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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2270 by gezelter, Tue Aug 9 22:33:37 2005 UTC vs.
Revision 2722 by gezelter, Thu Apr 20 18:24:24 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $
48	>	!! @version $Id: doForces.F90,v 1.79 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.79 $
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 72 | Line 73 | module doForces
73		PRIVATE
74
75		#define __FORTRAN90
76	<	#include "UseTheForce/fSwitchingFunction.h"
76	>	#include "UseTheForce/fCutoffPolicy.h"
77		#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82	+	INTEGER, PARAMETER:: np = 500
83
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
86		logical, save :: haveSaneForceField = .false.
87		logical, save :: haveInteractionHash = .false.
88		logical, save :: haveGtypeCutoffMap = .false.
89	+	logical, save :: haveDefaultCutoffs = .false.
90	+	logical, save :: haveSkinThickness = .false.
91	+	logical, save :: haveElectrostaticSummationMethod = .false.
92	+	logical, save :: haveCutoffPolicy = .false.
93	+	logical, save :: VisitCutoffsAfterComputing = .false.
94	+	logical, save :: haveSplineSqrt = .false.
95
96		logical, save :: FF_uses_DirectionalAtoms
97		logical, save :: FF_uses_Dipoles
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	<	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
105		logical, save :: SIM_uses_EAM
106	<	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
111
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
102	–	public :: createInteractionHash
103	–	public :: createGtypeCutoffMap
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 113 | Line 135 | module doForces
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 :: groupMaxCutoff
139	<	integer, dimension(:), allocatable :: groupToGtype
140	<	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
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	+	! variables for the spline of the sqrt
154	+	type(cubicSpline), save :: splineSqrt
155	+	logical, save :: useSpline = .true.
156
157	+
158		contains
159
160	<	subroutine createInteractionHash(status)
160	>	subroutine createInteractionHash()
161		integer :: nAtypes
130	–	integer, intent(out) :: status
162		integer :: i
163		integer :: j
164		integer :: iHash
#	Line 139 | Line 170 | contains
170		logical :: i_is_GB
171		logical :: i_is_EAM
172		logical :: i_is_Shape
173	+	logical :: i_is_SC
174	+	logical :: i_is_MEAM
175		logical :: j_is_LJ
176		logical :: j_is_Elect
177		logical :: j_is_Sticky
#	Line 146 | Line 179 | contains
179		logical :: j_is_GB
180		logical :: j_is_EAM
181		logical :: j_is_Shape
182	<
183	<	status = 0
182	>	logical :: j_is_SC
183	>	logical :: j_is_MEAM
184	>	real(kind=dp) :: myRcut
185
186		if (.not. associated(atypes)) then
187	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
154	<	status = -1
187	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
188		return
189		endif
190
191		nAtypes = getSize(atypes)
192
193		if (nAtypes == 0) then
194	<	status = -1
194	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
195		return
196		end if
197
198		if (.not. allocated(InteractionHash)) then
199		allocate(InteractionHash(nAtypes,nAtypes))
200	+	else
201	+	deallocate(InteractionHash)
202	+	allocate(InteractionHash(nAtypes,nAtypes))
203		endif
204
205		if (.not. allocated(atypeMaxCutoff)) then
206		allocate(atypeMaxCutoff(nAtypes))
207	+	else
208	+	deallocate(atypeMaxCutoff)
209	+	allocate(atypeMaxCutoff(nAtypes))
210		endif
211
212		do i = 1, nAtypes
#	Line 178 | Line 217 | contains
217		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
218		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
219		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
220	<
221	<	if (i_is_LJ) then
183	<	thisCut = getDefaultLJCutoff(i)
184	<	if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
185	<	endif
186	<
220	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
221	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
222
188	–
223		do j = i, nAtypes
224
225		iHash = 0
#	Line 198 | Line 232 | contains
232		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
233		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
234		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
235	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
236	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
237
238		if (i_is_LJ .and. j_is_LJ) then
239		iHash = ior(iHash, LJ_PAIR)
#	Line 219 | Line 255 | contains
255		iHash = ior(iHash, EAM_PAIR)
256		endif
257
258	+	if (i_is_SC .and. j_is_SC) then
259	+	iHash = ior(iHash, SC_PAIR)
260	+	endif
261	+
262		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
263		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
264		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 238 | Line 278 | contains
278		haveInteractionHash = .true.
279		end subroutine createInteractionHash
280
281	<	subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat)
281	>	subroutine createGtypeCutoffMap()
282
283	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
284	<	integer, intent(out) :: stat
283	>	logical :: i_is_LJ
284	>	logical :: i_is_Elect
285	>	logical :: i_is_Sticky
286	>	logical :: i_is_StickyP
287	>	logical :: i_is_GB
288	>	logical :: i_is_EAM
289	>	logical :: i_is_Shape
290	>	logical :: i_is_SC
291	>	logical :: GtypeFound
292
293	<	integer :: myStatus, nAtypes
293	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
294	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
295	>	integer :: nGroupsInRow
296	>	integer :: nGroupsInCol
297	>	integer :: nGroupTypesRow,nGroupTypesCol
298	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
299	>	real(kind=dp) :: biggestAtypeCutoff
300
248	–	stat = 0
301		if (.not. haveInteractionHash) then
302	<	call createInteractionHash(myStatus)
251	<	if (myStatus .ne. 0) then
252	<	write(default_error, *) 'createInteractionHash failed in doForces!'
