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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 2530 by chuckv, Fri Dec 30 00:18:28 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 1.72 2005-12-30 00:18:28 chuckv Exp $, $Date: 2005-12-30 00:18:28 $, $Name: not supported by cvs2svn $, $Revision: 1.72 $
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 :: i_is_SC
285	>	logical :: GtypeFound
286
287	<	integer :: iMap
288	<	integer :: map_i,map_j
289	<	real(kind=dp) :: thisRCut = 0.0_dp
290	<	real(kind=dp) :: actualCutoff = 0.0_dp
291	<	integer, intent(out) :: stat
292	<	integer :: nAtypes
293	<	integer :: myStatus
287	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
288	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
289	>	integer :: nGroupsInRow
290	>	integer :: nGroupsInCol
291	>	integer :: nGroupTypesRow,nGroupTypesCol
292	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
293	>	real(kind=dp) :: biggestAtypeCutoff
294
295	<	stat = 0
296	<	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
295	>	if (.not. haveInteractionHash) then
296	>	call createInteractionHash()
297		endif
298	<
298	>	#ifdef IS_MPI
299	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
300	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
301	>	#endif
302		nAtypes = getSize(atypes)
303	<	!! If we pass a default rcut, set all atypes to that cutoff distance
304	<	if(present(defaultRList)) then
305	<	InteractionMap(:,:)%rCut = defaultRCut
306	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
307	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
308	<	haveRlist = .true.
309	<	return
310	<	end if
311	<
312	<	do map_i = 1,nAtypes
313	<	do map_j = map_i,nAtypes
314	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
315	<
316	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
317	<	! thisRCut = getLJCutOff(map_i,map_j)
318	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
303	>	! Set all of the initial cutoffs to zero.
304	>	atypeMaxCutoff = 0.0_dp
305	>	do i = 1, nAtypes
306	>	if (SimHasAtype(i)) then
307	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
308	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
309	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
310	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
311	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
312	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
313	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
314	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
315	>
316	>	if (haveDefaultCutoffs) then
317	>	atypeMaxCutoff(i) = defaultRcut
318	>	else
319	>	if (i_is_LJ) then
320	>	thisRcut = getSigma(i) * 2.5_dp
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_Elect) then
324	>	thisRcut = defaultRcut
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_Sticky) then
328	>	thisRcut = getStickyCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_StickyP) then
332	>	thisRcut = getStickyPowerCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_GB) then
336	>	thisRcut = getGayBerneCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	if (i_is_EAM) then
340	>	thisRcut = getEAMCut(i)
341	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
342	>	endif
343	>	if (i_is_Shape) then
344	>	thisRcut = getShapeCut(i)
345	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346	>	endif
347	>	if (i_is_SC) then
348	>	thisRcut = getSCCut(i)
349	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	>	endif
351		endif
352	<
353	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
354	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
315	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
352	>
353	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
354	>	biggestAtypeCutoff = atypeMaxCutoff(i)
355		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
356
357	<	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
358	<	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
359	<	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
360	<	end do
361	<	end do
362	<	! now the groups
357	>	endif
358	>	enddo
359	>
360	>	istart = 1
361	>	jstart = 1
362	>	#ifdef IS_MPI
363	>	iend = nGroupsInRow
364	>	jend = nGroupsInCol
365	>	#else
366	>	iend = nGroups
367	>	jend = nGroups
368	>	#endif
369	>
370	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
371	>	if(.not.allocated(groupToGtypeRow)) then
372	>	!  allocate(groupToGtype(iend))
373	>	allocate(groupToGtypeRow(iend))
374	>	else
375	>	deallocate(groupToGtypeRow)
376	>	allocate(groupToGtypeRow(iend))
377	>	endif
378	>	if(.not.allocated(groupMaxCutoffRow)) then
379	>	allocate(groupMaxCutoffRow(iend))
380	>	else
381	>	deallocate(groupMaxCutoffRow)
382	>	allocate(groupMaxCutoffRow(iend))
383	>	end if
384
385	+	if(.not.allocated(gtypeMaxCutoffRow)) then
386	+	allocate(gtypeMaxCutoffRow(iend))
387	+	else
388	+	deallocate(gtypeMaxCutoffRow)
389	+	allocate(gtypeMaxCutoffRow(iend))
390	+	endif
391
392
393	<	haveRlist = .true.
