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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2917 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
48	>	!! @version $Id: doForces.F90,v 1.84 2006-07-03 13:18:43 chrisfen Exp $, $Date: 2006-07-03 13:18:43 $, $Name: not supported by cvs2svn $, $Revision: 1.84 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 72 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	<	#include "UseTheForce/fSwitchingFunction.h"
75	>	#include "UseTheForce/fCutoffPolicy.h"
76		#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
81
81	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
84		logical, save :: haveSaneForceField = .false.
85	<	logical, save :: haveInteractionMap = .false.
85	>	logical, save :: haveInteractionHash = .false.
86	>	logical, save :: haveGtypeCutoffMap = .false.
87	>	logical, save :: haveDefaultCutoffs = .false.
88	>	logical, save :: haveSkinThickness = .false.
89	>	logical, save :: haveElectrostaticSummationMethod = .false.
90	>	logical, save :: haveCutoffPolicy = .false.
91	>	logical, save :: VisitCutoffsAfterComputing = .false.
92	>	logical, save :: do_box_dipole = .false.
93
94		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
95		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
96		logical, save :: FF_uses_GayBerne
97		logical, save :: FF_uses_EAM
98	<	logical, save :: FF_uses_Shapes
99	<	logical, save :: FF_uses_FLARB
100	<	logical, save :: FF_uses_RF
98	>	logical, save :: FF_uses_SC
99	>	logical, save :: FF_uses_MEAM
100	>
101
102		logical, save :: SIM_uses_DirectionalAtoms
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
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_Shapes
105	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
104	>	logical, save :: SIM_uses_SC
105	>	logical, save :: SIM_uses_MEAM
106		logical, save :: SIM_requires_postpair_calc
107		logical, save :: SIM_requires_prepair_calc
108		logical, save :: SIM_uses_PBC
117	–	logical, save :: SIM_uses_molecular_cutoffs
109
110	<	!!!GO AWAY---------
111	<	!!!!!real(kind=dp), save :: rlist, rlistsq
110	>	integer, save :: electrostaticSummationMethod
111	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
112
113	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
114	+	real(kind=dp), save :: skinThickness
115	+	logical, save :: defaultDoShift
116	+
117		public :: init_FF
118	+	public :: setCutoffs
119	+	public :: cWasLame
120	+	public :: setElectrostaticMethod
121	+	public :: setBoxDipole
122	+	public :: getBoxDipole
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
124	–	!  public :: setRlistDF
125	–	!public :: addInteraction
126	–	!public :: setInteractionHash
127	–	!public :: getInteractionHash
128	–	public :: createInteractionMap
129	–	public :: createRcuts
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 134 | Line 130 | module doForces
130		real :: forceTimeInitial, forceTimeFinal
131		integer :: nLoops
132		#endif
137	–
138	–	type, public :: Interaction
139	–	integer :: InteractionHash
140	–	real(kind=dp) :: rCut = 0.0_dp
141	–	real(kind=dp) :: rCutSq = 0.0_dp
142	–	real(kind=dp) :: rListSq = 0.0_dp
143	–	end type Interaction
133
134	<	type(Interaction), dimension(:,:),allocatable :: InteractionMap
135	<
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	<
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	>	real(kind=dp), dimension(3) :: boxDipole
154	>
155		contains
156
157	<
152	<	subroutine createInteractionMap(status)
157	>	subroutine createInteractionHash()
158		integer :: nAtypes
154	–	integer, intent(out) :: status
159		integer :: i
160		integer :: j
161	<	integer :: ihash
158	<	real(kind=dp) :: myRcut
161	>	integer :: iHash
162		!! Test Types
163		logical :: i_is_LJ
164		logical :: i_is_Elect
#	Line 164 | Line 167 | contains
167		logical :: i_is_GB
168		logical :: i_is_EAM
169		logical :: i_is_Shape
170	+	logical :: i_is_SC
171	+	logical :: i_is_MEAM
172		logical :: j_is_LJ
173		logical :: j_is_Elect
174		logical :: j_is_Sticky
#	Line 171 | Line 176 | contains
176		logical :: j_is_GB
177		logical :: j_is_EAM
178		logical :: j_is_Shape
179	<
180	<	status = 0
179	>	logical :: j_is_SC
180	>	logical :: j_is_MEAM
181	>	real(kind=dp) :: myRcut
182
183		if (.not. associated(atypes)) then
184	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
179	<	status = -1
184	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
185		return
186		endif
187
188		nAtypes = getSize(atypes)
189
190		if (nAtypes == 0) then
191	<	status = -1
191	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
192		return
193		end if
194
195	<	if (.not. allocated(InteractionMap)) then
196	<	allocate(InteractionMap(nAtypes,nAtypes))
195	>	if (.not. allocated(InteractionHash)) then
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197	>	else
198	>	deallocate(InteractionHash)
199	>	allocate(InteractionHash(nAtypes,nAtypes))
200		endif
201	+
202	+	if (.not. allocated(atypeMaxCutoff)) then
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	else
205	+	deallocate(atypeMaxCutoff)
206	+	allocate(atypeMaxCutoff(nAtypes))
207	+	endif
208
209		do i = 1, nAtypes
210		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 199 | Line 214 | contains
214		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
215		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
216		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
217	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
218	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
219
220		do j = i, nAtypes
221
#	Line 212 | Line 229 | contains
229		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
230		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
231		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
232	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
233	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
234
235		if (i_is_LJ .and. j_is_LJ) then
236		iHash = ior(iHash, LJ_PAIR)
#	Line 233 | Line 252 | contains
252		iHash = ior(iHash, EAM_PAIR)
253		endif
254
255	+	if (i_is_SC .and. j_is_SC) then
256	+	iHash = ior(iHash, SC_PAIR)
257	+	endif
258	+
259		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
260		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
261		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 242 | Line 265 | contains
265		if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
266
267
268	<	InteractionMap(i,j)%InteractionHash = iHash
269	<	InteractionMap(j,i)%InteractionHash = iHash
268	>	InteractionHash(i,j) = iHash
269	>	InteractionHash(j,i) = iHash
270
271		end do
272
273		end do
274
275	<	haveInteractionMap = .true.
276	<	end subroutine createInteractionMap
275	>	haveInteractionHash = .true.
276	>	end subroutine createInteractionHash
277
278	<	! Query each potential and return the cutoff for that potential. We
256	<	! build the neighbor list based on the largest cutoff value for that
257	<	! atype. Each potential can decide whether to calculate the force for
258	<	! that atype based upon it's own cutoff.