253	<	stat = -1
254	<	return
255	<	endif
302	>	call createInteractionHash()
303		endif
304	<
304	>	#ifdef IS_MPI
305	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
306	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
307	>	#endif
308		nAtypes = getSize(atypes)
309	<
309	>	! Set all of the initial cutoffs to zero.
310	>	atypeMaxCutoff = 0.0_dp
311		do i = 1, nAtypes
312	<
313	<	atypeMaxCutoff(i) =
312	>	if (SimHasAtype(i)) then
313	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
314	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
315	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
316	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
317	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
318	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
319	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
320	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
321	>
322	>	if (haveDefaultCutoffs) then
323	>	atypeMaxCutoff(i) = defaultRcut
324	>	else
325	>	if (i_is_LJ) then
326	>	thisRcut = getSigma(i) * 2.5_dp
327	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
328	>	endif
329	>	if (i_is_Elect) then
330	>	thisRcut = defaultRcut
331	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332	>	endif
333	>	if (i_is_Sticky) then
334	>	thisRcut = getStickyCut(i)
335	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
336	>	endif
337	>	if (i_is_StickyP) then
338	>	thisRcut = getStickyPowerCut(i)
339	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
340	>	endif
341	>	if (i_is_GB) then
342	>	thisRcut = getGayBerneCut(i)
343	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
344	>	endif
345	>	if (i_is_EAM) then
346	>	thisRcut = getEAMCut(i)
347	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
348	>	endif
349	>	if (i_is_Shape) then
350	>	thisRcut = getShapeCut(i)
351	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
352	>	endif
353	>	if (i_is_SC) then
354	>	thisRcut = getSCCut(i)
355	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
356	>	endif
357	>	endif
358	>
359	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
360	>	biggestAtypeCutoff = atypeMaxCutoff(i)
361	>	endif
362
363	+	endif
364	+	enddo
365
366	+	istart = 1
367	+	jstart = 1
368	+	#ifdef IS_MPI
369	+	iend = nGroupsInRow
370	+	jend = nGroupsInCol
371	+	#else
372	+	iend = nGroups
373	+	jend = nGroups
374	+	#endif
375	+
376	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
377	+	if(.not.allocated(groupToGtypeRow)) then
378	+	!  allocate(groupToGtype(iend))
379	+	allocate(groupToGtypeRow(iend))
380	+	else
381	+	deallocate(groupToGtypeRow)
382	+	allocate(groupToGtypeRow(iend))
383	+	endif
384	+	if(.not.allocated(groupMaxCutoffRow)) then
385	+	allocate(groupMaxCutoffRow(iend))
386	+	else
387	+	deallocate(groupMaxCutoffRow)
388	+	allocate(groupMaxCutoffRow(iend))
389	+	end if
390
391	+	if(.not.allocated(gtypeMaxCutoffRow)) then
392	+	allocate(gtypeMaxCutoffRow(iend))
393	+	else
394	+	deallocate(gtypeMaxCutoffRow)
395	+	allocate(gtypeMaxCutoffRow(iend))
396	+	endif
397
398
399	<	haveGtypeCutoffMap = .true.
400	<	end subroutine createGtypeCutoffMap
399	>	#ifdef IS_MPI
400	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
401	>	if(.not.associated(groupToGtypeCol)) then
402	>	allocate(groupToGtypeCol(jend))
403	>	else
404	>	deallocate(groupToGtypeCol)
405	>	allocate(groupToGtypeCol(jend))
406	>	end if
407
408	<	subroutine setSimVariables()
409	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
410	<	SIM_uses_EAM = SimUsesEAM()
411	<	SIM_uses_RF = SimUsesRF()
412	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
413	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
414	<	SIM_uses_PBC = SimUsesPBC()
408	>	if(.not.associated(groupMaxCutoffCol)) then
409	>	allocate(groupMaxCutoffCol(jend))
410	>	else
411	>	deallocate(groupMaxCutoffCol)
412	>	allocate(groupMaxCutoffCol(jend))
413	>	end if
414	>	if(.not.associated(gtypeMaxCutoffCol)) then
415	>	allocate(gtypeMaxCutoffCol(jend))
416	>	else
417	>	deallocate(gtypeMaxCutoffCol)
418	>	allocate(gtypeMaxCutoffCol(jend))
419	>	end if
420
421	<	haveSIMvariables = .true.
421	>	groupMaxCutoffCol = 0.0_dp
422	>	gtypeMaxCutoffCol = 0.0_dp
423
424	<	return
425	<	end subroutine setSimVariables
424	>	#endif
425	>	groupMaxCutoffRow = 0.0_dp
426	>	gtypeMaxCutoffRow = 0.0_dp
427	>
428	>
429	>	!! first we do a single loop over the cutoff groups to find the
430	>	!! largest cutoff for any atypes present in this group.  We also
431	>	!! create gtypes at this point.
432	>
433	>	tol = 1.0d-6
434	>	nGroupTypesRow = 0
435	>	nGroupTypesCol = 0
436	>	do i = istart, iend
437	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
438	>	groupMaxCutoffRow(i) = 0.0_dp
439	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
440	>	atom1 = groupListRow(ia)
441	>	#ifdef IS_MPI
442	>	me_i = atid_row(atom1)
443	>	#else
444	>	me_i = atid(atom1)
445	>	#endif
446	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
447	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
448	>	endif
449	>	enddo
450	>	if (nGroupTypesRow.eq.0) then
451	>	nGroupTypesRow = nGroupTypesRow + 1
452	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
453	>	groupToGtypeRow(i) = nGroupTypesRow
454	>	else
455	>	GtypeFound = .false.
