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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2269 by chuckv, Tue Aug 9 19:40:56 2005 UTC vs.
Revision 2461 by gezelter, Mon Nov 21 22:59:02 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $
48	>	!! @version $Id: doForces.F90,v 1.69 2005-11-21 22:58:35 gezelter Exp $, $Date: 2005-11-21 22:58:35 $, $Name: not supported by cvs2svn $, $Revision: 1.69 $
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 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77		#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
81	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
86		logical, save :: haveSaneForceField = .false.
87	<	logical, save :: haveInteractionMap = .false.
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveSkinThickness = .false.
91	>	logical, save :: haveElectrostaticSummationMethod = .false.
92	>	logical, save :: haveCutoffPolicy = .false.
93	>	logical, save :: VisitCutoffsAfterComputing = .false.
94
95		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
96		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	<	logical, save :: FF_uses_Shapes
100	<	logical, save :: FF_uses_FLARB
101	<	logical, save :: FF_uses_RF
99	>	logical, save :: FF_uses_SC
100	>	logical, save :: FF_uses_MEAM
101	>
102
103		logical, save :: SIM_uses_DirectionalAtoms
102	–	logical, save :: SIM_uses_LennardJones
103	–	logical, save :: SIM_uses_Electrostatics
104	–	logical, save :: SIM_uses_Charges
105	–	logical, save :: SIM_uses_Dipoles
106	–	logical, save :: SIM_uses_Quadrupoles
107	–	logical, save :: SIM_uses_Sticky
108	–	logical, save :: SIM_uses_StickyPower
109	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
105	>	logical, save :: SIM_uses_SC
106	>	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
109		logical, save :: SIM_uses_PBC
117	–	logical, save :: SIM_uses_molecular_cutoffs
110
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 :: defaultDoShift
117	+
118		public :: init_FF
119	+	public :: setCutoffs
120	+	public :: cWasLame
121	+	public :: setElectrostaticMethod
122	+	public :: setCutoffPolicy
123	+	public :: setSkinThickness
124		public :: do_force_loop
122	–	!  public :: setRlistDF
123	–	!public :: addInteraction
124	–	!public :: setInteractionHash
125	–	!public :: getInteractionHash
126	–	public :: createInteractionMap
127	–	public :: createGroupCutoffs
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 133 | Line 130 | module doForces
130		integer :: nLoops
131		#endif
132
133	<	!! Variables for cutoff mapping and interaction mapping
134	<	! Bit hash to determine pair-pair interactions.
135	<	integer, dimension(:,:),allocatable :: InteractionHash
136	<	!! Cuttoffs in OOPSE are handled on a Group-Group pair basis.
137	<	! Largest cutoff for atypes for all potentials
138	<	real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff
142	<	! Largest cutoff for groups
143	<	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
144	<	! Group to Gtype transformation Map
145	<	integer,dimension(:), allocatable :: groupToGtype
146	<	! Group Type Max Cutoff
147	<	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
148	<	! GroupType definition
149	<	type ::gtype
150	<	real(kind=dp) :: rcut ! Group Cutoff
151	<	real(kind=dp) :: rcutsq ! Group Cutoff Squared
152	<	real(kind=dp) :: rlistsq ! List cutoff Squared
153	<	end type gtype
133	>	!! Variables for cutoff mapping and interaction mapping
134	>	! Bit hash to determine pair-pair interactions.
135	>	integer, dimension(:,:), allocatable :: InteractionHash
136	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
137	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
138	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
139
140	<	type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
141	<
140	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
141	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
142	>
143	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
144	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
145	>	type ::gtypeCutoffs
146	>	real(kind=dp) :: rcut
147	>	real(kind=dp) :: rcutsq
148	>	real(kind=dp) :: rlistsq
149	>	end type gtypeCutoffs
150	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151	>
152		contains
153
154	<
160	<	subroutine createInteractionMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
162	–	integer, intent(out) :: status
156		integer :: i
157		integer :: j
158	<	integer :: ihash
166	<	real(kind=dp) :: myRcut
158	>	integer :: iHash
159		!! Test Types
160		logical :: i_is_LJ
161		logical :: i_is_Elect
#	Line 172 | Line 164 | contains
164		logical :: i_is_GB
165		logical :: i_is_EAM
166		logical :: i_is_Shape
167	+	logical :: i_is_SC
168	+	logical :: i_is_MEAM
169		logical :: j_is_LJ
170		logical :: j_is_Elect
171		logical :: j_is_Sticky
#	Line 179 | Line 173 | contains
173		logical :: j_is_GB
174		logical :: j_is_EAM
175		logical :: j_is_Shape
176	<
177	<	status = 0
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179
180		if (.not. associated(atypes)) then
181	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
187	<	status = -1
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182		return
183		endif
184
185		nAtypes = getSize(atypes)
186
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191
192		if (.not. allocated(InteractionHash)) then
193		allocate(InteractionHash(nAtypes,nAtypes))
194	+	else
195	+	deallocate(InteractionHash)
196	+	allocate(InteractionHash(nAtypes,nAtypes))
197		endif
198	+
199	+	if (.not. allocated(atypeMaxCutoff)) then
200	+	allocate(atypeMaxCutoff(nAtypes))
201	+	else
202	+	deallocate(atypeMaxCutoff)
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	endif
205
206		do i = 1, nAtypes
207		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 207 | Line 211 | contains
211		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217		do j = i, nAtypes
218
#	Line 220 | Line 226 | contains
226		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232		if (i_is_LJ .and. j_is_LJ) then
233		iHash = ior(iHash, LJ_PAIR)
#	Line 241 | Line 249 | contains
249		iHash = ior(iHash, EAM_PAIR)
250		endif
251
252	+	if (i_is_SC .and. j_is_SC) then
253	+	iHash = ior(iHash, SC_PAIR)
254	+	endif
255	+
256		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 | Line 269 | contains
269
270		end do
271
272	<	haveInteractionMap = .true.
