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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 3126 by gezelter, Fri Apr 6 21:53:43 2007 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 1.85 2007-04-06 21:53:41 gezelter Exp $, $Date: 2007-04-06 21:53:41 $, $Name: not supported by cvs2svn $, $Revision: 1.85 $
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
109	<	logical, save :: SIM_uses_molecular_cutoffs
109	>	logical, save :: SIM_uses_AtomicVirial
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 :: setBoxDipole
123	+	public :: getBoxDipole
124	+	public :: setCutoffPolicy
125	+	public :: setSkinThickness
126		public :: do_force_loop
122	–	!  public :: setRlistDF
123	–	!public :: addInteraction
124	–	!public :: setInteractionHash
125	–	!public :: getInteractionHash
126	–	public :: createInteractionMap
127	–	public :: createGroupCutoffs
127
128		#ifdef PROFILE
129		public :: getforcetime
#	Line 133 | Line 132 | module doForces
132		integer :: nLoops
133		#endif
134
135	<	!! Variables for cutoff mapping and interaction mapping
136	<	! Bit hash to determine pair-pair interactions.
137	<	integer, dimension(:,:),allocatable :: InteractionHash
138	<	!! Cuttoffs in OOPSE are handled on a Group-Group pair basis.
139	<	! Largest cutoff for atypes for all potentials
140	<	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
135	>	!! Variables for cutoff mapping and interaction mapping
136	>	! Bit hash to determine pair-pair interactions.
137	>	integer, dimension(:,:), allocatable :: InteractionHash
138	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
139	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
140	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
141
142	<	type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
143	<
142	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
143	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
144	>
145	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
146	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
147	>	type ::gtypeCutoffs
148	>	real(kind=dp) :: rcut
149	>	real(kind=dp) :: rcutsq
150	>	real(kind=dp) :: rlistsq
151	>	end type gtypeCutoffs
152	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
153	>
154	>	real(kind=dp), dimension(3) :: boxDipole
155	>
156		contains
157
158	<
160	<	subroutine createInteractionMap(status)
158	>	subroutine createInteractionHash()
159		integer :: nAtypes
162	–	integer, intent(out) :: status
160		integer :: i
161		integer :: j
162	<	integer :: ihash
166	<	real(kind=dp) :: myRcut
162	>	integer :: iHash
163		!! Test Types
164		logical :: i_is_LJ
165		logical :: i_is_Elect
#	Line 172 | Line 168 | contains
168		logical :: i_is_GB
169		logical :: i_is_EAM
170		logical :: i_is_Shape
171	+	logical :: i_is_SC
172	+	logical :: i_is_MEAM
173		logical :: j_is_LJ
174		logical :: j_is_Elect
175		logical :: j_is_Sticky
#	Line 179 | Line 177 | contains
177		logical :: j_is_GB
178		logical :: j_is_EAM
179		logical :: j_is_Shape
180	<
181	<	status = 0
180	>	logical :: j_is_SC
181	>	logical :: j_is_MEAM
182	>	real(kind=dp) :: myRcut
183
184		if (.not. associated(atypes)) then
185	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
187	<	status = -1
185	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
186		return
187		endif
188
189		nAtypes = getSize(atypes)
190
191		if (nAtypes == 0) then
192	<	status = -1
192	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
193		return
194		end if
195
196		if (.not. allocated(InteractionHash)) then
197		allocate(InteractionHash(nAtypes,nAtypes))
198	+	else
199	+	deallocate(InteractionHash)
200	+	allocate(InteractionHash(nAtypes,nAtypes))
201		endif
202	+
203	+	if (.not. allocated(atypeMaxCutoff)) then
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	else
206	+	deallocate(atypeMaxCutoff)
207	+	allocate(atypeMaxCutoff(nAtypes))
208	+	endif
209
210		do i = 1, nAtypes
211		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 207 | Line 215 | contains
215		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
216		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
217		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
218	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
219	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
220
221		do j = i, nAtypes
222
#	Line 220 | Line 230 | contains
230		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
231		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
232		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
233	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
234	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
235
236		if (i_is_LJ .and. j_is_LJ) then
237		iHash = ior(iHash, LJ_PAIR)
#	Line 241 | Line 253 | contains
253		iHash = ior(iHash, EAM_PAIR)
254		endif
255
256	+	if (i_is_SC .and. j_is_SC) then
257	+	iHash = ior(iHash, SC_PAIR)
258	+	endif
259	+
260		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
261		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
262		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 | Line 273 | contains
273
274		end do
275
276	<	haveInteractionMap = .true.
277	<	end subroutine createInteractionMap
276	>	haveInteractionHash = .true.
277	>	end subroutine createInteractionHash
278
279	<	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	<
279	>	subroutine createGtypeCutoffMap()
280
281	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
281	>	logical :: i_is_LJ
282	>	logical :: i_is_Elect
283	>	logical :: i_is_Sticky
284	>	logical :: i_is_StickyP
285	>	logical :: i_is_GB
286	>	logical :: i_is_EAM
287	>	logical :: i_is_Shape
288	>	logical :: i_is_SC
289	>	logical :: GtypeFound
290
291	<	integer :: iMap
292	<	integer :: map_i,map_j
293	<	real(kind=dp) :: thisRCut = 0.0_dp
294	<	real(kind=dp) :: actualCutoff = 0.0_dp
295	<	integer, intent(out) :: stat
296	<	integer :: nAtypes
297	<	integer :: myStatus
291	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
292	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
293	>	integer :: nGroupsInRow
294	>	integer :: nGroupsInCol
295	>	integer :: nGroupTypesRow,nGroupTypesCol
296	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
297	>	real(kind=dp) :: biggestAtypeCutoff
298
299	<	stat = 0
300	<	if (.not. haveInteractionMap) then
301	<
302	<	call createInteractionMap(myStatus)
303	<
304	<	if (myStatus .ne. 0) then
305	<	write(default_error, *) 'createInteractionMap failed in doForces!'
306	<	stat = -1
307	<	return
299	>	if (.not. haveInteractionHash) then
300	>	call createInteractionHash()
301	>	endif
302	>	#ifdef IS_MPI
303	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
304	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
305	>	#endif
306	>	nAtypes = getSize(atypes)
307	>	! Set all of the initial cutoffs to zero.