456	>	do g = 1, nGroupTypesRow
457	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
458	>	groupToGtypeRow(i) = g
459	>	GtypeFound = .true.
460	>	endif
461	>	enddo
462	>	if (.not.GtypeFound) then
463	>	nGroupTypesRow = nGroupTypesRow + 1
464	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
465	>	groupToGtypeRow(i) = nGroupTypesRow
466	>	endif
467	>	endif
468	>	enddo
469	>
470	>	#ifdef IS_MPI
471	>	do j = jstart, jend
472	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
473	>	groupMaxCutoffCol(j) = 0.0_dp
474	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
475	>	atom1 = groupListCol(ja)
476	>
477	>	me_j = atid_col(atom1)
478	>
479	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
480	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
481	>	endif
482	>	enddo
483	>
484	>	if (nGroupTypesCol.eq.0) then
485	>	nGroupTypesCol = nGroupTypesCol + 1
486	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
487	>	groupToGtypeCol(j) = nGroupTypesCol
488	>	else
489	>	GtypeFound = .false.
490	>	do g = 1, nGroupTypesCol
491	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
492	>	groupToGtypeCol(j) = g
493	>	GtypeFound = .true.
494	>	endif
495	>	enddo
496	>	if (.not.GtypeFound) then
497	>	nGroupTypesCol = nGroupTypesCol + 1
498	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
499	>	groupToGtypeCol(j) = nGroupTypesCol
500	>	endif
501	>	endif
502	>	enddo
503	>
504	>	#else
505	>	! Set pointers to information we just found
506	>	nGroupTypesCol = nGroupTypesRow
507	>	groupToGtypeCol => groupToGtypeRow
508	>	gtypeMaxCutoffCol => gtypeMaxCutoffRow
509	>	groupMaxCutoffCol => groupMaxCutoffRow
510	>	#endif
511	>
512	>	!! allocate the gtypeCutoffMap here.
513	>	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
514	>	!! then we do a double loop over all the group TYPES to find the cutoff
515	>	!! map between groups of two types
516	>	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
517	>
518	>	do i = 1, nGroupTypesRow
519	>	do j = 1, nGroupTypesCol
520	>
521	>	select case(cutoffPolicy)
522	>	case(TRADITIONAL_CUTOFF_POLICY)
523	>	thisRcut = tradRcut
524	>	case(MIX_CUTOFF_POLICY)
525	>	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
526	>	case(MAX_CUTOFF_POLICY)
527	>	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
528	>	case default
529	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
530	>	return
531	>	end select
532	>	gtypeCutoffMap(i,j)%rcut = thisRcut
533	>
534	>	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
535	>
536	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
537	>
538	>	if (.not.haveSkinThickness) then
539	>	skinThickness = 1.0_dp
540	>	endif
541	>
542	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
543	>
544	>	! sanity check
545	>
546	>	if (haveDefaultCutoffs) then
547	>	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
548	>	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
549	>	endif
550	>	endif
551	>	enddo
552	>	enddo
553	>
554	>	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
555	>	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
556	>	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
557	>	#ifdef IS_MPI
558	>	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
559	>	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
560	>	#endif
561	>	groupMaxCutoffCol => null()
562	>	gtypeMaxCutoffCol => null()
563	>
564	>	haveGtypeCutoffMap = .true.
565	>	end subroutine createGtypeCutoffMap
566	>
567	>	subroutine setCutoffs(defRcut, defRsw)
568	>
569	>	real(kind=dp),intent(in) :: defRcut, defRsw
570	>	character(len = statusMsgSize) :: errMsg
571	>	integer :: localError
572	>
573	>	defaultRcut = defRcut
574	>	defaultRsw = defRsw
575	>
576	>	defaultDoShift = .false.
577	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
578	>
579	>	write(errMsg, *) &
580	>	'cutoffRadius and switchingRadius are set to the same', newline &
581	>	// tab, 'value.  OOPSE will use shifted ', newline &
582	>	// tab, 'potentials instead of switching functions.'
583	>
584	>	call handleInfo("setCutoffs", errMsg)
585	>
586	>	defaultDoShift = .true.
587	>
588	>	endif
589	>
590	>	localError = 0
591	>	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
592	>	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
593	>	call setCutoffEAM( defaultRcut )
594	>	call setCutoffSC( defaultRcut )
595	>	call set_switch(defaultRsw, defaultRcut)
596	>	call setHmatDangerousRcutValue(defaultRcut)
597	>	call setupSplineSqrt(defaultRcut)
598	>
599	>	haveDefaultCutoffs = .true.
600	>	haveGtypeCutoffMap = .false.
601	>
602	>	end subroutine setCutoffs
603	>
604	>	subroutine cWasLame()
605	>
606	>	VisitCutoffsAfterComputing = .true.
607	>	return
608	>
609	>	end subroutine cWasLame
610	>
611	>	subroutine setCutoffPolicy(cutPolicy)
612	>
613	>	integer, intent(in) :: cutPolicy
614	>
615	>	cutoffPolicy = cutPolicy
616	>	haveCutoffPolicy = .true.
617	>	haveGtypeCutoffMap = .false.
618	>
619	>	end subroutine setCutoffPolicy
620	>
621	>	subroutine setElectrostaticMethod( thisESM )
622
623	+	integer, intent(in) :: thisESM
624	+
625	+	electrostaticSummationMethod = thisESM
626	+	haveElectrostaticSummationMethod = .true.
627	+
628	+	end subroutine setElectrostaticMethod
629	+
630	+	subroutine setSkinThickness( thisSkin )
631	+
632	+	real(kind=dp), intent(in) :: thisSkin
633	+
634	+	skinThickness = thisSkin
635	+	haveSkinThickness = .true.