273	<	end subroutine createInteractionMap
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274
275	<	subroutine createGroupCutoffs(skinThickness,defaultrList,stat)
264	<	real(kind=dp), intent(in), optional :: defaultRList
265	<	real(kind-dp), intent(in), :: skinThickenss
266	<	! Query each potential and return the cutoff for that potential. We
267	<	! build the neighbor list based on the largest cutoff value for that
268	<	! atype. Each potential can decide whether to calculate the force for
269	<	! that atype based upon it's own cutoff.
270	<
275	>	subroutine createGtypeCutoffMap()
276
277	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
277	>	logical :: i_is_LJ
278	>	logical :: i_is_Elect
279	>	logical :: i_is_Sticky
280	>	logical :: i_is_StickyP
281	>	logical :: i_is_GB
282	>	logical :: i_is_EAM
283	>	logical :: i_is_Shape
284	>	logical :: GtypeFound
285
286	<	integer :: iMap
287	<	integer :: map_i,map_j
288	<	real(kind=dp) :: thisRCut = 0.0_dp
289	<	real(kind=dp) :: actualCutoff = 0.0_dp
290	<	integer, intent(out) :: stat
291	<	integer :: nAtypes
292	<	integer :: myStatus
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293
294	<	stat = 0
295	<	if (.not. haveInteractionMap) then
284	<
285	<	call createInteractionMap(myStatus)
286	<
287	<	if (myStatus .ne. 0) then
288	<	write(default_error, *) 'createInteractionMap failed in doForces!'
289	<	stat = -1
290	<	return
291	<	endif
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296		endif
297	<
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301		nAtypes = getSize(atypes)
302	<	!! If we pass a default rcut, set all atypes to that cutoff distance
303	<	if(present(defaultRList)) then
304	<	InteractionMap(:,:)%rCut = defaultRCut
305	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
306	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
307	<	haveRlist = .true.
308	<	return
309	<	end if
310	<
311	<	do map_i = 1,nAtypes
312	<	do map_j = map_i,nAtypes
306	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313
314	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
315	<	! thisRCut = getLJCutOff(map_i,map_j)
316	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
314	>
315	>	if (haveDefaultCutoffs) then
316	>	atypeMaxCutoff(i) = defaultRcut
317	>	else
318	>	if (i_is_LJ) then
319	>	thisRcut = getSigma(i) * 2.5_dp
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_Elect) then
323	>	thisRcut = defaultRcut
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Sticky) then
327	>	thisRcut = getStickyCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_StickyP) then
331	>	thisRcut = getStickyPowerCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_GB) then
335	>	thisRcut = getGayBerneCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_EAM) then
339	>	thisRcut = getEAMCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_Shape) then
343	>	thisRcut = getShapeCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346		endif
347	<
348	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
349	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
315	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
347	>
348	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
349	>	biggestAtypeCutoff = atypeMaxCutoff(i)
350		endif
317	–
318	–	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
319	–	! thisRCut = getStickyCutOff(map_i,map_j)
320	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
321	–	endif
322	–
323	–	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
324	–	! thisRCut = getStickyPowerCutOff(map_i,map_j)
325	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
326	–	endif
327	–
328	–	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
329	–	! thisRCut = getGayberneCutOff(map_i,map_j)
330	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
331	–	endif
332	–
333	–	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
334	–	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
335	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
336	–	endif
337	–
338	–	if ( iand(iMap, EAM_PAIR).ne.0 ) then
339	–	!              thisRCut = getEAMCutOff(map_i,map_j)
340	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
341	–	endif
342	–
343	–	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
344	–	!              thisRCut = getShapeCutOff(map_i,map_j)
345	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
346	–	endif
347	–
348	–	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
349	–	!              thisRCut = getShapeLJCutOff(map_i,map_j)
350	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
351	–	endif
352	–	InteractionMap(map_i, map_j)%rCut = actualCutoff
353	–	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
354	–	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
351
352	<	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
353	<	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
354	<	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
355	<	end do
356	<	end do
357	<	! now the groups
352	>	endif
353	>	enddo
354	>
355	>	istart = 1
356	>	jstart = 1
357	>	#ifdef IS_MPI
358	>	iend = nGroupsInRow
359	>	jend = nGroupsInCol
360	>	#else
361	>	iend = nGroups
362	>	jend = nGroups
363	>	#endif
364	>
365	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
366	>	if(.not.allocated(groupToGtypeRow)) then
367	>	!  allocate(groupToGtype(iend))
368	>	allocate(groupToGtypeRow(iend))
369	>	else
370	>	deallocate(groupToGtypeRow)
371	>	allocate(groupToGtypeRow(iend))
372	>	endif
373	>	if(.not.allocated(groupMaxCutoffRow)) then
374	>	allocate(groupMaxCutoffRow(iend))
375	>	else
376	>	deallocate(groupMaxCutoffRow)
377	>	allocate(groupMaxCutoffRow(iend))
378	>	end if
379
380	+	if(.not.allocated(gtypeMaxCutoffRow)) then
381	+	allocate(gtypeMaxCutoffRow(iend))
382	+	else
383	+	deallocate(gtypeMaxCutoffRow)
384	+	allocate(gtypeMaxCutoffRow(iend))
385	+	endif
386
387
388	<	haveRlist = .true.
