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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2261 by gezelter, Tue Jun 28 13:58:45 2005 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $
48	>	!! @version $Id: doForces.F90,v 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67	+	use interpolation
68		#ifdef IS_MPI
69		use mpiSimulation
70		#endif
#	Line 73 | Line 74 | module doForces
74
75		#define __FORTRAN90
76		#include "UseTheForce/fSwitchingFunction.h"
77	+	#include "UseTheForce/fCutoffPolicy.h"
78		#include "UseTheForce/DarkSide/fInteractionMap.h"
79	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
80
81	+
82		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
83		INTEGER, PARAMETER:: PAIR_LOOP    = 2
84
81	–	logical, save :: haveRlist = .false.
85		logical, save :: haveNeighborList = .false.
86		logical, save :: haveSIMvariables = .false.
87		logical, save :: haveSaneForceField = .false.
88	+	logical, save :: haveInteractionHash = .false.
89	+	logical, save :: haveGtypeCutoffMap = .false.
90	+	logical, save :: haveDefaultCutoffs = .false.
91	+	logical, save :: haveSkinThickness = .false.
92	+	logical, save :: haveElectrostaticSummationMethod = .false.
93	+	logical, save :: haveCutoffPolicy = .false.
94	+	logical, save :: VisitCutoffsAfterComputing = .false.
95
96		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
97		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_Sticky
93	–	logical, save :: FF_uses_StickyPower
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	<	logical, save :: FF_uses_Shapes
101	<	logical, save :: FF_uses_FLARB
102	<	logical, save :: FF_uses_RF
100	>	logical, save :: FF_uses_SC
101	>	logical, save :: FF_uses_MEAM
102	>
103
104		logical, save :: SIM_uses_DirectionalAtoms
101	–	logical, save :: SIM_uses_LennardJones
102	–	logical, save :: SIM_uses_Electrostatics
103	–	logical, save :: SIM_uses_Charges
104	–	logical, save :: SIM_uses_Dipoles
105	–	logical, save :: SIM_uses_Quadrupoles
106	–	logical, save :: SIM_uses_Sticky
107	–	logical, save :: SIM_uses_StickyPower
108	–	logical, save :: SIM_uses_GayBerne
105		logical, save :: SIM_uses_EAM
106	<	logical, save :: SIM_uses_Shapes
107	<	logical, save :: SIM_uses_FLARB
112	<	logical, save :: SIM_uses_RF
106	>	logical, save :: SIM_uses_SC
107	>	logical, save :: SIM_uses_MEAM
108		logical, save :: SIM_requires_postpair_calc
109		logical, save :: SIM_requires_prepair_calc
110		logical, save :: SIM_uses_PBC
116	–	logical, save :: SIM_uses_molecular_cutoffs
111
112	<	!!!GO AWAY---------
113	<	!!!!!real(kind=dp), save :: rlist, rlistsq
112	>	integer, save :: electrostaticSummationMethod
113	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114
115	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116	+	real(kind=dp), save :: skinThickness
117	+	logical, save :: defaultDoShift
118	+
119		public :: init_FF
120	+	public :: setCutoffs
121	+	public :: cWasLame
122	+	public :: setElectrostaticMethod
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
123	–	!  public :: setRlistDF
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 128 | Line 130 | module doForces
130		real :: forceTimeInitial, forceTimeFinal
131		integer :: nLoops
132		#endif
131	–
132	–	type, public :: Interaction
133	–	integer :: InteractionHash
134	–	real(kind=dp) :: rCut
135	–	end type Interaction
133
134	<	type(Interaction), dimension(:,:),allocatable :: InteractionMap
135	<
136	<	!public :: addInteraction
137	<	!public :: setInteractionHash
138	<	!public :: getInteractionHash
139	<	public :: createInteractionMap
140	<
134	>	!! Variables for cutoff mapping and interaction mapping
135	>	! Bit hash to determine pair-pair interactions.
136	>	integer, dimension(:,:), allocatable :: InteractionHash
137	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
138	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
139	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
140	>
141	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
142	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
143	>
144	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
145	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
146	>	type ::gtypeCutoffs
147	>	real(kind=dp) :: rcut
148	>	real(kind=dp) :: rcutsq
149	>	real(kind=dp) :: rlistsq
150	>	end type gtypeCutoffs
151	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152	>
153		contains
154
155	<
147	<	subroutine createInteractionMap(status)
155	>	subroutine createInteractionHash()
156		integer :: nAtypes
149	–	integer :: status
157		integer :: i
158		integer :: j
159	<	integer :: ihash
160	<	real(kind=dp) :: myRcut
154	<	! Test Types
159	>	integer :: iHash
160	>	!! Test Types
161		logical :: i_is_LJ
162		logical :: i_is_Elect
163		logical :: i_is_Sticky
#	Line 159 | Line 165 | contains
165		logical :: i_is_GB
166		logical :: i_is_EAM
167		logical :: i_is_Shape
168	+	logical :: i_is_SC
169	+	logical :: i_is_MEAM
170		logical :: j_is_LJ
171		logical :: j_is_Elect
172		logical :: j_is_Sticky
#	Line 166 | Line 174 | contains
174		logical :: j_is_GB
175		logical :: j_is_EAM
176		logical :: j_is_Shape
177	<
178	<
177	>	logical :: j_is_SC
178	>	logical :: j_is_MEAM
179	>	real(kind=dp) :: myRcut
180	>
181		if (.not. associated(atypes)) then
182	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
173	<	status = -1
182	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
183		return
184		endif
185
186		nAtypes = getSize(atypes)
187
188		if (nAtypes == 0) then
189	<	status = -1
189	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
190		return
191		end if
192
193	<	if (.not. allocated(InteractionMap)) then
194	<	allocate(InteractionMap(nAtypes,nAtypes))
193	>	if (.not. allocated(InteractionHash)) then
194	>	allocate(InteractionHash(nAtypes,nAtypes))
195	>	else
196	>	deallocate(InteractionHash)
197	>	allocate(InteractionHash(nAtypes,nAtypes))
198		endif
199	+
200	+	if (.not. allocated(atypeMaxCutoff)) then
201	+	allocate(atypeMaxCutoff(nAtypes))
202	+	else
203	+	deallocate(atypeMaxCutoff)
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	endif
206
207		do i = 1, nAtypes
208		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 193 | Line 212 | contains
212		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
213		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
214		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
215	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
216	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
217
218		do j = i, nAtypes
219
#	Line 206 | Line 227 | contains
227		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
228		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
229		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
230	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
231	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
232
233		if (i_is_LJ .and. j_is_LJ) then
234		iHash = ior(iHash, LJ_PAIR)
#	Line 227 | Line 250 | contains
250		iHash = ior(iHash, EAM_PAIR)
251		endif
252
253	+	if (i_is_SC .and. j_is_SC) then
254	+	iHash = ior(iHash, SC_PAIR)
255	+	endif
256	+
257		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
258		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
259		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 236 | Line 263 | contains
263		if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
264
265
266	<	InteractionMap(i,j)%InteractionHash = iHash
267	<	InteractionMap(j,i)%InteractionHash = iHash
266	>	InteractionHash(i,j) = iHash
267	>	InteractionHash(j,i) = iHash
268
269		end do
270
271		end do
245	–	end subroutine createInteractionMap
272
273	+	haveInteractionHash = .true.
