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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 2512 by gezelter, Thu Dec 15 21:43:16 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 1.71 2005-12-15 21:43:16 gezelter Exp $, $Date: 2005-12-15 21:43:16 $, $Name: not supported by cvs2svn $, $Revision: 1.71 $
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	+	if (nGroupTypesRow.eq.0) then
440	+	nGroupTypesRow = nGroupTypesRow + 1
441	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
442	+	groupToGtypeRow(i) = nGroupTypesRow
443	+	else
444	+	GtypeFound = .false.
445	+	do g = 1, nGroupTypesRow
446	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
447	+	groupToGtypeRow(i) = g
448	+	GtypeFound = .true.
449	+	endif
450	+	enddo
451	+	if (.not.GtypeFound) then
452	+	nGroupTypesRow = nGroupTypesRow + 1
453	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
454	+	groupToGtypeRow(i) = nGroupTypesRow
455	+	endif
456	+	endif
457	+	enddo
458	+
459	+	#ifdef IS_MPI
460	+	do j = jstart, jend
461	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
462	+	groupMaxCutoffCol(j) = 0.0_dp
463	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
464	+	atom1 = groupListCol(ja)
465	+
466	+	me_j = atid_col(atom1)
467	+
468	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
469	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
470	+	endif
471	+	enddo
472	+
473	+	if (nGroupTypesCol.eq.0) then
474	+	nGroupTypesCol = nGroupTypesCol + 1
475	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
476	+	groupToGtypeCol(j) = nGroupTypesCol
477	+	else
478	+	GtypeFound = .false.
479	+	do g = 1, nGroupTypesCol
480	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
481	+	groupToGtypeCol(j) = g
482	+	GtypeFound = .true.
483	+	endif
484	+	enddo
485	+	if (.not.GtypeFound) then
486	+	nGroupTypesCol = nGroupTypesCol + 1
487	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
488	+	groupToGtypeCol(j) = nGroupTypesCol
489	+	endif
490	+	endif
491	+	enddo
492	+
493	+	#else
494	+	! Set pointers to information we just found
495	+	nGroupTypesCol = nGroupTypesRow
496	+	groupToGtypeCol => groupToGtypeRow
497	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
498	+	groupMaxCutoffCol => groupMaxCutoffRow
499	+	#endif
500	+
501	+	!! allocate the gtypeCutoffMap here.
502	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
503	+	!! then we do a double loop over all the group TYPES to find the cutoff
504	+	!! map between groups of two types
505	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
506	+
507	+	do i = 1, nGroupTypesRow
508	+	do j = 1, nGroupTypesCol
509	+
510	+	select case(cutoffPolicy)
511	+	case(TRADITIONAL_CUTOFF_POLICY)
512	+	thisRcut = tradRcut
513	+	case(MIX_CUTOFF_POLICY)
514	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
515	+	case(MAX_CUTOFF_POLICY)
516	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
517	+	case default
518	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
519	+	return
520	+	end select
521	+	gtypeCutoffMap(i,j)%rcut = thisRcut
522	+
523	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
524	+
525	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
526	+
527	+	if (.not.haveSkinThickness) then
528	+	skinThickness = 1.0_dp
529	+	endif
530	+
531	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
532	+
533	+	! sanity check
534	+
535	+	if (haveDefaultCutoffs) then
536	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
537	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
538	+	endif
539	+	endif
540	+	enddo
541	+	enddo
542	+
543	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
544	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
545	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
546	+	#ifdef IS_MPI
547	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
548	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
549	+	#endif
550	+	groupMaxCutoffCol => null()
551	+	gtypeMaxCutoffCol => null()
552	+
553	+	haveGtypeCutoffMap = .true.