389	<	end subroutine createGroupCutoffs
388	>	#ifdef IS_MPI
389	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
390	>	if(.not.associated(groupToGtypeCol)) then
391	>	allocate(groupToGtypeCol(jend))
392	>	else
393	>	deallocate(groupToGtypeCol)
394	>	allocate(groupToGtypeCol(jend))
395	>	end if
396
397	<	subroutine setSimVariables()
398	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
399	<	SIM_uses_LennardJones = SimUsesLennardJones()
400	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
401	<	SIM_uses_Charges = SimUsesCharges()
402	<	SIM_uses_Dipoles = SimUsesDipoles()
403	<	SIM_uses_Sticky = SimUsesSticky()
404	<	SIM_uses_StickyPower = SimUsesStickyPower()
405	<	SIM_uses_GayBerne = SimUsesGayBerne()
406	<	SIM_uses_EAM = SimUsesEAM()
407	<	SIM_uses_Shapes = SimUsesShapes()
408	<	SIM_uses_FLARB = SimUsesFLARB()
380	<	SIM_uses_RF = SimUsesRF()
381	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
382	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
383	<	SIM_uses_PBC = SimUsesPBC()
397	>	if(.not.associated(groupToGtypeCol)) then
398	>	allocate(groupToGtypeCol(jend))
399	>	else
400	>	deallocate(groupToGtypeCol)
401	>	allocate(groupToGtypeCol(jend))
402	>	end if
403	>	if(.not.associated(gtypeMaxCutoffCol)) then
404	>	allocate(gtypeMaxCutoffCol(jend))
405	>	else
406	>	deallocate(gtypeMaxCutoffCol)
407	>	allocate(gtypeMaxCutoffCol(jend))
408	>	end if
409
410	<	haveSIMvariables = .true.
410	>	groupMaxCutoffCol = 0.0_dp
411	>	gtypeMaxCutoffCol = 0.0_dp
412
413	<	return
414	<	end subroutine setSimVariables
413	>	#endif
414	>	groupMaxCutoffRow = 0.0_dp
415	>	gtypeMaxCutoffRow = 0.0_dp
416
417	+
418	+	!! first we do a single loop over the cutoff groups to find the
419	+	!! largest cutoff for any atypes present in this group.  We also
420	+	!! create gtypes at this point.
421	+
422	+	tol = 1.0d-6
423	+	nGroupTypesRow = 0
424	+
425	+	do i = istart, iend
426	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
427	+	groupMaxCutoffRow(i) = 0.0_dp
428	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
429	+	atom1 = groupListRow(ia)
430	+	#ifdef IS_MPI
431	+	me_i = atid_row(atom1)
432	+	#else
433	+	me_i = atid(atom1)
434	+	#endif
435	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
436	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
437	+	endif
438	+	enddo
439	+
440	+	if (nGroupTypesRow.eq.0) then
441	+	nGroupTypesRow = nGroupTypesRow + 1
442	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
443	+	groupToGtypeRow(i) = nGroupTypesRow
444	+	else
445	+	GtypeFound = .false.
446	+	do g = 1, nGroupTypesRow
447	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
448	+	groupToGtypeRow(i) = g
449	+	GtypeFound = .true.
450	+	endif
451	+	enddo
452	+	if (.not.GtypeFound) then
453	+	nGroupTypesRow = nGroupTypesRow + 1
454	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
455	+	groupToGtypeRow(i) = nGroupTypesRow
456	+	endif
457	+	endif
458	+	enddo
459	+
460	+	#ifdef IS_MPI
461	+	do j = jstart, jend
462	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
463	+	groupMaxCutoffCol(j) = 0.0_dp
464	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
465	+	atom1 = groupListCol(ja)
466	+
467	+	me_j = atid_col(atom1)
468	+
469	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
470	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
471	+	endif
472	+	enddo
473	+
474	+	if (nGroupTypesCol.eq.0) then
475	+	nGroupTypesCol = nGroupTypesCol + 1
476	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
477	+	groupToGtypeCol(j) = nGroupTypesCol
478	+	else
479	+	GtypeFound = .false.
480	+	do g = 1, nGroupTypesCol
481	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
482	+	groupToGtypeCol(j) = g
483	+	GtypeFound = .true.
484	+	endif
485	+	enddo
486	+	if (.not.GtypeFound) then
487	+	nGroupTypesCol = nGroupTypesCol + 1
488	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
489	+	groupToGtypeCol(j) = nGroupTypesCol
490	+	endif
491	+	endif
492	+	enddo
493	+
494	+	#else
495	+	! Set pointers to information we just found
496	+	nGroupTypesCol = nGroupTypesRow
497	+	groupToGtypeCol => groupToGtypeRow
498	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
499	+	groupMaxCutoffCol => groupMaxCutoffRow
500	+	#endif
501	+
502	+	!! allocate the gtypeCutoffMap here.
503	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504	+	!! then we do a double loop over all the group TYPES to find the cutoff
505	+	!! map between groups of two types
506	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507	+
508	+	do i = 1, nGroupTypesRow
509	+	do j = 1, nGroupTypesCol
510	+
511	+	select case(cutoffPolicy)
512	+	case(TRADITIONAL_CUTOFF_POLICY)
513	+	thisRcut = tradRcut
514	+	case(MIX_CUTOFF_POLICY)
515	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516	+	case(MAX_CUTOFF_POLICY)
517	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518	+	case default
519	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520	+	return
521	+	end select
522	+	gtypeCutoffMap(i,j)%rcut = thisRcut
523	+
524	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
525	+
526	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
527	+
528	+	if (.not.haveSkinThickness) then
529	+	skinThickness = 1.0_dp
530	+	endif
531	+
532	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
533	+
534	+	! sanity check
535	+
536	+	if (haveDefaultCutoffs) then
537	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
538	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
539	+	endif
540	+	endif
541	+	enddo
542	+	enddo
543	+
544	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
545	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
546	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
547	+	#ifdef IS_MPI
548	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
549	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
550	+	#endif
551	+	groupMaxCutoffCol => null()
552	+	gtypeMaxCutoffCol => null()
553	+
554	+	haveGtypeCutoffMap = .true.
