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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2274 by gezelter, Wed Aug 17 15:26:42 2005 UTC vs.
Revision 3129 by chrisfen, Fri Apr 20 18:15:48 2007 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $
48	>	!! @version $Id: doForces.F90,v 1.87 2007-04-20 18:15:46 chrisfen Exp $, $Date: 2007-04-20 18:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.87 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 72 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	–	#include "UseTheForce/fSwitchingFunction.h"
75		#include "UseTheForce/fCutoffPolicy.h"
76		#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79	–
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
81
#	Line 85 | Line 84 | module doForces
84		logical, save :: haveSaneForceField = .false.
85		logical, save :: haveInteractionHash = .false.
86		logical, save :: haveGtypeCutoffMap = .false.
87	+	logical, save :: haveDefaultCutoffs = .false.
88	+	logical, save :: haveSkinThickness = .false.
89	+	logical, save :: haveElectrostaticSummationMethod = .false.
90	+	logical, save :: haveCutoffPolicy = .false.
91	+	logical, save :: VisitCutoffsAfterComputing = .false.
92	+	logical, save :: do_box_dipole = .false.
93
94		logical, save :: FF_uses_DirectionalAtoms
95		logical, save :: FF_uses_Dipoles
96		logical, save :: FF_uses_GayBerne
97		logical, save :: FF_uses_EAM
98	<	logical, save :: FF_uses_RF
98	>	logical, save :: FF_uses_SC
99	>	logical, save :: FF_uses_MEAM
100	>
101
102		logical, save :: SIM_uses_DirectionalAtoms
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_RF
104	>	logical, save :: SIM_uses_SC
105	>	logical, save :: SIM_uses_MEAM
106		logical, save :: SIM_requires_postpair_calc
107		logical, save :: SIM_requires_prepair_calc
108		logical, save :: SIM_uses_PBC
109	+	logical, save :: SIM_uses_AtomicVirial
110
111	+	integer, save :: electrostaticSummationMethod
112	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113	+
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShiftPot
117	+	logical, save :: defaultDoShiftFrc
118	+
119		public :: init_FF
120	<	public :: setDefaultCutoffs
120	>	public :: setCutoffs
121	>	public :: cWasLame
122	>	public :: setElectrostaticMethod
123	>	public :: setBoxDipole
124	>	public :: getBoxDipole
125	>	public :: setCutoffPolicy
126	>	public :: setSkinThickness
127		public :: do_force_loop
105	–	public :: createInteractionHash
106	–	public :: createGtypeCutoffMap
128
129		#ifdef PROFILE
130		public :: getforcetime
#	Line 116 | Line 137 | module doForces
137		! Bit hash to determine pair-pair interactions.
138		integer, dimension(:,:), allocatable :: InteractionHash
139		real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
140	<	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
141	<	integer, dimension(:), allocatable :: groupToGtype
142	<	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
140	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
141	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
142	>
143	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
144	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
145	>
146	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
147	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
148		type ::gtypeCutoffs
149		real(kind=dp) :: rcut
150		real(kind=dp) :: rcutsq
#	Line 126 | Line 152 | module doForces
152		end type gtypeCutoffs
153		type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
154
155	<	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
156	<	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131	<
155	>	real(kind=dp), dimension(3) :: boxDipole
156	>
157		contains
158
159	<	subroutine createInteractionHash(status)
159	>	subroutine createInteractionHash()
160		integer :: nAtypes
136	–	integer, intent(out) :: status
161		integer :: i
162		integer :: j
163		integer :: iHash
#	Line 145 | Line 169 | contains
169		logical :: i_is_GB
170		logical :: i_is_EAM
171		logical :: i_is_Shape
172	+	logical :: i_is_SC
173	+	logical :: i_is_MEAM
174		logical :: j_is_LJ
175		logical :: j_is_Elect
176		logical :: j_is_Sticky
#	Line 152 | Line 178 | contains
178		logical :: j_is_GB
179		logical :: j_is_EAM
180		logical :: j_is_Shape
181	<
182	<	status = 0
181	>	logical :: j_is_SC
182	>	logical :: j_is_MEAM
183	>	real(kind=dp) :: myRcut
184
185		if (.not. associated(atypes)) then
186	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
160	<	status = -1
186	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
187		return
188		endif
189
190		nAtypes = getSize(atypes)
191
192		if (nAtypes == 0) then
193	<	status = -1
193	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
194		return
195		end if
196
197		if (.not. allocated(InteractionHash)) then
198		allocate(InteractionHash(nAtypes,nAtypes))
199	+	else
200	+	deallocate(InteractionHash)
201	+	allocate(InteractionHash(nAtypes,nAtypes))
202		endif
203
204		if (.not. allocated(atypeMaxCutoff)) then
205		allocate(atypeMaxCutoff(nAtypes))
206	+	else
207	+	deallocate(atypeMaxCutoff)
208	+	allocate(atypeMaxCutoff(nAtypes))
209		endif
210
211		do i = 1, nAtypes
#	Line 184 | Line 216 | contains
216		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
217		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
218		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
219	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
220	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
221
222		do j = i, nAtypes
223
#	Line 197 | Line 231 | contains
231		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
232		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
233		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
234	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
235	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
236
237		if (i_is_LJ .and. j_is_LJ) then
238		iHash = ior(iHash, LJ_PAIR)
#	Line 218 | Line 254 | contains
254		iHash = ior(iHash, EAM_PAIR)
255		endif
256
257	+	if (i_is_SC .and. j_is_SC) then
258	+	iHash = ior(iHash, SC_PAIR)
259	+	endif
260	+
261		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
262		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
263		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 246 | Line 286 | contains
286		logical :: i_is_GB
287		logical :: i_is_EAM
288		logical :: i_is_Shape
289	+	logical :: i_is_SC
290	+	logical :: GtypeFound
291
292	<	integer :: myStatus, nAtypes
293	<	real(kind=dp):: thisSigma, bigSigma
292	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
293	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
294	>	integer :: nGroupsInRow
295	>	integer :: nGroupsInCol
296	>	integer :: nGroupTypesRow,nGroupTypesCol
297	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
298	>	real(kind=dp) :: biggestAtypeCutoff
299
253	–	stat = 0
300		if (.not. haveInteractionHash) then
301	<	call createInteractionHash(myStatus)
256	<	if (myStatus .ne. 0) then
257	<	write(default_error, *) 'createInteractionHash failed in doForces!'
258	<	stat = -1
259	<	return
260	<	endif
301	>	call createInteractionHash()
302		endif
303	<
303	>	#ifdef IS_MPI
304	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
305	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
306	>	#endif
307		nAtypes = getSize(atypes)
308	<
308	>	! Set all of the initial cutoffs to zero.