394	<	end subroutine createGroupCutoffs
393	>	#ifdef IS_MPI
394	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
395	>	if(.not.associated(groupToGtypeCol)) then
396	>	allocate(groupToGtypeCol(jend))
397	>	else
398	>	deallocate(groupToGtypeCol)
399	>	allocate(groupToGtypeCol(jend))
400	>	end if
401
402	<	subroutine setSimVariables()
403	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
404	<	SIM_uses_LennardJones = SimUsesLennardJones()
405	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
406	<	SIM_uses_Charges = SimUsesCharges()
407	<	SIM_uses_Dipoles = SimUsesDipoles()
408	<	SIM_uses_Sticky = SimUsesSticky()
409	<	SIM_uses_StickyPower = SimUsesStickyPower()
410	<	SIM_uses_GayBerne = SimUsesGayBerne()
411	<	SIM_uses_EAM = SimUsesEAM()
412	<	SIM_uses_Shapes = SimUsesShapes()
413	<	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()
402	>	if(.not.associated(groupToGtypeCol)) then
403	>	allocate(groupToGtypeCol(jend))
404	>	else
405	>	deallocate(groupToGtypeCol)
406	>	allocate(groupToGtypeCol(jend))
407	>	end if
408	>	if(.not.associated(gtypeMaxCutoffCol)) then
409	>	allocate(gtypeMaxCutoffCol(jend))
410	>	else
411	>	deallocate(gtypeMaxCutoffCol)
412	>	allocate(gtypeMaxCutoffCol(jend))
413	>	end if
414
415	<	haveSIMvariables = .true.
415	>	groupMaxCutoffCol = 0.0_dp
416	>	gtypeMaxCutoffCol = 0.0_dp
417
418	<	return
419	<	end subroutine setSimVariables
418	>	#endif
419	>	groupMaxCutoffRow = 0.0_dp
420	>	gtypeMaxCutoffRow = 0.0_dp
421
422	+
423	+	!! first we do a single loop over the cutoff groups to find the
424	+	!! largest cutoff for any atypes present in this group.  We also
425	+	!! create gtypes at this point.
426	+
427	+	tol = 1.0d-6
428	+	nGroupTypesRow = 0
429	+
430	+	do i = istart, iend
431	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
432	+	groupMaxCutoffRow(i) = 0.0_dp
433	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
434	+	atom1 = groupListRow(ia)
435	+	#ifdef IS_MPI
436	+	me_i = atid_row(atom1)
437	+	#else
438	+	me_i = atid(atom1)
439	+	#endif
440	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
441	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
442	+	endif
443	+	enddo
444	+	if (nGroupTypesRow.eq.0) then
445	+	nGroupTypesRow = nGroupTypesRow + 1
446	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
447	+	groupToGtypeRow(i) = nGroupTypesRow
448	+	else
449	+	GtypeFound = .false.
450	+	do g = 1, nGroupTypesRow
451	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
452	+	groupToGtypeRow(i) = g
453	+	GtypeFound = .true.
454	+	endif
455	+	enddo
456	+	if (.not.GtypeFound) then
457	+	nGroupTypesRow = nGroupTypesRow + 1
458	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
459	+	groupToGtypeRow(i) = nGroupTypesRow
460	+	endif
461	+	endif
462	+	enddo
463	+
464	+	#ifdef IS_MPI
465	+	do j = jstart, jend
466	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
467	+	groupMaxCutoffCol(j) = 0.0_dp
468	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
469	+	atom1 = groupListCol(ja)
470	+
471	+	me_j = atid_col(atom1)
472	+
473	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
474	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
475	+	endif
476	+	enddo
477	+
478	+	if (nGroupTypesCol.eq.0) then
479	+	nGroupTypesCol = nGroupTypesCol + 1
480	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
481	+	groupToGtypeCol(j) = nGroupTypesCol
482	+	else
483	+	GtypeFound = .false.
484	+	do g = 1, nGroupTypesCol
485	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
486	+	groupToGtypeCol(j) = g
487	+	GtypeFound = .true.
