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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 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 1.13 2005-04-15 22:03:37 gezelter Exp $, $Date: 2005-04-15 22:03:37 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $
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
80	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .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
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
95		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
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
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_Shapes
105	<	logical, save :: SIM_uses_FLARB
110	<	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	<	real(kind=dp), save :: rlist, rlistsq
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
120	–	public :: setRlistDF
127
128		#ifdef PROFILE
129		public :: getforcetime
#	Line 125 | Line 131 | module doForces
131		real :: forceTimeInitial, forceTimeFinal
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	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
139	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
140	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
141
142	<	type :: Properties
143	<	logical :: is_Directional   = .false.
131	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
142	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
143	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
144
145	<	type(Properties), dimension(:),allocatable :: PropertyMap
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	<	subroutine setRlistDF( this_rlist )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
158	>	subroutine createInteractionHash()
159		integer :: nAtypes
160	–	integer :: status
160		integer :: i
161	<	logical :: thisProperty
162	<	real (kind=DP) :: thisDPproperty
161	>	integer :: j
162	>	integer :: iHash
163	>	!! Test Types
164	>	logical :: i_is_LJ
165	>	logical :: i_is_Elect
166	>	logical :: i_is_Sticky
167	>	logical :: i_is_StickyP
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
176	>	logical :: j_is_StickyP
177	>	logical :: j_is_GB
178	>	logical :: j_is_EAM
179	>	logical :: j_is_Shape
180	>	logical :: j_is_SC
181	>	logical :: j_is_MEAM
182	>	real(kind=dp) :: myRcut
183
184	<	status = 0
185	<
184	>	if (.not. associated(atypes)) then
185	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
186	>	return
187	>	endif
188	>
189		nAtypes = getSize(atypes)
190	<
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(PropertyMap)) then
197	<	allocate(PropertyMap(nAtypes))
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_Directional", thisProperty)
212	<	PropertyMap(i)%is_Directional = thisProperty
211	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
212	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
213	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
214	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
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	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
221	>	do j = i, nAtypes
222
223	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
224	<	PropertyMap(i)%is_Electrostatic = thisProperty
223	>	iHash = 0
224	>	myRcut = 0.0_dp
225
226	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
227	<	PropertyMap(i)%is_Charge = thisProperty
226	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
227	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
228	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
229	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
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	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
237	<	PropertyMap(i)%is_Dipole = thisProperty
236	>	if (i_is_LJ .and. j_is_LJ) then
237	>	iHash = ior(iHash, LJ_PAIR)
238	>	endif
239	>
240	>	if (i_is_Elect .and. j_is_Elect) then
241	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
242	>	endif
243	>
244	>	if (i_is_Sticky .and. j_is_Sticky) then
245	>	iHash = ior(iHash, STICKY_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
249	<	PropertyMap(i)%is_Quadrupole = thisProperty
248	>	if (i_is_StickyP .and. j_is_StickyP) then
249	>	iHash = ior(iHash, STICKYPOWER_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
253	<	PropertyMap(i)%is_Sticky = thisProperty
254	<
200	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
201	<	PropertyMap(i)%is_GayBerne = thisProperty
252	>	if (i_is_EAM .and. j_is_EAM) then
253	>	iHash = ior(iHash, EAM_PAIR)
254	>	endif
255
256	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
257	<	PropertyMap(i)%is_EAM = thisProperty
256	>	if (i_is_SC .and. j_is_SC) then
257	>	iHash = ior(iHash, SC_PAIR)
258	>	endif
259
260	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
261	<	PropertyMap(i)%is_Shape = thisProperty
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)
263
264	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
265	<	PropertyMap(i)%is_FLARB = thisProperty
266	<	end do
264	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
265	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
266	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
267
213	–	havePropertyMap = .true.
268
269	<	end subroutine createPropertyMap
269	>	InteractionHash(i,j) = iHash
270	>	InteractionHash(j,i) = iHash
271
272	<	subroutine setSimVariables()
218	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
219	<	SIM_uses_LennardJones = SimUsesLennardJones()
220	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
221	<	SIM_uses_Charges = SimUsesCharges()
222	<	SIM_uses_Dipoles = SimUsesDipoles()
223	<	SIM_uses_Sticky = SimUsesSticky()
224	<	SIM_uses_GayBerne = SimUsesGayBerne()
225	<	SIM_uses_EAM = SimUsesEAM()
226	<	SIM_uses_Shapes = SimUsesShapes()
227	<	SIM_uses_FLARB = SimUsesFLARB()
228	<	SIM_uses_RF = SimUsesRF()
229	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
230	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
231	<	SIM_uses_PBC = SimUsesPBC()
272	>	end do
273
274	<	haveSIMvariables = .true.