309	>	atypeMaxCutoff = 0.0_dp
310		do i = 1, nAtypes
311	<	if (SimHasAtype(i)) then
311	>	if (SimHasAtype(i)) then
312		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
313		call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
314		call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
#	Line 271 | Line 316 | contains
316		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
317		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
318		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
319	<
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_StickyPower) then
333	<	thisRcut = getStickyPowerCut(i)
334	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	<	endif
336	<	if (i_is_GayBerne) 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
319	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
320	>
321	>	if (haveDefaultCutoffs) then
322	>	atypeMaxCutoff(i) = defaultRcut
323	>	else
324	>	if (i_is_LJ) then
325	>	thisRcut = getSigma(i) * 2.5_dp
326	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
327	>	endif
328	>	if (i_is_Elect) then
329	>	thisRcut = defaultRcut
330	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
331	>	endif
332	>	if (i_is_Sticky) then
333	>	thisRcut = getStickyCut(i)
334	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	>	endif
336	>	if (i_is_StickyP) then
337	>	thisRcut = getStickyPowerCut(i)
338	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
339	>	endif
340	>	if (i_is_GB) then
341	>	thisRcut = getGayBerneCut(i)
342	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
343	>	endif
344	>	if (i_is_EAM) then
345	>	thisRcut = getEAMCut(i)
346	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347	>	endif
348	>	if (i_is_Shape) then
349	>	thisRcut = getShapeCut(i)
350	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	>	endif
352	>	if (i_is_SC) then
353	>	thisRcut = getSCCut(i)
354	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
355	>	endif
356		endif
357	<
357	>
358		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
359		biggestAtypeCutoff = atypeMaxCutoff(i)
360		endif
361	+
362		endif
363		enddo
364	<
364	>
365		istart = 1
366	+	jstart = 1
367		#ifdef IS_MPI
368		iend = nGroupsInRow
369	+	jend = nGroupsInCol
370		#else
371		iend = nGroups
372	+	jend = nGroups
373		#endif
374	<	outer: do i = istart, iend
374	>
375	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
376	>	if(.not.allocated(groupToGtypeRow)) then
377	>	!  allocate(groupToGtype(iend))
378	>	allocate(groupToGtypeRow(iend))
379	>	else
380	>	deallocate(groupToGtypeRow)
381	>	allocate(groupToGtypeRow(iend))
382	>	endif
383	>	if(.not.allocated(groupMaxCutoffRow)) then
384	>	allocate(groupMaxCutoffRow(iend))
385	>	else
386	>	deallocate(groupMaxCutoffRow)
387	>	allocate(groupMaxCutoffRow(iend))
388	>	end if
389
390	<	n_in_i = groupStartRow(i+1) - groupStartRow(i)
390	>	if(.not.allocated(gtypeMaxCutoffRow)) then
391	>	allocate(gtypeMaxCutoffRow(iend))
392	>	else
393	>	deallocate(gtypeMaxCutoffRow)
394	>	allocate(gtypeMaxCutoffRow(iend))
395	>	endif
396
397	+
398		#ifdef IS_MPI
399	<	jstart = 1
400	<	jend = nGroupsInCol
401	<	#else
402	<	jstart = i+1
403	<	jend = nGroups
399	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
400	>	if(.not.associated(groupToGtypeCol)) then
401	>	allocate(groupToGtypeCol(jend))
402	>	else
403	>	deallocate(groupToGtypeCol)
404	>	allocate(groupToGtypeCol(jend))
405	>	end if
406	>
407	>	if(.not.associated(groupMaxCutoffCol)) then
408	>	allocate(groupMaxCutoffCol(jend))
409	>	else
410	>	deallocate(groupMaxCutoffCol)
411	>	allocate(groupMaxCutoffCol(jend))
412	>	end if
413	>	if(.not.associated(gtypeMaxCutoffCol)) then
414	>	allocate(gtypeMaxCutoffCol(jend))
415	>	else
416	>	deallocate(gtypeMaxCutoffCol)
417	>	allocate(gtypeMaxCutoffCol(jend))
418	>	end if
419	>
420	>	groupMaxCutoffCol = 0.0_dp
421	>	gtypeMaxCutoffCol = 0.0_dp
422	>
423		#endif
424	+	groupMaxCutoffRow = 0.0_dp
425	+	gtypeMaxCutoffRow = 0.0_dp
426
427
428	+	!! first we do a single loop over the cutoff groups to find the
429	+	!! largest cutoff for any atypes present in this group.  We also
430	+	!! create gtypes at this point.
431	+
432	+	tol = 1.0e-6_dp
433	+	nGroupTypesRow = 0
434	+	nGroupTypesCol = 0
435	+	do i = istart, iend
436	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
437	+	groupMaxCutoffRow(i) = 0.0_dp
438	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
439	+	atom1 = groupListRow(ia)
440	+	#ifdef IS_MPI
441	+	me_i = atid_row(atom1)
442	+	#else
443	+	me_i = atid(atom1)
444	+	#endif
445	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
446	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
447	+	endif
448	+	enddo
449	+	if (nGroupTypesRow.eq.0) then
450	+	nGroupTypesRow = nGroupTypesRow + 1
451	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
452	+	groupToGtypeRow(i) = nGroupTypesRow
453	+	else
454	+	GtypeFound = .false.
455	+	do g = 1, nGroupTypesRow
456	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
457	+	groupToGtypeRow(i) = g
458	+	GtypeFound = .true.
459	+	endif
460	+	enddo
461	+	if (.not.GtypeFound) then
462	+	nGroupTypesRow = nGroupTypesRow + 1
463	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
464	+	groupToGtypeRow(i) = nGroupTypesRow
465	+	endif
466	+	endif
467	+	enddo
468
469	<
469	>	#ifdef IS_MPI
470	>	do j = jstart, jend
471	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
472	>	groupMaxCutoffCol(j) = 0.0_dp
473	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
474	>	atom1 = groupListCol(ja)
475
476	+	me_j = atid_col(atom1)
477
478	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
479	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
480	+	endif
481	+	enddo
482
483	<	haveGtypeCutoffMap = .true.
483	>	if (nGroupTypesCol.eq.0) then
484	>	nGroupTypesCol = nGroupTypesCol + 1
485	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
486	>	groupToGtypeCol(j) = nGroupTypesCol
487	>	else
488	>	GtypeFound = .false.
489	>	do g = 1, nGroupTypesCol
490	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
491	>	groupToGtypeCol(j) = g
492	>	GtypeFound = .true.