259	<
260	<	subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
278	>	subroutine createGtypeCutoffMap()
279
280	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
281	<	integer :: iMap
282	<	integer :: map_i,map_j
283	<	real(kind=dp) :: thisRCut = 0.0_dp
284	<	real(kind=dp) :: actualCutoff = 0.0_dp
285	<	integer, intent(out) :: stat
286	<	integer :: nAtypes
287	<	integer :: myStatus
280	>	logical :: i_is_LJ
281	>	logical :: i_is_Elect
282	>	logical :: i_is_Sticky
283	>	logical :: i_is_StickyP
284	>	logical :: i_is_GB
285	>	logical :: i_is_EAM
286	>	logical :: i_is_Shape
287	>	logical :: i_is_SC
288	>	logical :: GtypeFound
289
290	<	stat = 0
291	<	if (.not. haveInteractionMap) then
290	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
291	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
292	>	integer :: nGroupsInRow
293	>	integer :: nGroupsInCol
294	>	integer :: nGroupTypesRow,nGroupTypesCol
295	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
296	>	real(kind=dp) :: biggestAtypeCutoff
297
298	<	call createInteractionMap(myStatus)
299	<
300	<	if (myStatus .ne. 0) then
301	<	write(default_error, *) 'createInteractionMap failed in doForces!'
302	<	stat = -1
303	<	return
298	>	if (.not. haveInteractionHash) then
299	>	call createInteractionHash()
300	>	endif
301	>	#ifdef IS_MPI
302	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
303	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
304	>	#endif
305	>	nAtypes = getSize(atypes)
306	>	! Set all of the initial cutoffs to zero.
307	>	atypeMaxCutoff = 0.0_dp
308	>	do i = 1, nAtypes
309	>	if (SimHasAtype(i)) then
310	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
311	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
312	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
313	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
314	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
315	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
316	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
317	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
318	>
319	>	if (haveDefaultCutoffs) then
320	>	atypeMaxCutoff(i) = defaultRcut
321	>	else
322	>	if (i_is_LJ) then
323	>	thisRcut = getSigma(i) * 2.5_dp
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Elect) then
327	>	thisRcut = defaultRcut
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_Sticky) then
331	>	thisRcut = getStickyCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_StickyP) then
335	>	thisRcut = getStickyPowerCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_GB) then
339	>	thisRcut = getGayBerneCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_EAM) then
343	>	thisRcut = getEAMCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	if (i_is_Shape) then
347	>	thisRcut = getShapeCut(i)
348	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
349	>	endif
350	>	if (i_is_SC) then
351	>	thisRcut = getSCCut(i)
352	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
353	>	endif
354	>	endif
355	>
356	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
357	>	biggestAtypeCutoff = atypeMaxCutoff(i)
358	>	endif
359	>
360		endif
361	+	enddo
362	+
363	+	istart = 1
364	+	jstart = 1
365	+	#ifdef IS_MPI
366	+	iend = nGroupsInRow
367	+	jend = nGroupsInCol
368	+	#else
369	+	iend = nGroups
370	+	jend = nGroups
371	+	#endif
372	+
373	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
374	+	if(.not.allocated(groupToGtypeRow)) then
375	+	!  allocate(groupToGtype(iend))
376	+	allocate(groupToGtypeRow(iend))
377	+	else
378	+	deallocate(groupToGtypeRow)
379	+	allocate(groupToGtypeRow(iend))
380		endif
381	<
382	<	nAtypes = getSize(atypes)
383	<	!! If we pass a default rcut, set all atypes to that cutoff distance
384	<	if(present(defaultRList)) then
385	<	InteractionMap(:,:)%rCut = defaultRCut
287	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
288	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
289	<	haveRlist = .true.
290	<	return
381	>	if(.not.allocated(groupMaxCutoffRow)) then
382	>	allocate(groupMaxCutoffRow(iend))
383	>	else
384	>	deallocate(groupMaxCutoffRow)
385	>	allocate(groupMaxCutoffRow(iend))
386		end if
387
388	<	do map_i = 1,nAtypes
389	<	do map_j = map_i,nAtypes
390	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
391	<
392	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
393	<	! thisRCut = getLJCutOff(map_i,map_j)
299	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
300	<	endif
301	<
302	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
303	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
304	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
305	<	endif
306	<
307	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
308	<	! thisRCut = getStickyCutOff(map_i,map_j)
309	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
310	<	endif
311	<
312	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313	<	! thisRCut = getStickyPowerCutOff(map_i,map_j)
314	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
315	<	endif
316	<
317	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318	<	! thisRCut = getGayberneCutOff(map_i,map_j)
319	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
320	<	endif
321	<
322	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323	<	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
325	<	endif
326	<
327	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
328	<	!              thisRCut = getEAMCutOff(map_i,map_j)
329	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
330	<	endif
331	<
332	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
333	<	!              thisRCut = getShapeCutOff(map_i,map_j)
334	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
335	<	endif
336	<
337	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
338	<	!              thisRCut = getShapeLJCutOff(map_i,map_j)
339	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
340	<	endif
341	<	InteractionMap(map_i, map_j)%rCut = actualCutoff
342	<	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343	<	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
388	>	if(.not.allocated(gtypeMaxCutoffRow)) then
389	>	allocate(gtypeMaxCutoffRow(iend))
390	>	else
391	>	deallocate(gtypeMaxCutoffRow)
392	>	allocate(gtypeMaxCutoffRow(iend))
393	>	endif
394
345	–	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
346	–	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
347	–	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348	–	end do
349	–	end do
350	–	! now the groups
395
396	+	#ifdef IS_MPI
397	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
398	+	if(.not.associated(groupToGtypeCol)) then
399	+	allocate(groupToGtypeCol(jend))
400	+	else
401	+	deallocate(groupToGtypeCol)
402	+	allocate(groupToGtypeCol(jend))
403	+	end if
404
405	+	if(.not.associated(groupMaxCutoffCol)) then
406	+	allocate(groupMaxCutoffCol(jend))
407	+	else
408	+	deallocate(groupMaxCutoffCol)
409	+	allocate(groupMaxCutoffCol(jend))
410	+	end if
411	+	if(.not.associated(gtypeMaxCutoffCol)) then
412	+	allocate(gtypeMaxCutoffCol(jend))
413	+	else
414	+	deallocate(gtypeMaxCutoffCol)
415	+	allocate(gtypeMaxCutoffCol(jend))
416	+	end if
417
418	<	haveRlist = .true.
419	<	end subroutine createRcuts
418	>	groupMaxCutoffCol = 0.0_dp
419	>	gtypeMaxCutoffCol = 0.0_dp
420
421	+	#endif
422	+	groupMaxCutoffRow = 0.0_dp
423	+	gtypeMaxCutoffRow = 0.0_dp
424
358	–	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
359	–	!!$  subroutine setRlistDF( this_rlist )
360	–	!!$
361	–	!!$   real(kind=dp) :: this_rlist
362	–	!!$
363	–	!!$    rlist = this_rlist
364	–	!!$    rlistsq = rlist * rlist
365	–	!!$
366	–	!!$    haveRlist = .true.