274	>	end do
275
276	<	return
277	<	end subroutine setSimVariables
276	>	haveInteractionHash = .true.
277	>	end subroutine createInteractionHash
278
279	<	subroutine doReadyCheck(error)
239	<	integer, intent(out) :: error
279	>	subroutine createGtypeCutoffMap()
280
281	<	integer :: myStatus
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	<	error = 0
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	<	if (.not. havePropertyMap) then
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	<	myStatus = 0
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	>	if(.not.allocated(groupMaxCutoffRow)) then
383	>	allocate(groupMaxCutoffRow(iend))
384	>	else
385	>	deallocate(groupMaxCutoffRow)
386	>	allocate(groupMaxCutoffRow(iend))
387	>	end if
388
389	<	call createPropertyMap(myStatus)
389	>	if(.not.allocated(gtypeMaxCutoffRow)) then
390	>	allocate(gtypeMaxCutoffRow(iend))
391	>	else
392	>	deallocate(gtypeMaxCutoffRow)
393	>	allocate(gtypeMaxCutoffRow(iend))
394	>	endif
395
396	<	if (myStatus .ne. 0) then
397	<	write(default_error, *) 'createPropertyMap failed in doForces!'
398	<	error = -1
399	<	return
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	>	groupMaxCutoffCol = 0.0_dp
420	>	gtypeMaxCutoffCol = 0.0_dp
421	>
422	>	#endif
423	>	groupMaxCutoffRow = 0.0_dp
424	>	gtypeMaxCutoffRow = 0.0_dp
425	>
426	>
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
667	+	integer :: myStatus
668	+
669	+	error = 0
670	+
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 288 | Line 711 | contains
711		end subroutine doReadyCheck
712
713
714	<	subroutine init_FF(use_RF_c, thisStat)
714	>	subroutine init_FF(thisStat)
715
293	–	logical, intent(in) :: use_RF_c
294	–
716		integer, intent(out) :: thisStat
717		integer :: my_status, nMatches
718		integer, pointer :: MatchList(:) => null()
298	–	real(kind=dp) :: rcut, rrf, rt, dielect
719
720		!! assume things are copacetic, unless they aren't
721		thisStat = 0
722
303	–	!! Fortran's version of a cast:
304	–	FF_uses_RF = use_RF_c
305	–
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 310 | Line 727 | contains
727		!! interactions are used by the force field.
728
729		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
730		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
731		FF_uses_GayBerne = .false.
732		FF_uses_EAM = .false.
733	<	FF_uses_Shapes = .false.
321	<	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
327	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
328	–	nMatches, MatchList)
329	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
330	–
331	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332	–	nMatches, MatchList)
333	–	if (nMatches .gt. 0) then
334	–	FF_uses_Electrostatics = .true.
335	–	endif
336	–
337	–	call getMatchingElementList(atypes, "is_Charge", .true., &
338	–	nMatches, MatchList)
339	–	if (nMatches .gt. 0) then
340	–	FF_uses_Charges = .true.
341	–	FF_uses_Electrostatics = .true.
342	–	endif
343	–
739		call getMatchingElementList(atypes, "is_Dipole", .true., &
740		nMatches, MatchList)
741	<	if (nMatches .gt. 0) then
742	<	FF_uses_Dipoles = .true.
348	<	FF_uses_Electrostatics = .true.
349	<	FF_uses_DirectionalAtoms = .true.
350	<	endif
351	<
352	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353	<	nMatches, MatchList)
354	<	if (nMatches .gt. 0) then
355	<	FF_uses_Quadrupoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
359	<
360	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	<	MatchList)
362	<	if (nMatches .gt. 0) then
363	<	FF_uses_Sticky = .true.
364	<	FF_uses_DirectionalAtoms = .true.
365	<	endif
366	<
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
370	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	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)
379	<	if (nMatches .gt. 0) then
380	<	FF_uses_Shapes = .true.
381	<	FF_uses_DirectionalAtoms = .true.
382	<	endif
750	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
751	>	if (nMatches .gt. 0) FF_uses_SC = .true.
752
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
753
388	–	!! Assume sanity (for the sake of argument)
754		haveSaneForceField = .true.