274	+	end subroutine createInteractionHash
275
276	+	subroutine createGtypeCutoffMap()
277
278	<	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
279	<	!!$  subroutine setRlistDF( this_rlist )
280	<	!!$
281	<	!!$   real(kind=dp) :: this_rlist
282	<	!!$
283	<	!!$    rlist = this_rlist
284	<	!!$    rlistsq = rlist * rlist
285	<	!!$
286	<	!!$    haveRlist = .true.
258	<	!!$
259	<	!!$  end subroutine setRlistDF
278	>	logical :: i_is_LJ
279	>	logical :: i_is_Elect
280	>	logical :: i_is_Sticky
281	>	logical :: i_is_StickyP
282	>	logical :: i_is_GB
283	>	logical :: i_is_EAM
284	>	logical :: i_is_Shape
285	>	logical :: i_is_SC
286	>	logical :: GtypeFound
287
288	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
289	+	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
290	+	integer :: nGroupsInRow
291	+	integer :: nGroupsInCol
292	+	integer :: nGroupTypesRow,nGroupTypesCol
293	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
294	+	real(kind=dp) :: biggestAtypeCutoff
295
296	<	subroutine setSimVariables()
297	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
298	<	SIM_uses_LennardJones = SimUsesLennardJones()
299	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
300	<	SIM_uses_Charges = SimUsesCharges()
301	<	SIM_uses_Dipoles = SimUsesDipoles()
302	<	SIM_uses_Sticky = SimUsesSticky()
303	<	SIM_uses_StickyPower = SimUsesStickyPower()
304	<	SIM_uses_GayBerne = SimUsesGayBerne()
305	<	SIM_uses_EAM = SimUsesEAM()
306	<	SIM_uses_Shapes = SimUsesShapes()
307	<	SIM_uses_FLARB = SimUsesFLARB()
308	<	SIM_uses_RF = SimUsesRF()
309	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
310	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
311	<	SIM_uses_PBC = SimUsesPBC()
296	>	if (.not. haveInteractionHash) then
297	>	call createInteractionHash()
298	>	endif
299	>	#ifdef IS_MPI
300	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
301	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
302	>	#endif
303	>	nAtypes = getSize(atypes)
304	>	! Set all of the initial cutoffs to zero.
305	>	atypeMaxCutoff = 0.0_dp
306	>	do i = 1, nAtypes
307	>	if (SimHasAtype(i)) then
308	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
309	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
310	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
311	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
312	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
313	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
314	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
315	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
316	>
317	>	if (haveDefaultCutoffs) then
318	>	atypeMaxCutoff(i) = defaultRcut
319	>	else
320	>	if (i_is_LJ) then
321	>	thisRcut = getSigma(i) * 2.5_dp
322	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
323	>	endif
324	>	if (i_is_Elect) then
325	>	thisRcut = defaultRcut
326	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
327	>	endif
328	>	if (i_is_Sticky) then
329	>	thisRcut = getStickyCut(i)
330	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
331	>	endif
332	>	if (i_is_StickyP) then
333	>	thisRcut = getStickyPowerCut(i)
334	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	>	endif
336	>	if (i_is_GB) then
337	>	thisRcut = getGayBerneCut(i)
338	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
339	>	endif
340	>	if (i_is_EAM) then
341	>	thisRcut = getEAMCut(i)
342	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
343	>	endif
344	>	if (i_is_Shape) then
345	>	thisRcut = getShapeCut(i)
346	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347	>	endif
348	>	if (i_is_SC) then
349	>	thisRcut = getSCCut(i)
350	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	>	endif
352	>	endif
353	>
354	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
355	>	biggestAtypeCutoff = atypeMaxCutoff(i)
356	>	endif
357
358	<	haveSIMvariables = .true.