555	+	end subroutine createGtypeCutoffMap
556	+
557	+	subroutine setCutoffs(defRcut, defRsw)
558	+
559	+	real(kind=dp),intent(in) :: defRcut, defRsw
560	+	character(len = statusMsgSize) :: errMsg
561	+	integer :: localError
562	+
563	+	defaultRcut = defRcut
564	+	defaultRsw = defRsw
565	+
566	+	defaultDoShift = .false.
567	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
568	+
569	+	write(errMsg, *) &
570	+	'cutoffRadius and switchingRadius are set to the same', newline &
571	+	// tab, 'value.  OOPSE will use shifted ', newline &
572	+	// tab, 'potentials instead of switching functions.'
573	+
574	+	call handleInfo("setCutoffs", errMsg)
575	+
576	+	defaultDoShift = .true.
577	+
578	+	endif
579	+
580	+	localError = 0
581	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
582	+	call setCutoffEAM( defaultRcut, localError)
583	+	if (localError /= 0) then
584	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
585	+	call handleError("setCutoffs", errMsg)
586	+	end if
587	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
588	+
589	+	haveDefaultCutoffs = .true.
590	+	end subroutine setCutoffs
591	+
592	+	subroutine cWasLame()
593	+
594	+	VisitCutoffsAfterComputing = .true.
595	+	return
596	+
597	+	end subroutine cWasLame
598	+
599	+	subroutine setCutoffPolicy(cutPolicy)
600	+
601	+	integer, intent(in) :: cutPolicy
602	+
603	+	cutoffPolicy = cutPolicy
604	+	haveCutoffPolicy = .true.
605	+
606	+	call createGtypeCutoffMap()
607	+
608	+	end subroutine setCutoffPolicy
609	+
610	+	subroutine setElectrostaticMethod( thisESM )
611	+
612	+	integer, intent(in) :: thisESM
613	+
614	+	electrostaticSummationMethod = thisESM
615	+	haveElectrostaticSummationMethod = .true.
616	+
617	+	end subroutine setElectrostaticMethod
618	+
619	+	subroutine setSkinThickness( thisSkin )
620	+
621	+	real(kind=dp), intent(in) :: thisSkin
622	+
623	+	skinThickness = thisSkin
624	+	haveSkinThickness = .true.
625	+
626	+	call createGtypeCutoffMap()
627	+
628	+	end subroutine setSkinThickness
629	+
630	+	subroutine setSimVariables()
631	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
632	+	SIM_uses_EAM = SimUsesEAM()
633	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
634	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
635	+	SIM_uses_PBC = SimUsesPBC()
636	+
637	+	haveSIMvariables = .true.
638	+
639	+	return
640	+	end subroutine setSimVariables
641	+
642		subroutine doReadyCheck(error)
643		integer, intent(out) :: error
644
#	Line 394 | Line 646 | contains
646
647		error = 0
648
649	<	if (.not. haveInteractionMap) then
650	<
399	<	myStatus = 0
400	<	call createInteractionMap(myStatus)
401	<
402	<	if (myStatus .ne. 0) then
403	<	write(default_error, *) 'createInteractionMap failed in doForces!'
404	<	error = -1
405	<	return
406	<	endif
649	>	if (.not. haveInteractionHash) then
650	>	call createInteractionHash()
651		endif
652
653	+	if (.not. haveGtypeCutoffMap) then
654	+	call createGtypeCutoffMap()
655	+	endif
656	+
657	+
658	+	if (VisitCutoffsAfterComputing) then
659	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
660	+	endif
661	+
662	+
663		if (.not. haveSIMvariables) then
664		call setSimVariables()
665		endif
666
667	<	if (.not. haveRlist) then
668	<	write(default_error, *) 'rList has not been set in doForces!'
669	<	error = -1
670	<	return
671	<	endif
667	>	!  if (.not. haveRlist) then
668	>	!     write(default_error, *) 'rList has not been set in doForces!'
669	>	!     error = -1
670	>	!     return
671	>	!  endif
672
673		if (.not. haveNeighborList) then
674		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 439 | Line 693 | contains
693		end subroutine doReadyCheck
694
695
696	<	subroutine init_FF(use_RF_c, thisStat)
696	>	subroutine init_FF(thisStat)
697
444	–	logical, intent(in) :: use_RF_c
445	–
698		integer, intent(out) :: thisStat
699		integer :: my_status, nMatches
700		integer, pointer :: MatchList(:) => null()
449	–	real(kind=dp) :: rcut, rrf, rt, dielect
701
702		!! assume things are copacetic, unless they aren't
703		thisStat = 0
704
454	–	!! Fortran's version of a cast:
455	–	FF_uses_RF = use_RF_c
456	–
705		!! init_FF is called *after* all of the atom types have been
706		!! defined in atype_module using the new_atype subroutine.
707		!!
#	Line 461 | Line 709 | contains
709		!! interactions are used by the force field.
710
711		FF_uses_DirectionalAtoms = .false.
464	–	FF_uses_LennardJones = .false.
465	–	FF_uses_Electrostatics = .false.
466	–	FF_uses_Charges = .false.
712		FF_uses_Dipoles = .false.
468	–	FF_uses_Sticky = .false.
469	–	FF_uses_StickyPower = .false.
713		FF_uses_GayBerne = .false.
714		FF_uses_EAM = .false.
472	–	FF_uses_Shapes = .false.