554	+	end subroutine createGtypeCutoffMap
555	+
556	+	subroutine setCutoffs(defRcut, defRsw)
557	+
558	+	real(kind=dp),intent(in) :: defRcut, defRsw
559	+	character(len = statusMsgSize) :: errMsg
560	+	integer :: localError
561	+
562	+	defaultRcut = defRcut
563	+	defaultRsw = defRsw
564	+
565	+	defaultDoShift = .false.
566	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
567	+
568	+	write(errMsg, *) &
569	+	'cutoffRadius and switchingRadius are set to the same', newline &
570	+	// tab, 'value.  OOPSE will use shifted ', newline &
571	+	// tab, 'potentials instead of switching functions.'
572	+
573	+	call handleInfo("setCutoffs", errMsg)
574	+
575	+	defaultDoShift = .true.
576	+
577	+	endif
578	+
579	+	localError = 0
580	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
581	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
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	+	haveGtypeCutoffMap = .false.
591	+	end subroutine setCutoffs
592	+
593	+	subroutine cWasLame()
594	+
595	+	VisitCutoffsAfterComputing = .true.
596	+	return
597	+
598	+	end subroutine cWasLame
599	+
600	+	subroutine setCutoffPolicy(cutPolicy)
601	+
602	+	integer, intent(in) :: cutPolicy
603	+
604	+	cutoffPolicy = cutPolicy
605	+	haveCutoffPolicy = .true.
606	+	haveGtypeCutoffMap = .false.
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	+	haveGtypeCutoffMap = .false.
626	+
627	+	end subroutine setSkinThickness
628	+
629	+	subroutine setSimVariables()
630	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
631	+	SIM_uses_EAM = SimUsesEAM()
632	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
633	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
634	+	SIM_uses_PBC = SimUsesPBC()
635	+
636	+	haveSIMvariables = .true.
637	+
638	+	return
639	+	end subroutine setSimVariables
640	+
641		subroutine doReadyCheck(error)
642		integer, intent(out) :: error
643
#	Line 394 | Line 645 | contains
645
646		error = 0
647
648	<	if (.not. haveInteractionMap) then
649	<
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
648	>	if (.not. haveInteractionHash) then
649	>	call createInteractionHash()
650		endif
651
652	+	if (.not. haveGtypeCutoffMap) then
653	+	call createGtypeCutoffMap()
654	+	endif
655	+
656	+
657	+	if (VisitCutoffsAfterComputing) then
658	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
659	+	endif
660	+
661	+
662		if (.not. haveSIMvariables) then
663		call setSimVariables()
664		endif
665
666	<	if (.not. haveRlist) then
667	<	write(default_error, *) 'rList has not been set in doForces!'
668	<	error = -1
669	<	return
670	<	endif
666	>	!  if (.not. haveRlist) then
667	>	!     write(default_error, *) 'rList has not been set in doForces!'
668	>	!     error = -1
669	>	!     return
670	>	!  endif
671
672		if (.not. haveNeighborList) then
673		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 439 | Line 692 | contains
692		end subroutine doReadyCheck
693
694
695	<	subroutine init_FF(use_RF_c, thisStat)
695	>	subroutine init_FF(thisStat)
696
444	–	logical, intent(in) :: use_RF_c
445	–
697		integer, intent(out) :: thisStat
698		integer :: my_status, nMatches
699		integer, pointer :: MatchList(:) => null()
449	–	real(kind=dp) :: rcut, rrf, rt, dielect
700
701		!! assume things are copacetic, unless they aren't
702		thisStat = 0
453	–
454	–	!! Fortran's version of a cast:
455	–	FF_uses_RF = use_RF_c
703
704		!! init_FF is called *after* all of the atom types have been
705		!! defined in atype_module using the new_atype subroutine.
#	Line 461 | Line 708 | contains
708		!! interactions are used by the force field.
709
710		FF_uses_DirectionalAtoms = .false.
464	–	FF_uses_LennardJones = .false.
465	–	FF_uses_Electrostatics = .false.
466	–	FF_uses_Charges = .false.
711		FF_uses_Dipoles = .false.
468	–	FF_uses_Sticky = .false.
