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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 3127 by gezelter, Mon Apr 9 18:24:00 2007 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 1.86 2007-04-09 18:24:00 gezelter Exp $, $Date: 2007-04-09 18:24:00 $, $Name: not supported by cvs2svn $, $Revision: 1.86 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 72 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	<	#include "UseTheForce/fSwitchingFunction.h"
75	>	#include "UseTheForce/fCutoffPolicy.h"
76		#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
#	Line 83 | 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 :: defaultDoShift
117	+
118		public :: init_FF
119	+	public :: setCutoffs
120	+	public :: cWasLame
121	+	public :: setElectrostaticMethod
122	+	public :: setBoxDipole
123	+	public :: getBoxDipole
124	+	public :: setCutoffPolicy
125	+	public :: setSkinThickness
126		public :: do_force_loop
102	–	public :: createInteractionHash
103	–	public :: createGtypeCutoffMap
127
128		#ifdef PROFILE
129		public :: getforcetime
#	Line 113 | Line 136 | module doForces
136		! Bit hash to determine pair-pair interactions.
137		integer, dimension(:,:), allocatable :: InteractionHash
138		real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
139	<	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
140	<	integer, dimension(:), allocatable :: groupToGtype
141	<	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
139	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
140	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
141	>
142	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
143	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
144	>
145	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
146	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
147		type ::gtypeCutoffs
148		real(kind=dp) :: rcut
149		real(kind=dp) :: rcutsq
150		real(kind=dp) :: rlistsq
151		end type gtypeCutoffs
152		type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
153	<
153	>
154	>	real(kind=dp), dimension(3) :: boxDipole
155	>
156		contains
157
158	<	subroutine createInteractionHash(status)
158	>	subroutine createInteractionHash()
159		integer :: nAtypes
130	–	integer, intent(out) :: status
160		integer :: i
161		integer :: j
162		integer :: iHash
#	Line 139 | Line 168 | contains
168		logical :: i_is_GB
169		logical :: i_is_EAM
170		logical :: i_is_Shape
171	+	logical :: i_is_SC
172	+	logical :: i_is_MEAM
173		logical :: j_is_LJ
174		logical :: j_is_Elect
175		logical :: j_is_Sticky
#	Line 146 | Line 177 | contains
177		logical :: j_is_GB
178		logical :: j_is_EAM
179		logical :: j_is_Shape
180	<
181	<	status = 0
180	>	logical :: j_is_SC
181	>	logical :: j_is_MEAM
182	>	real(kind=dp) :: myRcut
183
184		if (.not. associated(atypes)) then
185	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
154	<	status = -1
185	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
186		return
187		endif
188
189		nAtypes = getSize(atypes)
190
191		if (nAtypes == 0) then
192	<	status = -1
192	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
193		return
194		end if
195
196		if (.not. allocated(InteractionHash)) then
197		allocate(InteractionHash(nAtypes,nAtypes))
198	+	else
199	+	deallocate(InteractionHash)
200	+	allocate(InteractionHash(nAtypes,nAtypes))
201		endif
202
203		if (.not. allocated(atypeMaxCutoff)) then
204		allocate(atypeMaxCutoff(nAtypes))
205	+	else
206	+	deallocate(atypeMaxCutoff)
207	+	allocate(atypeMaxCutoff(nAtypes))
208		endif
209
210		do i = 1, nAtypes
#	Line 178 | Line 215 | contains
215		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
216		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
217		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
218	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
219	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
220
182	–	if (i_is_LJ) then
183	–	thisCut = getDefaultLJCutoff(i)
184	–	if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
185	–	endif
186	–
187	–
188	–
221		do j = i, nAtypes
222
223		iHash = 0
#	Line 198 | Line 230 | contains
230		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
231		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
232		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
233	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
234	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
235
236		if (i_is_LJ .and. j_is_LJ) then
237		iHash = ior(iHash, LJ_PAIR)
#	Line 219 | Line 253 | contains
253		iHash = ior(iHash, EAM_PAIR)
254		endif
255
256	+	if (i_is_SC .and. j_is_SC) then
257	+	iHash = ior(iHash, SC_PAIR)
258	+	endif
259	+
260		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
261		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
262		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 238 | Line 276 | contains
276		haveInteractionHash = .true.