367	–	!!$
368	–	!!$  end subroutine setRlistDF
425
426	+	!! first we do a single loop over the cutoff groups to find the
427	+	!! largest cutoff for any atypes present in this group.  We also
428	+	!! create gtypes at this point.
429	+
430	+	tol = 1.0e-6_dp
431	+	nGroupTypesRow = 0
432	+	nGroupTypesCol = 0
433	+	do i = istart, iend
434	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
435	+	groupMaxCutoffRow(i) = 0.0_dp
436	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
437	+	atom1 = groupListRow(ia)
438	+	#ifdef IS_MPI
439	+	me_i = atid_row(atom1)
440	+	#else
441	+	me_i = atid(atom1)
442	+	#endif
443	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
444	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
445	+	endif
446	+	enddo
447	+	if (nGroupTypesRow.eq.0) then
448	+	nGroupTypesRow = nGroupTypesRow + 1
449	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	+	groupToGtypeRow(i) = nGroupTypesRow
451	+	else
452	+	GtypeFound = .false.
453	+	do g = 1, nGroupTypesRow
454	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
455	+	groupToGtypeRow(i) = g
456	+	GtypeFound = .true.
457	+	endif
458	+	enddo
459	+	if (.not.GtypeFound) then
460	+	nGroupTypesRow = nGroupTypesRow + 1
461	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
462	+	groupToGtypeRow(i) = nGroupTypesRow
463	+	endif
464	+	endif
465	+	enddo
466
467	<	subroutine setSimVariables()
468	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
469	<	SIM_uses_LennardJones = SimUsesLennardJones()
470	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
471	<	SIM_uses_Charges = SimUsesCharges()
472	<	SIM_uses_Dipoles = SimUsesDipoles()
377	<	SIM_uses_Sticky = SimUsesSticky()
378	<	SIM_uses_StickyPower = SimUsesStickyPower()
379	<	SIM_uses_GayBerne = SimUsesGayBerne()
380	<	SIM_uses_EAM = SimUsesEAM()
381	<	SIM_uses_Shapes = SimUsesShapes()
382	<	SIM_uses_FLARB = SimUsesFLARB()
383	<	SIM_uses_RF = SimUsesRF()
384	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
385	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
386	<	SIM_uses_PBC = SimUsesPBC()
467	>	#ifdef IS_MPI
468	>	do j = jstart, jend
469	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
470	>	groupMaxCutoffCol(j) = 0.0_dp
471	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
472	>	atom1 = groupListCol(ja)
473
474	<	haveSIMvariables = .true.
474	>	me_j = atid_col(atom1)
475
476	<	return
477	<	end subroutine setSimVariables
476	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
477	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
478	>	endif
479	>	enddo
480
481	+	if (nGroupTypesCol.eq.0) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	else
486	+	GtypeFound = .false.
487	+	do g = 1, nGroupTypesCol
488	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
489	+	groupToGtypeCol(j) = g
490	+	GtypeFound = .true.
491	+	endif
492	+	enddo
493	+	if (.not.GtypeFound) then
494	+	nGroupTypesCol = nGroupTypesCol + 1
495	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
496	+	groupToGtypeCol(j) = nGroupTypesCol
497	+	endif
498	+	endif
499	+	enddo
500	+
501	+	#else
502	+	! Set pointers to information we just found
503	+	nGroupTypesCol = nGroupTypesRow
504	+	groupToGtypeCol => groupToGtypeRow
505	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
506	+	groupMaxCutoffCol => groupMaxCutoffRow
507	+	#endif
508	+
509	+	!! allocate the gtypeCutoffMap here.
510	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
511	+	!! then we do a double loop over all the group TYPES to find the cutoff
512	+	!! map between groups of two types
513	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
514	+
515	+	do i = 1, nGroupTypesRow
516	+	do j = 1, nGroupTypesCol
517	+
518	+	select case(cutoffPolicy)
519	+	case(TRADITIONAL_CUTOFF_POLICY)
520	+	thisRcut = tradRcut
521	+	case(MIX_CUTOFF_POLICY)
522	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
523	+	case(MAX_CUTOFF_POLICY)
524	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
525	+	case default
526	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
527	+	return
528	+	end select
529	+	gtypeCutoffMap(i,j)%rcut = thisRcut
530	+
531	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
532	+
533	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
534	+
535	+	if (.not.haveSkinThickness) then
536	+	skinThickness = 1.0_dp
537	+	endif
538	+
539	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
540	+
541	+	! sanity check
542	+
543	+	if (haveDefaultCutoffs) then
544	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
545	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
546	+	endif
547	+	endif
548	+	enddo
549	+	enddo
550	+
551	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
552	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
553	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
554	+	#ifdef IS_MPI
555	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
556	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
557	+	#endif
558	+	groupMaxCutoffCol => null()
559	+	gtypeMaxCutoffCol => null()
560	+
561	+	haveGtypeCutoffMap = .true.
562	+	end subroutine createGtypeCutoffMap
563	+
564	+	subroutine setCutoffs(defRcut, defRsw)
565	+
566	+	real(kind=dp),intent(in) :: defRcut, defRsw
567	+	character(len = statusMsgSize) :: errMsg
568	+	integer :: localError
569	+
570	+	defaultRcut = defRcut
571	+	defaultRsw = defRsw
572	+
573	+	defaultDoShift = .false.
574	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
575	+
576	+	write(errMsg, *) &
577	+	'cutoffRadius and switchingRadius are set to the same', newline &
578	+	// tab, 'value.  OOPSE will use shifted ', newline &
579	+	// tab, 'potentials instead of switching functions.'
580	+
581	+	call handleInfo("setCutoffs", errMsg)
582	+
583	+	defaultDoShift = .true.
584	+
585	+	endif
586	+
587	+	localError = 0
588	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
589	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
590	+	call setCutoffEAM( defaultRcut )
591	+	call setCutoffSC( defaultRcut )
592	+	call set_switch(defaultRsw, defaultRcut)
593	+	call setHmatDangerousRcutValue(defaultRcut)
594	+
595	+	haveDefaultCutoffs = .true.
596	+	haveGtypeCutoffMap = .false.
597	+
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 setBoxDipole()
618	+
619	+	do_box_dipole = .true.
620	+
621	+	end subroutine setBoxDipole
622	+
623	+	subroutine getBoxDipole( box_dipole )
624	+
625	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
626	+
627	+	box_dipole = boxDipole
628	+
629	+	end subroutine getBoxDipole
630	+
631	+	subroutine setElectrostaticMethod( thisESM )
632	+
633	+	integer, intent(in) :: thisESM
634	+
635	+	electrostaticSummationMethod = thisESM
636	+	haveElectrostaticSummationMethod = .true.
637	+
638	+	end subroutine setElectrostaticMethod
639	+
640	+	subroutine setSkinThickness( thisSkin )
641	+
642	+	real(kind=dp), intent(in) :: thisSkin
643	+
644	+	skinThickness = thisSkin
645	+	haveSkinThickness = .true.