308	>	atypeMaxCutoff = 0.0_dp
309	>	do i = 1, nAtypes
310	>	if (SimHasAtype(i)) then
311	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
312	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
313	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
314	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
315	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
316	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
317	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
318	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
319	>
320	>	if (haveDefaultCutoffs) then
321	>	atypeMaxCutoff(i) = defaultRcut
322	>	else
323	>	if (i_is_LJ) then
324	>	thisRcut = getSigma(i) * 2.5_dp
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_Elect) then
328	>	thisRcut = defaultRcut
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_Sticky) then
332	>	thisRcut = getStickyCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_StickyP) then
336	>	thisRcut = getStickyPowerCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	if (i_is_GB) then
340	>	thisRcut = getGayBerneCut(i)
341	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
342	>	endif
343	>	if (i_is_EAM) then
344	>	thisRcut = getEAMCut(i)
345	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346	>	endif
347	>	if (i_is_Shape) then
348	>	thisRcut = getShapeCut(i)
349	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	>	endif
351	>	if (i_is_SC) then
352	>	thisRcut = getSCCut(i)
353	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
354	>	endif
355	>	endif
356	>
357	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
358	>	biggestAtypeCutoff = atypeMaxCutoff(i)
359	>	endif
360	>
361		endif
362	+	enddo
363	+
364	+	istart = 1
365	+	jstart = 1
366	+	#ifdef IS_MPI
367	+	iend = nGroupsInRow
368	+	jend = nGroupsInCol
369	+	#else
370	+	iend = nGroups
371	+	jend = nGroups
372	+	#endif
373	+
374	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
375	+	if(.not.allocated(groupToGtypeRow)) then
376	+	!  allocate(groupToGtype(iend))
377	+	allocate(groupToGtypeRow(iend))
378	+	else
379	+	deallocate(groupToGtypeRow)
380	+	allocate(groupToGtypeRow(iend))
381		endif
382	<
383	<	nAtypes = getSize(atypes)
384	<	!! If we pass a default rcut, set all atypes to that cutoff distance
385	<	if(present(defaultRList)) then
386	<	InteractionMap(:,:)%rCut = defaultRCut
298	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
299	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
300	<	haveRlist = .true.
301	<	return
382	>	if(.not.allocated(groupMaxCutoffRow)) then
383	>	allocate(groupMaxCutoffRow(iend))
384	>	else
385	>	deallocate(groupMaxCutoffRow)
386	>	allocate(groupMaxCutoffRow(iend))
387		end if
388
389	<	do map_i = 1,nAtypes
390	<	do map_j = map_i,nAtypes
391	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
392	<
393	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
394	<	! thisRCut = getLJCutOff(map_i,map_j)
310	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
311	<	endif
312	<
313	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
314	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
315	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
316	<	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
389	>	if(.not.allocated(gtypeMaxCutoffRow)) then
390	>	allocate(gtypeMaxCutoffRow(iend))
391	>	else
392	>	deallocate(gtypeMaxCutoffRow)
393	>	allocate(gtypeMaxCutoffRow(iend))
394	>	endif
395
356	–	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
357	–	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
358	–	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
359	–	end do
360	–	end do
361	–	! now the groups
396
397	+	#ifdef IS_MPI
398	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
399	+	if(.not.associated(groupToGtypeCol)) then
400	+	allocate(groupToGtypeCol(jend))
401	+	else
402	+	deallocate(groupToGtypeCol)
403	+	allocate(groupToGtypeCol(jend))
404	+	end if
405
406	+	if(.not.associated(groupMaxCutoffCol)) then
407	+	allocate(groupMaxCutoffCol(jend))
408	+	else
409	+	deallocate(groupMaxCutoffCol)
410	+	allocate(groupMaxCutoffCol(jend))
411	+	end if
412	+	if(.not.associated(gtypeMaxCutoffCol)) then
413	+	allocate(gtypeMaxCutoffCol(jend))
414	+	else
415	+	deallocate(gtypeMaxCutoffCol)
416	+	allocate(gtypeMaxCutoffCol(jend))
417	+	end if
418
419	<	haveRlist = .true.
420	<	end subroutine createGroupCutoffs
419	>	groupMaxCutoffCol = 0.0_dp
420	>	gtypeMaxCutoffCol = 0.0_dp
421
422	<	subroutine setSimVariables()
423	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
424	<	SIM_uses_LennardJones = SimUsesLennardJones()
371	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
372	<	SIM_uses_Charges = SimUsesCharges()
373	<	SIM_uses_Dipoles = SimUsesDipoles()
374	<	SIM_uses_Sticky = SimUsesSticky()
375	<	SIM_uses_StickyPower = SimUsesStickyPower()
376	<	SIM_uses_GayBerne = SimUsesGayBerne()
377	<	SIM_uses_EAM = SimUsesEAM()
378	<	SIM_uses_Shapes = SimUsesShapes()
379	<	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()
422	>	#endif
423	>	groupMaxCutoffRow = 0.0_dp
424	>	gtypeMaxCutoffRow = 0.0_dp
425
385	–	haveSIMvariables = .true.
426
427	<	return
428	<	end subroutine setSimVariables
427	>	!! first we do a single loop over the cutoff groups to find the
428	>	!! largest cutoff for any atypes present in this group.  We also
429	>	!! create gtypes at this point.
430	>
431	>	tol = 1.0e-6_dp
432	>	nGroupTypesRow = 0
433	>	nGroupTypesCol = 0
434	>	do i = istart, iend
435	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
436	>	groupMaxCutoffRow(i) = 0.0_dp
437	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
438	>	atom1 = groupListRow(ia)
439	>	#ifdef IS_MPI
440	>	me_i = atid_row(atom1)
441	>	#else
442	>	me_i = atid(atom1)
443	>	#endif
444	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
445	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
446	>	endif
447	>	enddo
448	>	if (nGroupTypesRow.eq.0) then
449	>	nGroupTypesRow = nGroupTypesRow + 1
450	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
451	>	groupToGtypeRow(i) = nGroupTypesRow
452	>	else
453	>	GtypeFound = .false.
454	>	do g = 1, nGroupTypesRow
455	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
456	>	groupToGtypeRow(i) = g
457	>	GtypeFound = .true.
458	>	endif
459	>	enddo
460	>	if (.not.GtypeFound) then
461	>	nGroupTypesRow = nGroupTypesRow + 1
462	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
463	>	groupToGtypeRow(i) = nGroupTypesRow
464	>	endif
465	>	endif
466	>	enddo
467	>
468	>	#ifdef IS_MPI
469	>	do j = jstart, jend
470	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
471	>	groupMaxCutoffCol(j) = 0.0_dp
472	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
473	>	atom1 = groupListCol(ja)
474	>
475	>	me_j = atid_col(atom1)
476	>
477	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
478	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
479	>	endif
480	>	enddo
481	>
482	>	if (nGroupTypesCol.eq.0) then
483	>	nGroupTypesCol = nGroupTypesCol + 1
484	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
485	>	groupToGtypeCol(j) = nGroupTypesCol
486	>	else
487	>	GtypeFound = .false.