469	–	FF_uses_StickyPower = .false.
712		FF_uses_GayBerne = .false.
713		FF_uses_EAM = .false.
472	–	FF_uses_Shapes = .false.
473	–	FF_uses_FLARB = .false.
714
715		call getMatchingElementList(atypes, "is_Directional", .true., &
716		nMatches, MatchList)
717		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
718
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	–
719		call getMatchingElementList(atypes, "is_Dipole", .true., &
720		nMatches, MatchList)
721	<	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
721	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
722
723		call getMatchingElementList(atypes, "is_GayBerne", .true., &
724		nMatches, MatchList)
725	<	if (nMatches .gt. 0) then
529	<	FF_uses_GayBerne = .true.
530	<	FF_uses_DirectionalAtoms = .true.
531	<	endif
725	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
726
727		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
728		if (nMatches .gt. 0) FF_uses_EAM = .true.
729
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
730
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)
731		haveSaneForceField = .true.
549	–
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
732
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	–
733		if (FF_uses_EAM) then
734		call init_EAM_FF(my_status)
735		if (my_status /= 0) then
#	Line 583 | Line 740 | contains
740		end if
741		endif
742
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	–
743		if (.not. haveNeighborList) then
744		!! Create neighbor lists
745		call expandNeighborList(nLocal, my_status)
#	Line 628 | Line 773 | contains
773
774		!! Stress Tensor
775		real( kind = dp), dimension(9) :: tau
776	<	real ( kind = dp ) :: pot
776	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
777		logical ( kind = 2) :: do_pot_c, do_stress_c
778		logical :: do_pot
779		logical :: do_stress
780		logical :: in_switching_region
781		#ifdef IS_MPI
782	<	real( kind = DP ) :: pot_local
782	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
783		integer :: nAtomsInRow
784		integer :: nAtomsInCol
785		integer :: nprocs
#	Line 649 | Line 794 | contains
794		integer :: nlist
795		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
796		real( kind = DP ) :: sw, dswdr, swderiv, mf
797	+	real( kind = DP ) :: rVal
798		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
799		real(kind=dp) :: rfpot, mu_i, virial
800	+	real(kind=dp):: rCut
801		integer :: me_i, me_j, n_in_i, n_in_j
802		logical :: is_dp_i
803		integer :: neighborListSize
#	Line 658 | Line 805 | contains
805		integer :: localError
806		integer :: propPack_i, propPack_j
807		integer :: loopStart, loopEnd, loop
808	<	integer :: iMap
809	<	real(kind=dp) :: listSkin = 1.0
808	>	integer :: iHash
809	>	integer :: i1
810	>
811
812		!! initialize local variables
813
#	Line 723 | Line 871 | contains
871		! (but only on the first time through):
872		if (loop .eq. loopStart) then
873		#ifdef IS_MPI
874	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
874	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
875		update_nlist)
876		#else
877	<	call checkNeighborList(nGroups, q_group, listSkin, &
877	>	call checkNeighborList(nGroups, q_group, skinThickness, &
878		update_nlist)
879		#endif
880		endif
#	Line 749 | Line 897 | contains
897		iend = nGroups - 1
898		#endif
899		outer: do i = istart, iend
752	–
753	–	#ifdef IS_MPI
754	–	me_i = atid_row(i)
755	–	#else
756	–	me_i = atid(i)
757	–	#endif
900
901		if (update_nlist) point(i) = nlist + 1
902
#	Line 790 | Line 932 | contains
932		me_j = atid(j)
933		call get_interatomic_vector(q_group(:,i), &
934		q_group(:,j), d_grp, rgrpsq)
935	<	#endif
935	>	#endif
936
937	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
937	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
938		if (update_nlist) then
939		nlist = nlist + 1
940
#	Line 812 | Line 954 | contains
954
955		list(nlist) = j
956		endif
957	+
958
959	<	if (loop .eq. PAIR_LOOP) then
960	<	vij = 0.0d0
818	<	fij(1:3) = 0.0d0
819	<	endif
959	>
960	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
961
962	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
963	<	in_switching_region)
964	<
965	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
966	<
967	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
968	<
969	<	atom1 = groupListRow(ia)
970	<
971	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
972	<
973	<	atom2 = groupListCol(jb)