646	+	haveGtypeCutoffMap = .false.
647	+
648	+	end subroutine setSkinThickness
649	+
650	+	subroutine setSimVariables()
651	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
652	+	SIM_uses_EAM = SimUsesEAM()
653	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
654	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
655	+	SIM_uses_PBC = SimUsesPBC()
656	+	SIM_uses_SC = SimUsesSC()
657	+
658	+	haveSIMvariables = .true.
659	+
660	+	return
661	+	end subroutine setSimVariables
662	+
663		subroutine doReadyCheck(error)
664		integer, intent(out) :: error
395	–
665		integer :: myStatus
666
667		error = 0
668
669	<	if (.not. haveInteractionMap) then
670	<
402	<	myStatus = 0
403	<	call createInteractionMap(myStatus)
404	<
405	<	if (myStatus .ne. 0) then
406	<	write(default_error, *) 'createInteractionMap failed in doForces!'
407	<	error = -1
408	<	return
409	<	endif
669	>	if (.not. haveInteractionHash) then
670	>	call createInteractionHash()
671		endif
672
673	<	if (.not. haveSIMvariables) then
674	<	call setSimVariables()
673	>	if (.not. haveGtypeCutoffMap) then
674	>	call createGtypeCutoffMap()
675		endif
676
677	<	if (.not. haveRlist) then
678	<	write(default_error, *) 'rList has not been set in doForces!'
679	<	error = -1
680	<	return
677	>	if (VisitCutoffsAfterComputing) then
678	>	call set_switch(largestRcut, largestRcut)
679	>	call setHmatDangerousRcutValue(largestRcut)
680	>	call setCutoffEAM(largestRcut)
681	>	call setCutoffSC(largestRcut)
682	>	VisitCutoffsAfterComputing = .false.
683		endif
684
685	+	if (.not. haveSIMvariables) then
686	+	call setSimVariables()
687	+	endif
688	+
689		if (.not. haveNeighborList) then
690		write(default_error, *) 'neighbor list has not been initialized in doForces!'
691		error = -1
692		return
693		end if
694	<
694	>
695		if (.not. haveSaneForceField) then
696		write(default_error, *) 'Force Field is not sane in doForces!'
697		error = -1
698		return
699		end if
700	<
700	>
701		#ifdef IS_MPI
702		if (.not. isMPISimSet()) then
703		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 442 | Line 709 | contains
709		end subroutine doReadyCheck
710
711
712	<	subroutine init_FF(use_RF_c, thisStat)
712	>	subroutine init_FF(thisStat)
713
447	–	logical, intent(in) :: use_RF_c
448	–
714		integer, intent(out) :: thisStat
715		integer :: my_status, nMatches
716		integer, pointer :: MatchList(:) => null()
452	–	real(kind=dp) :: rcut, rrf, rt, dielect
717
718		!! assume things are copacetic, unless they aren't
719		thisStat = 0
720
457	–	!! Fortran's version of a cast:
458	–	FF_uses_RF = use_RF_c
459	–
721		!! init_FF is called *after* all of the atom types have been
722		!! defined in atype_module using the new_atype subroutine.
723		!!
#	Line 464 | Line 725 | contains
725		!! interactions are used by the force field.
726
727		FF_uses_DirectionalAtoms = .false.
467	–	FF_uses_LennardJones = .false.
468	–	FF_uses_Electrostatics = .false.
469	–	FF_uses_Charges = .false.
728		FF_uses_Dipoles = .false.
471	–	FF_uses_Sticky = .false.
472	–	FF_uses_StickyPower = .false.
729		FF_uses_GayBerne = .false.
730		FF_uses_EAM = .false.
731	<	FF_uses_Shapes = .false.
476	<	FF_uses_FLARB = .false.
731	>	FF_uses_SC = .false.
732
733		call getMatchingElementList(atypes, "is_Directional", .true., &
734		nMatches, MatchList)
735		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
736
482	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
483	–	nMatches, MatchList)
484	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485	–
486	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487	–	nMatches, MatchList)
488	–	if (nMatches .gt. 0) then
489	–	FF_uses_Electrostatics = .true.
490	–	endif
491	–
492	–	call getMatchingElementList(atypes, "is_Charge", .true., &
493	–	nMatches, MatchList)
494	–	if (nMatches .gt. 0) then
495	–	FF_uses_Charges = .true.
496	–	FF_uses_Electrostatics = .true.
497	–	endif
498	–
737		call getMatchingElementList(atypes, "is_Dipole", .true., &
738		nMatches, MatchList)
739	<	if (nMatches .gt. 0) then
502	<	FF_uses_Dipoles = .true.
503	<	FF_uses_Electrostatics = .true.
504	<	FF_uses_DirectionalAtoms = .true.
505	<	endif
506	<
507	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508	<	nMatches, MatchList)
509	<	if (nMatches .gt. 0) then
510	<	FF_uses_Quadrupoles = .true.
511	<	FF_uses_Electrostatics = .true.
512	<	FF_uses_DirectionalAtoms = .true.
513	<	endif
514	<
515	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516	<	MatchList)
517	<	if (nMatches .gt. 0) then
518	<	FF_uses_Sticky = .true.
519	<	FF_uses_DirectionalAtoms = .true.
520	<	endif
521	<
522	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523	<	MatchList)
524	<	if (nMatches .gt. 0) then
525	<	FF_uses_StickyPower = .true.
526	<	FF_uses_DirectionalAtoms = .true.
527	<	endif
739	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
740
741		call getMatchingElementList(atypes, "is_GayBerne", .true., &
742		nMatches, MatchList)
743	<	if (nMatches .gt. 0) then
532	<	FF_uses_GayBerne = .true.
533	<	FF_uses_DirectionalAtoms = .true.
534	<	endif
743	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
744
745		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
746		if (nMatches .gt. 0) FF_uses_EAM = .true.
747
748	<	call getMatchingElementList(atypes, "is_Shape", .true., &
749	<	nMatches, MatchList)
541	<	if (nMatches .gt. 0) then
542	<	FF_uses_Shapes = .true.
543	<	FF_uses_DirectionalAtoms = .true.
544	<	endif
748	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
749	>	if (nMatches .gt. 0) FF_uses_SC = .true.
750
546	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
547	–	nMatches, MatchList)
548	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
751
550	–	!! Assume sanity (for the sake of argument)
752		haveSaneForceField = .true.
753
553	–	!! check to make sure the FF_uses_RF setting makes sense
554	–
555	–	if (FF_uses_dipoles) then
556	–	if (FF_uses_RF) then
557	–	dielect = getDielect()
558	–	call initialize_rf(dielect)
559	–	endif
560	–	else
561	–	if (FF_uses_RF) then
562	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
563	–	thisStat = -1
564	–	haveSaneForceField = .false.
