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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 2715 by chrisfen, Sun Apr 16 02:51:16 2006 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 1.77 2006-04-16 02:51:16 chrisfen Exp $, $Date: 2006-04-16 02:51:16 $, $Name: not supported by cvs2svn $, $Revision: 1.77 $
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	+	use interpolation
68		#ifdef IS_MPI
69		use mpiSimulation
70		#endif
#	Line 73 | Line 74 | module doForces
74
75		#define __FORTRAN90
76		#include "UseTheForce/fSwitchingFunction.h"
77	+	#include "UseTheForce/fCutoffPolicy.h"
78		#include "UseTheForce/DarkSide/fInteractionMap.h"
79	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
80
81	+
82		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
83		INTEGER, PARAMETER:: PAIR_LOOP    = 2
84
81	–	logical, save :: haveRlist = .false.
85		logical, save :: haveNeighborList = .false.
86		logical, save :: haveSIMvariables = .false.
87		logical, save :: haveSaneForceField = .false.
88	<	logical, save :: haveInteractionMap = .false.
88	>	logical, save :: haveInteractionHash = .false.
89	>	logical, save :: haveGtypeCutoffMap = .false.
90	>	logical, save :: haveDefaultCutoffs = .false.
91	>	logical, save :: haveSkinThickness = .false.
92	>	logical, save :: haveElectrostaticSummationMethod = .false.
93	>	logical, save :: haveCutoffPolicy = .false.
94	>	logical, save :: VisitCutoffsAfterComputing = .false.
95
96		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
97		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	<	logical, save :: FF_uses_Shapes
101	<	logical, save :: FF_uses_FLARB
102	<	logical, save :: FF_uses_RF
100	>	logical, save :: FF_uses_SC
101	>	logical, save :: FF_uses_MEAM
102	>
103
104		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
105		logical, save :: SIM_uses_EAM
106	<	logical, save :: SIM_uses_Shapes
107	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
106	>	logical, save :: SIM_uses_SC
107	>	logical, save :: SIM_uses_MEAM
108		logical, save :: SIM_requires_postpair_calc
109		logical, save :: SIM_requires_prepair_calc
110		logical, save :: SIM_uses_PBC
117	–	logical, save :: SIM_uses_molecular_cutoffs
111
112	+	integer, save :: electrostaticSummationMethod
113	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114
115	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116	+	real(kind=dp), save :: skinThickness
117	+	logical, save :: defaultDoShift
118	+
119		public :: init_FF
120	+	public :: setCutoffs
121	+	public :: cWasLame
122	+	public :: setElectrostaticMethod
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
122	–	!  public :: setRlistDF
123	–	!public :: addInteraction
124	–	!public :: setInteractionHash
125	–	!public :: getInteractionHash
126	–	public :: createInteractionMap
127	–	public :: createGroupCutoffs
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 133 | Line 131 | module doForces
131		integer :: nLoops
132		#endif
133
134	<	!! Variables for cutoff mapping and interaction mapping
135	<	! Bit hash to determine pair-pair interactions.
136	<	integer, dimension(:,:),allocatable :: InteractionHash
137	<	!! Cuttoffs in OOPSE are handled on a Group-Group pair basis.
138	<	! Largest cutoff for atypes for all potentials
139	<	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
134	>	!! Variables for cutoff mapping and interaction mapping
135	>	! Bit hash to determine pair-pair interactions.
136	>	integer, dimension(:,:), allocatable :: InteractionHash
137	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
138	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
139	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
140
141	<	type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
142	<
141	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
142	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
143	>
144	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
145	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
146	>	type ::gtypeCutoffs
147	>	real(kind=dp) :: rcut
148	>	real(kind=dp) :: rcutsq
149	>	real(kind=dp) :: rlistsq
150	>	end type gtypeCutoffs
151	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152	>
153		contains
154
155	<
160	<	subroutine createInteractionMap(status)
155	>	subroutine createInteractionHash()
156		integer :: nAtypes
162	–	integer, intent(out) :: status
157		integer :: i
158		integer :: j
159	<	integer :: ihash
166	<	real(kind=dp) :: myRcut
159	>	integer :: iHash
160		!! Test Types
161		logical :: i_is_LJ
162		logical :: i_is_Elect
#	Line 172 | Line 165 | contains
165		logical :: i_is_GB
166		logical :: i_is_EAM
167		logical :: i_is_Shape
168	+	logical :: i_is_SC
169	+	logical :: i_is_MEAM
170		logical :: j_is_LJ
171		logical :: j_is_Elect
172		logical :: j_is_Sticky
#	Line 179 | Line 174 | contains
174		logical :: j_is_GB
175		logical :: j_is_EAM
176		logical :: j_is_Shape
177	<
178	<	status = 0
177	>	logical :: j_is_SC
178	>	logical :: j_is_MEAM
179	>	real(kind=dp) :: myRcut
180
181		if (.not. associated(atypes)) then
182	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
187	<	status = -1
182	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
183		return
184		endif
185
186		nAtypes = getSize(atypes)
187
188		if (nAtypes == 0) then
189	<	status = -1
189	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
190		return
191		end if
192
193		if (.not. allocated(InteractionHash)) then
194		allocate(InteractionHash(nAtypes,nAtypes))
195	+	else
196	+	deallocate(InteractionHash)
197	+	allocate(InteractionHash(nAtypes,nAtypes))
198		endif
199	+
200	+	if (.not. allocated(atypeMaxCutoff)) then
201	+	allocate(atypeMaxCutoff(nAtypes))
202	+	else
203	+	deallocate(atypeMaxCutoff)
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	endif
206
207		do i = 1, nAtypes
208		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 207 | Line 212 | contains
212		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
213		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
214		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
215	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
216	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
217
218		do j = i, nAtypes
219
#	Line 220 | Line 227 | contains
227		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
228		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
229		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
230	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
231	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
232
233		if (i_is_LJ .and. j_is_LJ) then
234		iHash = ior(iHash, LJ_PAIR)
#	Line 241 | Line 250 | contains
250		iHash = ior(iHash, EAM_PAIR)
251		endif
252
253	+	if (i_is_SC .and. j_is_SC) then
254	+	iHash = ior(iHash, SC_PAIR)
255	+	endif
256	+
257		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
258		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
259		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 | Line 270 | contains
270
271		end do
272
273	<	haveInteractionMap = .true.