473	–	FF_uses_FLARB = .false.
715
716		call getMatchingElementList(atypes, "is_Directional", .true., &
717		nMatches, MatchList)
718		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
719
479	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
480	–	nMatches, MatchList)
481	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
482	–
483	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
484	–	nMatches, MatchList)
485	–	if (nMatches .gt. 0) then
486	–	FF_uses_Electrostatics = .true.
487	–	endif
488	–
489	–	call getMatchingElementList(atypes, "is_Charge", .true., &
490	–	nMatches, MatchList)
491	–	if (nMatches .gt. 0) then
492	–	FF_uses_Charges = .true.
493	–	FF_uses_Electrostatics = .true.
494	–	endif
495	–
720		call getMatchingElementList(atypes, "is_Dipole", .true., &
721		nMatches, MatchList)
722	<	if (nMatches .gt. 0) then
499	<	FF_uses_Dipoles = .true.
500	<	FF_uses_Electrostatics = .true.
501	<	FF_uses_DirectionalAtoms = .true.
502	<	endif
503	<
504	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
505	<	nMatches, MatchList)
506	<	if (nMatches .gt. 0) then
507	<	FF_uses_Quadrupoles = .true.
508	<	FF_uses_Electrostatics = .true.
509	<	FF_uses_DirectionalAtoms = .true.
510	<	endif
511	<
512	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
513	<	MatchList)
514	<	if (nMatches .gt. 0) then
515	<	FF_uses_Sticky = .true.
516	<	FF_uses_DirectionalAtoms = .true.
517	<	endif
518	<
519	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
520	<	MatchList)
521	<	if (nMatches .gt. 0) then
522	<	FF_uses_StickyPower = .true.
523	<	FF_uses_DirectionalAtoms = .true.
524	<	endif
722	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
723
724		call getMatchingElementList(atypes, "is_GayBerne", .true., &
725		nMatches, MatchList)
726	<	if (nMatches .gt. 0) then
529	<	FF_uses_GayBerne = .true.
530	<	FF_uses_DirectionalAtoms = .true.
531	<	endif
726	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
727
728		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
729		if (nMatches .gt. 0) FF_uses_EAM = .true.
730
536	–	call getMatchingElementList(atypes, "is_Shape", .true., &
537	–	nMatches, MatchList)
538	–	if (nMatches .gt. 0) then
539	–	FF_uses_Shapes = .true.
540	–	FF_uses_DirectionalAtoms = .true.
541	–	endif
731
543	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
544	–	nMatches, MatchList)
545	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
546	–
547	–	!! Assume sanity (for the sake of argument)
732		haveSaneForceField = .true.
733
550	–	!! check to make sure the FF_uses_RF setting makes sense
551	–
552	–	if (FF_uses_dipoles) then
553	–	if (FF_uses_RF) then
554	–	dielect = getDielect()
555	–	call initialize_rf(dielect)
556	–	endif
557	–	else
558	–	if (FF_uses_RF) then
559	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
560	–	thisStat = -1
561	–	haveSaneForceField = .false.
562	–	return
563	–	endif
564	–	endif
565	–
566	–	!sticky module does not contain check_sticky_FF anymore
567	–	!if (FF_uses_sticky) then
568	–	!   call check_sticky_FF(my_status)
569	–	!   if (my_status /= 0) then
570	–	!      thisStat = -1
571	–	!      haveSaneForceField = .false.
572	–	!      return
573	–	!   end if
574	–	!endif
575	–
734		if (FF_uses_EAM) then
735		call init_EAM_FF(my_status)
736		if (my_status /= 0) then
#	Line 583 | Line 741 | contains
741		end if
742		endif
743
586	–	if (FF_uses_GayBerne) then
587	–	call check_gb_pair_FF(my_status)
588	–	if (my_status .ne. 0) then
589	–	thisStat = -1
590	–	haveSaneForceField = .false.
591	–	return
592	–	endif
593	–	endif
594	–
595	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
596	–	endif
597	–
744		if (.not. haveNeighborList) then
745		!! Create neighbor lists
746		call expandNeighborList(nLocal, my_status)
#	Line 628 | Line 774 | contains
774
775		!! Stress Tensor
776		real( kind = dp), dimension(9) :: tau
777	<	real ( kind = dp ) :: pot
777	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
778		logical ( kind = 2) :: do_pot_c, do_stress_c
779		logical :: do_pot
780		logical :: do_stress
781		logical :: in_switching_region
782		#ifdef IS_MPI
783	<	real( kind = DP ) :: pot_local
783	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
784		integer :: nAtomsInRow
785		integer :: nAtomsInCol
786		integer :: nprocs
#	Line 649 | Line 795 | contains
795		integer :: nlist
796		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
797		real( kind = DP ) :: sw, dswdr, swderiv, mf
798	+	real( kind = DP ) :: rVal
799		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
800		real(kind=dp) :: rfpot, mu_i, virial
801	+	real(kind=dp):: rCut
802		integer :: me_i, me_j, n_in_i, n_in_j
803		logical :: is_dp_i
804		integer :: neighborListSize
#	Line 658 | Line 806 | contains
806		integer :: localError
807		integer :: propPack_i, propPack_j
808		integer :: loopStart, loopEnd, loop
809	<	integer :: iMap
810	<	real(kind=dp) :: listSkin = 1.0
809	>	integer :: iHash
810	>	integer :: i1
811	>
812
813		!! initialize local variables
814
#	Line 723 | Line 872 | contains
872		! (but only on the first time through):
873		if (loop .eq. loopStart) then
874		#ifdef IS_MPI
875	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
875	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
876		update_nlist)
877		#else