277		end subroutine createInteractionHash
278
279	<	subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat)
279	>	subroutine createGtypeCutoffMap()
280
281	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
282	<	integer, intent(out) :: stat
281	>	logical :: i_is_LJ
282	>	logical :: i_is_Elect
283	>	logical :: i_is_Sticky
284	>	logical :: i_is_StickyP
285	>	logical :: i_is_GB
286	>	logical :: i_is_EAM
287	>	logical :: i_is_Shape
288	>	logical :: i_is_SC
289	>	logical :: GtypeFound
290
291	<	integer :: myStatus, nAtypes
291	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
292	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
293	>	integer :: nGroupsInRow
294	>	integer :: nGroupsInCol
295	>	integer :: nGroupTypesRow,nGroupTypesCol
296	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
297	>	real(kind=dp) :: biggestAtypeCutoff
298
248	–	stat = 0
299		if (.not. haveInteractionHash) then
300	<	call createInteractionHash(myStatus)
251	<	if (myStatus .ne. 0) then
252	<	write(default_error, *) 'createInteractionHash failed in doForces!'
253	<	stat = -1
254	<	return
255	<	endif
300	>	call createInteractionHash()
301		endif
302	<
302	>	#ifdef IS_MPI
303	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
304	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
305	>	#endif
306		nAtypes = getSize(atypes)
307	<
307	>	! Set all of the initial cutoffs to zero.
308	>	atypeMaxCutoff = 0.0_dp
309		do i = 1, nAtypes
310	<
311	<	atypeMaxCutoff(i) =
310	>	if (SimHasAtype(i)) then
311	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
312	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
313	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
314	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
315	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
316	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
317	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
318	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
319	>
320	>	if (haveDefaultCutoffs) then
321	>	atypeMaxCutoff(i) = defaultRcut
322	>	else
323	>	if (i_is_LJ) then
324	>	thisRcut = getSigma(i) * 2.5_dp
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_Elect) then
328	>	thisRcut = defaultRcut
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_Sticky) then
332	>	thisRcut = getStickyCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_StickyP) then
336	>	thisRcut = getStickyPowerCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339	>	if (i_is_GB) then
340	>	thisRcut = getGayBerneCut(i)
341	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
342	>	endif
343	>	if (i_is_EAM) then
344	>	thisRcut = getEAMCut(i)
345	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346	>	endif
347	>	if (i_is_Shape) then
348	>	thisRcut = getShapeCut(i)
349	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	>	endif
351	>	if (i_is_SC) then
352	>	thisRcut = getSCCut(i)
353	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
354	>	endif
355	>	endif
356	>
357	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
358	>	biggestAtypeCutoff = atypeMaxCutoff(i)
359	>	endif
360
361	+	endif
362	+	enddo
363
364	+	istart = 1
365	+	jstart = 1
366	+	#ifdef IS_MPI
367	+	iend = nGroupsInRow
368	+	jend = nGroupsInCol
369	+	#else
370	+	iend = nGroups
371	+	jend = nGroups
372	+	#endif
373	+
374	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
375	+	if(.not.allocated(groupToGtypeRow)) then
376	+	!  allocate(groupToGtype(iend))
377	+	allocate(groupToGtypeRow(iend))
378	+	else
379	+	deallocate(groupToGtypeRow)
380	+	allocate(groupToGtypeRow(iend))
381	+	endif
382	+	if(.not.allocated(groupMaxCutoffRow)) then
383	+	allocate(groupMaxCutoffRow(iend))
384	+	else
385	+	deallocate(groupMaxCutoffRow)
386	+	allocate(groupMaxCutoffRow(iend))
387	+	end if
388
389	+	if(.not.allocated(gtypeMaxCutoffRow)) then
390	+	allocate(gtypeMaxCutoffRow(iend))
391	+	else
392	+	deallocate(gtypeMaxCutoffRow)
393	+	allocate(gtypeMaxCutoffRow(iend))
394	+	endif
395
396
397	<	haveGtypeCutoffMap = .true.