755
391	–	!! check to make sure the FF_uses_RF setting makes sense
392	–
393	–	if (FF_uses_dipoles) then
394	–	if (FF_uses_RF) then
395	–	dielect = getDielect()
396	–	call initialize_rf(dielect)
397	–	endif
398	–	else
399	–	if (FF_uses_RF) then
400	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
401	–	thisStat = -1
402	–	haveSaneForceField = .false.
403	–	return
404	–	endif
405	–	endif
406	–
407	–	!sticky module does not contain check_sticky_FF anymore
408	–	!if (FF_uses_sticky) then
409	–	!   call check_sticky_FF(my_status)
410	–	!   if (my_status /= 0) then
411	–	!      thisStat = -1
412	–	!      haveSaneForceField = .false.
413	–	!      return
414	–	!   end if
415	–	!endif
416	–
756		if (FF_uses_EAM) then
757		call init_EAM_FF(my_status)
758		if (my_status /= 0) then
#	Line 424 | Line 763 | contains
763		end if
764		endif
765
427	–	if (FF_uses_GayBerne) then
428	–	call check_gb_pair_FF(my_status)
429	–	if (my_status .ne. 0) then
430	–	thisStat = -1
431	–	haveSaneForceField = .false.
432	–	return
433	–	endif
434	–	endif
435	–
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
766		if (.not. haveNeighborList) then
767		!! Create neighbor lists
768		call expandNeighborList(nLocal, my_status)
#	Line 469 | 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 488 | 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 499 | Line 828 | contains
828		integer :: localError
829		integer :: propPack_i, propPack_j
830		integer :: loopStart, loopEnd, loop
831	+	integer :: iHash
832	+	integer :: i1
833
834	<	real(kind=dp) :: listSkin = 1.0
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 564 | 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 618 | Line 995 | contains
995		endif
996
997		#ifdef IS_MPI
998	+	me_j = atid_col(j)
999		call get_interatomic_vector(q_group_Row(:,i), &
1000		q_group_Col(:,j), d_grp, rgrpsq)
1001		#else
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 < rlistsq) then
1007	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1008		if (update_nlist) then
1009		nlist = nlist + 1
1010
#	Line 645 | 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)
1057	<	#else
1058	<	call get_interatomic_vector(q(:,atom1), &
1059	<	q(:,atom2), d_atm, ratmsq)
1060	<	#endif
680	<	endif
681	<
682	<	if (loop .eq. PREPAIR_LOOP) then
683	<	#ifdef IS_MPI
684	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
685	<	rgrpsq, d_grp, do_pot, do_stress, &
686	<	eFrame, A, f, t, pot_local)
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 do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1063	<	rgrpsq, d_grp, do_pot, do_stress, &
1064	<	eFrame, A, f, t, pot)
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
1068	>	#ifdef IS_MPI
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, 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	<
1111	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1112	<	atom1=groupListRow(ia)
1113	<	mf = mfactRow(atom1)
1114	<	#ifdef IS_MPI
1115	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1116	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1117	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1118	<	#else
724	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
725	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
726	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
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) + 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) + 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
731	<	atom2=groupListCol(jb)
732	<	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
736	<	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
740	<	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
744	–
745	–	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 805 | 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
829	<
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)
1269	<	do i = 1,nlocal
1270	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1271	<	end do
1267	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1268	>	t, do_pot)
1269	>	#else
1270	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1271	>	t, do_pot)
1272		#endif
1273	<
1274	<	do i = 1, nLocal
1275	<
1276	<	rfpot = 0.0_DP
1273	>	endif
1274	>
1275	>
1276	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1277	>
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	<	me_i = atid_row(i)
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	<	me_i = atid(i)
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 (PropertyMap(me_i)%is_Dipole) then
848	<
849	<	mu_i = getDipoleMoment(me_i)
850	<
851	<	!! The reaction field needs to include a self contribution
852	<	!! to the field:
853	<	call accumulate_self_rf(i, mu_i, eFrame)
854	<	!! Get the reaction field contribution to the
855	<	!! potential and torques:
856	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1300	>	if (do_box_dipole) then
1301		#ifdef IS_MPI
1302	<	pot_local = pot_local + rfpot
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	<	pot = pot + rfpot
1307	<
1306	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1307	>	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1308		#endif
1309	<	endif
1310	<	enddo
865	<	endif
1309	>	endif
1310	>	enddo
1311		endif
1312
868	–
1313		#ifdef IS_MPI
870	–