274	<	end subroutine createInteractionMap
273	>	haveInteractionHash = .true.
274	>	end subroutine createInteractionHash
275
276	<	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	<
276	>	subroutine createGtypeCutoffMap()
277
278	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
279	<
280	<	integer :: iMap
281	<	integer :: map_i,map_j
282	<	real(kind=dp) :: thisRCut = 0.0_dp
283	<	real(kind=dp) :: actualCutoff = 0.0_dp
284	<	integer, intent(out) :: stat
285	<	integer :: nAtypes
286	<	integer :: myStatus
281	<
282	<	stat = 0
283	<	if (.not. haveInteractionMap) then
278	>	logical :: i_is_LJ
279	>	logical :: i_is_Elect
280	>	logical :: i_is_Sticky
281	>	logical :: i_is_StickyP
282	>	logical :: i_is_GB
283	>	logical :: i_is_EAM
284	>	logical :: i_is_Shape
285	>	logical :: i_is_SC
286	>	logical :: GtypeFound
287
288	<	call createInteractionMap(myStatus)
288	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
289	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
290	>	integer :: nGroupsInRow
291	>	integer :: nGroupsInCol
292	>	integer :: nGroupTypesRow,nGroupTypesCol
293	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
294	>	real(kind=dp) :: biggestAtypeCutoff
295
296	<	if (myStatus .ne. 0) then
297	<	write(default_error, *) 'createInteractionMap failed in doForces!'
289	<	stat = -1
290	<	return
291	<	endif
296	>	if (.not. haveInteractionHash) then
297	>	call createInteractionHash()
298		endif
299	<
299	>	#ifdef IS_MPI
300	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
301	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
302	>	#endif
303		nAtypes = getSize(atypes)
304	<	!! If we pass a default rcut, set all atypes to that cutoff distance
305	<	if(present(defaultRList)) then
306	<	InteractionMap(:,:)%rCut = defaultRCut
307	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
308	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
309	<	haveRlist = .true.
310	<	return
311	<	end if
312	<
313	<	do map_i = 1,nAtypes
314	<	do map_j = map_i,nAtypes
315	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
316	<
317	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
318	<	! thisRCut = getLJCutOff(map_i,map_j)
319	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
304	>	! Set all of the initial cutoffs to zero.
305	>	atypeMaxCutoff = 0.0_dp
306	>	do i = 1, nAtypes
307	>	if (SimHasAtype(i)) then
308	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
309	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
310	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
311	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
312	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
313	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
314	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
315	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
316	>
317	>	if (haveDefaultCutoffs) then
318	>	atypeMaxCutoff(i) = defaultRcut
319	>	else
320	>	if (i_is_LJ) then
321	>	thisRcut = getSigma(i) * 2.5_dp
322	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
323	>	endif
324	>	if (i_is_Elect) then
325	>	thisRcut = defaultRcut
326	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
327	>	endif
328	>	if (i_is_Sticky) then
329	>	thisRcut = getStickyCut(i)
330	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
331	>	endif
332	>	if (i_is_StickyP) then
333	>	thisRcut = getStickyPowerCut(i)
334	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	>	endif
336	>	if (i_is_GB) then
337	>	thisRcut = getGayBerneCut(i)
338	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
339	>	endif
340	>	if (i_is_EAM) then
341	>	thisRcut = getEAMCut(i)
342	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
343	>	endif
344	>	if (i_is_Shape) then
345	>	thisRcut = getShapeCut(i)
346	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347	>	endif
348	>	if (i_is_SC) then
349	>	thisRcut = getSCCut(i)
350	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	>	endif
352		endif
353	<
354	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
355	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
315	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
353	>
354	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
355	>	biggestAtypeCutoff = atypeMaxCutoff(i)
356		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
357
358	<	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
359	<	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
360	<	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
361	<	end do
362	<	end do
363	<	! now the groups
358	>	endif
359	>	enddo
360	>
361	>	istart = 1
362	>	jstart = 1
363	>	#ifdef IS_MPI
364	>	iend = nGroupsInRow
365	>	jend = nGroupsInCol
366	>	#else
367	>	iend = nGroups
368	>	jend = nGroups
369	>	#endif
370	>
371	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
372	>	if(.not.allocated(groupToGtypeRow)) then
373	>	!  allocate(groupToGtype(iend))
374	>	allocate(groupToGtypeRow(iend))
375	>	else
376	>	deallocate(groupToGtypeRow)
377	>	allocate(groupToGtypeRow(iend))
378	>	endif
379	>	if(.not.allocated(groupMaxCutoffRow)) then
380	>	allocate(groupMaxCutoffRow(iend))
381	>	else
382	>	deallocate(groupMaxCutoffRow)
383	>	allocate(groupMaxCutoffRow(iend))
384	>	end if
385
386	+	if(.not.allocated(gtypeMaxCutoffRow)) then
387	+	allocate(gtypeMaxCutoffRow(iend))
388	+	else
389	+	deallocate(gtypeMaxCutoffRow)
390	+	allocate(gtypeMaxCutoffRow(iend))
391	+	endif
392
393
394	<	haveRlist = .true.