488	+	endif
489	+	enddo
490	+	if (.not.GtypeFound) then
491	+	nGroupTypesCol = nGroupTypesCol + 1
492	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
493	+	groupToGtypeCol(j) = nGroupTypesCol
494	+	endif
495	+	endif
496	+	enddo
497	+
498	+	#else
499	+	! Set pointers to information we just found
500	+	nGroupTypesCol = nGroupTypesRow
501	+	groupToGtypeCol => groupToGtypeRow
502	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
503	+	groupMaxCutoffCol => groupMaxCutoffRow
504	+	#endif
505	+
506	+	!! allocate the gtypeCutoffMap here.
507	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
508	+	!! then we do a double loop over all the group TYPES to find the cutoff
509	+	!! map between groups of two types
510	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
511	+
512	+	do i = 1, nGroupTypesRow
513	+	do j = 1, nGroupTypesCol
514	+
515	+	select case(cutoffPolicy)
516	+	case(TRADITIONAL_CUTOFF_POLICY)
517	+	thisRcut = tradRcut
518	+	case(MIX_CUTOFF_POLICY)
519	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
520	+	case(MAX_CUTOFF_POLICY)
521	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
522	+	case default
523	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
524	+	return
525	+	end select
526	+	gtypeCutoffMap(i,j)%rcut = thisRcut
527	+
528	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
529	+
530	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
531	+
532	+	if (.not.haveSkinThickness) then
533	+	skinThickness = 1.0_dp
534	+	endif
535	+
536	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
537	+
538	+	! sanity check
539	+
540	+	if (haveDefaultCutoffs) then
541	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
542	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
543	+	endif
544	+	endif
545	+	enddo
546	+	enddo
547	+
548	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
549	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
550	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
551	+	#ifdef IS_MPI
552	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
553	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
554	+	#endif
555	+	groupMaxCutoffCol => null()
556	+	gtypeMaxCutoffCol => null()
557	+
558	+	haveGtypeCutoffMap = .true.
559	+	end subroutine createGtypeCutoffMap
560	+
561	+	subroutine setCutoffs(defRcut, defRsw)
562	+
563	+	real(kind=dp),intent(in) :: defRcut, defRsw
564	+	character(len = statusMsgSize) :: errMsg
565	+	integer :: localError
566	+
567	+	defaultRcut = defRcut
568	+	defaultRsw = defRsw
569	+
570	+	defaultDoShift = .false.
571	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
572	+
573	+	write(errMsg, *) &
574	+	'cutoffRadius and switchingRadius are set to the same', newline &
575	+	// tab, 'value.  OOPSE will use shifted ', newline &
576	+	// tab, 'potentials instead of switching functions.'
577	+
578	+	call handleInfo("setCutoffs", errMsg)
579	+
580	+	defaultDoShift = .true.
581	+
582	+	endif
583	+
584	+	localError = 0
585	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
586	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
587	+	call setCutoffEAM( defaultRcut, localError)
588	+	if (localError /= 0) then
589	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
590	+	call handleError("setCutoffs", errMsg)
591	+	end if
592	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
593	+
594	+	haveDefaultCutoffs = .true.
595	+	haveGtypeCutoffMap = .false.
596	+	end subroutine setCutoffs
597	+
598	+	subroutine cWasLame()
599	+
600	+	VisitCutoffsAfterComputing = .true.
601	+	return
602	+
603	+	end subroutine cWasLame
604	+
605	+	subroutine setCutoffPolicy(cutPolicy)
606	+
607	+	integer, intent(in) :: cutPolicy
608	+
609	+	cutoffPolicy = cutPolicy
610	+	haveCutoffPolicy = .true.
611	+	haveGtypeCutoffMap = .false.
612	+
613	+	end subroutine setCutoffPolicy
614	+
615	+	subroutine setElectrostaticMethod( thisESM )
616	+
617	+	integer, intent(in) :: thisESM
618	+
619	+	electrostaticSummationMethod = thisESM
620	+	haveElectrostaticSummationMethod = .true.
621	+
622	+	end subroutine setElectrostaticMethod
623	+
624	+	subroutine setSkinThickness( thisSkin )
625	+
626	+	real(kind=dp), intent(in) :: thisSkin
627	+
628	+	skinThickness = thisSkin
629	+	haveSkinThickness = .true.
630	+	haveGtypeCutoffMap = .false.