358	>	endif
359	>	enddo
360	>
361	>	istart = 1
362	>	jstart = 1
363	>	#ifdef IS_MPI
364	>	iend = nGroupsInRow
365	>	jend = nGroupsInCol
366	>	#else
367	>	iend = nGroups
368	>	jend = nGroups
369	>	#endif
370	>
371	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
372	>	if(.not.allocated(groupToGtypeRow)) then
373	>	!  allocate(groupToGtype(iend))
374	>	allocate(groupToGtypeRow(iend))
375	>	else
376	>	deallocate(groupToGtypeRow)
377	>	allocate(groupToGtypeRow(iend))
378	>	endif
379	>	if(.not.allocated(groupMaxCutoffRow)) then
380	>	allocate(groupMaxCutoffRow(iend))
381	>	else
382	>	deallocate(groupMaxCutoffRow)
383	>	allocate(groupMaxCutoffRow(iend))
384	>	end if
385
386	<	return
387	<	end subroutine setSimVariables
386	>	if(.not.allocated(gtypeMaxCutoffRow)) then
387	>	allocate(gtypeMaxCutoffRow(iend))
388	>	else
389	>	deallocate(gtypeMaxCutoffRow)
390	>	allocate(gtypeMaxCutoffRow(iend))
391	>	endif
392
284	–	subroutine doReadyCheck(error)
285	–	integer, intent(out) :: error
393
394	<	integer :: myStatus
394	>	#ifdef IS_MPI
395	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
396	>	if(.not.associated(groupToGtypeCol)) then
397	>	allocate(groupToGtypeCol(jend))
398	>	else
399	>	deallocate(groupToGtypeCol)
400	>	allocate(groupToGtypeCol(jend))
401	>	end if
402
403	<	error = 0
403	>	if(.not.associated(groupMaxCutoffCol)) then
404	>	allocate(groupMaxCutoffCol(jend))
405	>	else
406	>	deallocate(groupMaxCutoffCol)
407	>	allocate(groupMaxCutoffCol(jend))
408	>	end if
409	>	if(.not.associated(gtypeMaxCutoffCol)) then
410	>	allocate(gtypeMaxCutoffCol(jend))
411	>	else
412	>	deallocate(gtypeMaxCutoffCol)
413	>	allocate(gtypeMaxCutoffCol(jend))
414	>	end if
415
416	<	if (.not. haveInteractionMap) then
416	>	groupMaxCutoffCol = 0.0_dp
417	>	gtypeMaxCutoffCol = 0.0_dp
418
419	<	myStatus = 0
419	>	#endif
420	>	groupMaxCutoffRow = 0.0_dp
421	>	gtypeMaxCutoffRow = 0.0_dp
422
295	–	call createInteractionMap(myStatus)
423
424	<	if (myStatus .ne. 0) then
425	<	write(default_error, *) 'createInteractionMap failed in doForces!'
426	<	error = -1
427	<	return
424	>	!! first we do a single loop over the cutoff groups to find the
425	>	!! largest cutoff for any atypes present in this group.  We also
426	>	!! create gtypes at this point.
427	>
428	>	tol = 1.0d-6
429	>	nGroupTypesRow = 0
430	>	nGroupTypesCol = 0
431	>	do i = istart, iend
432	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
433	>	groupMaxCutoffRow(i) = 0.0_dp
434	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
435	>	atom1 = groupListRow(ia)
436	>	#ifdef IS_MPI
437	>	me_i = atid_row(atom1)
438	>	#else
439	>	me_i = atid(atom1)
440	>	#endif
441	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
442	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
443	>	endif
444	>	enddo
445	>	if (nGroupTypesRow.eq.0) then
446	>	nGroupTypesRow = nGroupTypesRow + 1
447	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
448	>	groupToGtypeRow(i) = nGroupTypesRow
449	>	else
450	>	GtypeFound = .false.
451	>	do g = 1, nGroupTypesRow
452	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
453	>	groupToGtypeRow(i) = g
454	>	GtypeFound = .true.
455	>	endif
456	>	enddo
457	>	if (.not.GtypeFound) then
458	>	nGroupTypesRow = nGroupTypesRow + 1
459	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
460	>	groupToGtypeRow(i) = nGroupTypesRow
461	>	endif
462		endif
463	+	enddo
464	+
465	+	#ifdef IS_MPI
466	+	do j = jstart, jend
467	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
468	+	groupMaxCutoffCol(j) = 0.0_dp
469	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
470	+	atom1 = groupListCol(ja)
471	+
472	+	me_j = atid_col(atom1)
473	+
474	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
475	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
476	+	endif
477	+	enddo
478	+
479	+	if (nGroupTypesCol.eq.0) then
480	+	nGroupTypesCol = nGroupTypesCol + 1
481	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
482	+	groupToGtypeCol(j) = nGroupTypesCol
483	+	else
484	+	GtypeFound = .false.
485	+	do g = 1, nGroupTypesCol
486	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
487	+	groupToGtypeCol(j) = g
488	+	GtypeFound = .true.
489	+	endif
490	+	enddo
491	+	if (.not.GtypeFound) then
492	+	nGroupTypesCol = nGroupTypesCol + 1
493	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
494	+	groupToGtypeCol(j) = nGroupTypesCol
495	+	endif
496	+	endif
497	+	enddo
498	+
499	+	#else
500	+	! Set pointers to information we just found
501	+	nGroupTypesCol = nGroupTypesRow
502	+	groupToGtypeCol => groupToGtypeRow
503	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
504	+	groupMaxCutoffCol => groupMaxCutoffRow
505	+	#endif
506	+
507	+	!! allocate the gtypeCutoffMap here.
508	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
509	+	!! then we do a double loop over all the group TYPES to find the cutoff
510	+	!! map between groups of two types
511	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
512	+
513	+	do i = 1, nGroupTypesRow
514	+	do j = 1, nGroupTypesCol
515	+
516	+	select case(cutoffPolicy)
517	+	case(TRADITIONAL_CUTOFF_POLICY)
518	+	thisRcut = tradRcut
519	+	case(MIX_CUTOFF_POLICY)
520	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
521	+	case(MAX_CUTOFF_POLICY)
522	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
523	+	case default
524	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
525	+	return
526	+	end select
527	+	gtypeCutoffMap(i,j)%rcut = thisRcut
528	+
529	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
530	+
531	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
532	+
533	+	if (.not.haveSkinThickness) then
534	+	skinThickness = 1.0_dp
535	+	endif
536	+
537	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
538	+
539	+	! sanity check
540	+
541	+	if (haveDefaultCutoffs) then
542	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
543	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
544	+	endif
545	+	endif
546	+	enddo
547	+	enddo
548	+
549	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
550	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
551	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
552	+	#ifdef IS_MPI
553	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
554	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
555	+	#endif
556	+	groupMaxCutoffCol => null()
557	+	gtypeMaxCutoffCol => null()
558	+
559	+	haveGtypeCutoffMap = .true.