878	<	call checkNeighborList(nGroups, q_group, listSkin, &
878	>	call checkNeighborList(nGroups, q_group, skinThickness, &
879		update_nlist)
880		#endif
881		endif
#	Line 750 | Line 899 | contains
899		#endif
900		outer: do i = istart, iend
901
753	–	#ifdef IS_MPI
754	–	me_i = atid_row(i)
755	–	#else
756	–	me_i = atid(i)
757	–	#endif
758	–
902		if (update_nlist) point(i) = nlist + 1
903
904		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 790 | Line 933 | contains
933		me_j = atid(j)
934		call get_interatomic_vector(q_group(:,i), &
935		q_group(:,j), d_grp, rgrpsq)
936	<	#endif
936	>	#endif
937
938	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
938	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
939		if (update_nlist) then
940		nlist = nlist + 1
941
#	Line 812 | Line 955 | contains
955
956		list(nlist) = j
957		endif
958	+
959
960	<	if (loop .eq. PAIR_LOOP) then
961	<	vij = 0.0d0
818	<	fij(1:3) = 0.0d0
819	<	endif
960	>
961	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
962
963	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
964	<	in_switching_region)
965	<
966	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
967	<
968	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
969	<
970	<	atom1 = groupListRow(ia)
971	<
972	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
973	<
974	<	atom2 = groupListCol(jb)
975	<
976	<	if (skipThisPair(atom1, atom2)) cycle inner
977	<
978	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
979	<	d_atm(1:3) = d_grp(1:3)
980	<	ratmsq = rgrpsq
981	<	else
982	<	#ifdef IS_MPI
983	<	call get_interatomic_vector(q_Row(:,atom1), &
984	<	q_Col(:,atom2), d_atm, ratmsq)
985	<	#else
986	<	call get_interatomic_vector(q(:,atom1), &
987	<	q(:,atom2), d_atm, ratmsq)
963	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
964	>	if (loop .eq. PAIR_LOOP) then
965	>	vij = 0.0d0
966	>	fij(1:3) = 0.0d0
967	>	endif
968	>
969	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
970	>	group_switch, in_switching_region)
971	>
972	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
973	>
974	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
975	>
976	>	atom1 = groupListRow(ia)
977	>
978	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
979	>
980	>	atom2 = groupListCol(jb)
981	>
982	>	if (skipThisPair(atom1, atom2))  cycle inner
983	>
984	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
985	>	d_atm(1:3) = d_grp(1:3)
986	>	ratmsq = rgrpsq
987	>	else
988	>	#ifdef IS_MPI
989	>	call get_interatomic_vector(q_Row(:,atom1), &
990	>	q_Col(:,atom2), d_atm, ratmsq)
991	>	#else
992	>	call get_interatomic_vector(q(:,atom1), &
993	>	q(:,atom2), d_atm, ratmsq)
994		#endif
995	<	endif
996	<
997	<	if (loop .eq. PREPAIR_LOOP) then
995	>	endif
996	>
997	>	if (loop .eq. PREPAIR_LOOP) then
998		#ifdef IS_MPI
999	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1000	<	rgrpsq, d_grp, do_pot, do_stress, &
1001	<	eFrame, A, f, t, pot_local)
999	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1000	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1001	>	eFrame, A, f, t, pot_local)
1002		#else
1003	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	<	rgrpsq, d_grp, do_pot, do_stress, &
1005	<	eFrame, A, f, t, pot)
1003	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1005	>	eFrame, A, f, t, pot)
1006		#endif
1007	<	else
1007	>	else
1008		#ifdef IS_MPI
1009	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1010	<	do_pot, &
1011	<	eFrame, A, f, t, pot_local, vpair, fpair)
1009	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1010	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1011	>	fpair, d_grp, rgrp, rCut)
1012		#else
1013	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	<	do_pot,  &
1015	<	eFrame, A, f, t, pot, vpair, fpair)
1013	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1015	>	d_grp, rgrp, rCut)
1016		#endif
1017	+	vij = vij + vpair
1018	+	fij(1:3) = fij(1:3) + fpair(1:3)
1019	+	endif
1020	+	enddo inner
1021	+	enddo
1022
1023	<	vij = vij + vpair
1024	<	fij(1:3) = fij(1:3) + fpair(1:3)
1025	<	endif
1026	<	enddo inner
1027	<	enddo
1028	<
1029	<	if (loop .eq. PAIR_LOOP) then
1030	<	if (in_switching_region) then
1031	<	swderiv = vij*dswdr/rgrp
1032	<	fij(1) = fij(1) + swderiv*d_grp(1)
880	<	fij(2) = fij(2) + swderiv*d_grp(2)
881	<	fij(3) = fij(3) + swderiv*d_grp(3)
882	<
883	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
884	<	atom1=groupListRow(ia)
885	<	mf = mfactRow(atom1)
1023	>	if (loop .eq. PAIR_LOOP) then
1024	>	if (in_switching_region) then
1025	>	swderiv = vij*dswdr/rgrp
1026	>	fij(1) = fij(1) + swderiv*d_grp(1)
1027	>	fij(2) = fij(2) + swderiv*d_grp(2)
1028	>	fij(3) = fij(3) + swderiv*d_grp(3)
1029	>
1030	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1031	>	atom1=groupListRow(ia)
1032	>	mf = mfactRow(atom1)
1033		#ifdef IS_MPI
1034	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1035	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1036	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1034	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1035	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1036	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1037		#else