493	>	endif
494	>	enddo
495	>	if (.not.GtypeFound) then
496	>	nGroupTypesCol = nGroupTypesCol + 1
497	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
498	>	groupToGtypeCol(j) = nGroupTypesCol
499	>	endif
500	>	endif
501	>	enddo
502	>
503	>	#else
504	>	! Set pointers to information we just found
505	>	nGroupTypesCol = nGroupTypesRow
506	>	groupToGtypeCol => groupToGtypeRow
507	>	gtypeMaxCutoffCol => gtypeMaxCutoffRow
508	>	groupMaxCutoffCol => groupMaxCutoffRow
509	>	#endif
510	>
511	>	!! allocate the gtypeCutoffMap here.
512	>	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
513	>	!! then we do a double loop over all the group TYPES to find the cutoff
514	>	!! map between groups of two types
515	>	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
516	>
517	>	do i = 1, nGroupTypesRow
518	>	do j = 1, nGroupTypesCol
519	>
520	>	select case(cutoffPolicy)
521	>	case(TRADITIONAL_CUTOFF_POLICY)
522	>	thisRcut = tradRcut
523	>	case(MIX_CUTOFF_POLICY)
524	>	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
525	>	case(MAX_CUTOFF_POLICY)
526	>	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
527	>	case default
528	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
529	>	return
530	>	end select
531	>	gtypeCutoffMap(i,j)%rcut = thisRcut
532	>
533	>	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
534	>
535	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
536	>
537	>	if (.not.haveSkinThickness) then
538	>	skinThickness = 1.0_dp
539	>	endif
540	>
541	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
542	>
543	>	! sanity check
544	>
545	>	if (haveDefaultCutoffs) then
546	>	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
547	>	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
548	>	endif
549	>	endif
550	>	enddo
551	>	enddo
552	>
553	>	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
554	>	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
555	>	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
556	>	#ifdef IS_MPI
557	>	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
558	>	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
559	>	#endif
560	>	groupMaxCutoffCol => null()
561	>	gtypeMaxCutoffCol => null()
562	>
563	>	haveGtypeCutoffMap = .true.
564		end subroutine createGtypeCutoffMap
336	–
337	–	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
338	–	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
339	–	integer, intent(in) :: cutPolicy
565
566	+	subroutine setCutoffs(defRcut, defRsw, defSP, defSF)
567	+
568	+	real(kind=dp),intent(in) :: defRcut, defRsw
569	+	logical, intent(in) :: defSP, defSF
570	+	character(len = statusMsgSize) :: errMsg
571	+	integer :: localError
572	+
573		defaultRcut = defRcut
574		defaultRsw = defRsw
575	<	defaultRlist = defRlist
576	<	cutoffPolicy = cutPolicy
577	<	end subroutine setDefaultCutoffs
575	>
576	>	defaultDoShiftPot = defSP
577	>	defaultDoShiftFrc = defSF
578
579	<	subroutine setCutoffPolicy(cutPolicy)
579	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
580	>	if (defaultDoShiftFrc) then
581	>	write(errMsg, *) &
582	>	'cutoffRadius and switchingRadius are set to the', newline &
583	>	// tab, 'same value.  OOPSE will use shifted force', newline &
584	>	// tab, 'potentials instead of switching functions.'
585	>
586	>	call handleInfo("setCutoffs", errMsg)
587	>	else
588	>	write(errMsg, *) &
589	>	'cutoffRadius and switchingRadius are set to the', newline &
590	>	// tab, 'same value.  OOPSE will use shifted', newline &
591	>	// tab, 'potentials instead of switching functions.'
592	>
593	>	call handleInfo("setCutoffs", errMsg)
594	>
595	>	defaultDoShiftPot = .true.
596	>	endif
597	>
598	>	endif
599	>
600	>	localError = 0
601	>	call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, &
602	>	defaultDoShiftFrc )
603	>	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
604	>	call setCutoffEAM( defaultRcut )
605	>	call setCutoffSC( defaultRcut )
606	>	call set_switch(defaultRsw, defaultRcut)
607	>	call setHmatDangerousRcutValue(defaultRcut)
608	>
609	>	haveDefaultCutoffs = .true.
610	>	haveGtypeCutoffMap = .false.
611
612	+	end subroutine setCutoffs
613	+
614	+	subroutine cWasLame()
615	+
616	+	VisitCutoffsAfterComputing = .true.
617	+	return
618	+
619	+	end subroutine cWasLame
620	+
621	+	subroutine setCutoffPolicy(cutPolicy)
622	+
623		integer, intent(in) :: cutPolicy
624	+
625		cutoffPolicy = cutPolicy
626	<	call createGtypeCutoffMap()
626	>	haveCutoffPolicy = .true.
627	>	haveGtypeCutoffMap = .false.
628	>
629	>	end subroutine setCutoffPolicy
630	>
631	>	subroutine setBoxDipole()
632
633	<	end subroutine setDefaultCutoffs
633	>	do_box_dipole = .true.
634
635	<
356	<	subroutine setSimVariables()
357	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
358	<	SIM_uses_EAM = SimUsesEAM()
359	<	SIM_uses_RF = SimUsesRF()
360	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
361	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
362	<	SIM_uses_PBC = SimUsesPBC()
635	>	end subroutine setBoxDipole
636
637	<	haveSIMvariables = .true.
637	>	subroutine getBoxDipole( box_dipole )
638
639	<	return
367	<	end subroutine setSimVariables
639	>	real(kind=dp), intent(inout), dimension(3) :: box_dipole
640
641	+	box_dipole = boxDipole
642	+
643	+	end subroutine getBoxDipole
644	+
645	+	subroutine setElectrostaticMethod( thisESM )
646	+
647	+	integer, intent(in) :: thisESM
648	+
649	+	electrostaticSummationMethod = thisESM
650	+	haveElectrostaticSummationMethod = .true.
651	+
652	+	end subroutine setElectrostaticMethod
653	+
654	+	subroutine setSkinThickness( thisSkin )
655	+
656	+	real(kind=dp), intent(in) :: thisSkin
657	+
658	+	skinThickness = thisSkin
659	+	haveSkinThickness = .true.
660	+	haveGtypeCutoffMap = .false.
661	+
662	+	end subroutine setSkinThickness
663	+
664	+	subroutine setSimVariables()
665	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
666	+	SIM_uses_EAM = SimUsesEAM()
667	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
668	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
669	+	SIM_uses_PBC = SimUsesPBC()
670	+	SIM_uses_SC = SimUsesSC()
671	+	SIM_uses_AtomicVirial = SimUsesAtomicVirial()
672	+
673	+	haveSIMvariables = .true.