395	<	end subroutine createGroupCutoffs
394	>	#ifdef IS_MPI
395	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
396	>	if(.not.associated(groupToGtypeCol)) then
397	>	allocate(groupToGtypeCol(jend))
398	>	else
399	>	deallocate(groupToGtypeCol)
400	>	allocate(groupToGtypeCol(jend))
401	>	end if
402
403	<	subroutine setSimVariables()
404	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
405	<	SIM_uses_LennardJones = SimUsesLennardJones()
406	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
407	<	SIM_uses_Charges = SimUsesCharges()
408	<	SIM_uses_Dipoles = SimUsesDipoles()
409	<	SIM_uses_Sticky = SimUsesSticky()
410	<	SIM_uses_StickyPower = SimUsesStickyPower()
411	<	SIM_uses_GayBerne = SimUsesGayBerne()
412	<	SIM_uses_EAM = SimUsesEAM()
413	<	SIM_uses_Shapes = SimUsesShapes()
414	<	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()
403	>	if(.not.associated(groupMaxCutoffCol)) then
404	>	allocate(groupMaxCutoffCol(jend))
405	>	else
406	>	deallocate(groupMaxCutoffCol)
407	>	allocate(groupMaxCutoffCol(jend))
408	>	end if
409	>	if(.not.associated(gtypeMaxCutoffCol)) then
410	>	allocate(gtypeMaxCutoffCol(jend))
411	>	else
412	>	deallocate(gtypeMaxCutoffCol)
413	>	allocate(gtypeMaxCutoffCol(jend))
414	>	end if
415
416	<	haveSIMvariables = .true.
416	>	groupMaxCutoffCol = 0.0_dp
417	>	gtypeMaxCutoffCol = 0.0_dp
418
419	<	return
420	<	end subroutine setSimVariables
419	>	#endif
420	>	groupMaxCutoffRow = 0.0_dp
421	>	gtypeMaxCutoffRow = 0.0_dp
422
423	+
424	+	!! first we do a single loop over the cutoff groups to find the
425	+	!! largest cutoff for any atypes present in this group.  We also
426	+	!! create gtypes at this point.
427	+
428	+	tol = 1.0d-6
429	+	nGroupTypesRow = 0
430	+	nGroupTypesCol = 0
431	+	do i = istart, iend
432	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
433	+	groupMaxCutoffRow(i) = 0.0_dp
434	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
435	+	atom1 = groupListRow(ia)
436	+	#ifdef IS_MPI
437	+	me_i = atid_row(atom1)
438	+	#else
439	+	me_i = atid(atom1)
440	+	#endif
441	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
442	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
443	+	endif
444	+	enddo
445	+	if (nGroupTypesRow.eq.0) then
446	+	nGroupTypesRow = nGroupTypesRow + 1
447	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
448	+	groupToGtypeRow(i) = nGroupTypesRow
449	+	else
450	+	GtypeFound = .false.
451	+	do g = 1, nGroupTypesRow
452	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
453	+	groupToGtypeRow(i) = g
454	+	GtypeFound = .true.
455	+	endif
456	+	enddo
457	+	if (.not.GtypeFound) then
458	+	nGroupTypesRow = nGroupTypesRow + 1
459	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
460	+	groupToGtypeRow(i) = nGroupTypesRow
461	+	endif
462	+	endif
463	+	enddo
464	+
465	+	#ifdef IS_MPI
466	+	do j = jstart, jend
467	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
468	+	groupMaxCutoffCol(j) = 0.0_dp
469	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
470	+	atom1 = groupListCol(ja)
471	+
472	+	me_j = atid_col(atom1)
473	+
474	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
475	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
476	+	endif
477	+	enddo
478	+
479	+	if (nGroupTypesCol.eq.0) then
480	+	nGroupTypesCol = nGroupTypesCol + 1
481	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
482	+	groupToGtypeCol(j) = nGroupTypesCol
483	+	else
484	+	GtypeFound = .false.
485	+	do g = 1, nGroupTypesCol
486	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
487	+	groupToGtypeCol(j) = g
488	+	GtypeFound = .true.
489	+	endif
490	+	enddo
491	+	if (.not.GtypeFound) then
492	+	nGroupTypesCol = nGroupTypesCol + 1
493	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
494	+	groupToGtypeCol(j) = nGroupTypesCol
495	+	endif
496	+	endif
497	+	enddo
498	+
499	+	#else
500	+	! Set pointers to information we just found
501	+	nGroupTypesCol = nGroupTypesRow
502	+	groupToGtypeCol => groupToGtypeRow
503	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
504	+	groupMaxCutoffCol => groupMaxCutoffRow
505	+	#endif
506	+
507	+	!! allocate the gtypeCutoffMap here.