1038	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1039	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1040	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1038	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1039	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1040	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1041		#endif
1042	<	enddo
1043	<
1044	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1045	<	atom2=groupListCol(jb)
1046	<	mf = mfactCol(atom2)
1042	>	enddo
1043	>
1044	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1045	>	atom2=groupListCol(jb)
1046	>	mf = mfactCol(atom2)
1047		#ifdef IS_MPI
1048	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1049	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1050	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1048	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1049	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1050	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1051		#else
1052	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1053	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1054	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1052	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1053	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1054	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1055		#endif
1056	<	enddo
1057	<	endif
1056	>	enddo
1057	>	endif
1058
1059	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1059	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1060	>	endif
1061		endif
1062	<	end if
1062	>	endif
1063		enddo
1064	+
1065		enddo outer
1066
1067		if (update_nlist) then
#	Line 972 | Line 1121 | contains
1121
1122		if (do_pot) then
1123		! scatter/gather pot_row into the members of my column
1124	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1125	<
1124	>	do i = 1,LR_POT_TYPES
1125	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1126	>	end do
1127		! scatter/gather pot_local into all other procs
1128		! add resultant to get total pot
1129		do i = 1, nlocal
1130	<	pot_local = pot_local + pot_Temp(i)
1130	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1131	>	+ pot_Temp(1:LR_POT_TYPES,i)
1132		enddo
1133
1134		pot_Temp = 0.0_DP
1135	<
1136	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1135	>	do i = 1,LR_POT_TYPES
1136	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1137	>	end do
1138		do i = 1, nlocal
1139	<	pot_local = pot_local + pot_Temp(i)
1139	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1140	>	+ pot_Temp(1:LR_POT_TYPES,i)
1141		enddo
1142
1143		endif
1144		#endif
1145
1146	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1146	>	if (SIM_requires_postpair_calc) then
1147	>	do i = 1, nlocal
1148	>
1149	>	! we loop only over the local atoms, so we don't need row and column
1150	>	! lookups for the types
1151	>
1152	>	me_i = atid(i)
1153	>
1154	>	! is the atom electrostatic?  See if it would have an
1155	>	! electrostatic interaction with itself
1156	>	iHash = InteractionHash(me_i,me_i)
1157
1158	<	if (FF_uses_RF .and. SIM_uses_RF) then
996	<
1158	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1159		#ifdef IS_MPI
1160	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1161	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1000	<	do i = 1,nlocal
1001	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1002	<	end do
1003	<	#endif
1004	<
1005	<	do i = 1, nLocal
1006	<
1007	<	rfpot = 0.0_DP
1008	<	#ifdef IS_MPI
1009	<	me_i = atid_row(i)
1160	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1161	>	t, do_pot)
1162		#else
1163	<	me_i = atid(i)
1163	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1164	>	t, do_pot)
1165		#endif
1166	<	iMap = InteractionHash(me_i,me_j)
1166	>	endif
1167	>
1168	>
1169	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1170
1171	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1172	<
1173	<	mu_i = getDipoleMoment(me_i)
1174	<
1175	<	!! The reaction field needs to include a self contribution
1176	<	!! to the field:
1177	<	call accumulate_self_rf(i, mu_i, eFrame)
1178	<	!! Get the reaction field contribution to the
1179	<	!! potential and torques:
1180	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1171	>	! loop over the excludes to accumulate RF stuff we've
1172	>	! left out of the normal pair loop
1173	>
1174	>	do i1 = 1, nSkipsForAtom(i)
1175	>	j = skipsForAtom(i, i1)
1176	>
1177	>	! prevent overcounting of the skips
1178	>	if (i.lt.j) then
1179	>	call get_interatomic_vector(q(:,i), &
1180	>	q(:,j), d_atm, ratmsq)
1181	>	rVal = dsqrt(ratmsq)
1182	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1183	>	in_switching_region)
1184		#ifdef IS_MPI
1185	<	pot_local = pot_local + rfpot
1185	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1186	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1187		#else
1188	<	pot = pot + rfpot
1189	<
1188	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1189	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1190		#endif
1191	<	endif
1192	<	enddo
1193	<	endif
1191	>	endif
1192	>	enddo
1193	>	endif
1194	>	enddo
1195		endif
1196	<
1036	<
1196	>
1197		#ifdef IS_MPI
1198	<
1198	>
1199		if (do_pot) then
1200	<	pot = pot + pot_local
1201	<	!! we assume the c code will do the allreduce to get the total potential
1042	<	!! we could do it right here if we needed to...