974	<
975	<	if (skipThisPair(atom1, atom2)) cycle inner
976	<
977	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
978	<	d_atm(1:3) = d_grp(1:3)
979	<	ratmsq = rgrpsq
980	<	else
981	<	#ifdef IS_MPI
982	<	call get_interatomic_vector(q_Row(:,atom1), &
983	<	q_Col(:,atom2), d_atm, ratmsq)
984	<	#else
985	<	call get_interatomic_vector(q(:,atom1), &
986	<	q(:,atom2), d_atm, ratmsq)
987	<	#endif
988	<	endif
989	<
990	<	if (loop .eq. PREPAIR_LOOP) then
962	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
963	>	if (loop .eq. PAIR_LOOP) then
964	>	vij = 0.0d0
965	>	fij(1:3) = 0.0d0
966	>	endif
967	>
968	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
969	>	group_switch, in_switching_region)
970	>
971	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
972	>
973	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
974	>
975	>	atom1 = groupListRow(ia)
976	>
977	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
978	>
979	>	atom2 = groupListCol(jb)
980	>
981	>	if (skipThisPair(atom1, atom2))  cycle inner
982	>
983	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
984	>	d_atm(1:3) = d_grp(1:3)
985	>	ratmsq = rgrpsq
986	>	else
987	>	#ifdef IS_MPI
988	>	call get_interatomic_vector(q_Row(:,atom1), &
989	>	q_Col(:,atom2), d_atm, ratmsq)
990	>	#else
991	>	call get_interatomic_vector(q(:,atom1), &
992	>	q(:,atom2), d_atm, ratmsq)
993	>	#endif
994	>	endif
995	>
996	>	if (loop .eq. PREPAIR_LOOP) then
997		#ifdef IS_MPI
998	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
999	<	rgrpsq, d_grp, do_pot, do_stress, &
1000	<	eFrame, A, f, t, pot_local)
998	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
999	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1000	>	eFrame, A, f, t, pot_local)
1001		#else
1002	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	<	rgrpsq, d_grp, do_pot, do_stress, &
1004	<	eFrame, A, f, t, pot)
1002	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1003	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1004	>	eFrame, A, f, t, pot)
1005		#endif
1006	<	else
1006	>	else
1007		#ifdef IS_MPI
1008	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1009	<	do_pot, &
1010	<	eFrame, A, f, t, pot_local, vpair, fpair)
1008	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1009	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1010	>	fpair, d_grp, rgrp, rCut)
1011		#else
1012	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	do_pot,  &
1014	<	eFrame, A, f, t, pot, vpair, fpair)
1012	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1014	>	d_grp, rgrp, rCut)
1015		#endif
1016	+	vij = vij + vpair
1017	+	fij(1:3) = fij(1:3) + fpair(1:3)
1018	+	endif
1019	+	enddo inner
1020	+	enddo
1021
1022	<	vij = vij + vpair
1023	<	fij(1:3) = fij(1:3) + fpair(1:3)
1024	<	endif
1025	<	enddo inner
1026	<	enddo
1027	<
1028	<	if (loop .eq. PAIR_LOOP) then
1029	<	if (in_switching_region) then
1030	<	swderiv = vij*dswdr/rgrp
1031	<	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)
1022	>	if (loop .eq. PAIR_LOOP) then
1023	>	if (in_switching_region) then
1024	>	swderiv = vij*dswdr/rgrp
1025	>	fij(1) = fij(1) + swderiv*d_grp(1)
1026	>	fij(2) = fij(2) + swderiv*d_grp(2)
1027	>	fij(3) = fij(3) + swderiv*d_grp(3)
1028	>
1029	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1030	>	atom1=groupListRow(ia)
1031	>	mf = mfactRow(atom1)
1032		#ifdef IS_MPI
1033	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1034	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1035	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1033	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1034	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1035	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1036		#else
1037	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1038	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1039	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1037	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1038	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1039	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1040		#endif
1041	<	enddo
1042	<
1043	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1044	<	atom2=groupListCol(jb)
1045	<	mf = mfactCol(atom2)
1041	>	enddo
1042	>
1043	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1044	>	atom2=groupListCol(jb)
1045	>	mf = mfactCol(atom2)
1046		#ifdef IS_MPI