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
886	–	if (do_stress) then
887	–	tau = tau_Temp
888	–	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 906 | 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 ), 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 :: 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 922 | Line 1431 | contains
1431		me_j = atid(j)
1432		#endif
1433
1434	<	!    write(*,*) i, j, me_i, me_j
1435	<
1436	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1437	<
1438	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
930	<	PropertyMap(me_j)%is_LennardJones ) then
931	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932	<	endif
933	<
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 (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1442	<
1443	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
939	<	PropertyMap(me_j)%is_Electrostatic) then
940	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941	<	pot, eFrame, f, t, do_pot)
942	<	endif
943	<
944	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	<	if ( PropertyMap(me_i)%is_Dipole .and. &
946	<	PropertyMap(me_j)%is_Dipole) then
947	<	if (FF_uses_RF .and. SIM_uses_RF) then
948	<	call accumulate_rf(i, j, r, eFrame, sw)
949	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	<	endif
951	<	endif
952	<	endif
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	<
1447	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1448	<
958	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
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(HB_POT), A, f, t, do_pot)
1449		endif
1450	<
1451	<
1452	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1453	<
968	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
970	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
971	<	pot, A, f, t, do_pot)
972	<	endif
973	<
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(HB_POT), A, f, t, do_pot)
1454		endif
1455	<
1456	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1457	<
1458	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980	<	do_pot)
981	<	endif
982	<
1455	>
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	<
1462	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1463	<
988	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
989	<	if ( PropertyMap(me_i)%is_Shape .and. &
990	<	PropertyMap(me_j)%is_Shape ) then
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<
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(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(iHash, SHAPE_PAIR).ne.0 ) then
1472	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
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 1007 | 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	<	logical :: is_EAM_i, is_EAM_j
1504	>	integer :: me_i, me_j, iHash
1505
1016	–	integer :: me_i, me_j
1017	–
1018	–
1506		r = sqrt(rijsq)
1507	<	if (SIM_uses_molecular_cutoffs) then
1021	<	rc = sqrt(rcijsq)
1022	<	else
1023	<	rc = r
1024	<	endif
1025	<
1026	<
1507	>
1508		#ifdef IS_MPI
1509		me_i = atid_row(i)
1510		me_j = atid_col(j)
#	Line 1032 | Line 1513 | contains
1513		me_j = atid(j)
1514		#endif
1515
1516	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1516	>	iHash = InteractionHash(me_i, me_j)
1517
1518	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1519	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1039	<
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 1062 | 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	<
1073	<	scaled = matmul(HmatInv, d)
1559	>	! scaled = matmul(HmatInv, d)
1560
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
1079	–
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
1083	–	d = matmul(Hmat,scaled)
1084	–
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
1095	–	! calc the wrapped real coordinates from the wrapped scaled
1096	–	! coordinates
1097	–
1098	–	d(i) = scaled(i)*Hmat(i,i)
1099	–	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 1133 | Line 1631 | contains
1631		pot_Col = 0.0_dp
1632		pot_Temp = 0.0_dp
1633
1136	–	rf_Row = 0.0_dp
1137	–	rf_Col = 0.0_dp
1138	–	rf_Temp = 0.0_dp
1139	–
1634		#endif
1635
1636		if (FF_uses_EAM .and. SIM_uses_EAM) then
1637		call clean_EAM()
1638		endif
1639
1146	–	rf = 0.0_dp
1147	–	tau_Temp = 0.0_dp
1148	–	virial_Temp = 0.0_dp
1640		end subroutine zero_work_arrays
1641
1642		function skipThisPair(atom1, atom2) result(skip_it)
#	Line 1232 | Line 1723 | contains
1723
1724		function FF_UsesDirectionalAtoms() result(doesit)
1725		logical :: doesit
1726	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1236	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1237	<	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
1245	–	function FF_RequiresPostpairCalc() result(doesit)
1246	–	logical :: doesit
1247	–	doesit = FF_uses_RF
1248	–	end function FF_RequiresPostpairCalc
1249	–
1735		#ifdef PROFILE
1736		function getforcetime() result(totalforcetime)
1737		real(kind=dp) :: totalforcetime
#	Line 1256 | 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
1277	–	virial_Temp = virial_Temp + &
1278	–	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1279	–
1763		end subroutine add_stress_tensor
1764
1765		end module doForces

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