488	>	do g = 1, nGroupTypesCol
489	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
490	>	groupToGtypeCol(j) = g
491	>	GtypeFound = .true.
492	>	endif
493	>	enddo
494	>	if (.not.GtypeFound) then
495	>	nGroupTypesCol = nGroupTypesCol + 1
496	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
497	>	groupToGtypeCol(j) = nGroupTypesCol
498	>	endif
499	>	endif
500	>	enddo
501	>
502	>	#else
503	>	! Set pointers to information we just found
504	>	nGroupTypesCol = nGroupTypesRow
505	>	groupToGtypeCol => groupToGtypeRow
506	>	gtypeMaxCutoffCol => gtypeMaxCutoffRow
507	>	groupMaxCutoffCol => groupMaxCutoffRow
508	>	#endif
509	>
510	>	!! allocate the gtypeCutoffMap here.
511	>	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
512	>	!! then we do a double loop over all the group TYPES to find the cutoff
513	>	!! map between groups of two types
514	>	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
515	>
516	>	do i = 1, nGroupTypesRow
517	>	do j = 1, nGroupTypesCol
518	>
519	>	select case(cutoffPolicy)
520	>	case(TRADITIONAL_CUTOFF_POLICY)
521	>	thisRcut = tradRcut
522	>	case(MIX_CUTOFF_POLICY)
523	>	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
524	>	case(MAX_CUTOFF_POLICY)
525	>	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
526	>	case default
527	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
528	>	return
529	>	end select
530	>	gtypeCutoffMap(i,j)%rcut = thisRcut
531	>
532	>	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
533	>
534	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
535	>
536	>	if (.not.haveSkinThickness) then
537	>	skinThickness = 1.0_dp
538	>	endif
539	>
540	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
541	>
542	>	! sanity check
543	>
544	>	if (haveDefaultCutoffs) then
545	>	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
546	>	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
547	>	endif
548	>	endif
549	>	enddo
550	>	enddo
551	>
552	>	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
553	>	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
554	>	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
555	>	#ifdef IS_MPI
556	>	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
557	>	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
558	>	#endif
559	>	groupMaxCutoffCol => null()
560	>	gtypeMaxCutoffCol => null()
561	>
562	>	haveGtypeCutoffMap = .true.
563	>	end subroutine createGtypeCutoffMap
564	>
565	>	subroutine setCutoffs(defRcut, defRsw)
566	>
567	>	real(kind=dp),intent(in) :: defRcut, defRsw
568	>	character(len = statusMsgSize) :: errMsg
569	>	integer :: localError
570	>
571	>	defaultRcut = defRcut
572	>	defaultRsw = defRsw
573	>
574	>	defaultDoShift = .false.
575	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
576	>
577	>	write(errMsg, *) &
578	>	'cutoffRadius and switchingRadius are set to the same', newline &
579	>	// tab, 'value.  OOPSE will use shifted ', newline &
580	>	// tab, 'potentials instead of switching functions.'
581	>
582	>	call handleInfo("setCutoffs", errMsg)
583	>
584	>	defaultDoShift = .true.
585	>
586	>	endif
587	>
588	>	localError = 0
589	>	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
590	>	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
591	>	call setCutoffEAM( defaultRcut )
592	>	call setCutoffSC( defaultRcut )
593	>	call set_switch(defaultRsw, defaultRcut)
594	>	call setHmatDangerousRcutValue(defaultRcut)
595	>
596	>	haveDefaultCutoffs = .true.
597	>	haveGtypeCutoffMap = .false.
598	>
599	>	end subroutine setCutoffs
600	>
601	>	subroutine cWasLame()
602	>
603	>	VisitCutoffsAfterComputing = .true.
604	>	return
605	>
606	>	end subroutine cWasLame
607	>
608	>	subroutine setCutoffPolicy(cutPolicy)
609	>
610	>	integer, intent(in) :: cutPolicy
611	>
612	>	cutoffPolicy = cutPolicy
613	>	haveCutoffPolicy = .true.
614	>	haveGtypeCutoffMap = .false.
615	>
616	>	end subroutine setCutoffPolicy
617	>
618	>	subroutine setBoxDipole()
619	>
620	>	do_box_dipole = .true.
621	>
622	>	end subroutine setBoxDipole
623	>
624	>	subroutine getBoxDipole( box_dipole )
625
626	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
627	+
628	+	box_dipole = boxDipole
629	+
630	+	end subroutine getBoxDipole
631	+
632	+	subroutine setElectrostaticMethod( thisESM )
633	+
634	+	integer, intent(in) :: thisESM
635	+
636	+	electrostaticSummationMethod = thisESM
637	+	haveElectrostaticSummationMethod = .true.
638	+
639	+	end subroutine setElectrostaticMethod
640	+
641	+	subroutine setSkinThickness( thisSkin )
642	+
643	+	real(kind=dp), intent(in) :: thisSkin
644	+
645	+	skinThickness = thisSkin
646	+	haveSkinThickness = .true.
647	+	haveGtypeCutoffMap = .false.
648	+
649	+	end subroutine setSkinThickness
650	+
651	+	subroutine setSimVariables()
652	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
653	+	SIM_uses_EAM = SimUsesEAM()
654	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
655	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
656	+	SIM_uses_PBC = SimUsesPBC()
657	+	SIM_uses_SC = SimUsesSC()
658	+	SIM_uses_AtomicVirial = SimUsesAtomicVirial()
659	+
660	+	haveSIMvariables = .true.
661	+
662	+	return
663	+	end subroutine setSimVariables
664	+
665		subroutine doReadyCheck(error)
666		integer, intent(out) :: error
392	–
667		integer :: myStatus
668
669		error = 0
670
671	<	if (.not. haveInteractionMap) then
672	<
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
671	>	if (.not. haveInteractionHash) then
672	>	call createInteractionHash()
673		endif
674
675	<	if (.not. haveSIMvariables) then
676	<	call setSimVariables()
675	>	if (.not. haveGtypeCutoffMap) then
676	>	call createGtypeCutoffMap()
677		endif
678
679	<	if (.not. haveRlist) then
680	<	write(default_error, *) 'rList has not been set in doForces!'
681	<	error = -1
682	<	return
679	>	if (VisitCutoffsAfterComputing) then
680	>	call set_switch(largestRcut, largestRcut)
681	>	call setHmatDangerousRcutValue(largestRcut)
682	>	call setCutoffEAM(largestRcut)
683	>	call setCutoffSC(largestRcut)
684	>	VisitCutoffsAfterComputing = .false.
685		endif
686
687	+	if (.not. haveSIMvariables) then
688	+	call setSimVariables()
689	+	endif
690	+
691		if (.not. haveNeighborList) then
692		write(default_error, *) 'neighbor list has not been initialized in doForces!'