631	+
632	+	end subroutine setSkinThickness
633	+
634	+	subroutine setSimVariables()
635	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
636	+	SIM_uses_EAM = SimUsesEAM()
637	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
638	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
639	+	SIM_uses_PBC = SimUsesPBC()
640	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646		subroutine doReadyCheck(error)
647		integer, intent(out) :: error
648
#	Line 394 | Line 650 | contains
650
651		error = 0
652
653	<	if (.not. haveInteractionMap) then
654	<
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
653	>	if (.not. haveInteractionHash) then
654	>	call createInteractionHash()
655		endif
656
657	+	if (.not. haveGtypeCutoffMap) then
658	+	call createGtypeCutoffMap()
659	+	endif
660	+
661	+
662	+	if (VisitCutoffsAfterComputing) then
663	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664	+	endif
665	+
666	+
667		if (.not. haveSIMvariables) then
668		call setSimVariables()
669		endif
670
671	<	if (.not. haveRlist) then
672	<	write(default_error, *) 'rList has not been set in doForces!'
673	<	error = -1
674	<	return
675	<	endif
671	>	!  if (.not. haveRlist) then
672	>	!     write(default_error, *) 'rList has not been set in doForces!'
673	>	!     error = -1
674	>	!     return
675	>	!  endif
676
677		if (.not. haveNeighborList) then
678		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 439 | Line 697 | contains
697		end subroutine doReadyCheck
698
699
700	<	subroutine init_FF(use_RF_c, thisStat)
700	>	subroutine init_FF(thisStat)
701
444	–	logical, intent(in) :: use_RF_c
445	–
702		integer, intent(out) :: thisStat
703		integer :: my_status, nMatches
704		integer, pointer :: MatchList(:) => null()
449	–	real(kind=dp) :: rcut, rrf, rt, dielect
705
706		!! assume things are copacetic, unless they aren't
707		thisStat = 0
708
454	–	!! Fortran's version of a cast:
455	–	FF_uses_RF = use_RF_c
456	–
709		!! init_FF is called *after* all of the atom types have been
710		!! defined in atype_module using the new_atype subroutine.
711		!!
#	Line 461 | Line 713 | contains
713		!! interactions are used by the force field.
714
715		FF_uses_DirectionalAtoms = .false.
464	–	FF_uses_LennardJones = .false.
465	–	FF_uses_Electrostatics = .false.
466	–	FF_uses_Charges = .false.
716		FF_uses_Dipoles = .false.
468	–	FF_uses_Sticky = .false.
469	–	FF_uses_StickyPower = .false.
717		FF_uses_GayBerne = .false.
718		FF_uses_EAM = .false.
472	–	FF_uses_Shapes = .false.
473	–	FF_uses_FLARB = .false.
719
720		call getMatchingElementList(atypes, "is_Directional", .true., &
721		nMatches, MatchList)
722		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
723
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	–
724		call getMatchingElementList(atypes, "is_Dipole", .true., &
725		nMatches, MatchList)
726	<	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
726	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
727
728		call getMatchingElementList(atypes, "is_GayBerne", .true., &
729		nMatches, MatchList)
730	<	if (nMatches .gt. 0) then
529	<	FF_uses_GayBerne = .true.
530	<	FF_uses_DirectionalAtoms = .true.
531	<	endif
730	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
731
732		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
733		if (nMatches .gt. 0) FF_uses_EAM = .true.