398	<	end subroutine createGtypeCutoffMap
397	>	#ifdef IS_MPI
398	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
399	>	if(.not.associated(groupToGtypeCol)) then
400	>	allocate(groupToGtypeCol(jend))
401	>	else
402	>	deallocate(groupToGtypeCol)
403	>	allocate(groupToGtypeCol(jend))
404	>	end if
405
406	<	subroutine setSimVariables()
407	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
408	<	SIM_uses_EAM = SimUsesEAM()
409	<	SIM_uses_RF = SimUsesRF()
410	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
411	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
412	<	SIM_uses_PBC = SimUsesPBC()
406	>	if(.not.associated(groupMaxCutoffCol)) then
407	>	allocate(groupMaxCutoffCol(jend))
408	>	else
409	>	deallocate(groupMaxCutoffCol)
410	>	allocate(groupMaxCutoffCol(jend))
411	>	end if
412	>	if(.not.associated(gtypeMaxCutoffCol)) then
413	>	allocate(gtypeMaxCutoffCol(jend))
414	>	else
415	>	deallocate(gtypeMaxCutoffCol)
416	>	allocate(gtypeMaxCutoffCol(jend))
417	>	end if
418
419	<	haveSIMvariables = .true.
419	>	groupMaxCutoffCol = 0.0_dp
420	>	gtypeMaxCutoffCol = 0.0_dp
421
422	<	return
423	<	end subroutine setSimVariables
422	>	#endif
423	>	groupMaxCutoffRow = 0.0_dp
424	>	gtypeMaxCutoffRow = 0.0_dp
425	>
426	>
427	>	!! first we do a single loop over the cutoff groups to find the
428	>	!! largest cutoff for any atypes present in this group.  We also
429	>	!! create gtypes at this point.
430	>
431	>	tol = 1.0e-6_dp
432	>	nGroupTypesRow = 0
433	>	nGroupTypesCol = 0
434	>	do i = istart, iend
435	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
436	>	groupMaxCutoffRow(i) = 0.0_dp
437	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
438	>	atom1 = groupListRow(ia)
439	>	#ifdef IS_MPI
440	>	me_i = atid_row(atom1)
441	>	#else
442	>	me_i = atid(atom1)
443	>	#endif
444	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
445	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
446	>	endif
447	>	enddo
448	>	if (nGroupTypesRow.eq.0) then
449	>	nGroupTypesRow = nGroupTypesRow + 1
450	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
451	>	groupToGtypeRow(i) = nGroupTypesRow
452	>	else
453	>	GtypeFound = .false.
454	>	do g = 1, nGroupTypesRow
455	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
456	>	groupToGtypeRow(i) = g
457	>	GtypeFound = .true.
458	>	endif
459	>	enddo
460	>	if (.not.GtypeFound) then
461	>	nGroupTypesRow = nGroupTypesRow + 1
462	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
463	>	groupToGtypeRow(i) = nGroupTypesRow
464	>	endif
465	>	endif
466	>	enddo
467	>
468	>	#ifdef IS_MPI
469	>	do j = jstart, jend
470	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
471	>	groupMaxCutoffCol(j) = 0.0_dp
472	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
473	>	atom1 = groupListCol(ja)
474	>
475	>	me_j = atid_col(atom1)
476	>
477	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
478	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
479	>	endif
480	>	enddo
481	>
482	>	if (nGroupTypesCol.eq.0) then
483	>	nGroupTypesCol = nGroupTypesCol + 1
484	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
485	>	groupToGtypeCol(j) = nGroupTypesCol
486	>	else
487	>	GtypeFound = .false.
488	>	do g = 1, nGroupTypesCol
489	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
490	>	groupToGtypeCol(j) = g
491	>	GtypeFound = .true.