693		error = -1
694		return
695		end if
696	<
696	>
697		if (.not. haveSaneForceField) then
698		write(default_error, *) 'Force Field is not sane in doForces!'
699		error = -1
700		return
701		end if
702	<
702	>
703		#ifdef IS_MPI
704		if (.not. isMPISimSet()) then
705		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 439 | Line 711 | contains
711		end subroutine doReadyCheck
712
713
714	<	subroutine init_FF(use_RF_c, thisStat)
714	>	subroutine init_FF(thisStat)
715
444	–	logical, intent(in) :: use_RF_c
445	–
716		integer, intent(out) :: thisStat
717		integer :: my_status, nMatches
718		integer, pointer :: MatchList(:) => null()
449	–	real(kind=dp) :: rcut, rrf, rt, dielect
719
720		!! assume things are copacetic, unless they aren't
721		thisStat = 0
722
454	–	!! Fortran's version of a cast:
455	–	FF_uses_RF = use_RF_c
456	–
723		!! init_FF is called *after* all of the atom types have been
724		!! defined in atype_module using the new_atype subroutine.
725		!!
#	Line 461 | Line 727 | contains
727		!! interactions are used by the force field.
728
729		FF_uses_DirectionalAtoms = .false.
464	–	FF_uses_LennardJones = .false.
465	–	FF_uses_Electrostatics = .false.
466	–	FF_uses_Charges = .false.
730		FF_uses_Dipoles = .false.
468	–	FF_uses_Sticky = .false.
469	–	FF_uses_StickyPower = .false.
731		FF_uses_GayBerne = .false.
732		FF_uses_EAM = .false.
733	<	FF_uses_Shapes = .false.
473	<	FF_uses_FLARB = .false.
733	>	FF_uses_SC = .false.
734
735		call getMatchingElementList(atypes, "is_Directional", .true., &
736		nMatches, MatchList)
737		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
738
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	–
739		call getMatchingElementList(atypes, "is_Dipole", .true., &
740		nMatches, MatchList)
741	<	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
741	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
742
743		call getMatchingElementList(atypes, "is_GayBerne", .true., &
744		nMatches, MatchList)
745	<	if (nMatches .gt. 0) then
529	<	FF_uses_GayBerne = .true.
530	<	FF_uses_DirectionalAtoms = .true.
531	<	endif
745	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
746
747		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
748		if (nMatches .gt. 0) FF_uses_EAM = .true.
749
750	<	call getMatchingElementList(atypes, "is_Shape", .true., &
751	<	nMatches, MatchList)
538	<	if (nMatches .gt. 0) then
539	<	FF_uses_Shapes = .true.
540	<	FF_uses_DirectionalAtoms = .true.
541	<	endif
750	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
751	>	if (nMatches .gt. 0) FF_uses_SC = .true.
752
543	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
544	–	nMatches, MatchList)
545	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
753
547	–	!! Assume sanity (for the sake of argument)
754		haveSaneForceField = .true.
755
550	–	!! check to make sure the FF_uses_RF setting makes sense
551	–
552	–	if (FF_uses_dipoles) then
553	–	if (FF_uses_RF) then
554	–	dielect = getDielect()
555	–	call initialize_rf(dielect)
556	–	endif
557	–	else
558	–	if (FF_uses_RF) then
559	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
560	–	thisStat = -1
561	–	haveSaneForceField = .false.
562	–	return
563	–	endif
564	–	endif
565	–
566	–	!sticky module does not contain check_sticky_FF anymore
567	–	!if (FF_uses_sticky) then
568	–	!   call check_sticky_FF(my_status)
569	–	!   if (my_status /= 0) then
570	–	!      thisStat = -1
571	–	!      haveSaneForceField = .false.
572	–	!      return
573	–	!   end if
574	–	!endif
575	–
756		if (FF_uses_EAM) then
757		call init_EAM_FF(my_status)
758		if (my_status /= 0) then
#	Line 583 | Line 763 | contains
763		end if
764		endif
765
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	–
766		if (.not. haveNeighborList) then
767		!! Create neighbor lists
768		call expandNeighborList(nLocal, my_status)
#	Line 628 | Line 796 | contains
796
797		!! Stress Tensor
798		real( kind = dp), dimension(9) :: tau
799	<	real ( kind = dp ) :: pot
799	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
800		logical ( kind = 2) :: do_pot_c, do_stress_c
801		logical :: do_pot
802		logical :: do_stress
803		logical :: in_switching_region
804		#ifdef IS_MPI
805	<	real( kind = DP ) :: pot_local
805	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
806		integer :: nAtomsInRow
807		integer :: nAtomsInCol
808		integer :: nprocs
#	Line 647 | Line 815 | contains
815		integer :: istart, iend
816		integer :: ia, jb, atom1, atom2
817		integer :: nlist
818	<	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
818	>	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij
819		real( kind = DP ) :: sw, dswdr, swderiv, mf
820	<	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
821	<	real(kind=dp) :: rfpot, mu_i, virial
820	>	real( kind = DP ) :: rVal
821	>	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag
822	>	real(kind=dp) :: rfpot, mu_i
823	>	real(kind=dp):: rCut
824		integer :: me_i, me_j, n_in_i, n_in_j
825		logical :: is_dp_i
826		integer :: neighborListSize
#	Line 658 | Line 828 | contains
828		integer :: localError
829		integer :: propPack_i, propPack_j
830		integer :: loopStart, loopEnd, loop
831	<	integer :: iMap
832	<	real(kind=dp) :: listSkin = 1.0
831	>	integer :: iHash
832	>	integer :: i1
833
834	+	!! the variables for the box dipole moment
835	+	#ifdef IS_MPI
836	+	integer :: pChgCount_local
837	+	integer :: nChgCount_local
838	+	real(kind=dp) :: pChg_local
839	+	real(kind=dp) :: nChg_local
840	+	real(kind=dp), dimension(3) :: pChgPos_local
841	+	real(kind=dp), dimension(3) :: nChgPos_local
842	+	real(kind=dp), dimension(3) :: dipVec_local
843	+	#endif
844	+	integer :: pChgCount
845	+	integer :: nChgCount
846	+	real(kind=dp) :: pChg
847	+	real(kind=dp) :: nChg
848	+	real(kind=dp) :: chg_value
849	+	real(kind=dp), dimension(3) :: pChgPos
850	+	real(kind=dp), dimension(3) :: nChgPos
851	+	real(kind=dp), dimension(3) :: dipVec
852	+	real(kind=dp), dimension(3) :: chgVec
853	+
854	+	!! initialize box dipole variables
855	+	if (do_box_dipole) then
856	+	#ifdef IS_MPI
857	+	pChg_local = 0.0_dp
858	+	nChg_local = 0.0_dp
859	+	pChgCount_local = 0
860	+	nChgCount_local = 0
861	+	do i=1, 3
862	+	pChgPos_local = 0.0_dp