560	+	end subroutine createGtypeCutoffMap
561	+
562	+	subroutine setCutoffs(defRcut, defRsw)
563	+
564	+	real(kind=dp),intent(in) :: defRcut, defRsw
565	+	character(len = statusMsgSize) :: errMsg
566	+	integer :: localError
567	+
568	+	defaultRcut = defRcut
569	+	defaultRsw = defRsw
570	+
571	+	defaultDoShift = .false.
572	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
573	+
574	+	write(errMsg, *) &
575	+	'cutoffRadius and switchingRadius are set to the same', newline &
576	+	// tab, 'value.  OOPSE will use shifted ', newline &
577	+	// tab, 'potentials instead of switching functions.'
578	+
579	+	call handleInfo("setCutoffs", errMsg)
580	+
581	+	defaultDoShift = .true.
582	+
583	+	endif
584	+
585	+	localError = 0
586	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
587	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
588	+	call setCutoffEAM( defaultRcut )
589	+	call setCutoffSC( defaultRcut )
590	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
591	+	call setHmatDangerousRcutValue(defaultRcut)
592	+
593	+	haveDefaultCutoffs = .true.
594	+	haveGtypeCutoffMap = .false.
595	+	end subroutine setCutoffs
596	+
597	+	subroutine cWasLame()
598	+
599	+	VisitCutoffsAfterComputing = .true.
600	+	return
601	+
602	+	end subroutine cWasLame
603	+
604	+	subroutine setCutoffPolicy(cutPolicy)
605	+
606	+	integer, intent(in) :: cutPolicy
607	+
608	+	cutoffPolicy = cutPolicy
609	+	haveCutoffPolicy = .true.
610	+	haveGtypeCutoffMap = .false.
611	+
612	+	end subroutine setCutoffPolicy
613	+
614	+	subroutine setElectrostaticMethod( thisESM )
615	+
616	+	integer, intent(in) :: thisESM
617	+
618	+	electrostaticSummationMethod = thisESM
619	+	haveElectrostaticSummationMethod = .true.
620	+
621	+	end subroutine setElectrostaticMethod
622	+
623	+	subroutine setSkinThickness( thisSkin )
624	+
625	+	real(kind=dp), intent(in) :: thisSkin
626	+
627	+	skinThickness = thisSkin
628	+	haveSkinThickness = .true.
629	+	haveGtypeCutoffMap = .false.
630	+
631	+	end subroutine setSkinThickness
632	+
633	+	subroutine setSimVariables()
634	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
635	+	SIM_uses_EAM = SimUsesEAM()
636	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
637	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
638	+	SIM_uses_PBC = SimUsesPBC()
639	+	SIM_uses_SC = SimUsesSC()
640	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646	+	subroutine doReadyCheck(error)
647	+	integer, intent(out) :: error
648	+
649	+	integer :: myStatus
650	+
651	+	error = 0
652	+
653	+	if (.not. haveInteractionHash) then
654	+	call createInteractionHash()
655		endif
656
657	+	if (.not. haveGtypeCutoffMap) then
658	+	call createGtypeCutoffMap()
659	+	endif
660	+
661	+
662	+	if (VisitCutoffsAfterComputing) then
663	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664	+	call setHmatDangerousRcutValue(largestRcut)
665	+	call setLJsplineRmax(largestRcut)
666	+	call setCutoffEAM(largestRcut)
667	+	call setCutoffSC(largestRcut)
668	+	VisitCutoffsAfterComputing = .false.
669	+	endif
670	+
671	+
672		if (.not. haveSIMvariables) then
673		call setSimVariables()
674		endif
675
676	<	if (.not. haveRlist) then
677	<	write(default_error, *) 'rList has not been set in doForces!'
678	<	error = -1
679	<	return
680	<	endif
676	>	!  if (.not. haveRlist) then
677	>	!     write(default_error, *) 'rList has not been set in doForces!'
678	>	!     error = -1
679	>	!     return
680	>	!  endif
681
682		if (.not. haveNeighborList) then
683		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 334 | Line 702 | contains
702		end subroutine doReadyCheck
703
704
705	<	subroutine init_FF(use_RF_c, thisStat)
705	>	subroutine init_FF(thisStat)
706
339	–	logical, intent(in) :: use_RF_c
340	–
707		integer, intent(out) :: thisStat
708		integer :: my_status, nMatches
709		integer, pointer :: MatchList(:) => null()
344	–	real(kind=dp) :: rcut, rrf, rt, dielect
710
711		!! assume things are copacetic, unless they aren't
712		thisStat = 0
713
349	–	!! Fortran's version of a cast:
350	–	FF_uses_RF = use_RF_c
351	–
714		!! init_FF is called *after* all of the atom types have been
715		!! defined in atype_module using the new_atype subroutine.
716		!!
#	Line 356 | Line 718 | contains
718		!! interactions are used by the force field.
719
720		FF_uses_DirectionalAtoms = .false.
359	–	FF_uses_LennardJones = .false.
360	–	FF_uses_Electrostatics = .false.
361	–	FF_uses_Charges = .false.
721		FF_uses_Dipoles = .false.
363	–	FF_uses_Sticky = .false.
364	–	FF_uses_StickyPower = .false.
722		FF_uses_GayBerne = .false.
723		FF_uses_EAM = .false.
724	<	FF_uses_Shapes = .false.
368	<	FF_uses_FLARB = .false.
724	>	FF_uses_SC = .false.
725
726		call getMatchingElementList(atypes, "is_Directional", .true., &
727		nMatches, MatchList)
728		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
729
374	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
375	–	nMatches, MatchList)
376	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
377	–
378	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
379	–	nMatches, MatchList)
380	–	if (nMatches .gt. 0) then
381	–	FF_uses_Electrostatics = .true.
382	–	endif
383	–
384	–	call getMatchingElementList(atypes, "is_Charge", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) then
387	–	FF_uses_Charges = .true.
388	–	FF_uses_Electrostatics = .true.
389	–	endif
390	–
730		call getMatchingElementList(atypes, "is_Dipole", .true., &
731		nMatches, MatchList)
732	<	if (nMatches .gt. 0) then
394	<	FF_uses_Dipoles = .true.