492	>	endif
493	>	enddo
494	>	if (.not.GtypeFound) then
495	>	nGroupTypesCol = nGroupTypesCol + 1
496	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
497	>	groupToGtypeCol(j) = nGroupTypesCol
498	>	endif
499	>	endif
500	>	enddo
501	>
502	>	#else
503	>	! Set pointers to information we just found
504	>	nGroupTypesCol = nGroupTypesRow
505	>	groupToGtypeCol => groupToGtypeRow
506	>	gtypeMaxCutoffCol => gtypeMaxCutoffRow
507	>	groupMaxCutoffCol => groupMaxCutoffRow
508	>	#endif
509	>
510	>	!! allocate the gtypeCutoffMap here.
511	>	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
512	>	!! then we do a double loop over all the group TYPES to find the cutoff
513	>	!! map between groups of two types
514	>	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
515
516	+	do i = 1, nGroupTypesRow
517	+	do j = 1, nGroupTypesCol
518	+
519	+	select case(cutoffPolicy)
520	+	case(TRADITIONAL_CUTOFF_POLICY)
521	+	thisRcut = tradRcut
522	+	case(MIX_CUTOFF_POLICY)
523	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
524	+	case(MAX_CUTOFF_POLICY)
525	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
526	+	case default
527	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
528	+	return
529	+	end select
530	+	gtypeCutoffMap(i,j)%rcut = thisRcut
531	+
532	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
533	+
534	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
535	+
536	+	if (.not.haveSkinThickness) then
537	+	skinThickness = 1.0_dp
538	+	endif
539	+
540	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
541	+
542	+	! sanity check
543	+
544	+	if (haveDefaultCutoffs) then
545	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
546	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
547	+	endif
548	+	endif
549	+	enddo
550	+	enddo
551	+
552	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
553	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
554	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
555	+	#ifdef IS_MPI
556	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
557	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
558	+	#endif
559	+	groupMaxCutoffCol => null()
560	+	gtypeMaxCutoffCol => null()
561	+
562	+	haveGtypeCutoffMap = .true.
563	+	end subroutine createGtypeCutoffMap
564	+
565	+	subroutine setCutoffs(defRcut, defRsw)
566	+
567	+	real(kind=dp),intent(in) :: defRcut, defRsw
568	+	character(len = statusMsgSize) :: errMsg
569	+	integer :: localError
570	+
571	+	defaultRcut = defRcut
572	+	defaultRsw = defRsw
573	+
574	+	defaultDoShift = .false.
575	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
576	+
577	+	write(errMsg, *) &
578	+	'cutoffRadius and switchingRadius are set to the same', newline &
579	+	// tab, 'value.  OOPSE will use shifted force van der Waals', newline &
580	+	// tab, 'potentials instead of switching functions.'
581	+
582	+	call handleInfo("setCutoffs", errMsg)
583	+
584	+	defaultDoShift = .true.
585	+
586	+	endif
587	+
588	+	localError = 0
589	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
590	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
591	+	call setCutoffEAM( defaultRcut )
592	+	call setCutoffSC( defaultRcut )
593	+	call set_switch(defaultRsw, defaultRcut)
594	+	call setHmatDangerousRcutValue(defaultRcut)
595	+
596	+	haveDefaultCutoffs = .true.
597	+	haveGtypeCutoffMap = .false.
598	+
599	+	end subroutine setCutoffs
600	+
601	+	subroutine cWasLame()
602	+
603	+	VisitCutoffsAfterComputing = .true.
604	+	return
605	+
606	+	end subroutine cWasLame
607	+
608	+	subroutine setCutoffPolicy(cutPolicy)
609	+
610	+	integer, intent(in) :: cutPolicy
611	+
612	+	cutoffPolicy = cutPolicy
613	+	haveCutoffPolicy = .true.
614	+	haveGtypeCutoffMap = .false.
615	+
616	+	end subroutine setCutoffPolicy
617	+
618	+	subroutine setBoxDipole()
619	+
620	+	do_box_dipole = .true.