508	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
509	+	!! then we do a double loop over all the group TYPES to find the cutoff
510	+	!! map between groups of two types
511	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
512	+
513	+	do i = 1, nGroupTypesRow
514	+	do j = 1, nGroupTypesCol
515	+
516	+	select case(cutoffPolicy)
517	+	case(TRADITIONAL_CUTOFF_POLICY)
518	+	thisRcut = tradRcut
519	+	case(MIX_CUTOFF_POLICY)
520	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
521	+	case(MAX_CUTOFF_POLICY)
522	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
523	+	case default
524	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
525	+	return
526	+	end select
527	+	gtypeCutoffMap(i,j)%rcut = thisRcut
528	+
529	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
530	+
531	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
532	+
533	+	if (.not.haveSkinThickness) then
534	+	skinThickness = 1.0_dp
535	+	endif
536	+
537	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
538	+
539	+	! sanity check
540	+
541	+	if (haveDefaultCutoffs) then
542	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
543	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
544	+	endif
545	+	endif
546	+	enddo
547	+	enddo
548	+
549	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
550	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
551	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
552	+	#ifdef IS_MPI
553	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
554	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
555	+	#endif
556	+	groupMaxCutoffCol => null()
557	+	gtypeMaxCutoffCol => null()
558	+
559	+	haveGtypeCutoffMap = .true.
560	+	end subroutine createGtypeCutoffMap
561	+
562	+	subroutine setCutoffs(defRcut, defRsw)
563	+
564	+	real(kind=dp),intent(in) :: defRcut, defRsw
565	+	character(len = statusMsgSize) :: errMsg
566	+	integer :: localError
567	+
568	+	defaultRcut = defRcut
569	+	defaultRsw = defRsw
570	+
571	+	defaultDoShift = .false.
572	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
573	+
574	+	write(errMsg, *) &
575	+	'cutoffRadius and switchingRadius are set to the same', newline &
576	+	// tab, 'value.  OOPSE will use shifted ', newline &
577	+	// tab, 'potentials instead of switching functions.'
578	+
579	+	call handleInfo("setCutoffs", errMsg)
580	+
581	+	defaultDoShift = .true.
582	+
583	+	endif
584	+
585	+	localError = 0
586	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
587	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
588	+	call setCutoffEAM( defaultRcut, localError)
589	+	if (localError /= 0) then
590	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
591	+	call handleError("setCutoffs", errMsg)
592	+	end if
593	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
594	+	call setHmatDangerousRcutValue(defaultRcut)
595	+
596	+	haveDefaultCutoffs = .true.
597	+	haveGtypeCutoffMap = .false.
598	+	end subroutine setCutoffs
599	+
600	+	subroutine cWasLame()
601	+
602	+	VisitCutoffsAfterComputing = .true.
603	+	return
604	+
605	+	end subroutine cWasLame
606	+
607	+	subroutine setCutoffPolicy(cutPolicy)
608	+
609	+	integer, intent(in) :: cutPolicy
610	+
611	+	cutoffPolicy = cutPolicy
612	+	haveCutoffPolicy = .true.
613	+	haveGtypeCutoffMap = .false.
614	+
615	+	end subroutine setCutoffPolicy
616	+
617	+	subroutine setElectrostaticMethod( thisESM )
618	+
619	+	integer, intent(in) :: thisESM
620	+
621	+	electrostaticSummationMethod = thisESM
622	+	haveElectrostaticSummationMethod = .true.
623	+
624	+	end subroutine setElectrostaticMethod
625	+
626	+	subroutine setSkinThickness( thisSkin )
627	+
628	+	real(kind=dp), intent(in) :: thisSkin
629	+
630	+	skinThickness = thisSkin
631	+	haveSkinThickness = .true.
632	+	haveGtypeCutoffMap = .false.
633	+
634	+	end subroutine setSkinThickness
635	+
636	+	subroutine setSimVariables()
637	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
638	+	SIM_uses_EAM = SimUsesEAM()
639	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
640	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
641	+	SIM_uses_PBC = SimUsesPBC()
642	+	SIM_uses_SC = SimUsesSC()
643	+
644	+	haveSIMvariables = .true.
645	+
646	+	return
647	+	end subroutine setSimVariables
648	+
649		subroutine doReadyCheck(error)
650		integer, intent(out) :: error
651
#	Line 394 | Line 653 | contains
653
654		error = 0
655
656	<	if (.not. haveInteractionMap) then
657	<
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
656	>	if (.not. haveInteractionHash) then
657	>	call createInteractionHash()
658		endif
659
660	+	if (.not. haveGtypeCutoffMap) then
661	+	call createGtypeCutoffMap()
662	+	endif
663	+
664	+
665	+	if (VisitCutoffsAfterComputing) then
666	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
667	+	call setHmatDangerousRcutValue(largestRcut)
668	+	endif
669	+
670	+
671		if (.not. haveSIMvariables) then
672		call setSimVariables()
673		endif
674
675	<	if (.not. haveRlist) then
676	<	write(default_error, *) 'rList has not been set in doForces!'