636	+	haveGtypeCutoffMap = .false.
637	+
638	+	end subroutine setSkinThickness
639	+
640	+	subroutine setSimVariables()
641	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
642	+	SIM_uses_EAM = SimUsesEAM()
643	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
644	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
645	+	SIM_uses_PBC = SimUsesPBC()
646	+	SIM_uses_SC = SimUsesSC()
647	+
648	+	haveSIMvariables = .true.
649	+
650	+	return
651	+	end subroutine setSimVariables
652	+
653		subroutine doReadyCheck(error)
654		integer, intent(out) :: error
286	–
655		integer :: myStatus
656
657		error = 0
658
659		if (.not. haveInteractionHash) then
660	<	myStatus = 0
293	<	call createInteractionHash(myStatus)
294	<	if (myStatus .ne. 0) then
295	<	write(default_error, *) 'createInteractionHash failed in doForces!'
296	<	error = -1
297	<	return
298	<	endif
660	>	call createInteractionHash()
661		endif
662
663		if (.not. haveGtypeCutoffMap) then
664	<	myStatus = 0
303	<	call createGtypeCutoffMap(myStatus)
304	<	if (myStatus .ne. 0) then
305	<	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
306	<	error = -1
307	<	return
308	<	endif
664	>	call createGtypeCutoffMap()
665		endif
666
667	<	if (.not. haveSIMvariables) then
668	<	call setSimVariables()
667	>	if (VisitCutoffsAfterComputing) then
668	>	call set_switch(largestRcut, largestRcut)
669	>	call setHmatDangerousRcutValue(largestRcut)
670	>	call setLJsplineRmax(largestRcut)
671	>	call setCutoffEAM(largestRcut)
672	>	call setCutoffSC(largestRcut)
673	>	VisitCutoffsAfterComputing = .false.
674		endif
675
676	<	if (.not. haveRlist) then
677	<	write(default_error, *) 'rList has not been set in doForces!'
678	<	error = -1
679	<	return
676	>	if (.not. haveSplineSqrt) then
677	>	call setupSplineSqrt(largestRcut)
678	>	endif
679	>
680	>	if (.not. haveSIMvariables) then
681	>	call setSimVariables()
682		endif
683
684		if (.not. haveNeighborList) then
#	Line 323 | Line 686 | contains
686		error = -1
687		return
688		end if
689	<
689	>
690		if (.not. haveSaneForceField) then
691		write(default_error, *) 'Force Field is not sane in doForces!'
692		error = -1
693		return
694		end if
695	<
695	>
696		#ifdef IS_MPI
697		if (.not. isMPISimSet()) then
698		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 341 | Line 704 | contains
704		end subroutine doReadyCheck
705
706
707	<	subroutine init_FF(use_RF_c, thisStat)
707	>	subroutine init_FF(thisStat)
708
346	–	logical, intent(in) :: use_RF_c
347	–
709		integer, intent(out) :: thisStat
710		integer :: my_status, nMatches
711		integer, pointer :: MatchList(:) => null()
351	–	real(kind=dp) :: rcut, rrf, rt, dielect
712
713		!! assume things are copacetic, unless they aren't
714		thisStat = 0
715
356	–	!! Fortran's version of a cast:
357	–	FF_uses_RF = use_RF_c
358	–
716		!! init_FF is called *after* all of the atom types have been
717		!! defined in atype_module using the new_atype subroutine.
718		!!
#	Line 366 | Line 723 | contains
723		FF_uses_Dipoles = .false.
724		FF_uses_GayBerne = .false.
725		FF_uses_EAM = .false.
726	+	FF_uses_SC = .false.
727
728		call getMatchingElementList(atypes, "is_Directional", .true., &
729		nMatches, MatchList)
#	Line 382 | Line 740 | contains
740		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
741		if (nMatches .gt. 0) FF_uses_EAM = .true.
742
743	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
744	+	if (nMatches .gt. 0) FF_uses_SC = .true.
745
746	+
747		haveSaneForceField = .true.
748
388	–	!! check to make sure the FF_uses_RF setting makes sense
389	–
390	–	if (FF_uses_Dipoles) then
391	–	if (FF_uses_RF) then
392	–	dielect = getDielect()
393	–	call initialize_rf(dielect)
394	–	endif
395	–	else
396	–	if (FF_uses_RF) then
397	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
398	–	thisStat = -1
399	–	haveSaneForceField = .false.
400	–	return
401	–	endif
402	–	endif
403	–
749		if (FF_uses_EAM) then
750		call init_EAM_FF(my_status)
751		if (my_status /= 0) then
#	Line 411 | Line 756 | contains
756		end if
757		endif
758
414	–	if (FF_uses_GayBerne) then
415	–	call check_gb_pair_FF(my_status)
416	–	if (my_status .ne. 0) then
417	–	thisStat = -1
418	–	haveSaneForceField = .false.