863	+	nChgPos_local = 0.0_dp
864	+	dipVec_local = 0.0_dp
865	+	enddo
866	+	#endif
867	+	pChg = 0.0_dp
868	+	nChg = 0.0_dp
869	+	pChgCount = 0
870	+	nChgCount = 0
871	+	chg_value = 0.0_dp
872	+
873	+	do i=1, 3
874	+	pChgPos(i) = 0.0_dp
875	+	nChgPos(i) = 0.0_dp
876	+	dipVec(i) = 0.0_dp
877	+	chgVec(i) = 0.0_dp
878	+	boxDipole(i) = 0.0_dp
879	+	enddo
880	+	endif
881	+
882		!! initialize local variables
883
884		#ifdef IS_MPI
#	Line 723 | Line 941 | contains
941		! (but only on the first time through):
942		if (loop .eq. loopStart) then
943		#ifdef IS_MPI
944	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
944	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
945		update_nlist)
946		#else
947	<	call checkNeighborList(nGroups, q_group, listSkin, &
947	>	call checkNeighborList(nGroups, q_group, skinThickness, &
948		update_nlist)
949		#endif
950		endif
#	Line 750 | Line 968 | contains
968		#endif
969		outer: do i = istart, iend
970
753	–	#ifdef IS_MPI
754	–	me_i = atid_row(i)
755	–	#else
756	–	me_i = atid(i)
757	–	#endif
758	–
971		if (update_nlist) point(i) = nlist + 1
972
973		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 790 | Line 1002 | contains
1002		me_j = atid(j)
1003		call get_interatomic_vector(q_group(:,i), &
1004		q_group(:,j), d_grp, rgrpsq)
1005	<	#endif
1005	>	#endif
1006
1007	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
1007	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1008		if (update_nlist) then
1009		nlist = nlist + 1
1010
#	Line 812 | Line 1024 | contains
1024
1025		list(nlist) = j
1026		endif
1027	+
1028	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1029
1030	<	if (loop .eq. PAIR_LOOP) then
1031	<	vij = 0.0d0
1032	<	fij(1:3) = 0.0d0
1033	<	endif
1034	<
1035	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1036	<	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(1:3) = d_grp(1:3)
1052	<	ratmsq = rgrpsq
1053	<	else
1054	<	#ifdef IS_MPI
1055	<	call get_interatomic_vector(q_Row(:,atom1), &
1056	<	q_Col(:,atom2), d_atm, ratmsq)
1030	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1031	>	if (loop .eq. PAIR_LOOP) then
1032	>	vij = 0.0_dp
1033	>	fij(1) = 0.0_dp
1034	>	fij(2) = 0.0_dp
1035	>	fij(3) = 0.0_dp
1036	>	endif
1037	>
1038	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1039	>
1040	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1041	>
1042	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1043	>
1044	>	atom1 = groupListRow(ia)
1045	>
1046	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1047	>
1048	>	atom2 = groupListCol(jb)
1049	>
1050	>	if (skipThisPair(atom1, atom2))  cycle inner
1051	>
1052	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1053	>	d_atm(1) = d_grp(1)
1054	>	d_atm(2) = d_grp(2)
1055	>	d_atm(3) = d_grp(3)
1056	>	ratmsq = rgrpsq
1057	>	else
1058	>	#ifdef IS_MPI
1059	>	call get_interatomic_vector(q_Row(:,atom1), &
1060	>	q_Col(:,atom2), d_atm, ratmsq)
1061		#else
1062	<	call get_interatomic_vector(q(:,atom1), &
1063	<	q(:,atom2), d_atm, ratmsq)
1062	>	call get_interatomic_vector(q(:,atom1), &
1063	>	q(:,atom2), d_atm, ratmsq)
1064		#endif
1065	<	endif
1066	<
1067	<	if (loop .eq. PREPAIR_LOOP) then
1065	>	endif
1066	>
1067	>	if (loop .eq. PREPAIR_LOOP) then
1068		#ifdef IS_MPI
1069	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1070	<	rgrpsq, d_grp, do_pot, do_stress, &
1071	<	eFrame, A, f, t, pot_local)
1069	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1070	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1071	>	eFrame, A, f, t, pot_local)
1072		#else
1073	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1074	<	rgrpsq, d_grp, do_pot, do_stress, &
1075	<	eFrame, A, f, t, pot)
1073	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1074	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1075	>	eFrame, A, f, t, pot)
1076		#endif
1077	<	else
1077	>	else
1078		#ifdef IS_MPI
1079	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1080	<	do_pot, &
1081	<	eFrame, A, f, t, pot_local, vpair, fpair)
1079	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1080	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1081	>	fpair, d_grp, rgrp, rCut)
1082		#else
1083	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1084	<	do_pot,  &
1085	<	eFrame, A, f, t, pot, vpair, fpair)
1083	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1084	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1085	>	d_grp, rgrp, rCut)
1086		#endif
1087	+	vij = vij + vpair
1088	+	fij(1) = fij(1) + fpair(1)
1089	+	fij(2) = fij(2) + fpair(2)
1090	+	fij(3) = fij(3) + fpair(3)
1091	+	if (do_stress.and.SIM_uses_AtomicVirial) then
1092	+	call add_stress_tensor(d_atm, fpair, tau)
1093	+	endif
1094	+	endif
1095	+	enddo inner
1096	+	enddo
1097
1098	<	vij = vij + vpair
1099	<	fij(1:3) = fij(1:3) + fpair(1:3)
1100	<	endif
1101	<	enddo inner
1102	<	enddo
1103	<
1104	<	if (loop .eq. PAIR_LOOP) then
1105	<	if (in_switching_region) then
1106	<	swderiv = vij*dswdr/rgrp
1107	<	fij(1) = fij(1) + swderiv*d_grp(1)
1108	<	fij(2) = fij(2) + swderiv*d_grp(2)
1109	<	fij(3) = fij(3) + swderiv*d_grp(3)
1110	<
883	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
884	<	atom1=groupListRow(ia)
885	<	mf = mfactRow(atom1)
1098	>	if (loop .eq. PAIR_LOOP) then
1099	>	if (in_switching_region) then
1100	>	swderiv = vij*dswdr/rgrp
1101	>	fij(1) = fij(1) + swderiv*d_grp(1)
1102	>	fij(2) = fij(2) + swderiv*d_grp(2)
1103	>	fij(3) = fij(3) + swderiv*d_grp(3)
1104	>
1105	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1106	>	atom1=groupListRow(ia)
1107	>	mf = mfactRow(atom1)
1108	>	! fg is the force on atom ia due to cutoff group's
1109	>	! presence in switching region
1110	>	fg = swderiv*d_grp*mf
1111		#ifdef IS_MPI
1112	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1113	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1114	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1112	>	f_Row(1,atom1) = f_Row(1,atom1) + fg(1)
1113	>	f_Row(2,atom1) = f_Row(2,atom1) + fg(2)
1114	>	f_Row(3,atom1) = f_Row(3,atom1) + fg(3)
1115		#else
1116	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1117	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1118	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1116	>	f(1,atom1) = f(1,atom1) + fg(1)