395	<	FF_uses_Electrostatics = .true.
396	<	FF_uses_DirectionalAtoms = .true.
397	<	endif
398	<
399	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
400	<	nMatches, MatchList)
401	<	if (nMatches .gt. 0) then
402	<	FF_uses_Quadrupoles = .true.
403	<	FF_uses_Electrostatics = .true.
404	<	FF_uses_DirectionalAtoms = .true.
405	<	endif
406	<
407	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
408	<	MatchList)
409	<	if (nMatches .gt. 0) then
410	<	FF_uses_Sticky = .true.
411	<	FF_uses_DirectionalAtoms = .true.
412	<	endif
413	<
414	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
415	<	MatchList)
416	<	if (nMatches .gt. 0) then
417	<	FF_uses_StickyPower = .true.
418	<	FF_uses_DirectionalAtoms = .true.
419	<	endif
732	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
733
734		call getMatchingElementList(atypes, "is_GayBerne", .true., &
735		nMatches, MatchList)
736	<	if (nMatches .gt. 0) then
424	<	FF_uses_GayBerne = .true.
425	<	FF_uses_DirectionalAtoms = .true.
426	<	endif
736	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
737
738		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
739		if (nMatches .gt. 0) FF_uses_EAM = .true.
740
741	<	call getMatchingElementList(atypes, "is_Shape", .true., &
742	<	nMatches, MatchList)
433	<	if (nMatches .gt. 0) then
434	<	FF_uses_Shapes = .true.
435	<	FF_uses_DirectionalAtoms = .true.
436	<	endif
741	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
742	>	if (nMatches .gt. 0) FF_uses_SC = .true.
743
438	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
439	–	nMatches, MatchList)
440	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
744
442	–	!! Assume sanity (for the sake of argument)
745		haveSaneForceField = .true.
746
445	–	!! check to make sure the FF_uses_RF setting makes sense
446	–
447	–	if (FF_uses_dipoles) then
448	–	if (FF_uses_RF) then
449	–	dielect = getDielect()
450	–	call initialize_rf(dielect)
451	–	endif
452	–	else
453	–	if (FF_uses_RF) then
454	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
455	–	thisStat = -1
456	–	haveSaneForceField = .false.
457	–	return
458	–	endif
459	–	endif
460	–
461	–	!sticky module does not contain check_sticky_FF anymore
462	–	!if (FF_uses_sticky) then
463	–	!   call check_sticky_FF(my_status)
464	–	!   if (my_status /= 0) then
465	–	!      thisStat = -1
466	–	!      haveSaneForceField = .false.
467	–	!      return
468	–	!   end if
469	–	!endif
470	–
747		if (FF_uses_EAM) then
748		call init_EAM_FF(my_status)
749		if (my_status /= 0) then
#	Line 478 | Line 754 | contains
754		end if
755		endif
756
481	–	if (FF_uses_GayBerne) then
482	–	call check_gb_pair_FF(my_status)
483	–	if (my_status .ne. 0) then
484	–	thisStat = -1
485	–	haveSaneForceField = .false.
486	–	return
487	–	endif
488	–	endif
489	–
490	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
491	–	endif
492	–
757		if (.not. haveNeighborList) then
758		!! Create neighbor lists
759		call expandNeighborList(nLocal, my_status)
#	Line 523 | Line 787 | contains
787
788		!! Stress Tensor
789		real( kind = dp), dimension(9) :: tau
790	<	real ( kind = dp ) :: pot
790	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
791		logical ( kind = 2) :: do_pot_c, do_stress_c
792		logical :: do_pot
793		logical :: do_stress
794		logical :: in_switching_region
795		#ifdef IS_MPI
796	<	real( kind = DP ) :: pot_local
796	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
797		integer :: nAtomsInRow
798		integer :: nAtomsInCol
799		integer :: nprocs
#	Line 544 | Line 808 | contains
808		integer :: nlist
809		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
810		real( kind = DP ) :: sw, dswdr, swderiv, mf
811	+	real( kind = DP ) :: rVal
812		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
813		real(kind=dp) :: rfpot, mu_i, virial
814	+	real(kind=dp):: rCut
815		integer :: me_i, me_j, n_in_i, n_in_j
816		logical :: is_dp_i
817		integer :: neighborListSize
#	Line 553 | Line 819 | contains
819		integer :: localError
820		integer :: propPack_i, propPack_j
821		integer :: loopStart, loopEnd, loop
822	+	integer :: iHash
823	+	integer :: i1
824	+
825
557	–	real(kind=dp) :: listSkin = 1.0
558	–
826		!! initialize local variables
827
828		#ifdef IS_MPI
#	Line 618 | Line 885 | contains
885		! (but only on the first time through):
886		if (loop .eq. loopStart) then
887		#ifdef IS_MPI
888	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
888	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
889		update_nlist)
890		#else
891	<	call checkNeighborList(nGroups, q_group, listSkin, &
891	>	call checkNeighborList(nGroups, q_group, skinThickness, &
892		update_nlist)
893		#endif
894		endif
#	Line 672 | Line 939 | contains
939		endif
940
941		#ifdef IS_MPI
942	+	me_j = atid_col(j)
943		call get_interatomic_vector(q_group_Row(:,i), &
944		q_group_Col(:,j), d_grp, rgrpsq)
945		#else
946	+	me_j = atid(j)
947		call get_interatomic_vector(q_group(:,i), &
948		q_group(:,j), d_grp, rgrpsq)
949	<	#endif
949	>	#endif
950
951	<	if (rgrpsq < rlistsq) then
951	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
952		if (update_nlist) then
953		nlist = nlist + 1
954
#	Line 698 | Line 967 | contains
967		endif
968
969		list(nlist) = j
701	–	endif
702	–
703	–	if (loop .eq. PAIR_LOOP) then
704	–	vij = 0.0d0
705	–	fij(1:3) = 0.0d0
970		endif
971	+
972
973	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
974	<	in_switching_region)
973	>
974	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
975
976	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
977	<
978	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
979	<
980	<	atom1 = groupListRow(ia)
981	<
982	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
983	<
984	<	atom2 = groupListCol(jb)
985	<
986	<	if (skipThisPair(atom1, atom2)) cycle inner
987	<
988	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
989	<	d_atm(1:3) = d_grp(1:3)
990	<	ratmsq = rgrpsq
991	<	else
976	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
977	>	if (loop .eq. PAIR_LOOP) then
978	>	vij = 0.0d0
979	>	fij(1) = 0.0_dp
980	>	fij(2) = 0.0_dp
981	>	fij(3) = 0.0_dp
982	>	endif
983	>
984	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
985	>	group_switch, in_switching_region)
986	>