419	–	return
420	–	endif
421	–	endif
422	–
759		if (.not. haveNeighborList) then
760		!! Create neighbor lists
761		call expandNeighborList(nLocal, my_status)
#	Line 453 | Line 789 | contains
789
790		!! Stress Tensor
791		real( kind = dp), dimension(9) :: tau
792	<	real ( kind = dp ) :: pot
792	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
793		logical ( kind = 2) :: do_pot_c, do_stress_c
794		logical :: do_pot
795		logical :: do_stress
796		logical :: in_switching_region
797		#ifdef IS_MPI
798	<	real( kind = DP ) :: pot_local
798	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
799		integer :: nAtomsInRow
800		integer :: nAtomsInCol
801		integer :: nprocs
#	Line 474 | Line 810 | contains
810		integer :: nlist
811		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
812		real( kind = DP ) :: sw, dswdr, swderiv, mf
813	+	real( kind = DP ) :: rVal
814		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
815		real(kind=dp) :: rfpot, mu_i, virial
816	+	real(kind=dp):: rCut
817		integer :: me_i, me_j, n_in_i, n_in_j
818		logical :: is_dp_i
819		integer :: neighborListSize
#	Line 484 | Line 822 | contains
822		integer :: propPack_i, propPack_j
823		integer :: loopStart, loopEnd, loop
824		integer :: iHash
825	<	real(kind=dp) :: listSkin = 1.0
825	>	integer :: i1
826	>
827
828		!! initialize local variables
829
#	Line 548 | Line 887 | contains
887		! (but only on the first time through):
888		if (loop .eq. loopStart) then
889		#ifdef IS_MPI
890	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
890	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
891		update_nlist)
892		#else
893	<	call checkNeighborList(nGroups, q_group, listSkin, &
893	>	call checkNeighborList(nGroups, q_group, skinThickness, &
894		update_nlist)
895		#endif
896		endif
#	Line 575 | Line 914 | contains
914		#endif
915		outer: do i = istart, iend
916
578	–	#ifdef IS_MPI
579	–	me_i = atid_row(i)
580	–	#else
581	–	me_i = atid(i)
582	–	#endif
583	–
917		if (update_nlist) point(i) = nlist + 1
918
919		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 615 | Line 948 | contains
948		me_j = atid(j)
949		call get_interatomic_vector(q_group(:,i), &
950		q_group(:,j), d_grp, rgrpsq)
951	<	#endif
951	>	#endif
952
953	<	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
953	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
954		if (update_nlist) then
955		nlist = nlist + 1
956
#	Line 637 | Line 970 | contains
970
971		list(nlist) = j
972		endif
973	+
974	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
975
976	<	if (loop .eq. PAIR_LOOP) then
977	<	vij = 0.0d0
978	<	fij(1:3) = 0.0d0
979	<	endif
980	<
981	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
982	<	in_switching_region)
983	<
984	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
985	<
986	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
987	<
988	<	atom1 = groupListRow(ia)
989	<
990	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
991	<
992	<	atom2 = groupListCol(jb)
993	<
994	<	if (skipThisPair(atom1, atom2)) cycle inner
995	<
996	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
997	<	d_atm(1:3) = d_grp(1:3)
998	<	ratmsq = rgrpsq
999	<	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, in_switching_region)
985	>
986	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
987	>
988	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
989	>
990	>	atom1 = groupListRow(ia)
991	>
992	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
993	>
994	>	atom2 = groupListCol(jb)
995	>
996	>	if (skipThisPair(atom1, atom2))  cycle inner
997	>
998	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
999	>	d_atm(1) = d_grp(1)
1000	>	d_atm(2) = d_grp(2)
1001	>	d_atm(3) = d_grp(3)
1002	>	ratmsq = rgrpsq
1003	>	else
1004		#ifdef IS_MPI
1005	<	call get_interatomic_vector(q_Row(:,atom1), &
1006	<	q_Col(:,atom2), d_atm, ratmsq)
1005	>	call get_interatomic_vector(q_Row(:,atom1), &
1006	>	q_Col(:,atom2), d_atm, ratmsq)
1007		#else
1008	<	call get_interatomic_vector(q(:,atom1), &
1009	<	q(:,atom2), d_atm, ratmsq)
1008	>	call get_interatomic_vector(q(:,atom1), &
1009	>	q(:,atom2), d_atm, ratmsq)
1010		#endif
1011	<	endif
1012	<
1013	<	if (loop .eq. PREPAIR_LOOP) then
1011	>	endif
1012	>
1013	>	if (loop .eq. PREPAIR_LOOP) then
1014		#ifdef IS_MPI
1015	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	<	rgrpsq, d_grp, do_pot, do_stress, &
1017	<	eFrame, A, f, t, pot_local)
1015	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1017	>	eFrame, A, f, t, pot_local)
1018		#else
1019	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1020	<	rgrpsq, d_grp, do_pot, do_stress, &
1021	<	eFrame, A, f, t, pot)
1019	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1020	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1021	>	eFrame, A, f, t, pot)
1022		#endif
1023	<	else
1023	>	else
1024		#ifdef IS_MPI
1025	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	<	do_pot, &
1027	<	eFrame, A, f, t, pot_local, vpair, fpair)
1025	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1027	>	fpair, d_grp, rgrp, rCut)
1028		#else
1029	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1030	<	do_pot,  &
1031	<	eFrame, A, f, t, pot, vpair, fpair)
1029	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1030	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1031	>	d_grp, rgrp, rCut)
1032		#endif
1033	+	vij = vij + vpair
1034	+	fij(1) = fij(1) + fpair(1)
1035	+	fij(2) = fij(2) + fpair(2)
1036	+	fij(3) = fij(3) + fpair(3)
1037	+	endif
1038	+	enddo inner
1039	+	enddo
1040
1041	<	vij = vij + vpair
1042	<	fij(1:3) = fij(1:3) + fpair(1:3)
1043	<	endif
1044	<	enddo inner
1045	<	enddo
1046	<
1047	<	if (loop .eq. PAIR_LOOP) then
1048	<	if (in_switching_region) then
1049	<	swderiv = vij*dswdr/rgrp
1050	<	fij(1) = fij(1) + swderiv*d_grp(1)
705	<	fij(2) = fij(2) + swderiv*d_grp(2)
706	<	fij(3) = fij(3) + swderiv*d_grp(3)
707	<
708	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
709	<	atom1=groupListRow(ia)
710	<	mf = mfactRow(atom1)
1041	>	if (loop .eq. PAIR_LOOP) then