734
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
735
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)
736		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
737
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	–
738		if (FF_uses_EAM) then
739		call init_EAM_FF(my_status)
740		if (my_status /= 0) then
#	Line 583 | Line 745 | contains
745		end if
746		endif
747
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	–
748		if (.not. haveNeighborList) then
749		!! Create neighbor lists
750		call expandNeighborList(nLocal, my_status)
#	Line 628 | Line 778 | contains
778
779		!! Stress Tensor
780		real( kind = dp), dimension(9) :: tau
781	<	real ( kind = dp ) :: pot
781	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
782		logical ( kind = 2) :: do_pot_c, do_stress_c
783		logical :: do_pot
784		logical :: do_stress
785		logical :: in_switching_region
786		#ifdef IS_MPI
787	<	real( kind = DP ) :: pot_local
787	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
788		integer :: nAtomsInRow
789		integer :: nAtomsInCol
790		integer :: nprocs
#	Line 649 | Line 799 | contains
799		integer :: nlist
800		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
801		real( kind = DP ) :: sw, dswdr, swderiv, mf
802	+	real( kind = DP ) :: rVal
803		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
804		real(kind=dp) :: rfpot, mu_i, virial
805	+	real(kind=dp):: rCut
806		integer :: me_i, me_j, n_in_i, n_in_j
807		logical :: is_dp_i
808		integer :: neighborListSize
#	Line 658 | Line 810 | contains
810		integer :: localError
811		integer :: propPack_i, propPack_j
812		integer :: loopStart, loopEnd, loop
813	<	integer :: iMap
814	<	real(kind=dp) :: listSkin = 1.0
813	>	integer :: iHash
814	>	integer :: i1
815	>
816
817		!! initialize local variables
818
#	Line 723 | Line 876 | contains
876		! (but only on the first time through):
877		if (loop .eq. loopStart) then
878		#ifdef IS_MPI
879	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
879	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
880		update_nlist)
881		#else
882	<	call checkNeighborList(nGroups, q_group, listSkin, &
882	>	call checkNeighborList(nGroups, q_group, skinThickness, &
883		update_nlist)
884		#endif
885		endif
#	Line 750 | Line 903 | contains
903		#endif
904		outer: do i = istart, iend
905
753	–	#ifdef IS_MPI
754	–	me_i = atid_row(i)
755	–	#else
756	–	me_i = atid(i)
757	–	#endif
758	–
906		if (update_nlist) point(i) = nlist + 1
907
908		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 790 | Line 937 | contains
937		me_j = atid(j)
938		call get_interatomic_vector(q_group(:,i), &
939		q_group(:,j), d_grp, rgrpsq)
940	<	#endif
940	>	#endif
941
942	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
942	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
943		if (update_nlist) then
944		nlist = nlist + 1
945
#	Line 812 | Line 959 | contains
959
960		list(nlist) = j
961		endif
962	+
963
964	<	if (loop .eq. PAIR_LOOP) then
965	<	vij = 0.0d0
818	<	fij(1:3) = 0.0d0
819	<	endif
964	>
965	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
966
967	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
968	<	in_switching_region)
969	<
970	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
971	<
972	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
973	<
974	<	atom1 = groupListRow(ia)
975	<
976	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
977	<
978	<	atom2 = groupListCol(jb)
979	<
980	<	if (skipThisPair(atom1, atom2)) cycle inner
981	<
982	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
983	<	d_atm(1:3) = d_grp(1:3)
984	<	ratmsq = rgrpsq
985	<	else
967	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
968	>	if (loop .eq. PAIR_LOOP) then
969	>	vij = 0.0d0
970	>	fij(1:3) = 0.0d0
971	>	endif
972	>
973	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
974	>	group_switch, in_switching_region)
975	>
976	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
977	>
978	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
979	>
980	>	atom1 = groupListRow(ia)
981	>
982	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
983	>
984	>	atom2 = groupListCol(jb)
985	>
986	>	if (skipThisPair(atom1, atom2))  cycle inner
987	>
988	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
989	>	d_atm(1:3) = d_grp(1:3)
990	>	ratmsq = rgrpsq
991	>	else
992		#ifdef IS_MPI
993	<	call get_interatomic_vector(q_Row(:,atom1), &
994	<	q_Col(:,atom2), d_atm, ratmsq)
993	>	call get_interatomic_vector(q_Row(:,atom1), &
994	>	q_Col(:,atom2), d_atm, ratmsq)
995		#else
996	<	call get_interatomic_vector(q(:,atom1), &
997	<	q(:,atom2), d_atm, ratmsq)
996	>	call get_interatomic_vector(q(:,atom1), &
997	>	q(:,atom2), d_atm, ratmsq)
998		#endif
999	<	endif
1000	<
1001	<	if (loop .eq. PREPAIR_LOOP) then
999	>	endif
1000	>
1001	>	if (loop .eq. PREPAIR_LOOP) then
1002		#ifdef IS_MPI
1003	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	<	rgrpsq, d_grp, do_pot, do_stress, &
1005	<	eFrame, A, f, t, pot_local)