1117	>	f(2,atom1) = f(2,atom1) + fg(2)
1118	>	f(3,atom1) = f(3,atom1) + fg(3)
1119		#endif
1120	<	enddo
1121	<
1122	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
898	<	atom2=groupListCol(jb)
899	<	mf = mfactCol(atom2)
1120	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1121	>	! find the distance between the atom and the center of
1122	>	! the cutoff group:
1123		#ifdef IS_MPI
1124	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1125	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
903	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1124	>	call get_interatomic_vector(q_Row(:,atom1), &
1125	>	q_group_Row(:,i), dag, rag)
1126		#else
1127	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1128	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
907	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1127	>	call get_interatomic_vector(q(:,atom1), &
1128	>	q_group(:,i), dag, rag)
1129		#endif
1130	<	enddo
1130	>	call add_stress_tensor(dag,fg,tau)
1131	>	endif
1132	>	enddo
1133	>
1134	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1135	>	atom2=groupListCol(jb)
1136	>	mf = mfactCol(atom2)
1137	>	! fg is the force on atom jb due to cutoff group's
1138	>	! presence in switching region
1139	>	fg = -swderiv*d_grp*mf
1140	>	#ifdef IS_MPI
1141	>	f_Col(1,atom2) = f_Col(1,atom2) + fg(1)
1142	>	f_Col(2,atom2) = f_Col(2,atom2) + fg(2)
1143	>	f_Col(3,atom2) = f_Col(3,atom2) + fg(3)
1144	>	#else
1145	>	f(1,atom2) = f(1,atom2) + fg(1)
1146	>	f(2,atom2) = f(2,atom2) + fg(2)
1147	>	f(3,atom2) = f(3,atom2) + fg(3)
1148	>	#endif
1149	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1150	>	! find the distance between the atom and the center of
1151	>	! the cutoff group:
1152	>	#ifdef IS_MPI
1153	>	call get_interatomic_vector(q_Col(:,atom2), &
1154	>	q_group_Col(:,j), dag, rag)
1155	>	#else
1156	>	call get_interatomic_vector(q(:,atom2), &
1157	>	q_group(:,j), dag, rag)
1158	>	#endif
1159	>	call add_stress_tensor(dag,fg,tau)
1160	>	endif
1161	>
1162	>	enddo
1163	>	endif
1164	>	if (do_stress.and.(.not.SIM_uses_AtomicVirial)) then
1165	>	call add_stress_tensor(d_grp, fij, tau)
1166	>	endif
1167		endif
911	–
912	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1168		endif
1169	<	end if
1169	>	endif
1170		enddo
1171	+
1172		enddo outer
1173
1174		if (update_nlist) then
#	Line 972 | Line 1228 | contains
1228
1229		if (do_pot) then
1230		! scatter/gather pot_row into the members of my column
1231	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1232	<
1231	>	do i = 1,LR_POT_TYPES
1232	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1233	>	end do
1234		! scatter/gather pot_local into all other procs
1235		! add resultant to get total pot
1236		do i = 1, nlocal
1237	<	pot_local = pot_local + pot_Temp(i)
1237	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1238	>	+ pot_Temp(1:LR_POT_TYPES,i)
1239		enddo
1240
1241		pot_Temp = 0.0_DP
1242	<
1243	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1242	>	do i = 1,LR_POT_TYPES
1243	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1244	>	end do
1245		do i = 1, nlocal
1246	<	pot_local = pot_local + pot_Temp(i)
1246	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1247	>	+ pot_Temp(1:LR_POT_TYPES,i)
1248		enddo
1249
1250		endif
1251		#endif
1252
1253	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1253	>	if (SIM_requires_postpair_calc) then
1254	>	do i = 1, nlocal
1255	>
1256	>	! we loop only over the local atoms, so we don't need row and column
1257	>	! lookups for the types
1258	>
1259	>	me_i = atid(i)
1260	>
1261	>	! is the atom electrostatic?  See if it would have an
1262	>	! electrostatic interaction with itself
1263	>	iHash = InteractionHash(me_i,me_i)
1264
1265	<	if (FF_uses_RF .and. SIM_uses_RF) then
996	<
1265	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1266		#ifdef IS_MPI
1267	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1268	<	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)
1267	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1268	>	t, do_pot)
1269		#else
1270	<	me_i = atid(i)
1270	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1271	>	t, do_pot)
1272		#endif
1273	<	iMap = InteractionHash(me_i,me_j)
1273	>	endif
1274	>
1275	>
1276	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1277
1278	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1279	<
1280	<	mu_i = getDipoleMoment(me_i)
1281	<
1282	<	!! The reaction field needs to include a self contribution
1283	<	!! to the field:
1284	<	call accumulate_self_rf(i, mu_i, eFrame)
1285	<	!! Get the reaction field contribution to the
1286	<	!! potential and torques:
1287	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1278	>	! loop over the excludes to accumulate RF stuff we've
1279	>	! left out of the normal pair loop
1280	>
1281	>	do i1 = 1, nSkipsForAtom(i)
1282	>	j = skipsForAtom(i, i1)
1283	>
1284	>	! prevent overcounting of the skips
1285	>	if (i.lt.j) then
1286	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1287	>	rVal = sqrt(ratmsq)
1288	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1289		#ifdef IS_MPI
1290	<	pot_local = pot_local + rfpot
1290	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1291	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1292		#else
1293	<	pot = pot + rfpot
1293	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1294	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1295	>	#endif
1296	>	endif
1297	>	enddo
1298	>	endif
1299
1300	+	if (do_box_dipole) then
1301	+	#ifdef IS_MPI
1302	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1303	+	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1304	+	pChgCount_local, nChgCount_local)
1305	+	#else
1306	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1307	+	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1308		#endif
1309	<	endif
1310	<	enddo
1033	<	endif
1309	>	endif
1310	>	enddo
1311		endif
1312
1036	–
1313		#ifdef IS_MPI
1038	–
1314		if (do_pot) then
1315	<	pot = pot + pot_local
1316	<	!! we assume the c code will do the allreduce to get the total potential
1317	<	!! we could do it right here if we needed to...