1042	>	if (in_switching_region) then
1043	>	swderiv = vij*dswdr/rgrp
1044	>	fij(1) = fij(1) + swderiv*d_grp(1)
1045	>	fij(2) = fij(2) + swderiv*d_grp(2)
1046	>	fij(3) = fij(3) + swderiv*d_grp(3)
1047	>
1048	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1049	>	atom1=groupListRow(ia)
1050	>	mf = mfactRow(atom1)
1051		#ifdef IS_MPI
1052	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1053	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1054	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1052	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1053	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1054	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1055		#else
1056	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1057	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1058	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1056	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1057	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1058	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1059		#endif
1060	<	enddo
1061	<
1062	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1063	<	atom2=groupListCol(jb)
1064	<	mf = mfactCol(atom2)
1060	>	enddo
1061	>
1062	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1063	>	atom2=groupListCol(jb)
1064	>	mf = mfactCol(atom2)
1065		#ifdef IS_MPI
1066	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1067	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1068	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1066	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1067	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1068	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1069		#else
1070	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1071	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1072	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1070	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1071	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1072	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1073		#endif
1074	<	enddo
1075	<	endif
1074	>	enddo
1075	>	endif
1076
1077	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1077	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1078	>	endif
1079		endif
1080	<	end if
1080	>	endif
1081		enddo
1082	+
1083		enddo outer
1084
1085		if (update_nlist) then
#	Line 797 | Line 1139 | contains
1139
1140		if (do_pot) then
1141		! scatter/gather pot_row into the members of my column
1142	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1143	<
1142	>	do i = 1,LR_POT_TYPES
1143	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1144	>	end do
1145		! scatter/gather pot_local into all other procs
1146		! add resultant to get total pot
1147		do i = 1, nlocal
1148	<	pot_local = pot_local + pot_Temp(i)
1148	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1149	>	+ pot_Temp(1:LR_POT_TYPES,i)
1150		enddo
1151
1152		pot_Temp = 0.0_DP
1153	<
1154	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1153	>	do i = 1,LR_POT_TYPES
1154	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1155	>	end do
1156		do i = 1, nlocal
1157	<	pot_local = pot_local + pot_Temp(i)
1157	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1158	>	+ pot_Temp(1:LR_POT_TYPES,i)
1159		enddo
1160
1161		endif
1162		#endif
1163
1164	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1164	>	if (SIM_requires_postpair_calc) then
1165	>	do i = 1, nlocal
1166	>
1167	>	! we loop only over the local atoms, so we don't need row and column
1168	>	! lookups for the types
1169	>
1170	>	me_i = atid(i)
1171	>
1172	>	! is the atom electrostatic?  See if it would have an
1173	>	! electrostatic interaction with itself
1174	>	iHash = InteractionHash(me_i,me_i)
1175
1176	<	if (FF_uses_RF .and. SIM_uses_RF) then
821	<
1176	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1177		#ifdef IS_MPI
1178	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1179	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
825	<	do i = 1,nlocal
826	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
827	<	end do
828	<	#endif
829	<
830	<	do i = 1, nLocal
831	<
832	<	rfpot = 0.0_DP
833	<	#ifdef IS_MPI
834	<	me_i = atid_row(i)
1178	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1179	>	t, do_pot)
1180		#else
1181	<	me_i = atid(i)
1181	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1182	>	t, do_pot)
1183		#endif
1184	<	iHash = InteractionHash(me_i,me_j)
1184	>	endif
1185	>
1186	>
1187	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1188
1189	<	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1190	<
1191	<	mu_i = getDipoleMoment(me_i)
1192	<
1193	<	!! The reaction field needs to include a self contribution
1194	<	!! to the field:
1195	<	call accumulate_self_rf(i, mu_i, eFrame)
1196	<	!! Get the reaction field contribution to the
1197	<	!! potential and torques:
1198	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1189	>	! loop over the excludes to accumulate RF stuff we've
1190	>	! left out of the normal pair loop
1191	>
1192	>	do i1 = 1, nSkipsForAtom(i)
1193	>	j = skipsForAtom(i, i1)
1194	>
1195	>	! prevent overcounting of the skips
1196	>	if (i.lt.j) then
1197	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1198	>	rVal = dsqrt(ratmsq)
1199	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1200		#ifdef IS_MPI
1201	<	pot_local = pot_local + rfpot
1201	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1202	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1203		#else
1204	<	pot = pot + rfpot
1205	<
1204	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1205	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1206		#endif
1207	<	endif
1208	<	enddo
1209	<	endif
1207	>	endif
1208	>	enddo
1209	>	endif
1210	>	enddo
1211		endif
1212	<
861	<
1212	>
1213		#ifdef IS_MPI
1214	<
1215	<	if (do_pot) then
1216	<	pot = pot + pot_local
1217	<	!! we assume the c code will do the allreduce to get the total potential
867	<	!! we could do it right here if we needed to...