677	<	error = -1
678	<	return
679	<	endif
675	>	!  if (.not. haveRlist) then
676	>	!     write(default_error, *) 'rList has not been set in doForces!'
677	>	!     error = -1
678	>	!     return
679	>	!  endif
680
681		if (.not. haveNeighborList) then
682		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 439 | Line 701 | contains
701		end subroutine doReadyCheck
702
703
704	<	subroutine init_FF(use_RF_c, thisStat)
704	>	subroutine init_FF(thisStat)
705
444	–	logical, intent(in) :: use_RF_c
445	–
706		integer, intent(out) :: thisStat
707		integer :: my_status, nMatches
708		integer, pointer :: MatchList(:) => null()
449	–	real(kind=dp) :: rcut, rrf, rt, dielect
709
710		!! assume things are copacetic, unless they aren't
711		thisStat = 0
712
454	–	!! Fortran's version of a cast:
455	–	FF_uses_RF = use_RF_c
456	–
713		!! init_FF is called *after* all of the atom types have been
714		!! defined in atype_module using the new_atype subroutine.
715		!!
#	Line 461 | Line 717 | contains
717		!! interactions are used by the force field.
718
719		FF_uses_DirectionalAtoms = .false.
464	–	FF_uses_LennardJones = .false.
465	–	FF_uses_Electrostatics = .false.
466	–	FF_uses_Charges = .false.
720		FF_uses_Dipoles = .false.
468	–	FF_uses_Sticky = .false.
469	–	FF_uses_StickyPower = .false.
721		FF_uses_GayBerne = .false.
722		FF_uses_EAM = .false.
723	<	FF_uses_Shapes = .false.
473	<	FF_uses_FLARB = .false.
723	>	FF_uses_SC = .false.
724
725		call getMatchingElementList(atypes, "is_Directional", .true., &
726		nMatches, MatchList)
727		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
728
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	–
729		call getMatchingElementList(atypes, "is_Dipole", .true., &
730		nMatches, MatchList)
731	<	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
731	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
732
733		call getMatchingElementList(atypes, "is_GayBerne", .true., &
734		nMatches, MatchList)
735	<	if (nMatches .gt. 0) then
529	<	FF_uses_GayBerne = .true.
530	<	FF_uses_DirectionalAtoms = .true.
531	<	endif
735	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
736
737		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
738		if (nMatches .gt. 0) FF_uses_EAM = .true.
739
740	<	call getMatchingElementList(atypes, "is_Shape", .true., &
741	<	nMatches, MatchList)
538	<	if (nMatches .gt. 0) then
539	<	FF_uses_Shapes = .true.
540	<	FF_uses_DirectionalAtoms = .true.
541	<	endif
740	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
741	>	if (nMatches .gt. 0) FF_uses_SC = .true.
742
543	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
544	–	nMatches, MatchList)
545	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
743
547	–	!! Assume sanity (for the sake of argument)
744		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
745
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	–
746		if (FF_uses_EAM) then
747		call init_EAM_FF(my_status)
748		if (my_status /= 0) then
#	Line 583 | Line 753 | contains
753		end if
754		endif
755
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	–
756		if (.not. haveNeighborList) then
757		!! Create neighbor lists
758		call expandNeighborList(nLocal, my_status)
#	Line 628 | Line 786 | contains
786
787		!! Stress Tensor
788		real( kind = dp), dimension(9) :: tau
789	<	real ( kind = dp ) :: pot
789	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
790		logical ( kind = 2) :: do_pot_c, do_stress_c
791		logical :: do_pot
792		logical :: do_stress
793		logical :: in_switching_region
794		#ifdef IS_MPI
795	<	real( kind = DP ) :: pot_local
795	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
796		integer :: nAtomsInRow
797		integer :: nAtomsInCol
798		integer :: nprocs
#	Line 649 | Line 807 | contains
807		integer :: nlist
808		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
809		real( kind = DP ) :: sw, dswdr, swderiv, mf
810	+	real( kind = DP ) :: rVal
811		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
812		real(kind=dp) :: rfpot, mu_i, virial
813	+	real(kind=dp):: rCut
814		integer :: me_i, me_j, n_in_i, n_in_j
815		logical :: is_dp_i
816		integer :: neighborListSize
#	Line 658 | Line 818 | contains
818		integer :: localError
819		integer :: propPack_i, propPack_j
820		integer :: loopStart, loopEnd, loop
821	<	integer :: iMap
822	<	real(kind=dp) :: listSkin = 1.0
821	>	integer :: iHash
822	>	integer :: i1
823	>
824
825		!! initialize local variables
826
#	Line 723 | Line 884 | contains
884		! (but only on the first time through):
885		if (loop .eq. loopStart) then
886		#ifdef IS_MPI
887	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
887	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
888		update_nlist)
889		#else
890	<	call checkNeighborList(nGroups, q_group, listSkin, &
890	>	call checkNeighborList(nGroups, q_group, skinThickness, &
891		update_nlist)
892		#endif
893		endif
#	Line 750 | Line 911 | contains
911		#endif
912		outer: do i = istart, iend
913
753	–	#ifdef IS_MPI
754	–	me_i = atid_row(i)
755	–	#else
756	–	me_i = atid(i)
757	–	#endif
758	–
914		if (update_nlist) point(i) = nlist + 1
915
916		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 790 | Line 945 | contains
945		me_j = atid(j)
946		call get_interatomic_vector(q_group(:,i), &
947		q_group(:,j), d_grp, rgrpsq)
948	<	#endif
948	>	#endif
949
950	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
950	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
951		if (update_nlist) then
952		nlist = nlist + 1
953
#	Line 812 | Line 967 | contains
967
968		list(nlist) = j
969		endif
970	+
971
972	<	if (loop .eq. PAIR_LOOP) then
973	<	vij = 0.0d0
818	<	fij(1:3) = 0.0d0