565	–	return
566	–	endif
567	–	endif
568	–
569	–	!sticky module does not contain check_sticky_FF anymore
570	–	!if (FF_uses_sticky) then
571	–	!   call check_sticky_FF(my_status)
572	–	!   if (my_status /= 0) then
573	–	!      thisStat = -1
574	–	!      haveSaneForceField = .false.
575	–	!      return
576	–	!   end if
577	–	!endif
578	–
754		if (FF_uses_EAM) then
755		call init_EAM_FF(my_status)
756		if (my_status /= 0) then
#	Line 586 | Line 761 | contains
761		end if
762		endif
763
589	–	if (FF_uses_GayBerne) then
590	–	call check_gb_pair_FF(my_status)
591	–	if (my_status .ne. 0) then
592	–	thisStat = -1
593	–	haveSaneForceField = .false.
594	–	return
595	–	endif
596	–	endif
597	–
598	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599	–	endif
600	–
764		if (.not. haveNeighborList) then
765		!! Create neighbor lists
766		call expandNeighborList(nLocal, my_status)
#	Line 631 | Line 794 | contains
794
795		!! Stress Tensor
796		real( kind = dp), dimension(9) :: tau
797	<	real ( kind = dp ) :: pot
797	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
798		logical ( kind = 2) :: do_pot_c, do_stress_c
799		logical :: do_pot
800		logical :: do_stress
801		logical :: in_switching_region
802		#ifdef IS_MPI
803	<	real( kind = DP ) :: pot_local
803	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
804		integer :: nAtomsInRow
805		integer :: nAtomsInCol
806		integer :: nprocs
#	Line 652 | Line 815 | contains
815		integer :: nlist
816		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
817		real( kind = DP ) :: sw, dswdr, swderiv, mf
818	+	real( kind = DP ) :: rVal
819		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
820		real(kind=dp) :: rfpot, mu_i, virial
821	+	real(kind=dp):: rCut
822		integer :: me_i, me_j, n_in_i, n_in_j
823		logical :: is_dp_i
824		integer :: neighborListSize
#	Line 661 | Line 826 | contains
826		integer :: localError
827		integer :: propPack_i, propPack_j
828		integer :: loopStart, loopEnd, loop
829	<	integer :: iMap
830	<	real(kind=dp) :: listSkin = 1.0
829	>	integer :: iHash
830	>	integer :: i1
831
832	+	!! the variables for the box dipole moment
833	+	#ifdef IS_MPI
834	+	integer :: pChgCount_local
835	+	integer :: nChgCount_local
836	+	real(kind=dp) :: pChg_local
837	+	real(kind=dp) :: nChg_local
838	+	real(kind=dp), dimension(3) :: pChgPos_local
839	+	real(kind=dp), dimension(3) :: nChgPos_local
840	+	real(kind=dp), dimension(3) :: dipVec_local
841	+	#endif
842	+	integer :: pChgCount
843	+	integer :: nChgCount
844	+	real(kind=dp) :: pChg
845	+	real(kind=dp) :: nChg
846	+	real(kind=dp) :: chg_value
847	+	real(kind=dp), dimension(3) :: pChgPos
848	+	real(kind=dp), dimension(3) :: nChgPos
849	+	real(kind=dp), dimension(3) :: dipVec
850	+	real(kind=dp), dimension(3) :: chgVec
851	+
852	+	!! initialize box dipole variables
853	+	if (do_box_dipole) then
854	+	#ifdef IS_MPI
855	+	pChg_local = 0.0_dp
856	+	nChg_local = 0.0_dp
857	+	pChgCount_local = 0
858	+	nChgCount_local = 0
859	+	do i=1, 3
860	+	pChgPos_local = 0.0_dp
861	+	nChgPos_local = 0.0_dp
862	+	dipVec_local = 0.0_dp
863	+	enddo
864	+	#endif
865	+	pChg = 0.0_dp
866	+	nChg = 0.0_dp
867	+	pChgCount = 0
868	+	nChgCount = 0
869	+	chg_value = 0.0_dp
870	+
871	+	do i=1, 3
872	+	pChgPos(i) = 0.0_dp
873	+	nChgPos(i) = 0.0_dp
874	+	dipVec(i) = 0.0_dp
875	+	chgVec(i) = 0.0_dp
876	+	boxDipole(i) = 0.0_dp
877	+	enddo
878	+	endif
879	+
880		!! initialize local variables
881
882		#ifdef IS_MPI
#	Line 726 | Line 939 | contains
939		! (but only on the first time through):
940		if (loop .eq. loopStart) then
941		#ifdef IS_MPI
942	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
942	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
943		update_nlist)
944		#else
945	<	call checkNeighborList(nGroups, q_group, listSkin, &
945	>	call checkNeighborList(nGroups, q_group, skinThickness, &
946		update_nlist)
947		#endif
948		endif
#	Line 753 | Line 966 | contains
966		#endif
967		outer: do i = istart, iend
968
756	–	#ifdef IS_MPI
757	–	me_i = atid_row(i)
758	–	#else
759	–	me_i = atid(i)
760	–	#endif
761	–
969		if (update_nlist) point(i) = nlist + 1
970
971		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 793 | Line 1000 | contains
1000		me_j = atid(j)
1001		call get_interatomic_vector(q_group(:,i), &
1002		q_group(:,j), d_grp, rgrpsq)
1003	<	#endif
1003	>	#endif
1004
1005	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
1005	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1006		if (update_nlist) then
1007		nlist = nlist + 1
1008
#	Line 815 | Line 1022 | contains
1022
1023		list(nlist) = j
1024		endif
1025	+
1026	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1027
1028	<	if (loop .eq. PAIR_LOOP) then
1029	<	vij = 0.0d0
1030	<	fij(1:3) = 0.0d0
1031	<	endif
1032	<
1033	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1034	<	in_switching_region)
1035	<
1036	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1037	<
1038	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1039	<
1040	<	atom1 = groupListRow(ia)
1041	<
1042	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1043	<
1044	<	atom2 = groupListCol(jb)
1045	<
1046	<	if (skipThisPair(atom1, atom2)) cycle inner
1047	<
1048	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1049	<	d_atm(1:3) = d_grp(1:3)
1050	<	ratmsq = rgrpsq
1051	<	else
1028	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1029	>	if (loop .eq. PAIR_LOOP) then
1030	>	vij = 0.0_dp
1031	>	fij(1) = 0.0_dp
1032	>	fij(2) = 0.0_dp
1033	>	fij(3) = 0.0_dp
1034	>	endif
1035	>
1036	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1037	>
1038	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1039	>
1040	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1041	>
1042	>	atom1 = groupListRow(ia)
1043	>
1044	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1045	>
1046	>	atom2 = groupListCol(jb)
1047	>
1048	>	if (skipThisPair(atom1, atom2))  cycle inner
1049	>
1050	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1051	>	d_atm(1) = d_grp(1)
1052	>	d_atm(2) = d_grp(2)
1053	>	d_atm(3) = d_grp(3)
1054	>	ratmsq = rgrpsq
1055	>	else
1056		#ifdef IS_MPI
1057	<	call get_interatomic_vector(q_Row(:,atom1), &
1058	<	q_Col(:,atom2), d_atm, ratmsq)
1057	>	call get_interatomic_vector(q_Row(:,atom1), &
1058	>	q_Col(:,atom2), d_atm, ratmsq)
1059		#else
1060	<	call get_interatomic_vector(q(:,atom1), &
1061	<	q(:,atom2), d_atm, ratmsq)
1060	>	call get_interatomic_vector(q(:,atom1), &
1061	>	q(:,atom2), d_atm, ratmsq)
1062		#endif
1063	<	endif
1064	<
1065	<	if (loop .eq. PREPAIR_LOOP) then
1063	>	endif
1064	>
1065	>	if (loop .eq. PREPAIR_LOOP) then
1066		#ifdef IS_MPI
1067	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	<	rgrpsq, d_grp, do_pot, do_stress, &
1069	<	eFrame, A, f, t, pot_local)
1067	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1069	>	eFrame, A, f, t, pot_local)
1070		#else
1071	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	<	rgrpsq, d_grp, do_pot, do_stress, &
1073	<	eFrame, A, f, t, pot)
1071	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1073	>	eFrame, A, f, t, pot)
1074		#endif
1075	<	else
1075	>	else
1076		#ifdef IS_MPI
1077	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078	<	do_pot, &
1079	<	eFrame, A, f, t, pot_local, vpair, fpair)
1077	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1079	>	fpair, d_grp, rgrp, rCut)
1080		#else