674	+
675	+	return
676	+	end subroutine setSimVariables
677	+
678		subroutine doReadyCheck(error)
679		integer, intent(out) :: error
371	–
680		integer :: myStatus
681
682		error = 0
683
684		if (.not. haveInteractionHash) then
685	<	myStatus = 0
378	<	call createInteractionHash(myStatus)
379	<	if (myStatus .ne. 0) then
380	<	write(default_error, *) 'createInteractionHash failed in doForces!'
381	<	error = -1
382	<	return
383	<	endif
685	>	call createInteractionHash()
686		endif
687
688		if (.not. haveGtypeCutoffMap) then
689	<	myStatus = 0
388	<	call createGtypeCutoffMap(myStatus)
389	<	if (myStatus .ne. 0) then
390	<	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
391	<	error = -1
392	<	return
393	<	endif
689	>	call createGtypeCutoffMap()
690		endif
691
692	+	if (VisitCutoffsAfterComputing) then
693	+	call set_switch(largestRcut, largestRcut)
694	+	call setHmatDangerousRcutValue(largestRcut)
695	+	call setCutoffEAM(largestRcut)
696	+	call setCutoffSC(largestRcut)
697	+	VisitCutoffsAfterComputing = .false.
698	+	endif
699	+
700		if (.not. haveSIMvariables) then
701		call setSimVariables()
702		endif
703
400	–	if (.not. haveRlist) then
401	–	write(default_error, *) 'rList has not been set in doForces!'
402	–	error = -1
403	–	return
404	–	endif
405	–
704		if (.not. haveNeighborList) then
705		write(default_error, *) 'neighbor list has not been initialized in doForces!'
706		error = -1
707		return
708		end if
709	<
709	>
710		if (.not. haveSaneForceField) then
711		write(default_error, *) 'Force Field is not sane in doForces!'
712		error = -1
713		return
714		end if
715	<
715	>
716		#ifdef IS_MPI
717		if (.not. isMPISimSet()) then
718		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 426 | Line 724 | contains
724		end subroutine doReadyCheck
725
726
727	<	subroutine init_FF(use_RF_c, thisStat)
727	>	subroutine init_FF(thisStat)
728
431	–	logical, intent(in) :: use_RF_c
432	–
729		integer, intent(out) :: thisStat
730		integer :: my_status, nMatches
731		integer, pointer :: MatchList(:) => null()
436	–	real(kind=dp) :: rcut, rrf, rt, dielect
732
733		!! assume things are copacetic, unless they aren't
734		thisStat = 0
735
441	–	!! Fortran's version of a cast:
442	–	FF_uses_RF = use_RF_c
443	–
736		!! init_FF is called *after* all of the atom types have been
737		!! defined in atype_module using the new_atype subroutine.
738		!!
#	Line 451 | Line 743 | contains
743		FF_uses_Dipoles = .false.
744		FF_uses_GayBerne = .false.
745		FF_uses_EAM = .false.
746	+	FF_uses_SC = .false.
747
748		call getMatchingElementList(atypes, "is_Directional", .true., &
749		nMatches, MatchList)
#	Line 467 | Line 760 | contains
760		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
761		if (nMatches .gt. 0) FF_uses_EAM = .true.
762
763	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
764	+	if (nMatches .gt. 0) FF_uses_SC = .true.
765
766	+
767		haveSaneForceField = .true.
768
473	–	!! check to make sure the FF_uses_RF setting makes sense
474	–
475	–	if (FF_uses_Dipoles) then
476	–	if (FF_uses_RF) then
477	–	dielect = getDielect()
478	–	call initialize_rf(dielect)
479	–	endif
480	–	else
481	–	if (FF_uses_RF) then
482	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
483	–	thisStat = -1
484	–	haveSaneForceField = .false.
485	–	return
486	–	endif
487	–	endif
488	–
769		if (FF_uses_EAM) then
770		call init_EAM_FF(my_status)
771		if (my_status /= 0) then
#	Line 496 | Line 776 | contains
776		end if
777		endif
778
499	–	if (FF_uses_GayBerne) then
500	–	call check_gb_pair_FF(my_status)
501	–	if (my_status .ne. 0) then
502	–	thisStat = -1
503	–	haveSaneForceField = .false.
504	–	return
505	–	endif
506	–	endif
507	–
779		if (.not. haveNeighborList) then
780		!! Create neighbor lists
781		call expandNeighborList(nLocal, my_status)
#	Line 538 | Line 809 | contains
809
810		!! Stress Tensor
811		real( kind = dp), dimension(9) :: tau
812	<	real ( kind = dp ) :: pot
812	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
813		logical ( kind = 2) :: do_pot_c, do_stress_c
814		logical :: do_pot
815		logical :: do_stress
816		logical :: in_switching_region
817		#ifdef IS_MPI
818	<	real( kind = DP ) :: pot_local
818	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
819		integer :: nAtomsInRow
820		integer :: nAtomsInCol
821		integer :: nprocs
#	Line 557 | Line 828 | contains
828		integer :: istart, iend
829		integer :: ia, jb, atom1, atom2
830		integer :: nlist
831	<	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
831	>	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij
832		real( kind = DP ) :: sw, dswdr, swderiv, mf
833	<	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
834	<	real(kind=dp) :: rfpot, mu_i, virial
833	>	real( kind = DP ) :: rVal
834	>	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag
835	>	real(kind=dp) :: rfpot, mu_i
836	>	real(kind=dp):: rCut
837		integer :: me_i, me_j, n_in_i, n_in_j
838		logical :: is_dp_i
839		integer :: neighborListSize
#	Line 569 | Line 842 | contains
842		integer :: propPack_i, propPack_j
843		integer :: loopStart, loopEnd, loop
844		integer :: iHash
845	<	real(kind=dp) :: listSkin = 1.0
845	>	integer :: i1
846
847	+	!! the variables for the box dipole moment
848	+	#ifdef IS_MPI
849	+	integer :: pChgCount_local
850	+	integer :: nChgCount_local
851	+	real(kind=dp) :: pChg_local
852	+	real(kind=dp) :: nChg_local
853	+	real(kind=dp), dimension(3) :: pChgPos_local
854	+	real(kind=dp), dimension(3) :: nChgPos_local
855	+	real(kind=dp), dimension(3) :: dipVec_local
856	+	#endif
857	+	integer :: pChgCount
858	+	integer :: nChgCount
859	+	real(kind=dp) :: pChg
860	+	real(kind=dp) :: nChg
861	+	real(kind=dp) :: chg_value
862	+	real(kind=dp), dimension(3) :: pChgPos
863	+	real(kind=dp), dimension(3) :: nChgPos
864	+	real(kind=dp), dimension(3) :: dipVec
865	+	real(kind=dp), dimension(3) :: chgVec
866	+
867	+	!! initialize box dipole variables
868	+	if (do_box_dipole) then
869	+	#ifdef IS_MPI
870	+	pChg_local = 0.0_dp
871	+	nChg_local = 0.0_dp
872	+	pChgCount_local = 0
873	+	nChgCount_local = 0
874	+	do i=1, 3
875	+	pChgPos_local = 0.0_dp
876	+	nChgPos_local = 0.0_dp
877	+	dipVec_local = 0.0_dp