987	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
988	>
989	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
990	>
991	>	atom1 = groupListRow(ia)
992	>
993	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
994	>
995	>	atom2 = groupListCol(jb)
996	>
997	>	if (skipThisPair(atom1, atom2))  cycle inner
998	>
999	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1000	>	d_atm(1) = d_grp(1)
1001	>	d_atm(2) = d_grp(2)
1002	>	d_atm(3) = d_grp(3)
1003	>	ratmsq = rgrpsq
1004	>	else
1005		#ifdef IS_MPI
1006	<	call get_interatomic_vector(q_Row(:,atom1), &
1007	<	q_Col(:,atom2), d_atm, ratmsq)
1006	>	call get_interatomic_vector(q_Row(:,atom1), &
1007	>	q_Col(:,atom2), d_atm, ratmsq)
1008		#else
1009	<	call get_interatomic_vector(q(:,atom1), &
1010	<	q(:,atom2), d_atm, ratmsq)
1009	>	call get_interatomic_vector(q(:,atom1), &
1010	>	q(:,atom2), d_atm, ratmsq)
1011		#endif
1012	<	endif
1013	<
1014	<	if (loop .eq. PREPAIR_LOOP) then
1012	>	endif
1013	>
1014	>	if (loop .eq. PREPAIR_LOOP) then
1015		#ifdef IS_MPI
1016	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1017	<	rgrpsq, d_grp, do_pot, do_stress, &
1018	<	eFrame, A, f, t, pot_local)
1019	<	#else
1020	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1021	<	rgrpsq, d_grp, do_pot, do_stress, &
1022	<	eFrame, A, f, t, pot)
1023	<	#endif
1024	<	else
1016	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1017	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1018	>	eFrame, A, f, t, pot_local)
1019	>	#else
1020	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1021	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1022	>	eFrame, A, f, t, pot)
1023	>	#endif
1024	>	else
1025		#ifdef IS_MPI
1026	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1027	<	do_pot, &
1028	<	eFrame, A, f, t, pot_local, vpair, fpair)
1026	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1027	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1028	>	fpair, d_grp, rgrp, rCut)
1029		#else
1030	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1031	<	do_pot,  &
1032	<	eFrame, A, f, t, pot, vpair, fpair)
1030	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1031	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1032	>	d_grp, rgrp, rCut)
1033		#endif
1034	+	vij = vij + vpair
1035	+	fij(1) = fij(1) + fpair(1)
1036	+	fij(2) = fij(2) + fpair(2)
1037	+	fij(3) = fij(3) + fpair(3)
1038	+	endif
1039	+	enddo inner
1040	+	enddo
1041
1042	<	vij = vij + vpair
1043	<	fij(1:3) = fij(1:3) + fpair(1:3)
1044	<	endif
1045	<	enddo inner
1046	<	enddo
1047	<
1048	<	if (loop .eq. PAIR_LOOP) then
1049	<	if (in_switching_region) then
1050	<	swderiv = vij*dswdr/rgrp
1051	<	fij(1) = fij(1) + swderiv*d_grp(1)
767	<	fij(2) = fij(2) + swderiv*d_grp(2)
768	<	fij(3) = fij(3) + swderiv*d_grp(3)
769	<
770	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
771	<	atom1=groupListRow(ia)
772	<	mf = mfactRow(atom1)
1042	>	if (loop .eq. PAIR_LOOP) then
1043	>	if (in_switching_region) then
1044	>	swderiv = vij*dswdr/rgrp
1045	>	fij(1) = fij(1) + swderiv*d_grp(1)
1046	>	fij(2) = fij(2) + swderiv*d_grp(2)
1047	>	fij(3) = fij(3) + swderiv*d_grp(3)
1048	>
1049	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1050	>	atom1=groupListRow(ia)
1051	>	mf = mfactRow(atom1)
1052		#ifdef IS_MPI
1053	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1054	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1055	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1053	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1054	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1055	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1056		#else
1057	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1058	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1059	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1057	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1058	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1059	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1060		#endif
1061	<	enddo
1062	<
1063	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1064	<	atom2=groupListCol(jb)
1065	<	mf = mfactCol(atom2)
1061	>	enddo
1062	>
1063	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1064	>	atom2=groupListCol(jb)
1065	>	mf = mfactCol(atom2)
1066		#ifdef IS_MPI
1067	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1068	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1069	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1067	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1068	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1069	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1070		#else
1071	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1072	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1073	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1071	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1072	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1073	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1074		#endif
1075	<	enddo
1076	<	endif
1075	>	enddo
1076	>	endif
1077
1078	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1078	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1079	>	endif
1080		endif
1081	<	end if
1081	>	endif
1082		enddo
1083	+
1084		enddo outer
1085
1086		if (update_nlist) then
#	Line 859 | Line 1140 | contains
1140
1141		if (do_pot) then
1142		! scatter/gather pot_row into the members of my column
1143	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1144	<
1143	>	do i = 1,LR_POT_TYPES
1144	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1145	>	end do
1146		! scatter/gather pot_local into all other procs
1147		! add resultant to get total pot
1148		do i = 1, nlocal
1149	<	pot_local = pot_local + pot_Temp(i)
1149	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1150	>	+ pot_Temp(1:LR_POT_TYPES,i)
1151		enddo
1152
1153		pot_Temp = 0.0_DP
1154	<
1155	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1154	>	do i = 1,LR_POT_TYPES
1155	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1156	>	end do
1157		do i = 1, nlocal
1158	<	pot_local = pot_local + pot_Temp(i)
1158	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1159	>	+ pot_Temp(1:LR_POT_TYPES,i)
1160		enddo
1161