1047	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1048	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1049	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1047	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1048	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1049	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1050		#else
1051	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1052	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1053	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1051	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1052	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1053	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1054		#endif
1055	<	enddo
1056	<	endif
1055	>	enddo
1056	>	endif
1057
1058	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1058	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1059	>	endif
1060		endif
1061	<	end if
1061	>	endif
1062		enddo
1063	+
1064		enddo outer
1065
1066		if (update_nlist) then
#	Line 972 | Line 1120 | contains
1120
1121		if (do_pot) then
1122		! scatter/gather pot_row into the members of my column
1123	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1124	<
1123	>	do i = 1,LR_POT_TYPES
1124	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1125	>	end do
1126		! scatter/gather pot_local into all other procs
1127		! add resultant to get total pot
1128		do i = 1, nlocal
1129	<	pot_local = pot_local + pot_Temp(i)
1129	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1130	>	+ pot_Temp(1:LR_POT_TYPES,i)
1131		enddo
1132
1133		pot_Temp = 0.0_DP
1134	<
1135	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1134	>	do i = 1,LR_POT_TYPES
1135	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1136	>	end do
1137		do i = 1, nlocal
1138	<	pot_local = pot_local + pot_Temp(i)
1138	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1139	>	+ pot_Temp(1:LR_POT_TYPES,i)
1140		enddo
1141
1142		endif
1143		#endif
1144
1145	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1145	>	if (SIM_requires_postpair_calc) then
1146	>	do i = 1, nlocal
1147	>
1148	>	! we loop only over the local atoms, so we don't need row and column
1149	>	! lookups for the types
1150	>
1151	>	me_i = atid(i)
1152	>
1153	>	! is the atom electrostatic?  See if it would have an
1154	>	! electrostatic interaction with itself
1155	>	iHash = InteractionHash(me_i,me_i)
1156
1157	<	if (FF_uses_RF .and. SIM_uses_RF) then
996	<
1157	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1158		#ifdef IS_MPI
1159	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1160	<	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)
1159	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1160	>	t, do_pot)
1161		#else
1162	<	me_i = atid(i)
1162	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1163	>	t, do_pot)
1164		#endif
1165	<	iMap = InteractionHash(me_i,me_j)
1165	>	endif
1166	>
1167	>
1168	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1169
1170	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1171	<
1172	<	mu_i = getDipoleMoment(me_i)
1173	<
1174	<	!! The reaction field needs to include a self contribution
1175	<	!! to the field:
1176	<	call accumulate_self_rf(i, mu_i, eFrame)
1177	<	!! Get the reaction field contribution to the
1178	<	!! potential and torques:
1179	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1170	>	! loop over the excludes to accumulate RF stuff we've
1171	>	! left out of the normal pair loop
1172	>
1173	>	do i1 = 1, nSkipsForAtom(i)
1174	>	j = skipsForAtom(i, i1)
1175	>
1176	>	! prevent overcounting of the skips
1177	>	if (i.lt.j) then
1178	>	call get_interatomic_vector(q(:,i), &
1179	>	q(:,j), d_atm, ratmsq)
1180	>	rVal = dsqrt(ratmsq)
1181	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1182	>	in_switching_region)
1183		#ifdef IS_MPI
1184	<	pot_local = pot_local + rfpot
1184	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1185	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1186		#else
1187	<	pot = pot + rfpot
1188	<
1187	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1188	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1189		#endif
1190	<	endif
1191	<	enddo
1192	<	endif
1190	>	endif
1191	>	enddo
1192	>	endif
1193	>	enddo
1194		endif
1195	<
1036	<
1195	>
1196		#ifdef IS_MPI
1197	<
1197	>
1198		if (do_pot) then
1199	<	pot = pot + pot_local
1200	<	!! 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...