819	<	endif
972	>
973	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
974
975	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
976	<	in_switching_region)
977	<
978	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
979	<
980	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
981	<
982	<	atom1 = groupListRow(ia)
983	<
984	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
985	<
986	<	atom2 = groupListCol(jb)
987	<
988	<	if (skipThisPair(atom1, atom2)) cycle inner
989	<
990	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
991	<	d_atm(1:3) = d_grp(1:3)
992	<	ratmsq = rgrpsq
993	<	else
975	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
976	>	if (loop .eq. PAIR_LOOP) then
977	>	vij = 0.0d0
978	>	fij(1:3) = 0.0d0
979	>	endif
980	>
981	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
982	>	group_switch, in_switching_region)
983	>
984	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
985	>
986	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
987	>
988	>	atom1 = groupListRow(ia)
989	>
990	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
991	>
992	>	atom2 = groupListCol(jb)
993	>
994	>	if (skipThisPair(atom1, atom2))  cycle inner
995	>
996	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
997	>	d_atm(1:3) = d_grp(1:3)
998	>	ratmsq = rgrpsq
999	>	else
1000		#ifdef IS_MPI
1001	<	call get_interatomic_vector(q_Row(:,atom1), &
1002	<	q_Col(:,atom2), d_atm, ratmsq)
1001	>	call get_interatomic_vector(q_Row(:,atom1), &
1002	>	q_Col(:,atom2), d_atm, ratmsq)
1003		#else
1004	<	call get_interatomic_vector(q(:,atom1), &
1005	<	q(:,atom2), d_atm, ratmsq)
1004	>	call get_interatomic_vector(q(:,atom1), &
1005	>	q(:,atom2), d_atm, ratmsq)
1006		#endif
1007	<	endif
1008	<
1009	<	if (loop .eq. PREPAIR_LOOP) then
1007	>	endif
1008	>
1009	>	if (loop .eq. PREPAIR_LOOP) then
1010		#ifdef IS_MPI
1011	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	<	rgrpsq, d_grp, do_pot, do_stress, &
1013	<	eFrame, A, f, t, pot_local)
1011	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1013	>	eFrame, A, f, t, pot_local)
1014		#else
1015	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	<	rgrpsq, d_grp, do_pot, do_stress, &
1017	<	eFrame, A, f, t, pot)
1015	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1017	>	eFrame, A, f, t, pot)
1018		#endif
1019	<	else
1019	>	else
1020		#ifdef IS_MPI
1021	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	<	do_pot, &
1023	<	eFrame, A, f, t, pot_local, vpair, fpair)
1021	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1023	>	fpair, d_grp, rgrp, rCut)
1024		#else
1025	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	<	do_pot,  &
1027	<	eFrame, A, f, t, pot, vpair, fpair)
1025	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1027	>	d_grp, rgrp, rCut)
1028		#endif
1029	+	vij = vij + vpair
1030	+	fij(1:3) = fij(1:3) + fpair(1:3)
1031	+	endif
1032	+	enddo inner
1033	+	enddo
1034
1035	<	vij = vij + vpair
1036	<	fij(1:3) = fij(1:3) + fpair(1:3)
1037	<	endif
1038	<	enddo inner
1039	<	enddo
1040	<
1041	<	if (loop .eq. PAIR_LOOP) then
1042	<	if (in_switching_region) then
1043	<	swderiv = vij*dswdr/rgrp
1044	<	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)
1035	>	if (loop .eq. PAIR_LOOP) then
1036	>	if (in_switching_region) then
1037	>	swderiv = vij*dswdr/rgrp
1038	>	fij(1) = fij(1) + swderiv*d_grp(1)
1039	>	fij(2) = fij(2) + swderiv*d_grp(2)
1040	>	fij(3) = fij(3) + swderiv*d_grp(3)
1041	>
1042	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1043	>	atom1=groupListRow(ia)
1044	>	mf = mfactRow(atom1)
1045		#ifdef IS_MPI
1046	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1047	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1048	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1046	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1047	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1048	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1049		#else
1050	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1051	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1052	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1050	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1051	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1052	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1053		#endif
1054	<	enddo
1055	<
1056	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1057	<	atom2=groupListCol(jb)
1058	<	mf = mfactCol(atom2)
1054	>	enddo
1055	>
1056	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1057	>	atom2=groupListCol(jb)
1058	>	mf = mfactCol(atom2)
1059		#ifdef IS_MPI
1060	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1061	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1062	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1060	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1061	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1062	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1063		#else
1064	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1065	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1066	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1064	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1065	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1066	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1067		#endif
1068	<	enddo
1069	<	endif
1068	>	enddo
1069	>	endif
1070
1071	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1072	<	endif
1073	<	end if
1071	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1072	>	endif
1073	>	endif
1074	>	endif
1075		enddo
1076	+
1077		enddo outer
1078
1079		if (update_nlist) then
#	Line 972 | Line 1133 | contains
1133