621	+
622	+	end subroutine setBoxDipole
623	+
624	+	subroutine getBoxDipole( box_dipole )
625	+
626	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
627	+
628	+	box_dipole = boxDipole
629	+
630	+	end subroutine getBoxDipole
631	+
632	+	subroutine setElectrostaticMethod( thisESM )
633	+
634	+	integer, intent(in) :: thisESM
635	+
636	+	electrostaticSummationMethod = thisESM
637	+	haveElectrostaticSummationMethod = .true.
638	+
639	+	end subroutine setElectrostaticMethod
640	+
641	+	subroutine setSkinThickness( thisSkin )
642	+
643	+	real(kind=dp), intent(in) :: thisSkin
644	+
645	+	skinThickness = thisSkin
646	+	haveSkinThickness = .true.
647	+	haveGtypeCutoffMap = .false.
648	+
649	+	end subroutine setSkinThickness
650	+
651	+	subroutine setSimVariables()
652	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
653	+	SIM_uses_EAM = SimUsesEAM()
654	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
655	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
656	+	SIM_uses_PBC = SimUsesPBC()
657	+	SIM_uses_SC = SimUsesSC()
658	+	SIM_uses_AtomicVirial = SimUsesAtomicVirial()
659	+
660	+	haveSIMvariables = .true.
661	+
662	+	return
663	+	end subroutine setSimVariables
664	+
665		subroutine doReadyCheck(error)
666		integer, intent(out) :: error
286	–
667		integer :: myStatus
668
669		error = 0
670
671		if (.not. haveInteractionHash) then
672	<	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
672	>	call createInteractionHash()
673		endif
674
675		if (.not. haveGtypeCutoffMap) then
676	<	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
676	>	call createGtypeCutoffMap()
677		endif
678
679	+	if (VisitCutoffsAfterComputing) then
680	+	call set_switch(largestRcut, largestRcut)
681	+	call setHmatDangerousRcutValue(largestRcut)
682	+	call setCutoffEAM(largestRcut)
683	+	call setCutoffSC(largestRcut)
684	+	VisitCutoffsAfterComputing = .false.
685	+	endif
686	+
687		if (.not. haveSIMvariables) then
688		call setSimVariables()
689		endif
690
315	–	if (.not. haveRlist) then
316	–	write(default_error, *) 'rList has not been set in doForces!'
317	–	error = -1
318	–	return
319	–	endif
320	–
691		if (.not. haveNeighborList) then
692		write(default_error, *) 'neighbor list has not been initialized in doForces!'
693		error = -1
694		return
695		end if
696	<
696	>
697		if (.not. haveSaneForceField) then
698		write(default_error, *) 'Force Field is not sane in doForces!'
699		error = -1
700		return
701		end if
702	<
702	>
703		#ifdef IS_MPI
704		if (.not. isMPISimSet()) then
705		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 341 | Line 711 | contains
711		end subroutine doReadyCheck
712
713
714	<	subroutine init_FF(use_RF_c, thisStat)
714	>	subroutine init_FF(thisStat)
715
346	–	logical, intent(in) :: use_RF_c
347	–
716		integer, intent(out) :: thisStat
717		integer :: my_status, nMatches
718		integer, pointer :: MatchList(:) => null()
351	–	real(kind=dp) :: rcut, rrf, rt, dielect
719
720		!! assume things are copacetic, unless they aren't
721		thisStat = 0
722
356	–	!! Fortran's version of a cast:
357	–	FF_uses_RF = use_RF_c
358	–
723		!! init_FF is called *after* all of the atom types have been
724		!! defined in atype_module using the new_atype subroutine.
725		!!
#	Line 366 | Line 730 | contains
730		FF_uses_Dipoles = .false.
731		FF_uses_GayBerne = .false.
732		FF_uses_EAM = .false.
733	+	FF_uses_SC = .false.
734
735		call getMatchingElementList(atypes, "is_Directional", .true., &
736		nMatches, MatchList)
#	Line 382 | Line 747 | contains
747		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
748		if (nMatches .gt. 0) FF_uses_EAM = .true.
749
750	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
751	+	if (nMatches .gt. 0) FF_uses_SC = .true.
752
753	+
754		haveSaneForceField = .true.