1214	>
1215	>	if (do_pot) then
1216	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1217	>	mpi_comm_world,mpi_err)
1218		endif
1219	<
1219	>
1220		if (do_stress) then
1221		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1222		mpi_comm_world,mpi_err)
1223		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1224		mpi_comm_world,mpi_err)
1225		endif
1226	<
1226	>
1227		#else
1228	<
1228	>
1229		if (do_stress) then
1230		tau = tau_Temp
1231		virial = virial_Temp
1232		endif
1233	<
1233	>
1234		#endif
1235	<
1235	>
1236		end subroutine do_force_loop
1237
1238		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1239	<	eFrame, A, f, t, pot, vpair, fpair)
1239	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1240
1241	<	real( kind = dp ) :: pot, vpair, sw
1241	>	real( kind = dp ) :: vpair, sw
1242	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1243		real( kind = dp ), dimension(3) :: fpair
1244		real( kind = dp ), dimension(nLocal)   :: mfact
1245		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 899 | Line 1250 | contains
1250		logical, intent(inout) :: do_pot
1251		integer, intent(in) :: i, j
1252		real ( kind = dp ), intent(inout) :: rijsq
1253	<	real ( kind = dp )                :: r
1253	>	real ( kind = dp ), intent(inout) :: r_grp
1254		real ( kind = dp ), intent(inout) :: d(3)
1255	<	real ( kind = dp ) :: ebalance
1255	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1256	>	real ( kind = dp ), intent(inout) :: rCut
1257	>	real ( kind = dp ) :: r
1258	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1259		integer :: me_i, me_j
1260	+	integer :: k
1261
1262		integer :: iHash
1263
1264	<	r = sqrt(rijsq)
1264	>	if (useSpline) then
1265	>	call lookupUniformSpline(splineSqrt, rijsq, r)
1266	>	else
1267	>	r = sqrt(rijsq)
1268	>	endif
1269	>
1270		vpair = 0.0d0
1271		fpair(1:3) = 0.0d0
1272
#	Line 919 | Line 1279 | contains
1279		#endif
1280
1281		iHash = InteractionHash(me_i, me_j)
1282	<
1282	>
1283		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1284	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1284	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1285	>	pot(VDW_POT), f, do_pot)
1286		endif
1287	<
1287	>
1288		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1289	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	<	pot, eFrame, f, t, do_pot)
930	<
931	<	if (FF_uses_RF .and. SIM_uses_RF) then
932	<
933	<	! CHECK ME (RF needs to know about all electrostatic types)
934	<	call accumulate_rf(i, j, r, eFrame, sw)
935	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
936	<	endif
937	<
1289	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1290	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1291		endif
1292	<
1292	>
1293		if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1294		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1295	<	pot, A, f, t, do_pot)
1295	>	pot(HB_POT), A, f, t, do_pot)
1296		endif
1297	<
1297	>
1298		if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1299		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300	<	pot, A, f, t, do_pot)
1300	>	pot(HB_POT), A, f, t, do_pot)
1301		endif
1302	<
1302	>
1303		if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1304		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	<	pot, A, f, t, do_pot)
1305	>	pot(VDW_POT), A, f, t, do_pot)
1306		endif
1307
1308		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1309	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310	<	!           pot, A, f, t, do_pot)
1309	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1310	>	pot(VDW_POT), A, f, t, do_pot)
1311		endif
1312	<
1312	>
1313		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1314	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1315	<	do_pot)
1314	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1315	>	pot(METALLIC_POT), f, do_pot)
1316		endif
1317	<
1317	>
1318		if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1319		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1320	<	pot, A, f, t, do_pot)
1320	>	pot(VDW_POT), A, f, t, do_pot)
1321		endif
1322	<
1322	>
1323		if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1324		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1325	<	pot, A, f, t, do_pot)
1325	>	pot(VDW_POT), A, f, t, do_pot)
1326		endif
1327	<
1327	>
1328	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1329	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1330	>	pot(METALLIC_POT), f, do_pot)
1331	>	endif
1332	>
1333		end subroutine do_pair
1334
1335	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1335	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1336		do_pot, do_stress, eFrame, A, f, t, pot)
1337
1338	<	real( kind = dp ) :: pot, sw
1338	>	real( kind = dp ) :: sw
1339	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1340		real( kind = dp ), dimension(9,nLocal) :: eFrame
1341		real (kind=dp), dimension(9,nLocal) :: A
1342		real (kind=dp), dimension(3,nLocal) :: f
#	Line 985 | Line 1344 | contains
1344
1345		logical, intent(inout) :: do_pot, do_stress
1346		integer, intent(in) :: i, j
1347	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1347	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1348		real ( kind = dp )                :: r, rc
1349		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1350
1351		integer :: me_i, me_j, iHash
1352
1353	+	if (useSpline) then
1354	+	call lookupUniformSpline(splineSqrt, rijsq, r)
1355	+	else
1356	+	r = sqrt(rijsq)
1357	+	endif
1358	+
1359		#ifdef IS_MPI
1360		me_i = atid_row(i)
1361		me_j = atid_col(j)
#	Line 1002 | Line 1367 | contains
1367		iHash = InteractionHash(me_i, me_j)
1368
1369		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1370	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1370	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1371	>	endif
1372	>
1373	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1374	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1375		endif
1376
1377		end subroutine do_prepair
#	Line 1010 | Line 1379 | contains
1379
1380		subroutine do_preforce(nlocal,pot)
1381		integer :: nlocal
1382	<	real( kind = dp ) :: pot
1382	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1383
1384		if (FF_uses_EAM .and. SIM_uses_EAM) then
1385	<	call calc_EAM_preforce_Frho(nlocal,pot)
1385	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1386		endif
1387	<
1388	<
1387	>	if (FF_uses_SC .and. SIM_uses_SC) then
1388	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1389	>	endif
1390		end subroutine do_preforce
1391
1392
#	Line 1028 | Line 1398 | contains
1398		real( kind = dp ) :: d(3), scaled(3)
1399		integer i
1400
1401	<	d(1:3) = q_j(1:3) - q_i(1:3)
1401	>	d(1) = q_j(1) - q_i(1)
1402	>	d(2) = q_j(2) - q_i(2)
1403	>	d(3) = q_j(3) - q_i(3)
1404
1405		! Wrap back into periodic box if necessary
1406		if ( SIM_uses_PBC ) then
1407
1408		if( .not.boxIsOrthorhombic ) then
1409		! calc the scaled coordinates.