878	+	enddo
879	+	#endif
880	+	pChg = 0.0_dp
881	+	nChg = 0.0_dp
882	+	pChgCount = 0
883	+	nChgCount = 0
884	+	chg_value = 0.0_dp
885	+
886	+	do i=1, 3
887	+	pChgPos(i) = 0.0_dp
888	+	nChgPos(i) = 0.0_dp
889	+	dipVec(i) = 0.0_dp
890	+	chgVec(i) = 0.0_dp
891	+	boxDipole(i) = 0.0_dp
892	+	enddo
893	+	endif
894	+
895		!! initialize local variables
896
897		#ifdef IS_MPI
#	Line 633 | Line 954 | contains
954		! (but only on the first time through):
955		if (loop .eq. loopStart) then
956		#ifdef IS_MPI
957	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
957	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
958		update_nlist)
959		#else
960	<	call checkNeighborList(nGroups, q_group, listSkin, &
960	>	call checkNeighborList(nGroups, q_group, skinThickness, &
961		update_nlist)
962		#endif
963		endif
#	Line 694 | Line 1015 | contains
1015		me_j = atid(j)
1016		call get_interatomic_vector(q_group(:,i), &
1017		q_group(:,j), d_grp, rgrpsq)
1018	<	#endif
1018	>	#endif
1019
1020	<	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
1020	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1021		if (update_nlist) then
1022		nlist = nlist + 1
1023
#	Line 716 | Line 1037 | contains
1037
1038		list(nlist) = j
1039		endif
1040	+
1041	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1042
1043	<	if (loop .eq. PAIR_LOOP) then
1044	<	vij = 0.0d0
1045	<	fij(1:3) = 0.0d0
1046	<	endif
1047	<
1048	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1049	<	in_switching_region)
1050	<
1051	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1052	<
1053	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1054	<
1055	<	atom1 = groupListRow(ia)
1056	<
1057	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1058	<
1059	<	atom2 = groupListCol(jb)
1060	<
1061	<	if (skipThisPair(atom1, atom2)) cycle inner
1062	<
1063	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1064	<	d_atm(1:3) = d_grp(1:3)
1065	<	ratmsq = rgrpsq
1066	<	else
1043	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1044	>	if (loop .eq. PAIR_LOOP) then
1045	>	vij = 0.0_dp
1046	>	fij(1) = 0.0_dp
1047	>	fij(2) = 0.0_dp
1048	>	fij(3) = 0.0_dp
1049	>	endif
1050	>
1051	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1052	>
1053	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1054	>
1055	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1056	>
1057	>	atom1 = groupListRow(ia)
1058	>
1059	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1060	>
1061	>	atom2 = groupListCol(jb)
1062	>
1063	>	if (skipThisPair(atom1, atom2))  cycle inner
1064	>
1065	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1066	>	d_atm(1) = d_grp(1)
1067	>	d_atm(2) = d_grp(2)
1068	>	d_atm(3) = d_grp(3)
1069	>	ratmsq = rgrpsq
1070	>	else
1071		#ifdef IS_MPI
1072	<	call get_interatomic_vector(q_Row(:,atom1), &
1073	<	q_Col(:,atom2), d_atm, ratmsq)
1072	>	call get_interatomic_vector(q_Row(:,atom1), &
1073	>	q_Col(:,atom2), d_atm, ratmsq)
1074		#else
1075	<	call get_interatomic_vector(q(:,atom1), &
1076	<	q(:,atom2), d_atm, ratmsq)
1075	>	call get_interatomic_vector(q(:,atom1), &
1076	>	q(:,atom2), d_atm, ratmsq)
1077		#endif
1078	<	endif
1079	<
1080	<	if (loop .eq. PREPAIR_LOOP) then
1078	>	endif
1079	>
1080	>	if (loop .eq. PREPAIR_LOOP) then
1081		#ifdef IS_MPI
1082	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083	<	rgrpsq, d_grp, do_pot, do_stress, &
1084	<	eFrame, A, f, t, pot_local)
1082	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1084	>	eFrame, A, f, t, pot_local)
1085		#else
1086	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087	<	rgrpsq, d_grp, do_pot, do_stress, &
1088	<	eFrame, A, f, t, pot)
1086	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1088	>	eFrame, A, f, t, pot)
1089		#endif
1090	<	else
1090	>	else
1091		#ifdef IS_MPI
1092	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093	<	do_pot, &
1094	<	eFrame, A, f, t, pot_local, vpair, fpair)
1092	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1094	>	fpair, d_grp, rgrp, rCut)
1095		#else
1096	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097	<	do_pot,  &
1098	<	eFrame, A, f, t, pot, vpair, fpair)
1096	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1098	>	d_grp, rgrp, rCut)
1099		#endif
1100	+	vij = vij + vpair
1101	+	fij(1) = fij(1) + fpair(1)
1102	+	fij(2) = fij(2) + fpair(2)
1103	+	fij(3) = fij(3) + fpair(3)
1104	+	if (do_stress) then
1105	+	call add_stress_tensor(d_atm, fpair, tau)
1106	+	endif
1107	+	endif
1108	+	enddo inner
1109	+	enddo
1110
1111	<	vij = vij + vpair
1112	<	fij(1:3) = fij(1:3) + fpair(1:3)
1113	<	endif
1114	<	enddo inner
1115	<	enddo
1116	<
1117	<	if (loop .eq. PAIR_LOOP) then
1118	<	if (in_switching_region) then
1119	<	swderiv = vij*dswdr/rgrp
1120	<	fij(1) = fij(1) + swderiv*d_grp(1)
1121	<	fij(2) = fij(2) + swderiv*d_grp(2)
1122	<	fij(3) = fij(3) + swderiv*d_grp(3)
1123	<
787	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
788	<	atom1=groupListRow(ia)
789	<	mf = mfactRow(atom1)
1111	>	if (loop .eq. PAIR_LOOP) then
1112	>	if (in_switching_region) then
1113	>	swderiv = vij*dswdr/rgrp
1114	>	fij(1) = fij(1) + swderiv*d_grp(1)
1115	>	fij(2) = fij(2) + swderiv*d_grp(2)
1116	>	fij(3) = fij(3) + swderiv*d_grp(3)
1117	>
1118	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1119	>	atom1=groupListRow(ia)
1120	>	mf = mfactRow(atom1)
1121	>	! fg is the force on atom ia due to cutoff group's
1122	>	! presence in switching region
1123	>	fg = swderiv*d_grp*mf
1124		#ifdef IS_MPI
1125	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1126	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1127	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1125	>	f_Row(1,atom1) = f_Row(1,atom1) + fg(1)
1126	>	f_Row(2,atom1) = f_Row(2,atom1) + fg(2)
1127	>	f_Row(3,atom1) = f_Row(3,atom1) + fg(3)
1128		#else
1129	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1130	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1131	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1129	>	f(1,atom1) = f(1,atom1) + fg(1)
1130	>	f(2,atom1) = f(2,atom1) + fg(2)
1131	>	f(3,atom1) = f(3,atom1) + fg(3)
1132		#endif
1133	<	enddo
1134	<