1200	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1201	>	mpi_comm_world,mpi_err)
1202		endif
1203	<
1203	>
1204		if (do_stress) then
1205		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1206		mpi_comm_world,mpi_err)
1207		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1208		mpi_comm_world,mpi_err)
1209		endif
1210	<
1210	>
1211		#else
1212	<
1212	>
1213		if (do_stress) then
1214		tau = tau_Temp
1215		virial = virial_Temp
1216		endif
1217	<
1217	>
1218		#endif
1219	<
1219	>
1220		end subroutine do_force_loop
1221
1222		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1223	<	eFrame, A, f, t, pot, vpair, fpair)
1223	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1224
1225	<	real( kind = dp ) :: pot, vpair, sw
1225	>	real( kind = dp ) :: vpair, sw
1226	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1227		real( kind = dp ), dimension(3) :: fpair
1228		real( kind = dp ), dimension(nLocal)   :: mfact
1229		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1074 | Line 1234 | contains
1234		logical, intent(inout) :: do_pot
1235		integer, intent(in) :: i, j
1236		real ( kind = dp ), intent(inout) :: rijsq
1237	<	real ( kind = dp )                :: r
1237	>	real ( kind = dp ), intent(inout) :: r_grp
1238		real ( kind = dp ), intent(inout) :: d(3)
1239	<	real ( kind = dp ) :: ebalance
1239	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1240	>	real ( kind = dp ), intent(inout) :: rCut
1241	>	real ( kind = dp ) :: r
1242		integer :: me_i, me_j
1243
1244	<	integer :: iMap
1244	>	integer :: iHash
1245
1246		r = sqrt(rijsq)
1247		vpair = 0.0d0
#	Line 1093 | Line 1255 | contains
1255		me_j = atid(j)
1256		#endif
1257
1258	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1259	<
1260	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1261	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1262	<	endif
1101	<
1102	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1103	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1104	<	pot, eFrame, f, t, do_pot)
1105	<
1106	<	if (FF_uses_RF .and. SIM_uses_RF) then
1107	<
1108	<	! CHECK ME (RF needs to know about all electrostatic types)
1109	<	call accumulate_rf(i, j, r, eFrame, sw)
1110	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1111	<	endif
1112	<
1258	>	iHash = InteractionHash(me_i, me_j)
1259	>
1260	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1261	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1262	>	pot(VDW_POT), f, do_pot)
1263		endif
1264	<
1265	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1264	>
1265	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1266	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1267	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1268	>	endif
1269	>
1270	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1271		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1272	<	pot, A, f, t, do_pot)
1272	>	pot(HB_POT), A, f, t, do_pot)
1273		endif
1274	<
1275	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1274	>
1275	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1276		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1277	<	pot, A, f, t, do_pot)
1277	>	pot(HB_POT), A, f, t, do_pot)
1278		endif
1279	<
1280	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1279	>
1280	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1281		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1282	<	pot, A, f, t, do_pot)
1282	>	pot(VDW_POT), A, f, t, do_pot)
1283		endif
1284
1285	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1286	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1287	<	!           pot, A, f, t, do_pot)
1285	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1286	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1287	>	pot(VDW_POT), A, f, t, do_pot)
1288		endif
1289	<
1290	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1291	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1292	<	do_pot)
1289	>
1290	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1291	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1292	>	pot(METALLIC_POT), f, do_pot)
1293		endif
1294	<
1295	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1294	>
1295	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1296		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1297	<	pot, A, f, t, do_pot)
1297	>	pot(VDW_POT), A, f, t, do_pot)
1298		endif
1299	<
1300	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1299	>
1300	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1301		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1302	<	pot, A, f, t, do_pot)
1302	>	pot(VDW_POT), A, f, t, do_pot)
1303		endif
1304	+
1305	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1306	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1307	+	pot(METALLIC_POT), f, do_pot)
1308	+	endif
1309	+
1310
1311	+
1312		end subroutine do_pair
1313
1314	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1314	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1315		do_pot, do_stress, eFrame, A, f, t, pot)
1316
1317	<	real( kind = dp ) :: pot, sw
1317	>	real( kind = dp ) :: sw
1318	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1319		real( kind = dp ), dimension(9,nLocal) :: eFrame
1320		real (kind=dp), dimension(9,nLocal) :: A
1321		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1160 | Line 1323 | contains
1323
1324		logical, intent(inout) :: do_pot, do_stress
1325		integer, intent(in) :: i, j
1326	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1326	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1327		real ( kind = dp )                :: r, rc
1328		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1329
1330	<	integer :: me_i, me_j, iMap
1330	>	integer :: me_i, me_j, iHash
1331
1332	+	r = sqrt(rijsq)
1333	+
1334		#ifdef IS_MPI
1335		me_i = atid_row(i)
1336		me_j = atid_col(j)
#	Line 1174 | Line 1339 | contains
1339		me_j = atid(j)
1340		#endif
1341
1342	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1342	>	iHash = InteractionHash(me_i, me_j)
1343
1344	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1345	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1344	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1345	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1346		endif
1347	+
1348	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1349	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1350	+	endif
1351
1352		end subroutine do_prepair
1353
1354
1355		subroutine do_preforce(nlocal,pot)
1356		integer :: nlocal
1357	<	real( kind = dp ) :: pot
1357	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1358
1359		if (FF_uses_EAM .and. SIM_uses_EAM) then
1360	<	call calc_EAM_preforce_Frho(nlocal,pot)
1360	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1361		endif
1362	+	if (FF_uses_SC .and. SIM_uses_SC) then
1363	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1364	+	endif
1365
1366
1367		end subroutine do_preforce
#	Line 1274 | Line 1446 | contains
1446		pot_Col = 0.0_dp
1447		pot_Temp = 0.0_dp
1448
1277	–	rf_Row = 0.0_dp
1278	–	rf_Col = 0.0_dp
1279	–	rf_Temp = 0.0_dp
1280	–
1449		#endif
1450
1451		if (FF_uses_EAM .and. SIM_uses_EAM) then
1452		call clean_EAM()
1453		endif
1454
1287	–	rf = 0.0_dp
1455		tau_Temp = 0.0_dp
1456		virial_Temp = 0.0_dp
1457		end subroutine zero_work_arrays
#	Line 1373 | Line 1540 | contains
1540
1541		function FF_UsesDirectionalAtoms() result(doesit)
1542		logical :: doesit
1543	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1377	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1378	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1543	>	doesit = FF_uses_DirectionalAtoms
1544		end function FF_UsesDirectionalAtoms
1545
1546		function FF_RequiresPrepairCalc() result(doesit)
1547		logical :: doesit
1548	<	doesit = FF_uses_EAM
1548	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1549	>	.or. FF_uses_MEAM
1550		end function FF_RequiresPrepairCalc
1551
1386	–	function FF_RequiresPostpairCalc() result(doesit)
1387	–	logical :: doesit
1388	–	doesit = FF_uses_RF
1389	–	end function FF_RequiresPostpairCalc
1390	–
1552		#ifdef PROFILE
1553		function getforcetime() result(totalforcetime)
1554		real(kind=dp) :: totalforcetime

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