1081	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082	<	do_pot,  &
1083	<	eFrame, A, f, t, pot, vpair, fpair)
1081	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1083	>	d_grp, rgrp, rCut)
1084		#endif
1085	+	vij = vij + vpair
1086	+	fij(1) = fij(1) + fpair(1)
1087	+	fij(2) = fij(2) + fpair(2)
1088	+	fij(3) = fij(3) + fpair(3)
1089	+	endif
1090	+	enddo inner
1091	+	enddo
1092
1093	<	vij = vij + vpair
1094	<	fij(1:3) = fij(1:3) + fpair(1:3)
1095	<	endif
1096	<	enddo inner
1097	<	enddo
1098	<
1099	<	if (loop .eq. PAIR_LOOP) then
1100	<	if (in_switching_region) then
1101	<	swderiv = vij*dswdr/rgrp
1102	<	fij(1) = fij(1) + swderiv*d_grp(1)
883	<	fij(2) = fij(2) + swderiv*d_grp(2)
884	<	fij(3) = fij(3) + swderiv*d_grp(3)
885	<
886	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
887	<	atom1=groupListRow(ia)
888	<	mf = mfactRow(atom1)
1093	>	if (loop .eq. PAIR_LOOP) then
1094	>	if (in_switching_region) then
1095	>	swderiv = vij*dswdr/rgrp
1096	>	fij(1) = fij(1) + swderiv*d_grp(1)
1097	>	fij(2) = fij(2) + swderiv*d_grp(2)
1098	>	fij(3) = fij(3) + swderiv*d_grp(3)
1099	>
1100	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1101	>	atom1=groupListRow(ia)
1102	>	mf = mfactRow(atom1)
1103		#ifdef IS_MPI
1104	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1105	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1106	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1104	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1105	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1106	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1107		#else
1108	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1109	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1110	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1108	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1109	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1110	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1111		#endif
1112	<	enddo
1113	<
1114	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1115	<	atom2=groupListCol(jb)
1116	<	mf = mfactCol(atom2)
1112	>	enddo
1113	>
1114	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1115	>	atom2=groupListCol(jb)
1116	>	mf = mfactCol(atom2)
1117		#ifdef IS_MPI
1118	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1119	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1120	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1118	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1119	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1120	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1121		#else
1122	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1123	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1124	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1122	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1123	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1124	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1125		#endif
1126	<	enddo
1127	<	endif
1126	>	enddo
1127	>	endif
1128
1129	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1129	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1130	>	endif
1131		endif
1132	<	end if
1132	>	endif
1133		enddo
1134	+
1135		enddo outer
1136
1137		if (update_nlist) then
#	Line 975 | Line 1191 | contains
1191
1192		if (do_pot) then
1193		! scatter/gather pot_row into the members of my column
1194	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1195	<
1194	>	do i = 1,LR_POT_TYPES
1195	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1196	>	end do
1197		! scatter/gather pot_local into all other procs
1198		! add resultant to get total pot
1199		do i = 1, nlocal
1200	<	pot_local = pot_local + pot_Temp(i)
1200	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1201	>	+ pot_Temp(1:LR_POT_TYPES,i)
1202		enddo
1203
1204		pot_Temp = 0.0_DP
1205	<
1206	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1205	>	do i = 1,LR_POT_TYPES
1206	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1207	>	end do
1208		do i = 1, nlocal
1209	<	pot_local = pot_local + pot_Temp(i)
1209	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1210	>	+ pot_Temp(1:LR_POT_TYPES,i)
1211		enddo
1212
1213		endif
1214		#endif
1215
1216	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1216	>	if (SIM_requires_postpair_calc) then
1217	>	do i = 1, nlocal
1218	>
1219	>	! we loop only over the local atoms, so we don't need row and column
1220	>	! lookups for the types
1221	>
1222	>	me_i = atid(i)
1223	>
1224	>	! is the atom electrostatic?  See if it would have an
1225	>	! electrostatic interaction with itself
1226	>	iHash = InteractionHash(me_i,me_i)
1227
1228	<	if (FF_uses_RF .and. SIM_uses_RF) then
999	<
1228	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229		#ifdef IS_MPI
1230	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1231	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1003	<	do i = 1,nlocal
1004	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1005	<	end do
1006	<	#endif
1007	<
1008	<	do i = 1, nLocal
1009	<
1010	<	rfpot = 0.0_DP
1011	<	#ifdef IS_MPI
1012	<	me_i = atid_row(i)
1230	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1231	>	t, do_pot)
1232		#else
1233	<	me_i = atid(i)
1233	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1234	>	t, do_pot)
1235		#endif
1236	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1236	>	endif
1237	>
1238	>
1239	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1240
1241	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1242	<
1243	<	mu_i = getDipoleMoment(me_i)
1244	<
1245	<	!! The reaction field needs to include a self contribution
1246	<	!! to the field:
1247	<	call accumulate_self_rf(i, mu_i, eFrame)
1248	<	!! Get the reaction field contribution to the
1249	<	!! potential and torques:
1250	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1251	<	#ifdef IS_MPI
1252	<	pot_local = pot_local + rfpot
1253	<	#else
1254	<	pot = pot + rfpot
1255	<
1241	>	! loop over the excludes to accumulate RF stuff we've
1242	>	! left out of the normal pair loop
1243	>
1244	>	do i1 = 1, nSkipsForAtom(i)
1245	>	j = skipsForAtom(i, i1)
1246	>
1247	>	! prevent overcounting of the skips
1248	>	if (i.lt.j) then
1249	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1250	>	rVal = sqrt(ratmsq)
1251	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1252	>	#ifdef IS_MPI
1253	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1254	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1255	>	#else
1256	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1257	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1258		#endif
1259	<	endif
1260	<	enddo
1261	<	endif
1037	<	endif
1259	>	endif
1260	>	enddo
1261	>	endif
1262
1263	<
1263	>	if (do_box_dipole) then
1264		#ifdef IS_MPI
1265	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1266	+	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1267	+	pChgCount_local, nChgCount_local)
1268	+	#else
1269	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1270	+	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1271	+	#endif
1272	+	endif
1273	+	enddo
1274	+	endif
1275
1276	+	#ifdef IS_MPI
1277		if (do_pot) then
1278	<	pot = pot + pot_local
1279	<	!! we assume the c code will do the allreduce to get the total potential
1280	<	!! we could do it right here if we needed to...