1162		endif
1163		#endif
1164
1165	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1165	>	if (SIM_requires_postpair_calc) then
1166	>	do i = 1, nlocal
1167	>
1168	>	! we loop only over the local atoms, so we don't need row and column
1169	>	! lookups for the types
1170	>
1171	>	me_i = atid(i)
1172	>
1173	>	! is the atom electrostatic?  See if it would have an
1174	>	! electrostatic interaction with itself
1175	>	iHash = InteractionHash(me_i,me_i)
1176
1177	<	if (FF_uses_RF .and. SIM_uses_RF) then
883	<
1177	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1178		#ifdef IS_MPI
1179	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1180	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
887	<	do i = 1,nlocal
888	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
889	<	end do
890	<	#endif
891	<
892	<	do i = 1, nLocal
893	<
894	<	rfpot = 0.0_DP
895	<	#ifdef IS_MPI
896	<	me_i = atid_row(i)
1179	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1180	>	t, do_pot)
1181		#else
1182	<	me_i = atid(i)
1182	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1183	>	t, do_pot)
1184		#endif
1185	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1185	>	endif
1186	>
1187	>
1188	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1189
1190	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1191	<
1192	<	mu_i = getDipoleMoment(me_i)
1193	<
1194	<	!! The reaction field needs to include a self contribution
1195	<	!! to the field:
1196	<	call accumulate_self_rf(i, mu_i, eFrame)
1197	<	!! Get the reaction field contribution to the
1198	<	!! potential and torques:
1199	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1190	>	! loop over the excludes to accumulate RF stuff we've
1191	>	! left out of the normal pair loop
1192	>
1193	>	do i1 = 1, nSkipsForAtom(i)
1194	>	j = skipsForAtom(i, i1)
1195	>
1196	>	! prevent overcounting of the skips
1197	>	if (i.lt.j) then
1198	>	call get_interatomic_vector(q(:,i), &
1199	>	q(:,j), d_atm, ratmsq)
1200	>	rVal = dsqrt(ratmsq)
1201	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1202	>	in_switching_region)
1203		#ifdef IS_MPI
1204	<	pot_local = pot_local + rfpot
1204	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1205	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1206		#else
1207	<	pot = pot + rfpot
1208	<
1207	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1208	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1209		#endif
1210	<	endif
1211	<	enddo
1212	<	endif
1210	>	endif
1211	>	enddo
1212	>	endif
1213	>	enddo
1214		endif
1215	<
923	<
1215	>
1216		#ifdef IS_MPI
1217	<
1217	>
1218		if (do_pot) then
1219	<	pot = pot + pot_local
1220	<	!! we assume the c code will do the allreduce to get the total potential
929	<	!! we could do it right here if we needed to...
1219	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1220	>	mpi_comm_world,mpi_err)
1221		endif
1222	<
1222	>
1223		if (do_stress) then
1224		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1225		mpi_comm_world,mpi_err)
1226		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1227		mpi_comm_world,mpi_err)
1228		endif
1229	<
1229	>
1230		#else
1231	<
1231	>
1232		if (do_stress) then
1233		tau = tau_Temp
1234		virial = virial_Temp
1235		endif
1236	<
1236	>
1237		#endif
1238	<
1238	>
1239		end subroutine do_force_loop
1240
1241		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1242	<	eFrame, A, f, t, pot, vpair, fpair)
1242	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1243
1244	<	real( kind = dp ) :: pot, vpair, sw
1244	>	real( kind = dp ) :: vpair, sw
1245	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1246		real( kind = dp ), dimension(3) :: fpair
1247		real( kind = dp ), dimension(nLocal)   :: mfact
1248		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 961 | Line 1253 | contains
1253		logical, intent(inout) :: do_pot
1254		integer, intent(in) :: i, j
1255		real ( kind = dp ), intent(inout) :: rijsq
1256	<	real ( kind = dp )                :: r
1256	>	real ( kind = dp ), intent(inout) :: r_grp
1257		real ( kind = dp ), intent(inout) :: d(3)
1258	<	real ( kind = dp ) :: ebalance
1258	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1259	>	real ( kind = dp ), intent(inout) :: rCut
1260	>	real ( kind = dp ) :: r
1261		integer :: me_i, me_j
1262
1263	<	integer :: iMap
1263	>	integer :: iHash
1264
1265		r = sqrt(rijsq)
1266		vpair = 0.0d0
#	Line 980 | Line 1274 | contains
1274		me_j = atid(j)
1275		#endif
1276
1277	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1278	<
1279	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1280	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1277	>	iHash = InteractionHash(me_i, me_j)
1278	>
1279	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1280	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1281	>	pot(VDW_POT), f, do_pot)
1282		endif
1283	<
1284	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1285	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1286	<	pot, eFrame, f, t, do_pot)
992	<
993	<	if (FF_uses_RF .and. SIM_uses_RF) then
994	<
995	<	! CHECK ME (RF needs to know about all electrostatic types)
996	<	call accumulate_rf(i, j, r, eFrame, sw)
997	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
998	<	endif
999	<
1283	>
1284	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1285	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1286	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1287		endif
1288	<
1289	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1288	>
1289	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1290		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1291	<	pot, A, f, t, do_pot)
1291	>	pot(HB_POT), A, f, t, do_pot)
1292		endif
1293	<
1294	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1293	>
1294	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1295		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1296	<	pot, A, f, t, do_pot)
1296	>	pot(HB_POT), A, f, t, do_pot)
1297		endif
1298	<
1299	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1298	>
1299	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1300		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1301	<	pot, A, f, t, do_pot)
1301	>	pot(VDW_POT), A, f, t, do_pot)