1199	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1200	>	mpi_comm_world,mpi_err)
1201		endif
1202	<
1202	>
1203		if (do_stress) then
1204		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1205		mpi_comm_world,mpi_err)
1206		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1207		mpi_comm_world,mpi_err)
1208		endif
1209	<
1209	>
1210		#else
1211	<
1211	>
1212		if (do_stress) then
1213		tau = tau_Temp
1214		virial = virial_Temp
1215		endif
1216	<
1216	>
1217		#endif
1218	<
1218	>
1219		end subroutine do_force_loop
1220
1221		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1222	<	eFrame, A, f, t, pot, vpair, fpair)
1222	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1223
1224	<	real( kind = dp ) :: pot, vpair, sw
1224	>	real( kind = dp ) :: vpair, sw
1225	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1226		real( kind = dp ), dimension(3) :: fpair
1227		real( kind = dp ), dimension(nLocal)   :: mfact
1228		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1074 | Line 1233 | contains
1233		logical, intent(inout) :: do_pot
1234		integer, intent(in) :: i, j
1235		real ( kind = dp ), intent(inout) :: rijsq
1236	<	real ( kind = dp )                :: r
1236	>	real ( kind = dp ), intent(inout) :: r_grp
1237		real ( kind = dp ), intent(inout) :: d(3)
1238	<	real ( kind = dp ) :: ebalance
1238	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1239	>	real ( kind = dp ), intent(inout) :: rCut
1240	>	real ( kind = dp ) :: r
1241		integer :: me_i, me_j
1242
1243	<	integer :: iMap
1243	>	integer :: iHash
1244
1245		r = sqrt(rijsq)
1246		vpair = 0.0d0
#	Line 1092 | Line 1253 | contains
1253		me_i = atid(i)
1254		me_j = atid(j)
1255		#endif
1095	–
1096	–	iMap = InteractionMap(me_i, me_j)%InteractionHash
1097	–
1098	–	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1099	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1100	–	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)
1256
1257	<	if (FF_uses_RF .and. SIM_uses_RF) then
1258	<
1259	<	! CHECK ME (RF needs to know about all electrostatic types)
1260	<	call accumulate_rf(i, j, r, eFrame, sw)
1261	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1111	<	endif
1112	<
1257	>	iHash = InteractionHash(me_i, me_j)
1258	>
1259	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1260	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1261	>	pot(VDW_POT), f, do_pot)
1262		endif
1263	<
1264	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1263	>
1264	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1265	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1266	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1267	>	endif
1268	>
1269	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1270		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1271	<	pot, A, f, t, do_pot)
1271	>	pot(HB_POT), A, f, t, do_pot)
1272		endif
1273	<
1274	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1273	>
1274	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1275		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1276	<	pot, A, f, t, do_pot)
1276	>	pot(HB_POT), A, f, t, do_pot)
1277		endif
1278	<
1279	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1278	>
1279	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1280		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1281	<	pot, A, f, t, do_pot)
1281	>	pot(VDW_POT), A, f, t, do_pot)
1282		endif
1283
1284	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1285	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1286	<	!           pot, A, f, t, do_pot)
1284	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1285	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1286	>	pot(VDW_POT), A, f, t, do_pot)
1287		endif
1288	<
1289	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1290	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1291	<	do_pot)
1288	>
1289	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1290	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	>	pot(METALLIC_POT), f, do_pot)
1292		endif