755
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	–
756		if (FF_uses_EAM) then
757		call init_EAM_FF(my_status)
758		if (my_status /= 0) then
#	Line 411 | Line 763 | contains
763		end if
764		endif
765
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	–
766		if (.not. haveNeighborList) then
767		!! Create neighbor lists
768		call expandNeighborList(nLocal, my_status)
#	Line 453 | Line 796 | contains
796
797		!! Stress Tensor
798		real( kind = dp), dimension(9) :: tau
799	<	real ( kind = dp ) :: pot
799	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
800		logical ( kind = 2) :: do_pot_c, do_stress_c
801		logical :: do_pot
802		logical :: do_stress
803		logical :: in_switching_region
804		#ifdef IS_MPI
805	<	real( kind = DP ) :: pot_local
805	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
806		integer :: nAtomsInRow
807		integer :: nAtomsInCol
808		integer :: nprocs
#	Line 472 | Line 815 | contains
815		integer :: istart, iend
816		integer :: ia, jb, atom1, atom2
817		integer :: nlist
818	<	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
818	>	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij
819		real( kind = DP ) :: sw, dswdr, swderiv, mf
820	<	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
821	<	real(kind=dp) :: rfpot, mu_i, virial
820	>	real( kind = DP ) :: rVal
821	>	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag
822	>	real(kind=dp) :: rfpot, mu_i
823	>	real(kind=dp):: rCut
824		integer :: me_i, me_j, n_in_i, n_in_j
825		logical :: is_dp_i
826		integer :: neighborListSize
#	Line 484 | Line 829 | contains
829		integer :: propPack_i, propPack_j
830		integer :: loopStart, loopEnd, loop
831		integer :: iHash
832	<	real(kind=dp) :: listSkin = 1.0
832	>	integer :: i1
833
834	+	!! the variables for the box dipole moment
835	+	#ifdef IS_MPI
836	+	integer :: pChgCount_local
837	+	integer :: nChgCount_local
838	+	real(kind=dp) :: pChg_local
839	+	real(kind=dp) :: nChg_local
840	+	real(kind=dp), dimension(3) :: pChgPos_local
841	+	real(kind=dp), dimension(3) :: nChgPos_local
842	+	real(kind=dp), dimension(3) :: dipVec_local
843	+	#endif
844	+	integer :: pChgCount
845	+	integer :: nChgCount
846	+	real(kind=dp) :: pChg
847	+	real(kind=dp) :: nChg
848	+	real(kind=dp) :: chg_value
849	+	real(kind=dp), dimension(3) :: pChgPos
850	+	real(kind=dp), dimension(3) :: nChgPos
851	+	real(kind=dp), dimension(3) :: dipVec
852	+	real(kind=dp), dimension(3) :: chgVec
853	+
854	+	!! initialize box dipole variables
855	+	if (do_box_dipole) then
856	+	#ifdef IS_MPI
857	+	pChg_local = 0.0_dp
858	+	nChg_local = 0.0_dp
859	+	pChgCount_local = 0
860	+	nChgCount_local = 0
861	+	do i=1, 3
862	+	pChgPos_local = 0.0_dp
863	+	nChgPos_local = 0.0_dp
864	+	dipVec_local = 0.0_dp
865	+	enddo
866	+	#endif
867	+	pChg = 0.0_dp
868	+	nChg = 0.0_dp
869	+	pChgCount = 0
870	+	nChgCount = 0
871	+	chg_value = 0.0_dp
872	+
873	+	do i=1, 3
874	+	pChgPos(i) = 0.0_dp
875	+	nChgPos(i) = 0.0_dp
876	+	dipVec(i) = 0.0_dp
877	+	chgVec(i) = 0.0_dp
878	+	boxDipole(i) = 0.0_dp
879	+	enddo
880	+	endif
881	+
882		!! initialize local variables
883
884		#ifdef IS_MPI
#	Line 548 | Line 941 | contains
941		! (but only on the first time through):
942		if (loop .eq. loopStart) then
943		#ifdef IS_MPI
944	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
944	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
945		update_nlist)
946		#else
947	<	call checkNeighborList(nGroups, q_group, listSkin, &
947	>	call checkNeighborList(nGroups, q_group, skinThickness, &
948		update_nlist)
949		#endif
950		endif
#	Line 575 | Line 968 | contains
968		#endif