1003	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1005	>	eFrame, A, f, t, pot_local)
1006		#else
1007	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	<	rgrpsq, d_grp, do_pot, do_stress, &
1009	<	eFrame, A, f, t, pot)
1007	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1009	>	eFrame, A, f, t, pot)
1010		#endif
1011	<	else
1011	>	else
1012		#ifdef IS_MPI
1013	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	<	do_pot, &
1015	<	eFrame, A, f, t, pot_local, vpair, fpair)
1013	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1015	>	fpair, d_grp, rgrp, rCut)
1016		#else
1017	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	<	do_pot,  &
1019	<	eFrame, A, f, t, pot, vpair, fpair)
1017	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1019	>	d_grp, rgrp, rCut)
1020		#endif
1021	+	vij = vij + vpair
1022	+	fij(1:3) = fij(1:3) + fpair(1:3)
1023	+	endif
1024	+	enddo inner
1025	+	enddo
1026
1027	<	vij = vij + vpair
1028	<	fij(1:3) = fij(1:3) + fpair(1:3)
1029	<	endif
1030	<	enddo inner
1031	<	enddo
1032	<
1033	<	if (loop .eq. PAIR_LOOP) then
1034	<	if (in_switching_region) then
1035	<	swderiv = vij*dswdr/rgrp
1036	<	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)
1027	>	if (loop .eq. PAIR_LOOP) then
1028	>	if (in_switching_region) then
1029	>	swderiv = vij*dswdr/rgrp
1030	>	fij(1) = fij(1) + swderiv*d_grp(1)
1031	>	fij(2) = fij(2) + swderiv*d_grp(2)
1032	>	fij(3) = fij(3) + swderiv*d_grp(3)
1033	>
1034	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1035	>	atom1=groupListRow(ia)
1036	>	mf = mfactRow(atom1)
1037		#ifdef IS_MPI
1038	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1039	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1040	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1038	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1039	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1040	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1041		#else
1042	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1043	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1044	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1042	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1043	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1044	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1045		#endif
1046	<	enddo
1047	<
1048	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1049	<	atom2=groupListCol(jb)
1050	<	mf = mfactCol(atom2)
1046	>	enddo
1047	>
1048	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1049	>	atom2=groupListCol(jb)
1050	>	mf = mfactCol(atom2)
1051		#ifdef IS_MPI
1052	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1053	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1054	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1052	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1053	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1054	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1055		#else
1056	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1057	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1058	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1056	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1057	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1058	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1059		#endif
1060	<	enddo
1061	<	endif
1060	>	enddo
1061	>	endif
1062
1063	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1063	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1064	>	endif
1065		endif
1066	<	end if
1066	>	endif
1067		enddo
1068	+
1069		enddo outer
1070
1071		if (update_nlist) then
#	Line 972 | Line 1125 | contains
1125
1126		if (do_pot) then
1127		! scatter/gather pot_row into the members of my column
1128	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1129	<
1128	>	do i = 1,LR_POT_TYPES
1129	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1130	>	end do
1131		! scatter/gather pot_local into all other procs
1132		! add resultant to get total pot
1133		do i = 1, nlocal
1134	<	pot_local = pot_local + pot_Temp(i)
1134	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1135	>	+ pot_Temp(1:LR_POT_TYPES,i)
1136		enddo
1137
1138		pot_Temp = 0.0_DP
1139	<
1140	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1139	>	do i = 1,LR_POT_TYPES
1140	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1141	>	end do
1142		do i = 1, nlocal
1143	<	pot_local = pot_local + pot_Temp(i)
1143	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1144	>	+ pot_Temp(1:LR_POT_TYPES,i)
1145		enddo
1146
1147		endif
1148		#endif
1149
1150	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1150	>	if (SIM_requires_postpair_calc) then
1151	>	do i = 1, nlocal
1152	>
1153	>	! we loop only over the local atoms, so we don't need row and column
1154	>	! lookups for the types
1155	>
1156	>	me_i = atid(i)
1157	>
1158	>	! is the atom electrostatic?  See if it would have an
1159	>	! electrostatic interaction with itself
1160	>	iHash = InteractionHash(me_i,me_i)