1278	>	#ifdef SINGLE_PRECISION
1279	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1280	>	mpi_comm_world,mpi_err)
1281	>	#else
1282	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1283	>	mpi_sum, mpi_comm_world,mpi_err)
1284	>	#endif
1285		endif
1286	<
1286	>
1287		if (do_stress) then
1288	+	#ifdef SINGLE_PRECISION
1289	+	call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, &
1290	+	mpi_comm_world,mpi_err)
1291	+	call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, &
1292	+	mpi_comm_world,mpi_err)
1293	+	#else
1294		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1295		mpi_comm_world,mpi_err)
1296		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1297		mpi_comm_world,mpi_err)
1298	+	#endif
1299		endif
1300	+
1301	+	if (do_box_dipole) then
1302
1303	+	#ifdef SINGLE_PRECISION
1304	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1305	+	mpi_comm_world, mpi_err)
1306	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1307	+	mpi_comm_world, mpi_err)
1308	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1309	+	mpi_comm_world, mpi_err)
1310	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1311	+	mpi_comm_world, mpi_err)
1312	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1313	+	mpi_comm_world, mpi_err)
1314	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1315	+	mpi_comm_world, mpi_err)
1316	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1317	+	mpi_comm_world, mpi_err)
1318		#else
1319	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1320	+	mpi_comm_world, mpi_err)
1321	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1322	+	mpi_comm_world, mpi_err)
1323	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1324	+	mpi_sum, mpi_comm_world, mpi_err)
1325	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1326	+	mpi_sum, mpi_comm_world, mpi_err)
1327	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1328	+	mpi_sum, mpi_comm_world, mpi_err)
1329	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1330	+	mpi_sum, mpi_comm_world, mpi_err)
1331	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1332	+	mpi_sum, mpi_comm_world, mpi_err)
1333	+	#endif
1334
1335	+	endif
1336	+
1337	+	#else
1338	+
1339		if (do_stress) then
1340		tau = tau_Temp
1341		virial = virial_Temp
1342		endif
1343	<
1343	>
1344		#endif
1345
1346	+	if (do_box_dipole) then
1347	+	! first load the accumulated dipole moment (if dipoles were present)
1348	+	boxDipole(1) = dipVec(1)
1349	+	boxDipole(2) = dipVec(2)
1350	+	boxDipole(3) = dipVec(3)
1351	+
1352	+	! now include the dipole moment due to charges
1353	+	! use the lesser of the positive and negative charge totals
1354	+	if (nChg .le. pChg) then
1355	+	chg_value = nChg
1356	+	else
1357	+	chg_value = pChg
1358	+	endif
1359	+
1360	+	! find the average positions
1361	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1362	+	pChgPos = pChgPos / pChgCount
1363	+	nChgPos = nChgPos / nChgCount
1364	+	endif
1365	+
1366	+	! dipole is from the negative to the positive (physics notation)
1367	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1368	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1369	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1370	+
1371	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1372	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1373	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1374	+
1375	+	endif
1376	+
1377		end subroutine do_force_loop
1378
1379		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1380	<	eFrame, A, f, t, pot, vpair, fpair)
1380	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1381
1382	<	real( kind = dp ) :: pot, vpair, sw
1382	>	real( kind = dp ) :: vpair, sw
1383	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1384		real( kind = dp ), dimension(3) :: fpair
1385		real( kind = dp ), dimension(nLocal)   :: mfact
1386		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1077 | Line 1391 | contains
1391		logical, intent(inout) :: do_pot
1392		integer, intent(in) :: i, j
1393		real ( kind = dp ), intent(inout) :: rijsq
1394	<	real ( kind = dp )                :: r
1394	>	real ( kind = dp ), intent(inout) :: r_grp
1395		real ( kind = dp ), intent(inout) :: d(3)
1396	<	real ( kind = dp ) :: ebalance
1396	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1397	>	real ( kind = dp ), intent(inout) :: rCut
1398	>	real ( kind = dp ) :: r
1399	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1400		integer :: me_i, me_j
1401	+	integer :: k
1402
1403	<	integer :: iMap
1403	>	integer :: iHash
1404
1405		r = sqrt(rijsq)
1406	<	vpair = 0.0d0
1407	<	fpair(1:3) = 0.0d0
1406	>
1407	>	vpair = 0.0_dp
1408	>	fpair(1:3) = 0.0_dp
1409
1410		#ifdef IS_MPI
1411		me_i = atid_row(i)
#	Line 1096 | Line 1415 | contains
1415		me_j = atid(j)
1416		#endif
1417
1418	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1419	<
1420	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1421	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1418	>	iHash = InteractionHash(me_i, me_j)
1419	>
1420	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1421	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1422	>	pot(VDW_POT), f, do_pot)
1423		endif
1424	<
1425	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1426	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1427	<	pot, eFrame, f, t, do_pot)
1108	<
1109	<	if (FF_uses_RF .and. SIM_uses_RF) then
1110	<
1111	<	! CHECK ME (RF needs to know about all electrostatic types)
1112	<	call accumulate_rf(i, j, r, eFrame, sw)
1113	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1114	<	endif
1115	<
1424	>
1425	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1426	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1427	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1428		endif
1429	<
1430	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1429	>
1430	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1431		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1432	<	pot, A, f, t, do_pot)
1432	>	pot(HB_POT), A, f, t, do_pot)
1433		endif
1434	<
1435	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1434	>
1435	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1436		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1437	<	pot, A, f, t, do_pot)
1437	>	pot(HB_POT), A, f, t, do_pot)
1438		endif
1439	<
1440	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1439	>
1440	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1441		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1442	<	pot, A, f, t, do_pot)
1442	>	pot(VDW_POT), A, f, t, do_pot)
1443		endif
1444
1445	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1446	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1447	<	!           pot, A, f, t, do_pot)