1135	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1136	<	atom2=groupListCol(jb)
803	<	mf = mfactCol(atom2)
1133	>	if (n_in_i .gt. 1) then
1134	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1135	>	! find the distance between the atom and the center of
1136	>	! the cutoff group:
1137		#ifdef IS_MPI
1138	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1139	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
807	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1138	>	call get_interatomic_vector(q_Row(:,atom1), &
1139	>	q_group_Row(:,i), dag, rag)
1140		#else
1141	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1142	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
811	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1141	>	call get_interatomic_vector(q(:,atom1), &
1142	>	q_group(:,i), dag, rag)
1143		#endif
1144	<	enddo
1145	<	endif
1146	<
1147	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1148	<	endif
1149	<	end if
1144	>	call add_stress_tensor(dag,fg,tau)
1145	>	endif
1146	>	endif
1147	>	enddo
1148	>
1149	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1150	>	atom2=groupListCol(jb)
1151	>	mf = mfactCol(atom2)
1152	>	! fg is the force on atom jb due to cutoff group's
1153	>	! presence in switching region
1154	>	fg = -swderiv*d_grp*mf
1155	>	#ifdef IS_MPI
1156	>	f_Col(1,atom2) = f_Col(1,atom2) + fg(1)
1157	>	f_Col(2,atom2) = f_Col(2,atom2) + fg(2)
1158	>	f_Col(3,atom2) = f_Col(3,atom2) + fg(3)
1159	>	#else
1160	>	f(1,atom2) = f(1,atom2) + fg(1)
1161	>	f(2,atom2) = f(2,atom2) + fg(2)
1162	>	f(3,atom2) = f(3,atom2) + fg(3)
1163	>	#endif
1164	>	if (n_in_j .gt. 1) then
1165	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1166	>	! find the distance between the atom and the center of
1167	>	! the cutoff group:
1168	>	#ifdef IS_MPI
1169	>	call get_interatomic_vector(q_Col(:,atom2), &
1170	>	q_group_Col(:,j), dag, rag)
1171	>	#else
1172	>	call get_interatomic_vector(q(:,atom2), &
1173	>	q_group(:,j), dag, rag)
1174	>	#endif
1175	>	call add_stress_tensor(dag,fg,tau)
1176	>	endif
1177	>	endif
1178	>	enddo
1179	>	endif
1180	>	endif
1181	>	endif
1182	>	endif
1183		enddo
1184	+
1185		enddo outer
1186
1187		if (update_nlist) then
#	Line 876 | Line 1241 | contains
1241
1242		if (do_pot) then
1243		! scatter/gather pot_row into the members of my column
1244	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1245	<
1244	>	do i = 1,LR_POT_TYPES
1245	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1246	>	end do
1247		! scatter/gather pot_local into all other procs
1248		! add resultant to get total pot
1249		do i = 1, nlocal
1250	<	pot_local = pot_local + pot_Temp(i)
1250	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1251	>	+ pot_Temp(1:LR_POT_TYPES,i)
1252		enddo
1253
1254		pot_Temp = 0.0_DP
1255	<
1256	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1255	>	do i = 1,LR_POT_TYPES
1256	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1257	>	end do
1258		do i = 1, nlocal
1259	<	pot_local = pot_local + pot_Temp(i)
1259	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1260	>	+ pot_Temp(1:LR_POT_TYPES,i)
1261		enddo
1262
1263		endif
1264		#endif
1265
1266	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1266	>	if (SIM_requires_postpair_calc) then
1267	>	do i = 1, nlocal
1268	>
1269	>	! we loop only over the local atoms, so we don't need row and column
1270	>	! lookups for the types
1271	>
1272	>	me_i = atid(i)
1273	>
1274	>	! is the atom electrostatic?  See if it would have an
1275	>	! electrostatic interaction with itself
1276	>	iHash = InteractionHash(me_i,me_i)
1277
1278	<	if (FF_uses_RF .and. SIM_uses_RF) then
900	<
1278	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1279		#ifdef IS_MPI
1280	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1281	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1282	<	do i = 1,nlocal
1283	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1284	<	end do
1280	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1281	>	t, do_pot)
1282	>	#else
1283	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1284	>	t, do_pot)
1285		#endif
1286	<
1287	<	do i = 1, nLocal
1288	<
1289	<	rfpot = 0.0_DP
1286	>	endif
1287	>
1288	>
1289	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1290	>
1291	>	! loop over the excludes to accumulate RF stuff we've
1292	>	! left out of the normal pair loop
1293	>
1294	>	do i1 = 1, nSkipsForAtom(i)
1295	>	j = skipsForAtom(i, i1)
1296	>
1297	>	! prevent overcounting of the skips
1298	>	if (i.lt.j) then
1299	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1300	>	rVal = sqrt(ratmsq)
1301	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1302		#ifdef IS_MPI
1303	<	me_i = atid_row(i)
1303	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1304	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1305		#else
1306	<	me_i = atid(i)
1306	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1307	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1308		#endif
1309	<	iHash = InteractionHash(me_i,me_j)
1310	<
1311	<	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1309	>	endif
1310	>	enddo
1311	>	endif
1312
1313	<	mu_i = getDipoleMoment(me_i)
922	<
923	<	!! The reaction field needs to include a self contribution
924	<	!! to the field:
925	<	call accumulate_self_rf(i, mu_i, eFrame)
926	<	!! Get the reaction field contribution to the
927	<	!! potential and torques:
928	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1313	>	if (do_box_dipole) then
1314		#ifdef IS_MPI
1315	<	pot_local = pot_local + rfpot
1315	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1316	>	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1317	>	pChgCount_local, nChgCount_local)
1318		#else
1319	<	pot = pot + rfpot
1320	<
1319	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1320	>	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1321		#endif
1322	<	endif
1323	<	enddo
937	<	endif
1322	>	endif
1323	>	enddo
1324		endif
1325
940	–
1326		#ifdef IS_MPI
942	–
1327		if (do_pot) then
1328	<	pot = pot + pot_local
1329	<	!! we assume the c code will do the allreduce to get the total potential
1330	<	!! we could do it right here if we needed to...