969		outer: do i = istart, iend
970
578	–	#ifdef IS_MPI
579	–	me_i = atid_row(i)
580	–	#else
581	–	me_i = atid(i)
582	–	#endif
583	–
971		if (update_nlist) point(i) = nlist + 1
972
973		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 615 | Line 1002 | contains
1002		me_j = atid(j)
1003		call get_interatomic_vector(q_group(:,i), &
1004		q_group(:,j), d_grp, rgrpsq)
1005	<	#endif
1005	>	#endif
1006
1007	<	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
1007	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1008		if (update_nlist) then
1009		nlist = nlist + 1
1010
#	Line 637 | Line 1024 | contains
1024
1025		list(nlist) = j
1026		endif
1027	+
1028	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1029
1030	<	if (loop .eq. PAIR_LOOP) then
1031	<	vij = 0.0d0
1032	<	fij(1:3) = 0.0d0
1033	<	endif
1034	<
1035	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1036	<	in_switching_region)
1037	<
1038	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1039	<
1040	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1041	<
1042	<	atom1 = groupListRow(ia)
1043	<
1044	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1045	<
1046	<	atom2 = groupListCol(jb)
1047	<
1048	<	if (skipThisPair(atom1, atom2)) cycle inner
1049	<
1050	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1051	<	d_atm(1:3) = d_grp(1:3)
1052	<	ratmsq = rgrpsq
1053	<	else
1030	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1031	>	if (loop .eq. PAIR_LOOP) then
1032	>	vij = 0.0_dp
1033	>	fij(1) = 0.0_dp
1034	>	fij(2) = 0.0_dp
1035	>	fij(3) = 0.0_dp
1036	>	endif
1037	>
1038	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1039	>
1040	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1041	>
1042	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1043	>
1044	>	atom1 = groupListRow(ia)
1045	>
1046	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1047	>
1048	>	atom2 = groupListCol(jb)
1049	>
1050	>	if (skipThisPair(atom1, atom2))  cycle inner
1051	>
1052	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1053	>	d_atm(1) = d_grp(1)
1054	>	d_atm(2) = d_grp(2)
1055	>	d_atm(3) = d_grp(3)
1056	>	ratmsq = rgrpsq
1057	>	else
1058		#ifdef IS_MPI
1059	<	call get_interatomic_vector(q_Row(:,atom1), &
1060	<	q_Col(:,atom2), d_atm, ratmsq)
1059	>	call get_interatomic_vector(q_Row(:,atom1), &
1060	>	q_Col(:,atom2), d_atm, ratmsq)
1061		#else
1062	<	call get_interatomic_vector(q(:,atom1), &
1063	<	q(:,atom2), d_atm, ratmsq)
1062	>	call get_interatomic_vector(q(:,atom1), &
1063	>	q(:,atom2), d_atm, ratmsq)
1064		#endif
1065	<	endif
1066	<
1067	<	if (loop .eq. PREPAIR_LOOP) then
1065	>	endif
1066	>
1067	>	if (loop .eq. PREPAIR_LOOP) then
1068		#ifdef IS_MPI
1069	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1070	<	rgrpsq, d_grp, do_pot, do_stress, &
1071	<	eFrame, A, f, t, pot_local)
1069	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1070	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1071	>	eFrame, A, f, t, pot_local)
1072		#else
1073	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1074	<	rgrpsq, d_grp, do_pot, do_stress, &
1075	<	eFrame, A, f, t, pot)
1073	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1074	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1075	>	eFrame, A, f, t, pot)
1076		#endif
1077	<	else
1077	>	else
1078		#ifdef IS_MPI
1079	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1080	<	do_pot, &
1081	<	eFrame, A, f, t, pot_local, vpair, fpair)
1079	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1080	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1081	>	fpair, d_grp, rgrp, rCut)
1082		#else