1161
1162	<	if (FF_uses_RF .and. SIM_uses_RF) then
996	<
1162	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1163		#ifdef IS_MPI
1164	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1165	<	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)
1164	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1165	>	t, do_pot)
1166		#else
1167	<	me_i = atid(i)
1167	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1168	>	t, do_pot)
1169		#endif
1170	<	iMap = InteractionHash(me_i,me_j)
1170	>	endif
1171	>
1172	>
1173	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1174
1175	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1176	<
1177	<	mu_i = getDipoleMoment(me_i)
1178	<
1179	<	!! The reaction field needs to include a self contribution
1180	<	!! to the field:
1181	<	call accumulate_self_rf(i, mu_i, eFrame)
1182	<	!! Get the reaction field contribution to the
1183	<	!! potential and torques:
1184	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1175	>	! loop over the excludes to accumulate RF stuff we've
1176	>	! left out of the normal pair loop
1177	>
1178	>	do i1 = 1, nSkipsForAtom(i)
1179	>	j = skipsForAtom(i, i1)
1180	>
1181	>	! prevent overcounting of the skips
1182	>	if (i.lt.j) then
1183	>	call get_interatomic_vector(q(:,i), &
1184	>	q(:,j), d_atm, ratmsq)
1185	>	rVal = dsqrt(ratmsq)
1186	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1187	>	in_switching_region)
1188		#ifdef IS_MPI
1189	<	pot_local = pot_local + rfpot
1189	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1190	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1191		#else
1192	<	pot = pot + rfpot
1193	<
1192	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1193	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1194		#endif
1195	<	endif
1196	<	enddo
1197	<	endif
1195	>	endif
1196	>	enddo
1197	>	endif
1198	>	enddo
1199		endif
1200	<
1036	<
1200	>
1201		#ifdef IS_MPI
1202	<
1202	>
1203		if (do_pot) then
1204	<	pot = pot + pot_local
1205	<	!! 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...
1204	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1205	>	mpi_comm_world,mpi_err)
1206		endif
1207	<
1207	>
1208		if (do_stress) then
1209		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1210		mpi_comm_world,mpi_err)
1211		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1212		mpi_comm_world,mpi_err)
1213		endif
1214	<
1214	>
1215		#else
1216	<
1216	>
1217		if (do_stress) then
1218		tau = tau_Temp
1219		virial = virial_Temp
1220		endif
1221	<
1221	>
1222		#endif
1223	<
1223	>
1224		end subroutine do_force_loop
1225
1226		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1227	<	eFrame, A, f, t, pot, vpair, fpair)
1227	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1228
1229	<	real( kind = dp ) :: pot, vpair, sw
1229	>	real( kind = dp ) :: vpair, sw
1230	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1231		real( kind = dp ), dimension(3) :: fpair
1232		real( kind = dp ), dimension(nLocal)   :: mfact
1233		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1074 | Line 1238 | contains
1238		logical, intent(inout) :: do_pot
1239		integer, intent(in) :: i, j
1240		real ( kind = dp ), intent(inout) :: rijsq
1241	<	real ( kind = dp )                :: r
1241	>	real ( kind = dp ), intent(inout) :: r_grp
1242		real ( kind = dp ), intent(inout) :: d(3)
1243	<	real ( kind = dp ) :: ebalance
1243	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1244	>	real ( kind = dp ), intent(inout) :: rCut
1245	>	real ( kind = dp ) :: r
1246		integer :: me_i, me_j
1247
1248	<	integer :: iMap
1248	>	integer :: iHash
1249
1250		r = sqrt(rijsq)
1251		vpair = 0.0d0
#	Line 1093 | Line 1259 | contains
1259		me_j = atid(j)
1260		#endif
1261
1262	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1263	<
1264	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1265	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1266	<	endif
1101	<
1102	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1103	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1104	<	pot, eFrame, f, t, do_pot)
1105	<
1106	<	if (FF_uses_RF .and. SIM_uses_RF) then
1107	<
1108	<	! CHECK ME (RF needs to know about all electrostatic types)
1109	<	call accumulate_rf(i, j, r, eFrame, sw)
1110	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1111	<	endif
1112	<
1262	>	iHash = InteractionHash(me_i, me_j)
1263	>
1264	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1265	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1266	>	pot(VDW_POT), f, do_pot)
1267		endif
1268	<
1269	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1268	>
1269	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1270	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1271	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1272	>	endif
1273	>
1274	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1275		call do_sticky_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, STICKYPOWER_PAIR).ne.0 ) then
1278	>