1410	+	! scaled = matmul(HmatInv, d)
1411
1412	<	scaled = matmul(HmatInv, d)
1413	<
1412	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1413	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1414	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1415	>
1416		! wrap the scaled coordinates
1417
1418	<	scaled = scaled  - anint(scaled)
1418	>	scaled(1) = scaled(1) - dnint(scaled(1))
1419	>	scaled(2) = scaled(2) - dnint(scaled(2))
1420	>	scaled(3) = scaled(3) - dnint(scaled(3))
1421
1045	–
1422		! calc the wrapped real coordinates from the wrapped scaled
1423		! coordinates
1424	+	! d = matmul(Hmat,scaled)
1425	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1426	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1427	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1428
1049	–	d = matmul(Hmat,scaled)
1050	–
1429		else
1430		! calc the scaled coordinates.
1431
1432	<	do i = 1, 3
1433	<	scaled(i) = d(i) * HmatInv(i,i)
1432	>	scaled(1) = d(1) * HmatInv(1,1)
1433	>	scaled(2) = d(2) * HmatInv(2,2)
1434	>	scaled(3) = d(3) * HmatInv(3,3)
1435	>
1436	>	! wrap the scaled coordinates
1437	>
1438	>	scaled(1) = scaled(1) - dnint(scaled(1))
1439	>	scaled(2) = scaled(2) - dnint(scaled(2))
1440	>	scaled(3) = scaled(3) - dnint(scaled(3))
1441
1442	<	! wrap the scaled coordinates
1442	>	! calc the wrapped real coordinates from the wrapped scaled
1443	>	! coordinates
1444
1445	<	scaled(i) = scaled(i) - anint(scaled(i))
1446	<
1447	<	! calc the wrapped real coordinates from the wrapped scaled
1062	<	! coordinates
1445	>	d(1) = scaled(1)*Hmat(1,1)
1446	>	d(2) = scaled(2)*Hmat(2,2)
1447	>	d(3) = scaled(3)*Hmat(3,3)
1448
1064	–	d(i) = scaled(i)*Hmat(i,i)
1065	–	enddo
1449		endif
1450
1451		endif
1452
1453	<	r_sq = dot_product(d,d)
1453	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1454
1455		end subroutine get_interatomic_vector
1456
#	Line 1099 | Line 1482 | contains
1482		pot_Col = 0.0_dp
1483		pot_Temp = 0.0_dp
1484
1102	–	rf_Row = 0.0_dp
1103	–	rf_Col = 0.0_dp
1104	–	rf_Temp = 0.0_dp
1105	–
1485		#endif
1486
1487		if (FF_uses_EAM .and. SIM_uses_EAM) then
1488		call clean_EAM()
1489		endif
1490
1112	–	rf = 0.0_dp
1491		tau_Temp = 0.0_dp
1492		virial_Temp = 0.0_dp
1493		end subroutine zero_work_arrays
#	Line 1203 | Line 1581 | contains
1581
1582		function FF_RequiresPrepairCalc() result(doesit)
1583		logical :: doesit
1584	<	doesit = FF_uses_EAM
1584	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1585	>	.or. FF_uses_MEAM
1586		end function FF_RequiresPrepairCalc
1587
1209	–	function FF_RequiresPostpairCalc() result(doesit)
1210	–	logical :: doesit
1211	–	doesit = FF_uses_RF
1212	–	end function FF_RequiresPostpairCalc
1213	–
1588		#ifdef PROFILE
1589		function getforcetime() result(totalforcetime)
1590		real(kind=dp) :: totalforcetime
#	Line 1243 | Line 1617 | end module doForces
1617
1618		end subroutine add_stress_tensor
1619
1620	+	subroutine setupSplineSqrt(rmax)
1621	+	real(kind=dp), intent(in) :: rmax
1622	+	real(kind=dp), dimension(np) :: xvals, yvals
1623	+	real(kind=dp) :: r2_1, r2_n, dx, r2
1624	+	integer :: i
1625	+
1626	+	r2_1 = 0.5d0
1627	+	r2_n = rmax*rmax
1628	+
1629	+	dx = (r2_n-r2_1) / dble(np-1)
1630	+
1631	+	do i = 1, np
1632	+	r2 = r2_1 + dble(i-1)*dx
1633	+	xvals(i) = r2
1634	+	yvals(i) = dsqrt(r2)
1635	+	enddo
1636	+
1637	+	call newSpline(splineSqrt, xvals, yvals, .true.)
1638	+
1639	+	haveSplineSqrt = .true.
1640	+	return
1641	+	end subroutine setupSplineSqrt
1642	+
1643	+	subroutine deleteSplineSqrt()
1644	+	call deleteSpline(splineSqrt)
1645	+	haveSplineSqrt = .false.
1646	+	return
1647	+	end subroutine deleteSplineSqrt
1648	+
1649		end module doForces

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