1328	>	#ifdef SINGLE_PRECISION
1329	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1330	>	mpi_comm_world,mpi_err)
1331	>	#else
1332	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1333	>	mpi_sum, mpi_comm_world,mpi_err)
1334	>	#endif
1335		endif
1336	+
1337	+	if (do_box_dipole) then
1338
1339	<	if (do_stress) then
1340	<	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1341	<	mpi_comm_world,mpi_err)
1342	<	call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1343	<	mpi_comm_world,mpi_err)
1344	<	endif
1345	<
1339	>	#ifdef SINGLE_PRECISION
1340	>	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1341	>	mpi_comm_world, mpi_err)
1342	>	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1343	>	mpi_comm_world, mpi_err)
1344	>	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1345	>	mpi_comm_world, mpi_err)
1346	>	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1347	>	mpi_comm_world, mpi_err)
1348	>	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1349	>	mpi_comm_world, mpi_err)
1350	>	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1351	>	mpi_comm_world, mpi_err)
1352	>	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1353	>	mpi_comm_world, mpi_err)
1354		#else
1355	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1356	+	mpi_comm_world, mpi_err)
1357	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1358	+	mpi_comm_world, mpi_err)
1359	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1360	+	mpi_sum, mpi_comm_world, mpi_err)
1361	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1362	+	mpi_sum, mpi_comm_world, mpi_err)
1363	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1364	+	mpi_sum, mpi_comm_world, mpi_err)
1365	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1366	+	mpi_sum, mpi_comm_world, mpi_err)
1367	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1368	+	mpi_sum, mpi_comm_world, mpi_err)
1369	+	#endif
1370
958	–	if (do_stress) then
959	–	tau = tau_Temp
960	–	virial = virial_Temp
1371		endif
1372	<
1372	>
1373		#endif
1374
1375	+	if (do_box_dipole) then
1376	+	! first load the accumulated dipole moment (if dipoles were present)
1377	+	boxDipole(1) = dipVec(1)
1378	+	boxDipole(2) = dipVec(2)
1379	+	boxDipole(3) = dipVec(3)
1380	+
1381	+	! now include the dipole moment due to charges
1382	+	! use the lesser of the positive and negative charge totals
1383	+	if (nChg .le. pChg) then
1384	+	chg_value = nChg
1385	+	else
1386	+	chg_value = pChg
1387	+	endif
1388	+
1389	+	! find the average positions
1390	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1391	+	pChgPos = pChgPos / pChgCount
1392	+	nChgPos = nChgPos / nChgCount
1393	+	endif
1394	+
1395	+	! dipole is from the negative to the positive (physics notation)
1396	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1397	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1398	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1399	+
1400	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1401	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1402	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1403	+
1404	+	endif
1405	+
1406		end subroutine do_force_loop
1407
1408		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1409	<	eFrame, A, f, t, pot, vpair, fpair)
1409	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1410
1411	<	real( kind = dp ) :: pot, vpair, sw
1411	>	real( kind = dp ) :: vpair, sw
1412	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1413		real( kind = dp ), dimension(3) :: fpair
1414		real( kind = dp ), dimension(nLocal)   :: mfact
1415		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 978 | Line 1420 | contains
1420		logical, intent(inout) :: do_pot
1421		integer, intent(in) :: i, j
1422		real ( kind = dp ), intent(inout) :: rijsq
1423	<	real ( kind = dp )                :: r
1423	>	real ( kind = dp ), intent(inout) :: r_grp
1424		real ( kind = dp ), intent(inout) :: d(3)
1425	<	real ( kind = dp ) :: ebalance
1425	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1426	>	real ( kind = dp ), intent(inout) :: rCut
1427	>	real ( kind = dp ) :: r
1428	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1429		integer :: me_i, me_j
1430	+	integer :: k
1431
1432		integer :: iHash
1433
1434		r = sqrt(rijsq)
1435	<	vpair = 0.0d0
1436	<	fpair(1:3) = 0.0d0
1435	>
1436	>	vpair = 0.0_dp
1437	>	fpair(1:3) = 0.0_dp
1438
1439		#ifdef IS_MPI
1440		me_i = atid_row(i)
#	Line 998 | Line 1445 | contains
1445		#endif
1446
1447		iHash = InteractionHash(me_i, me_j)
1448	<
1448	>
1449		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1450	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1450	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1451	>	pot(VDW_POT), f, do_pot)
1452		endif
1453	<
1453	>
1454		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1455	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1456	<	pot, eFrame, f, t, do_pot)
1009	<
1010	<	if (FF_uses_RF .and. SIM_uses_RF) then
1011	<
1012	<	! CHECK ME (RF needs to know about all electrostatic types)
1013	<	call accumulate_rf(i, j, r, eFrame, sw)
1014	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1015	<	endif
1016	<
1455	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1456	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1457		endif
1458	<
1458	>
1459		if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1460		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1461	<	pot, A, f, t, do_pot)
1461	>	pot(HB_POT), A, f, t, do_pot)
1462		endif
1463	<
1463	>
1464		if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1465		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1466	<	pot, A, f, t, do_pot)
1466	>	pot(HB_POT), A, f, t, do_pot)
1467		endif
1468	<
1468	>
1469		if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1470		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1471	<	pot, A, f, t, do_pot)
1471	>	pot(VDW_POT), A, f, t, do_pot)
1472		endif
1473
1474		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1475	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1476	<	!           pot, A, f, t, do_pot)
1475	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1476	>	pot(VDW_POT), A, f, t, do_pot)
1477		endif
1478	<
1478	>
1479		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1480	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1481	<	do_pot)
1480	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1481	>	pot(METALLIC_POT), f, do_pot)
1482		endif
1483	<
1483	>
1484		if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1485		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1486	<	pot, A, f, t, do_pot)
1486	>	pot(VDW_POT), A, f, t, do_pot)
1487		endif
1488	<
1488	>
1489		if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1490		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1491	<	pot, A, f, t, do_pot)
1491	>	pot(VDW_POT), A, f, t, do_pot)
1492		endif
1493	<
1493	>
1494	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1495	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1496	>	pot(METALLIC_POT), f, do_pot)
1497	>	endif
1498	>
1499		end subroutine do_pair
1500
1501	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1501	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1502		do_pot, do_stress, eFrame, A, f, t, pot)
1503
1504	<	real( kind = dp ) :: pot, sw
1504	>	real( kind = dp ) :: sw
1505	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1506		real( kind = dp ), dimension(9,nLocal) :: eFrame
1507		real (kind=dp), dimension(9,nLocal) :: A
1508		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1064 | Line 1510 | contains
1510
1511		logical, intent(inout) :: do_pot, do_stress
1512		integer, intent(in) :: i, j
1513	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1513	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1514		real ( kind = dp )                :: r, rc
1515		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1516
1517		integer :: me_i, me_j, iHash
1518
1519	+	r = sqrt(rijsq)
1520	+
1521		#ifdef IS_MPI
1522		me_i = atid_row(i)
1523		me_j = atid_col(j)
#	Line 1081 | Line 1529 | contains
1529		iHash = InteractionHash(me_i, me_j)
1530
1531		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1532	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1532	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1533		endif
1534	+
1535	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1536	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1537	+	endif
1538
1539		end subroutine do_prepair
1540
1541
1542		subroutine do_preforce(nlocal,pot)
1543		integer :: nlocal
1544	<	real( kind = dp ) :: pot
1544	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1545
1546		if (FF_uses_EAM .and. SIM_uses_EAM) then
1547	<	call calc_EAM_preforce_Frho(nlocal,pot)
1547	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1548		endif
1549	<
1550	<
1549	>	if (FF_uses_SC .and. SIM_uses_SC) then
1550	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1551	>	endif
1552		end subroutine do_preforce
1553
1554
#	Line 1107 | Line 1560 | contains
1560		real( kind = dp ) :: d(3), scaled(3)
1561		integer i
1562
1563	<	d(1:3) = q_j(1:3) - q_i(1:3)
1563	>	d(1) = q_j(1) - q_i(1)
1564	>	d(2) = q_j(2) - q_i(2)
1565	>	d(3) = q_j(3) - q_i(3)
1566
1567		! Wrap back into periodic box if necessary
1568		if ( SIM_uses_PBC ) then
1569
1570		if( .not.boxIsOrthorhombic ) then
1571		! calc the scaled coordinates.