1293	<
1294	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1293	>
1294	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1295		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	<	pot, A, f, t, do_pot)
1296	>	pot(VDW_POT), A, f, t, do_pot)
1297		endif
1298	<
1299	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1298	>
1299	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1300		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1301	<	pot, A, f, t, do_pot)
1301	>	pot(VDW_POT), A, f, t, do_pot)
1302		endif
1303	+
1304	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1305	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1306	+	pot(METALLIC_POT), f, do_pot)
1307	+	endif
1308	+
1309
1310	+
1311		end subroutine do_pair
1312
1313	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1313	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1314		do_pot, do_stress, eFrame, A, f, t, pot)
1315
1316	<	real( kind = dp ) :: pot, sw
1316	>	real( kind = dp ) :: sw
1317	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1318		real( kind = dp ), dimension(9,nLocal) :: eFrame
1319		real (kind=dp), dimension(9,nLocal) :: A
1320		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1160 | Line 1322 | contains
1322
1323		logical, intent(inout) :: do_pot, do_stress
1324		integer, intent(in) :: i, j
1325	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1325	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1326		real ( kind = dp )                :: r, rc
1327		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1328
1329	<	integer :: me_i, me_j, iMap
1329	>	integer :: me_i, me_j, iHash
1330
1331	+	r = sqrt(rijsq)
1332	+
1333		#ifdef IS_MPI
1334		me_i = atid_row(i)
1335		me_j = atid_col(j)
#	Line 1174 | Line 1338 | contains
1338		me_j = atid(j)
1339		#endif
1340
1341	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1341	>	iHash = InteractionHash(me_i, me_j)
1342
1343	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1344	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1343	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1344	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1345		endif
1346	+
1347	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1348	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1349	+	endif
1350
1351		end subroutine do_prepair
1352
1353
1354		subroutine do_preforce(nlocal,pot)
1355		integer :: nlocal
1356	<	real( kind = dp ) :: pot
1356	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1357
1358		if (FF_uses_EAM .and. SIM_uses_EAM) then
1359	<	call calc_EAM_preforce_Frho(nlocal,pot)
1359	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1360		endif
1361	+	if (FF_uses_SC .and. SIM_uses_SC) then
1362	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1363	+	endif
1364
1365
1366		end subroutine do_preforce
#	Line 1274 | Line 1445 | contains
1445		pot_Col = 0.0_dp
1446		pot_Temp = 0.0_dp
1447
1277	–	rf_Row = 0.0_dp
1278	–	rf_Col = 0.0_dp
1279	–	rf_Temp = 0.0_dp
1280	–
1448		#endif
1449
1450		if (FF_uses_EAM .and. SIM_uses_EAM) then
1451		call clean_EAM()
1452		endif
1453
1287	–	rf = 0.0_dp
1454		tau_Temp = 0.0_dp
1455		virial_Temp = 0.0_dp
1456		end subroutine zero_work_arrays
#	Line 1373 | Line 1539 | contains
1539
1540		function FF_UsesDirectionalAtoms() result(doesit)
1541		logical :: doesit
1542	<	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
1542	>	doesit = FF_uses_DirectionalAtoms
1543		end function FF_UsesDirectionalAtoms
1544
1545		function FF_RequiresPrepairCalc() result(doesit)
1546		logical :: doesit
1547	<	doesit = FF_uses_EAM
1547	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1548	>	.or. FF_uses_MEAM
1549		end function FF_RequiresPrepairCalc
1550
1386	–	function FF_RequiresPostpairCalc() result(doesit)
1387	–	logical :: doesit
1388	–	doesit = FF_uses_RF
1389	–	end function FF_RequiresPostpairCalc
1390	–
1551		#ifdef PROFILE
1552		function getforcetime() result(totalforcetime)
1553		real(kind=dp) :: totalforcetime

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