1315	>	#ifdef SINGLE_PRECISION
1316	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1317	>	mpi_comm_world,mpi_err)
1318	>	#else
1319	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1320	>	mpi_sum, mpi_comm_world,mpi_err)
1321	>	#endif
1322		endif
1323	+
1324	+	if (do_box_dipole) then
1325
1326	<	if (do_stress) then
1327	<	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1328	<	mpi_comm_world,mpi_err)
1329	<	call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1330	<	mpi_comm_world,mpi_err)
1331	<	endif
1332	<
1326	>	#ifdef SINGLE_PRECISION
1327	>	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1328	>	mpi_comm_world, mpi_err)
1329	>	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1330	>	mpi_comm_world, mpi_err)
1331	>	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1332	>	mpi_comm_world, mpi_err)
1333	>	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1334	>	mpi_comm_world, mpi_err)
1335	>	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1336	>	mpi_comm_world, mpi_err)
1337	>	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1338	>	mpi_comm_world, mpi_err)
1339	>	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1340	>	mpi_comm_world, mpi_err)
1341		#else
1342	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1343	+	mpi_comm_world, mpi_err)
1344	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1345	+	mpi_comm_world, mpi_err)
1346	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1347	+	mpi_sum, mpi_comm_world, mpi_err)
1348	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1349	+	mpi_sum, mpi_comm_world, mpi_err)
1350	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1351	+	mpi_sum, mpi_comm_world, mpi_err)
1352	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1353	+	mpi_sum, mpi_comm_world, mpi_err)
1354	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1355	+	mpi_sum, mpi_comm_world, mpi_err)
1356	+	#endif
1357
1054	–	if (do_stress) then
1055	–	tau = tau_Temp
1056	–	virial = virial_Temp
1358		endif
1359	<
1359	>
1360		#endif
1361
1362	+	if (do_box_dipole) then
1363	+	! first load the accumulated dipole moment (if dipoles were present)
1364	+	boxDipole(1) = dipVec(1)
1365	+	boxDipole(2) = dipVec(2)
1366	+	boxDipole(3) = dipVec(3)
1367	+
1368	+	! now include the dipole moment due to charges
1369	+	! use the lesser of the positive and negative charge totals
1370	+	if (nChg .le. pChg) then
1371	+	chg_value = nChg
1372	+	else
1373	+	chg_value = pChg
1374	+	endif
1375	+
1376	+	! find the average positions
1377	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1378	+	pChgPos = pChgPos / pChgCount
1379	+	nChgPos = nChgPos / nChgCount
1380	+	endif
1381	+
1382	+	! dipole is from the negative to the positive (physics notation)
1383	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1384	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1385	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1386	+
1387	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1388	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1389	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1390	+
1391	+	endif
1392	+
1393		end subroutine do_force_loop
1394
1395		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1396	<	eFrame, A, f, t, pot, vpair, fpair)
1396	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1397
1398	<	real( kind = dp ) :: pot, vpair, sw
1398	>	real( kind = dp ) :: vpair, sw
1399	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1400		real( kind = dp ), dimension(3) :: fpair
1401		real( kind = dp ), dimension(nLocal)   :: mfact
1402		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1074 | Line 1407 | contains
1407		logical, intent(inout) :: do_pot
1408		integer, intent(in) :: i, j
1409		real ( kind = dp ), intent(inout) :: rijsq
1410	<	real ( kind = dp )                :: r
1410	>	real ( kind = dp ), intent(inout) :: r_grp
1411		real ( kind = dp ), intent(inout) :: d(3)
1412	<	real ( kind = dp ) :: ebalance
1412	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1413	>	real ( kind = dp ), intent(inout) :: rCut
1414	>	real ( kind = dp ) :: r
1415	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1416		integer :: me_i, me_j
1417	+	integer :: k
1418
1419	<	integer :: iMap
1419	>	integer :: iHash
1420
1421		r = sqrt(rijsq)
1422	<	vpair = 0.0d0
1423	<	fpair(1:3) = 0.0d0
1422	>
1423	>	vpair = 0.0_dp
1424	>	fpair(1:3) = 0.0_dp
1425
1426		#ifdef IS_MPI
1427		me_i = atid_row(i)
#	Line 1093 | Line 1431 | contains
1431		me_j = atid(j)
1432		#endif
1433
1434	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1435	<
1436	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1437	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1434	>	iHash = InteractionHash(me_i, me_j)
1435	>
1436	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1437	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1438	>	pot(VDW_POT), f, do_pot)
1439		endif
1440	<
1441	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1442	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1443	<	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	<
1440	>
1441	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1442	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1443	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1444		endif
1445	<
1446	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1445	>
1446	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1447		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1448	<	pot, A, f, t, do_pot)
1448	>	pot(HB_POT), A, f, t, do_pot)
1449		endif
1450	<
1451	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1450	>
1451	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1452		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1453	<	pot, A, f, t, do_pot)
1453	>	pot(HB_POT), A, f, t, do_pot)
1454		endif
1124	–
1125	–	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1126	–	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1127	–	pot, A, f, t, do_pot)
1128	–	endif
1455
1456	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1457	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1458	<	!           pot, A, f, t, do_pot)
1456	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1457	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1458	>	pot(VDW_POT), A, f, t, do_pot)
1459		endif
1460	<
1461	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1462	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1463	<	do_pot)
1460	>
1461	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1462	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1463	>	pot(VDW_POT), A, f, t, do_pot)
1464		endif
1465	<
1466	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1467	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1468	<	pot, A, f, t, do_pot)
1465	>
1466	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1467	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1468	>	pot(METALLIC_POT), f, do_pot)
1469		endif
1470	<
1471	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1470	>
1471	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1472		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1473	<	pot, A, f, t, do_pot)
1473	>	pot(VDW_POT), A, f, t, do_pot)
1474		endif
1475
1476	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1477	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1478	+	pot(VDW_POT), A, f, t, do_pot)
1479	+	endif
1480	+
1481	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1482	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1483	+	pot(METALLIC_POT), f, do_pot)
1484	+	endif
1485	+
1486		end subroutine do_pair
1487
1488	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1488	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1489		do_pot, do_stress, eFrame, A, f, t, pot)
1490
1491	<	real( kind = dp ) :: pot, sw
1491	>	real( kind = dp ) :: sw
1492	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1493		real( kind = dp ), dimension(9,nLocal) :: eFrame
1494		real (kind=dp), dimension(9,nLocal) :: A
1495		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1160 | Line 1497 | contains
1497
1498		logical, intent(inout) :: do_pot, do_stress
1499		integer, intent(in) :: i, j
1500	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1500	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1501		real ( kind = dp )                :: r, rc
1502		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1503
1504	<	integer :: me_i, me_j, iMap
1504	>	integer :: me_i, me_j, iHash
1505
1506	+	r = sqrt(rijsq)
1507	+
1508		#ifdef IS_MPI
1509		me_i = atid_row(i)
1510		me_j = atid_col(j)
#	Line 1174 | Line 1513 | contains
1513		me_j = atid(j)
1514		#endif
1515
1516	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1516	>	iHash = InteractionHash(me_i, me_j)
1517
1518	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1519	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1518	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1519	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1520		endif
1521	+
1522	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1523	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1524	+	endif
1525
1526		end subroutine do_prepair
1527
1528
1529		subroutine do_preforce(nlocal,pot)
1530		integer :: nlocal
1531	<	real( kind = dp ) :: pot
1531	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1532
1533		if (FF_uses_EAM .and. SIM_uses_EAM) then
1534	<	call calc_EAM_preforce_Frho(nlocal,pot)
1534	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1535		endif
1536	<
1537	<
1536	>	if (FF_uses_SC .and. SIM_uses_SC) then
1537	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1538	>	endif
1539		end subroutine do_preforce
1540
1541
#	Line 1203 | Line 1547 | contains
1547		real( kind = dp ) :: d(3), scaled(3)
1548		integer i
1549
1550	<	d(1:3) = q_j(1:3) - q_i(1:3)
1550	>	d(1) = q_j(1) - q_i(1)
1551	>	d(2) = q_j(2) - q_i(2)
1552	>	d(3) = q_j(3) - q_i(3)
1553
1554		! Wrap back into periodic box if necessary
1555		if ( SIM_uses_PBC ) then
1556
1557		if( .not.boxIsOrthorhombic ) then
1558		! calc the scaled coordinates.