1134		if (do_pot) then
1135		! scatter/gather pot_row into the members of my column
1136	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1137	<
1136	>	do i = 1,LR_POT_TYPES
1137	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1138	>	end do
1139		! scatter/gather pot_local into all other procs
1140		! add resultant to get total pot
1141		do i = 1, nlocal
1142	<	pot_local = pot_local + pot_Temp(i)
1142	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1143	>	+ pot_Temp(1:LR_POT_TYPES,i)
1144		enddo
1145
1146		pot_Temp = 0.0_DP
1147	<
1148	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1147	>	do i = 1,LR_POT_TYPES
1148	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1149	>	end do
1150		do i = 1, nlocal
1151	<	pot_local = pot_local + pot_Temp(i)
1151	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1152	>	+ pot_Temp(1:LR_POT_TYPES,i)
1153		enddo
1154
1155		endif
1156		#endif
1157
1158	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1158	>	if (SIM_requires_postpair_calc) then
1159	>	do i = 1, nlocal
1160	>
1161	>	! we loop only over the local atoms, so we don't need row and column
1162	>	! lookups for the types
1163	>
1164	>	me_i = atid(i)
1165	>
1166	>	! is the atom electrostatic?  See if it would have an
1167	>	! electrostatic interaction with itself
1168	>	iHash = InteractionHash(me_i,me_i)
1169
1170	<	if (FF_uses_RF .and. SIM_uses_RF) then
996	<
1170	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1171		#ifdef IS_MPI
1172	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1173	<	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)
1172	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1173	>	t, do_pot)
1174		#else
1175	<	me_i = atid(i)
1175	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1176	>	t, do_pot)
1177		#endif
1178	<	iMap = InteractionHash(me_i,me_j)
1178	>	endif
1179	>
1180	>
1181	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1182
1183	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1184	<
1185	<	mu_i = getDipoleMoment(me_i)
1186	<
1187	<	!! The reaction field needs to include a self contribution
1188	<	!! to the field:
1189	<	call accumulate_self_rf(i, mu_i, eFrame)
1190	<	!! Get the reaction field contribution to the
1191	<	!! potential and torques:
1192	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1183	>	! loop over the excludes to accumulate RF stuff we've
1184	>	! left out of the normal pair loop
1185	>
1186	>	do i1 = 1, nSkipsForAtom(i)
1187	>	j = skipsForAtom(i, i1)
1188	>
1189	>	! prevent overcounting of the skips
1190	>	if (i.lt.j) then
1191	>	call get_interatomic_vector(q(:,i), &
1192	>	q(:,j), d_atm, ratmsq)
1193	>	rVal = dsqrt(ratmsq)
1194	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1195	>	in_switching_region)
1196		#ifdef IS_MPI
1197	<	pot_local = pot_local + rfpot
1197	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1198	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1199		#else
1200	<	pot = pot + rfpot
1201	<
1200	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1201	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1202		#endif
1203	<	endif
1204	<	enddo
1205	<	endif
1203	>	endif
1204	>	enddo
1205	>	endif
1206	>	enddo
1207		endif
1208	<
1036	<
1208	>
1209		#ifdef IS_MPI
1210	<
1210	>
1211		if (do_pot) then
1212	<	pot = pot + pot_local
1213	<	!! 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...
1212	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1213	>	mpi_comm_world,mpi_err)
1214		endif
1215	<
1215	>
1216		if (do_stress) then
1217		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1218		mpi_comm_world,mpi_err)
1219		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1220		mpi_comm_world,mpi_err)
1221		endif
1222	<
1222	>
1223		#else
1224	<
1224	>
1225		if (do_stress) then
1226		tau = tau_Temp
1227		virial = virial_Temp
1228		endif
1229	<
1229	>
1230		#endif
1231	<
1231	>
1232		end subroutine do_force_loop
1233
1234		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1235	<	eFrame, A, f, t, pot, vpair, fpair)
1235	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1236
1237	<	real( kind = dp ) :: pot, vpair, sw
1237	>	real( kind = dp ) :: vpair, sw
1238	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1239		real( kind = dp ), dimension(3) :: fpair
1240		real( kind = dp ), dimension(nLocal)   :: mfact
1241		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1074 | Line 1246 | contains
1246		logical, intent(inout) :: do_pot
1247		integer, intent(in) :: i, j
1248		real ( kind = dp ), intent(inout) :: rijsq
1249	<	real ( kind = dp )                :: r
1249	>	real ( kind = dp ), intent(inout) :: r_grp
1250		real ( kind = dp ), intent(inout) :: d(3)
1251	<	real ( kind = dp ) :: ebalance
1251	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1252	>	real ( kind = dp ), intent(inout) :: rCut
1253	>	real ( kind = dp ) :: r
1254		integer :: me_i, me_j
1255
1256	<	integer :: iMap
1256	>	integer :: iHash
1257
1258		r = sqrt(rijsq)
1259		vpair = 0.0d0
#	Line 1092 | Line 1266 | contains
1266		me_i = atid(i)
1267		me_j = atid(j)
1268		#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)
1269
1270	<	if (FF_uses_RF .and. SIM_uses_RF) then
1271	<
1272	<	! CHECK ME (RF needs to know about all electrostatic types)
1273	<	call accumulate_rf(i, j, r, eFrame, sw)
1274	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1111	<	endif
1112	<
1270	>	iHash = InteractionHash(me_i, me_j)
1271	>
1272	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1273	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1274	>	pot(VDW_POT), f, do_pot)
1275		endif
1276	<
1277	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1276	>