1572	+	! scaled = matmul(HmatInv, d)
1573
1574	<	scaled = matmul(HmatInv, d)
1575	<
1574	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1575	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1576	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1577	>
1578		! wrap the scaled coordinates
1579
1580	<	scaled = scaled  - anint(scaled)
1580	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1581	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1582	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1583
1124	–
1584		! calc the wrapped real coordinates from the wrapped scaled
1585		! coordinates
1586	+	! d = matmul(Hmat,scaled)
1587	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1588	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1589	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1590
1128	–	d = matmul(Hmat,scaled)
1129	–
1591		else
1592		! calc the scaled coordinates.
1593
1594	<	do i = 1, 3
1595	<	scaled(i) = d(i) * HmatInv(i,i)
1596	<
1597	<	! wrap the scaled coordinates
1594	>	scaled(1) = d(1) * HmatInv(1,1)
1595	>	scaled(2) = d(2) * HmatInv(2,2)
1596	>	scaled(3) = d(3) * HmatInv(3,3)
1597	>
1598	>	! wrap the scaled coordinates
1599	>
1600	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1601	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1602	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1603
1604	<	scaled(i) = scaled(i) - anint(scaled(i))
1604	>	! calc the wrapped real coordinates from the wrapped scaled
1605	>	! coordinates
1606
1607	<	! calc the wrapped real coordinates from the wrapped scaled
1608	<	! coordinates
1607	>	d(1) = scaled(1)*Hmat(1,1)
1608	>	d(2) = scaled(2)*Hmat(2,2)
1609	>	d(3) = scaled(3)*Hmat(3,3)
1610
1143	–	d(i) = scaled(i)*Hmat(i,i)
1144	–	enddo
1611		endif
1612
1613		endif
1614
1615	<	r_sq = dot_product(d,d)
1615	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1616
1617		end subroutine get_interatomic_vector
1618
#	Line 1178 | Line 1644 | contains
1644		pot_Col = 0.0_dp
1645		pot_Temp = 0.0_dp
1646
1181	–	rf_Row = 0.0_dp
1182	–	rf_Col = 0.0_dp
1183	–	rf_Temp = 0.0_dp
1184	–
1647		#endif
1648
1649		if (FF_uses_EAM .and. SIM_uses_EAM) then
1650		call clean_EAM()
1651		endif
1652
1191	–	rf = 0.0_dp
1192	–	tau_Temp = 0.0_dp
1193	–	virial_Temp = 0.0_dp
1653		end subroutine zero_work_arrays
1654
1655		function skipThisPair(atom1, atom2) result(skip_it)
#	Line 1282 | Line 1741 | contains
1741
1742		function FF_RequiresPrepairCalc() result(doesit)
1743		logical :: doesit
1744	<	doesit = FF_uses_EAM
1744	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1745	>	.or. FF_uses_MEAM
1746		end function FF_RequiresPrepairCalc
1747
1288	–	function FF_RequiresPostpairCalc() result(doesit)
1289	–	logical :: doesit
1290	–	doesit = FF_uses_RF
1291	–	end function FF_RequiresPostpairCalc
1292	–
1748		#ifdef PROFILE
1749		function getforcetime() result(totalforcetime)
1750		real(kind=dp) :: totalforcetime
#	Line 1299 | Line 1754 | contains
1754
1755		!! This cleans componets of force arrays belonging only to fortran
1756
1757	<	subroutine add_stress_tensor(dpair, fpair)
1757	>	subroutine add_stress_tensor(dpair, fpair, tau)
1758
1759		real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1760	+	real( kind = dp ), dimension(9), intent(inout) :: tau
1761
1762		! because the d vector is the rj - ri vector, and
1763		! because fx, fy, fz are the force on atom i, we need a
1764		! negative sign here:
1765
1766	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1767	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1768	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1769	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1770	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1771	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1772	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1773	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1774	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1766	>	tau(1) = tau(1) - dpair(1) * fpair(1)
1767	>	tau(2) = tau(2) - dpair(1) * fpair(2)
1768	>	tau(3) = tau(3) - dpair(1) * fpair(3)
1769	>	tau(4) = tau(4) - dpair(2) * fpair(1)
1770	>	tau(5) = tau(5) - dpair(2) * fpair(2)
1771	>	tau(6) = tau(6) - dpair(2) * fpair(3)
1772	>	tau(7) = tau(7) - dpair(3) * fpair(1)
1773	>	tau(8) = tau(8) - dpair(3) * fpair(2)
1774	>	tau(9) = tau(9) - dpair(3) * fpair(3)
1775
1320	–	virial_Temp = virial_Temp + &
1321	–	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1322	–
1776		end subroutine add_stress_tensor
1777
1778		end module doForces

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