1559	+	! scaled = matmul(HmatInv, d)
1560
1561	<	scaled = matmul(HmatInv, d)
1562	<
1561	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1562	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1563	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1564	>
1565		! wrap the scaled coordinates
1566
1567	<	scaled = scaled  - anint(scaled)
1567	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1568	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1569	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1570
1220	–
1571		! calc the wrapped real coordinates from the wrapped scaled
1572		! coordinates
1573	+	! d = matmul(Hmat,scaled)
1574	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1575	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1576	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1577
1224	–	d = matmul(Hmat,scaled)
1225	–
1578		else
1579		! calc the scaled coordinates.
1580
1581	<	do i = 1, 3
1582	<	scaled(i) = d(i) * HmatInv(i,i)
1581	>	scaled(1) = d(1) * HmatInv(1,1)
1582	>	scaled(2) = d(2) * HmatInv(2,2)
1583	>	scaled(3) = d(3) * HmatInv(3,3)
1584	>
1585	>	! wrap the scaled coordinates
1586	>
1587	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1588	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1589	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1590
1591	<	! wrap the scaled coordinates
1591	>	! calc the wrapped real coordinates from the wrapped scaled
1592	>	! coordinates
1593
1594	<	scaled(i) = scaled(i) - anint(scaled(i))
1594	>	d(1) = scaled(1)*Hmat(1,1)
1595	>	d(2) = scaled(2)*Hmat(2,2)
1596	>	d(3) = scaled(3)*Hmat(3,3)
1597
1236	–	! calc the wrapped real coordinates from the wrapped scaled
1237	–	! coordinates
1238	–
1239	–	d(i) = scaled(i)*Hmat(i,i)
1240	–	enddo
1598		endif
1599
1600		endif
1601
1602	<	r_sq = dot_product(d,d)
1602	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1603
1604		end subroutine get_interatomic_vector
1605
#	Line 1274 | Line 1631 | contains
1631		pot_Col = 0.0_dp
1632		pot_Temp = 0.0_dp
1633
1277	–	rf_Row = 0.0_dp
1278	–	rf_Col = 0.0_dp
1279	–	rf_Temp = 0.0_dp
1280	–
1634		#endif
1635
1636		if (FF_uses_EAM .and. SIM_uses_EAM) then
1637		call clean_EAM()
1638		endif
1639
1287	–	rf = 0.0_dp
1288	–	tau_Temp = 0.0_dp
1289	–	virial_Temp = 0.0_dp
1640		end subroutine zero_work_arrays
1641
1642		function skipThisPair(atom1, atom2) result(skip_it)
#	Line 1373 | Line 1723 | contains
1723
1724		function FF_UsesDirectionalAtoms() result(doesit)
1725		logical :: doesit
1726	<	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
1726	>	doesit = FF_uses_DirectionalAtoms
1727		end function FF_UsesDirectionalAtoms
1728
1729		function FF_RequiresPrepairCalc() result(doesit)
1730		logical :: doesit
1731	<	doesit = FF_uses_EAM
1731	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1732	>	.or. FF_uses_MEAM
1733		end function FF_RequiresPrepairCalc
1734
1386	–	function FF_RequiresPostpairCalc() result(doesit)
1387	–	logical :: doesit
1388	–	doesit = FF_uses_RF
1389	–	end function FF_RequiresPostpairCalc
1390	–
1735		#ifdef PROFILE
1736		function getforcetime() result(totalforcetime)
1737		real(kind=dp) :: totalforcetime
#	Line 1397 | Line 1741 | contains
1741
1742		!! This cleans componets of force arrays belonging only to fortran
1743
1744	<	subroutine add_stress_tensor(dpair, fpair)
1744	>	subroutine add_stress_tensor(dpair, fpair, tau)
1745
1746		real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1747	+	real( kind = dp ), dimension(9), intent(inout) :: tau
1748
1749		! because the d vector is the rj - ri vector, and
1750		! because fx, fy, fz are the force on atom i, we need a
1751		! negative sign here:
1752
1753	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1754	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1755	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1756	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1757	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1758	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1759	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1760	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1761	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1753	>	tau(1) = tau(1) - dpair(1) * fpair(1)
1754	>	tau(2) = tau(2) - dpair(1) * fpair(2)
1755	>	tau(3) = tau(3) - dpair(1) * fpair(3)
1756	>	tau(4) = tau(4) - dpair(2) * fpair(1)
1757	>	tau(5) = tau(5) - dpair(2) * fpair(2)
1758	>	tau(6) = tau(6) - dpair(2) * fpair(3)
1759	>	tau(7) = tau(7) - dpair(3) * fpair(1)
1760	>	tau(8) = tau(8) - dpair(3) * fpair(2)
1761	>	tau(9) = tau(9) - dpair(3) * fpair(3)
1762
1418	–	virial_Temp = virial_Temp + &
1419	–	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1420	–
1763		end subroutine add_stress_tensor
1764
1765		end module doForces

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