1445	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1446	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1447	>	pot(VDW_POT), A, f, t, do_pot)
1448		endif
1449	<
1450	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1451	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1452	<	do_pot)
1449	>
1450	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1451	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1452	>	pot(METALLIC_POT), f, do_pot)
1453		endif
1454	<
1455	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1454	>
1455	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1456		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1457	<	pot, A, f, t, do_pot)
1457	>	pot(VDW_POT), A, f, t, do_pot)
1458		endif
1459	<
1460	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1459	>
1460	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1461		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1462	<	pot, A, f, t, do_pot)
1462	>	pot(VDW_POT), A, f, t, do_pot)
1463		endif
1464	<
1464	>
1465	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1466	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1467	>	pot(METALLIC_POT), f, do_pot)
1468	>	endif
1469	>
1470		end subroutine do_pair
1471
1472	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1472	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1473		do_pot, do_stress, eFrame, A, f, t, pot)
1474
1475	<	real( kind = dp ) :: pot, sw
1475	>	real( kind = dp ) :: sw
1476	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1477		real( kind = dp ), dimension(9,nLocal) :: eFrame
1478		real (kind=dp), dimension(9,nLocal) :: A
1479		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1163 | Line 1481 | contains
1481
1482		logical, intent(inout) :: do_pot, do_stress
1483		integer, intent(in) :: i, j
1484	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1484	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1485		real ( kind = dp )                :: r, rc
1486		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1487
1488	<	integer :: me_i, me_j, iMap
1488	>	integer :: me_i, me_j, iHash
1489
1490	+	r = sqrt(rijsq)
1491	+
1492		#ifdef IS_MPI
1493		me_i = atid_row(i)
1494		me_j = atid_col(j)
#	Line 1177 | Line 1497 | contains
1497		me_j = atid(j)
1498		#endif
1499
1500	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1500	>	iHash = InteractionHash(me_i, me_j)
1501
1502	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1503	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1502	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1503	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1504		endif
1505	+
1506	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1507	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1508	+	endif
1509
1510		end subroutine do_prepair
1511
1512
1513		subroutine do_preforce(nlocal,pot)
1514		integer :: nlocal
1515	<	real( kind = dp ) :: pot
1515	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1516
1517		if (FF_uses_EAM .and. SIM_uses_EAM) then
1518	<	call calc_EAM_preforce_Frho(nlocal,pot)
1518	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1519		endif
1520	<
1521	<
1520	>	if (FF_uses_SC .and. SIM_uses_SC) then
1521	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1522	>	endif
1523		end subroutine do_preforce
1524
1525
#	Line 1206 | Line 1531 | contains
1531		real( kind = dp ) :: d(3), scaled(3)
1532		integer i
1533
1534	<	d(1:3) = q_j(1:3) - q_i(1:3)
1534	>	d(1) = q_j(1) - q_i(1)
1535	>	d(2) = q_j(2) - q_i(2)
1536	>	d(3) = q_j(3) - q_i(3)
1537
1538		! Wrap back into periodic box if necessary
1539		if ( SIM_uses_PBC ) then
1540
1541		if( .not.boxIsOrthorhombic ) then
1542		! calc the scaled coordinates.
1543	+	! scaled = matmul(HmatInv, d)
1544
1545	<	scaled = matmul(HmatInv, d)
1546	<
1545	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1546	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1547	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1548	>
1549		! wrap the scaled coordinates
1550
1551	<	scaled = scaled  - anint(scaled)
1551	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1552	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1553	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1554
1223	–
1555		! calc the wrapped real coordinates from the wrapped scaled
1556		! coordinates
1557	+	! d = matmul(Hmat,scaled)
1558	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1559	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1560	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1561
1227	–	d = matmul(Hmat,scaled)
1228	–
1562		else
1563		! calc the scaled coordinates.
1564
1565	<	do i = 1, 3
1566	<	scaled(i) = d(i) * HmatInv(i,i)
1565	>	scaled(1) = d(1) * HmatInv(1,1)
1566	>	scaled(2) = d(2) * HmatInv(2,2)
1567	>	scaled(3) = d(3) * HmatInv(3,3)
1568	>
1569	>	! wrap the scaled coordinates
1570	>
1571	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1572	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1573	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1574
1575	<	! wrap the scaled coordinates
1575	>	! calc the wrapped real coordinates from the wrapped scaled
1576	>	! coordinates
1577
1578	<	scaled(i) = scaled(i) - anint(scaled(i))
1578	>	d(1) = scaled(1)*Hmat(1,1)
1579	>	d(2) = scaled(2)*Hmat(2,2)
1580	>	d(3) = scaled(3)*Hmat(3,3)
1581
1239	–	! calc the wrapped real coordinates from the wrapped scaled
1240	–	! coordinates
1241	–
1242	–	d(i) = scaled(i)*Hmat(i,i)
1243	–	enddo
1582		endif
1583
1584		endif
1585
1586	<	r_sq = dot_product(d,d)
1586	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1587
1588		end subroutine get_interatomic_vector
1589
#	Line 1277 | Line 1615 | contains
1615		pot_Col = 0.0_dp
1616		pot_Temp = 0.0_dp
1617
1280	–	rf_Row = 0.0_dp
1281	–	rf_Col = 0.0_dp
1282	–	rf_Temp = 0.0_dp
1283	–
1618		#endif
1619
1620		if (FF_uses_EAM .and. SIM_uses_EAM) then
1621		call clean_EAM()
1622		endif
1623
1290	–	rf = 0.0_dp
1624		tau_Temp = 0.0_dp
1625		virial_Temp = 0.0_dp
1626		end subroutine zero_work_arrays
#	Line 1376 | Line 1709 | contains
1709
1710		function FF_UsesDirectionalAtoms() result(doesit)
1711		logical :: doesit
1712	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1712	>	doesit = FF_uses_DirectionalAtoms
1713		end function FF_UsesDirectionalAtoms
1714
1715		function FF_RequiresPrepairCalc() result(doesit)
1716		logical :: doesit
1717	<	doesit = FF_uses_EAM
1717	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1718	>	.or. FF_uses_MEAM
1719		end function FF_RequiresPrepairCalc
1720
1389	–	function FF_RequiresPostpairCalc() result(doesit)
1390	–	logical :: doesit
1391	–	doesit = FF_uses_RF
1392	–	end function FF_RequiresPostpairCalc
1393	–
1721		#ifdef PROFILE
1722		function getforcetime() result(totalforcetime)
1723		real(kind=dp) :: totalforcetime

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