1302		endif
1303
1304	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1305	<	call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1306	<	pot, A, f, t, do_pot)
1304	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1305	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1306	>	pot(VDW_POT), A, f, t, do_pot)
1307		endif
1308	<
1309	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1310	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1311	<	do_pot)
1308	>
1309	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1310	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1311	>	pot(METALLIC_POT), f, do_pot)
1312		endif
1313	<
1314	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1313	>
1314	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1315		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1316	<	pot, A, f, t, do_pot)
1316	>	pot(VDW_POT), A, f, t, do_pot)
1317		endif
1318	<
1319	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1318	>
1319	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1320		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1321	<	pot, A, f, t, do_pot)
1321	>	pot(VDW_POT), A, f, t, do_pot)
1322		endif
1323	+
1324	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1325	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1326	+	pot(METALLIC_POT), f, do_pot)
1327	+	endif
1328	+
1329
1330	+
1331		end subroutine do_pair
1332
1333	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1333	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1334		do_pot, do_stress, eFrame, A, f, t, pot)
1335
1336	<	real( kind = dp ) :: pot, sw
1336	>	real( kind = dp ) :: sw
1337	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1338		real( kind = dp ), dimension(9,nLocal) :: eFrame
1339		real (kind=dp), dimension(9,nLocal) :: A
1340		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1047 | Line 1342 | contains
1342
1343		logical, intent(inout) :: do_pot, do_stress
1344		integer, intent(in) :: i, j
1345	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1345	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1346		real ( kind = dp )                :: r, rc
1347		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1348
1349	<	integer :: me_i, me_j, iMap
1349	>	integer :: me_i, me_j, iHash
1350
1351	+	r = sqrt(rijsq)
1352	+
1353		#ifdef IS_MPI
1354		me_i = atid_row(i)
1355		me_j = atid_col(j)
#	Line 1061 | Line 1358 | contains
1358		me_j = atid(j)
1359		#endif
1360
1361	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1361	>	iHash = InteractionHash(me_i, me_j)
1362
1363	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1364	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1363	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1364	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1365	>	endif
1366	>
1367	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1368	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1369		endif
1370
1371		end subroutine do_prepair
#	Line 1072 | Line 1373 | contains
1373
1374		subroutine do_preforce(nlocal,pot)
1375		integer :: nlocal
1376	<	real( kind = dp ) :: pot
1376	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1377
1378		if (FF_uses_EAM .and. SIM_uses_EAM) then
1379	<	call calc_EAM_preforce_Frho(nlocal,pot)
1379	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1380		endif
1381	+	if (FF_uses_SC .and. SIM_uses_SC) then
1382	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1383	+	endif
1384
1385
1386		end subroutine do_preforce
#	Line 1090 | Line 1394 | contains
1394		real( kind = dp ) :: d(3), scaled(3)
1395		integer i
1396
1397	<	d(1:3) = q_j(1:3) - q_i(1:3)
1397	>	d(1) = q_j(1) - q_i(1)
1398	>	d(2) = q_j(2) - q_i(2)
1399	>	d(3) = q_j(3) - q_i(3)
1400
1401		! Wrap back into periodic box if necessary
1402		if ( SIM_uses_PBC ) then
#	Line 1113 | Line 1419 | contains
1419		else
1420		! calc the scaled coordinates.
1421
1116	–	do i = 1, 3
1117	–	scaled(i) = d(i) * HmatInv(i,i)
1422
1423	<	! wrap the scaled coordinates
1423	>	scaled(1) = d(1) * HmatInv(1,1)
1424	>	scaled(2) = d(2) * HmatInv(2,2)
1425	>	scaled(3) = d(3) * HmatInv(3,3)
1426	>
1427	>	! wrap the scaled coordinates
1428	>
1429	>	scaled(1) = scaled(1) - dnint(scaled(1))
1430	>	scaled(2) = scaled(2) - dnint(scaled(2))
1431	>	scaled(3) = scaled(3) - dnint(scaled(3))
1432
1433	<	scaled(i) = scaled(i) - anint(scaled(i))
1433	>	! calc the wrapped real coordinates from the wrapped scaled
1434	>	! coordinates
1435
1436	<	! calc the wrapped real coordinates from the wrapped scaled
1437	<	! coordinates
1436	>	d(1) = scaled(1)*Hmat(1,1)
1437	>	d(2) = scaled(2)*Hmat(2,2)
1438	>	d(3) = scaled(3)*Hmat(3,3)
1439
1126	–	d(i) = scaled(i)*Hmat(i,i)
1127	–	enddo
1440		endif
1441
1442		endif
1443
1444	<	r_sq = dot_product(d,d)
1444	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1445
1446		end subroutine get_interatomic_vector
1447
#	Line 1161 | Line 1473 | contains
1473		pot_Col = 0.0_dp
1474		pot_Temp = 0.0_dp
1475
1164	–	rf_Row = 0.0_dp
1165	–	rf_Col = 0.0_dp
1166	–	rf_Temp = 0.0_dp
1167	–
1476		#endif
1477
1478		if (FF_uses_EAM .and. SIM_uses_EAM) then
1479		call clean_EAM()
1480		endif
1481
1174	–	rf = 0.0_dp
1482		tau_Temp = 0.0_dp
1483		virial_Temp = 0.0_dp
1484		end subroutine zero_work_arrays
#	Line 1260 | Line 1567 | contains
1567
1568		function FF_UsesDirectionalAtoms() result(doesit)
1569		logical :: doesit
1570	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1264	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1265	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1570	>	doesit = FF_uses_DirectionalAtoms
1571		end function FF_UsesDirectionalAtoms
1572
1573		function FF_RequiresPrepairCalc() result(doesit)
1574		logical :: doesit
1575	<	doesit = FF_uses_EAM
1575	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1576	>	.or. FF_uses_MEAM
1577		end function FF_RequiresPrepairCalc
1578
1273	–	function FF_RequiresPostpairCalc() result(doesit)
1274	–	logical :: doesit
1275	–	doesit = FF_uses_RF
1276	–	end function FF_RequiresPostpairCalc
1277	–
1579		#ifdef PROFILE
1580		function getforcetime() result(totalforcetime)
1581		real(kind=dp) :: totalforcetime

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