1277	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1278	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1279	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1280	>	endif
1281	>
1282	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1283		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1284	<	pot, A, f, t, do_pot)
1284	>	pot(HB_POT), A, f, t, do_pot)
1285		endif
1286	<
1287	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1286	>
1287	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1288		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1289	<	pot, A, f, t, do_pot)
1289	>	pot(HB_POT), A, f, t, do_pot)
1290		endif
1291	<
1292	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1291	>
1292	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1293		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1294	<	pot, A, f, t, do_pot)
1294	>	pot(VDW_POT), A, f, t, do_pot)
1295		endif
1296
1297	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1298	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1299	<	!           pot, A, f, t, do_pot)
1297	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1298	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1299	>	pot(VDW_POT), A, f, t, do_pot)
1300		endif
1301	<
1302	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1303	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1304	<	do_pot)
1301	>
1302	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1303	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1304	>	pot(METALLIC_POT), f, do_pot)
1305		endif
1306	<
1307	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1306	>
1307	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1308		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1309	<	pot, A, f, t, do_pot)
1309	>	pot(VDW_POT), A, f, t, do_pot)
1310		endif
1311	<
1312	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1311	>
1312	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1313		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1314	<	pot, A, f, t, do_pot)
1314	>	pot(VDW_POT), A, f, t, do_pot)
1315		endif
1316	+
1317	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1318	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1319	+	pot(METALLIC_POT), f, do_pot)
1320	+	endif
1321	+
1322
1323	+
1324		end subroutine do_pair
1325
1326	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1326	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1327		do_pot, do_stress, eFrame, A, f, t, pot)
1328
1329	<	real( kind = dp ) :: pot, sw
1329	>	real( kind = dp ) :: sw
1330	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1331		real( kind = dp ), dimension(9,nLocal) :: eFrame
1332		real (kind=dp), dimension(9,nLocal) :: A
1333		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1160 | Line 1335 | contains
1335
1336		logical, intent(inout) :: do_pot, do_stress
1337		integer, intent(in) :: i, j
1338	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1338	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1339		real ( kind = dp )                :: r, rc
1340		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1341
1342	<	integer :: me_i, me_j, iMap
1342	>	integer :: me_i, me_j, iHash
1343
1344	+	r = sqrt(rijsq)
1345	+
1346		#ifdef IS_MPI
1347		me_i = atid_row(i)
1348		me_j = atid_col(j)
#	Line 1174 | Line 1351 | contains
1351		me_j = atid(j)
1352		#endif
1353
1354	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1354	>	iHash = InteractionHash(me_i, me_j)
1355
1356	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1357	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1356	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1357	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1358	>	endif
1359	>
1360	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1361	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1362		endif
1363
1364		end subroutine do_prepair
#	Line 1185 | Line 1366 | contains
1366
1367		subroutine do_preforce(nlocal,pot)
1368		integer :: nlocal
1369	<	real( kind = dp ) :: pot
1369	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1370
1371		if (FF_uses_EAM .and. SIM_uses_EAM) then
1372	<	call calc_EAM_preforce_Frho(nlocal,pot)
1372	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1373		endif
1374	+	if (FF_uses_SC .and. SIM_uses_SC) then
1375	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1376	+	endif
1377
1378
1379		end subroutine do_preforce
#	Line 1274 | Line 1458 | contains
1458		pot_Col = 0.0_dp
1459		pot_Temp = 0.0_dp
1460
1277	–	rf_Row = 0.0_dp
1278	–	rf_Col = 0.0_dp
1279	–	rf_Temp = 0.0_dp
1280	–
1461		#endif
1462
1463		if (FF_uses_EAM .and. SIM_uses_EAM) then
1464		call clean_EAM()
1465		endif
1466
1287	–	rf = 0.0_dp
1467		tau_Temp = 0.0_dp
1468		virial_Temp = 0.0_dp
1469		end subroutine zero_work_arrays
#	Line 1373 | Line 1552 | contains
1552
1553		function FF_UsesDirectionalAtoms() result(doesit)
1554		logical :: doesit
1555	<	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
1555	>	doesit = FF_uses_DirectionalAtoms
1556		end function FF_UsesDirectionalAtoms
1557
1558		function FF_RequiresPrepairCalc() result(doesit)
1559		logical :: doesit
1560	<	doesit = FF_uses_EAM
1560	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1561	>	.or. FF_uses_MEAM
1562		end function FF_RequiresPrepairCalc
1563
1386	–	function FF_RequiresPostpairCalc() result(doesit)
1387	–	logical :: doesit
1388	–	doesit = FF_uses_RF
1389	–	end function FF_RequiresPostpairCalc
1390	–
1564		#ifdef PROFILE
1565		function getforcetime() result(totalforcetime)
1566		real(kind=dp) :: totalforcetime

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