1279	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1280		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1281	<	pot, A, f, t, do_pot)
1281	>	pot(HB_POT), A, f, t, do_pot)
1282		endif
1283	<
1284	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1283	>
1284	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1285		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1286	<	pot, A, f, t, do_pot)
1286	>	pot(VDW_POT), A, f, t, do_pot)
1287		endif
1288
1289	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1290	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	<	!           pot, A, f, t, do_pot)
1289	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1290	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1291	>	pot(VDW_POT), A, f, t, do_pot)
1292		endif
1293	<
1294	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1295	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1296	<	do_pot)
1293	>
1294	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1295	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	>	pot(METALLIC_POT), f, do_pot)
1297		endif
1298	<
1299	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1298	>
1299	>	if ( iand(iHash, SHAPE_PAIR).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(iMap, SHAPE_LJ).ne.0 ) then
1303	>
1304	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1305		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1306	<	pot, A, f, t, do_pot)
1306	>	pot(VDW_POT), A, f, t, do_pot)
1307		endif
1308	+
1309	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1310	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1311	+	pot(METALLIC_POT), f, do_pot)
1312	+	endif
1313	+
1314
1315	+
1316		end subroutine do_pair
1317
1318	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1318	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1319		do_pot, do_stress, eFrame, A, f, t, pot)
1320
1321	<	real( kind = dp ) :: pot, sw
1321	>	real( kind = dp ) :: sw
1322	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1323		real( kind = dp ), dimension(9,nLocal) :: eFrame
1324		real (kind=dp), dimension(9,nLocal) :: A
1325		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1160 | Line 1327 | contains
1327
1328		logical, intent(inout) :: do_pot, do_stress
1329		integer, intent(in) :: i, j
1330	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1330	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1331		real ( kind = dp )                :: r, rc
1332		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1333
1334	<	integer :: me_i, me_j, iMap
1334	>	integer :: me_i, me_j, iHash
1335
1336	+	r = sqrt(rijsq)
1337	+
1338		#ifdef IS_MPI
1339		me_i = atid_row(i)
1340		me_j = atid_col(j)
#	Line 1174 | Line 1343 | contains
1343		me_j = atid(j)
1344		#endif
1345
1346	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1346	>	iHash = InteractionHash(me_i, me_j)
1347
1348	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1349	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1348	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1349	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1350		endif
1351	+
1352	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1353	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1354	+	endif
1355
1356		end subroutine do_prepair
1357
1358
1359		subroutine do_preforce(nlocal,pot)
1360		integer :: nlocal
1361	<	real( kind = dp ) :: pot
1361	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1362
1363		if (FF_uses_EAM .and. SIM_uses_EAM) then
1364	<	call calc_EAM_preforce_Frho(nlocal,pot)
1364	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1365		endif
1366	+	if (FF_uses_SC .and. SIM_uses_SC) then
1367	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1368	+	endif
1369
1370
1371		end subroutine do_preforce
#	Line 1274 | Line 1450 | contains
1450		pot_Col = 0.0_dp
1451		pot_Temp = 0.0_dp
1452
1277	–	rf_Row = 0.0_dp
1278	–	rf_Col = 0.0_dp
1279	–	rf_Temp = 0.0_dp
1280	–
1453		#endif
1454
1455		if (FF_uses_EAM .and. SIM_uses_EAM) then
1456		call clean_EAM()
1457		endif
1458
1287	–	rf = 0.0_dp
1459		tau_Temp = 0.0_dp
1460		virial_Temp = 0.0_dp
1461		end subroutine zero_work_arrays
#	Line 1373 | Line 1544 | contains
1544
1545		function FF_UsesDirectionalAtoms() result(doesit)
1546		logical :: doesit
1547	<	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
1547	>	doesit = FF_uses_DirectionalAtoms
1548		end function FF_UsesDirectionalAtoms
1549
1550		function FF_RequiresPrepairCalc() result(doesit)
1551		logical :: doesit
1552	<	doesit = FF_uses_EAM
1552	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1553	>	.or. FF_uses_MEAM
1554		end function FF_RequiresPrepairCalc
1555
1386	–	function FF_RequiresPostpairCalc() result(doesit)
1387	–	logical :: doesit
1388	–	doesit = FF_uses_RF
1389	–	end function FF_RequiresPostpairCalc
1390	–
1556		#ifdef PROFILE
1557		function getforcetime() result(totalforcetime)
1558		real(kind=dp) :: totalforcetime

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