .true.
1719	<	return
1720	<	endif
1721	<	endif
1704	>	!! this situation should only arise in MPI simulations
1705	>	if (unique_id_1 == unique_id_2) then
1706	>	skip_it = .true.
1707	>	return
1708	>	end if
1709	>
1710	>	!! this prevents us from doing the pair on multiple processors
1711	>	if (unique_id_1 < unique_id_2) then
1712	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1713	>	skip_it = .true.
1714	>	return
1715	>	endif
1716	>	else
1717	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1718	>	skip_it = .true.
1719	>	return
1720	>	endif
1721	>	endif
1722		#endif
1723	<
1724	<	!! the rest of these situations can happen in all simulations:
1725	<	do i = 1, nExcludes_global
1726	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1727	<	(excludesGlobal(i) == unique_id_2)) then
1728	<	skip_it = .true.
1729	<	return
1730	<	endif
1731	<	enddo
1732	<
1733	<	do i = 1, nSkipsForAtom(atom1)
1734	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1735	<	skip_it = .true.
1736	<	return
1737	<	endif
1738	<	end do
1739	<
1740	<	return
1741	<	end function skipThisPair
1742	<
1743	<	function FF_UsesDirectionalAtoms() result(doesit)
1744	<	logical :: doesit
1745	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1746	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1747	<	FF_uses_GayBerne .or. FF_uses_Shapes
1748	<	end function FF_UsesDirectionalAtoms
1749	<
1750	<	function FF_RequiresPrepairCalc() result(doesit)
1751	<	logical :: doesit
1752	<	doesit = FF_uses_EAM
1753	<	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	<
1723	>
1724	>	!! the rest of these situations can happen in all simulations:
1725	>	do i = 1, nExcludes_global
1726	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1727	>	(excludesGlobal(i) == unique_id_2)) then
1728	>	skip_it = .true.
1729	>	return
1730	>	endif
1731	>	enddo
1732	>
1733	>	do i = 1, nSkipsForAtom(atom1)
1734	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1735	>	skip_it = .true.
1736	>	return
1737	>	endif
1738	>	end do
1739	>
1740	>	return
1741	>	end function skipThisPair
1742	>
1743	>	function FF_UsesDirectionalAtoms() result(doesit)
1744	>	logical :: doesit
1745	>	doesit = FF_uses_DirectionalAtoms
1746	>	end function FF_UsesDirectionalAtoms
1747	>
1748	>	function FF_RequiresPrepairCalc() result(doesit)
1749	>	logical :: doesit
1750	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1751	>	.or. FF_uses_MEAM
1752	>	end function FF_RequiresPrepairCalc
1753	>
1754		#ifdef PROFILE
1755	<	function getforcetime() result(totalforcetime)
1756	<	real(kind=dp) :: totalforcetime
1757	<	totalforcetime = forcetime
1758	<	end function getforcetime
1755	>	function getforcetime() result(totalforcetime)
1756	>	real(kind=dp) :: totalforcetime
1757	>	totalforcetime = forcetime
1758	>	end function getforcetime
1759		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1760
1761	<	subroutine add_stress_tensor(dpair, fpair)
1762	<
1763	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1764	<
1765	<	! because the d vector is the rj - ri vector, and
1766	<	! because fx, fy, fz are the force on atom i, we need a
1767	<	! negative sign here:
1768	<
1769	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1770	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1771	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1772	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1773	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1774	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1775	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1776	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1777	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1778	<
1779	<	virial_Temp = virial_Temp + &
1780	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1781	<
1782	<	end subroutine add_stress_tensor
1783	<
1761	>	!! This cleans componets of force arrays belonging only to fortran
1762	>
1763	>	subroutine add_stress_tensor(dpair, fpair, tau)
1764	>
1765	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1766	>	real( kind = dp ), dimension(9), intent(inout) :: tau
1767	>
1768	>	! because the d vector is the rj - ri vector, and
1769	>	! because fx, fy, fz are the force on atom i, we need a
1770	>	! negative sign here:
1771	>
1772	>	tau(1) = tau(1) - dpair(1) * fpair(1)
1773	>	tau(2) = tau(2) - dpair(1) * fpair(2)
1774	>	tau(3) = tau(3) - dpair(1) * fpair(3)
1775	>	tau(4) = tau(4) - dpair(2) * fpair(1)
1776	>	tau(5) = tau(5) - dpair(2) * fpair(2)
1777	>	tau(6) = tau(6) - dpair(2) * fpair(3)
1778	>	tau(7) = tau(7) - dpair(3) * fpair(1)
1779	>	tau(8) = tau(8) - dpair(3) * fpair(2)
1780	>	tau(9) = tau(9) - dpair(3) * fpair(3)
1781	>
1782	>	end subroutine add_stress_tensor
1783	>
1784		end module doForces

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