1083	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1084	<	do_pot,  &
1085	<	eFrame, A, f, t, pot, vpair, fpair)
1083	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1084	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1085	>	d_grp, rgrp, rCut)
1086		#endif
1087	+	vij = vij + vpair
1088	+	fij(1) = fij(1) + fpair(1)
1089	+	fij(2) = fij(2) + fpair(2)
1090	+	fij(3) = fij(3) + fpair(3)
1091	+	if (do_stress) then
1092	+	call add_stress_tensor(d_atm, fpair, tau)
1093	+	endif
1094	+	endif
1095	+	enddo inner
1096	+	enddo
1097
1098	<	vij = vij + vpair
1099	<	fij(1:3) = fij(1:3) + fpair(1:3)
1100	<	endif
1101	<	enddo inner
1102	<	enddo
1103	<
1104	<	if (loop .eq. PAIR_LOOP) then
1105	<	if (in_switching_region) then
1106	<	swderiv = vij*dswdr/rgrp
1107	<	fij(1) = fij(1) + swderiv*d_grp(1)
1108	<	fij(2) = fij(2) + swderiv*d_grp(2)
1109	<	fij(3) = fij(3) + swderiv*d_grp(3)
1110	<
708	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
709	<	atom1=groupListRow(ia)
710	<	mf = mfactRow(atom1)
1098	>	if (loop .eq. PAIR_LOOP) then
1099	>	if (in_switching_region) then
1100	>	swderiv = vij*dswdr/rgrp
1101	>	fij(1) = fij(1) + swderiv*d_grp(1)
1102	>	fij(2) = fij(2) + swderiv*d_grp(2)
1103	>	fij(3) = fij(3) + swderiv*d_grp(3)
1104	>
1105	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1106	>	atom1=groupListRow(ia)
1107	>	mf = mfactRow(atom1)
1108	>	! fg is the force on atom ia due to cutoff group's
1109	>	! presence in switching region
1110	>	fg = swderiv*d_grp*mf
1111		#ifdef IS_MPI
1112	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1113	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1114	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1112	>	f_Row(1,atom1) = f_Row(1,atom1) + fg(1)
1113	>	f_Row(2,atom1) = f_Row(2,atom1) + fg(2)
1114	>	f_Row(3,atom1) = f_Row(3,atom1) + fg(3)
1115		#else
1116	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1117	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1118	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1116	>	f(1,atom1) = f(1,atom1) + fg(1)
1117	>	f(2,atom1) = f(2,atom1) + fg(2)
1118	>	f(3,atom1) = f(3,atom1) + fg(3)
1119		#endif
1120	<	enddo
1121	<
1122	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1123	<	atom2=groupListCol(jb)
724	<	mf = mfactCol(atom2)
1120	>	if (n_in_i .gt. 1) then
1121	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1122	>	! find the distance between the atom and the center of
1123	>	! the cutoff group:
1124		#ifdef IS_MPI
1125	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1126	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
728	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1125	>	call get_interatomic_vector(q_Row(:,atom1), &
1126	>	q_group_Row(:,i), dag, rag)
1127		#else
1128	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1129	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
732	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1128	>	call get_interatomic_vector(q(:,atom1), &
1129	>	q_group(:,i), dag, rag)
1130		#endif
1131	<	enddo
1132	<	endif
1133	<
1134	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1135	<	endif
1136	<	end if
1131	>	call add_stress_tensor(dag,fg,tau)
1132	>	endif
1133	>	endif
1134	>	enddo
1135	>
1136	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1137	>	atom2=groupListCol(jb)
1138	>	mf = mfactCol(atom2)
1139	>	! fg is the force on atom jb due to cutoff group's
1140	>	! presence in switching region
1141	>	fg = -swderiv*d_grp*mf
1142	>	#ifdef IS_MPI
1143	>	f_Col(1,atom2) = f_Col(1,atom2) + fg(1)
1144	>	f_Col(2,atom2) = f_Col(2,atom2) + fg(2)
1145	>	f_Col(3,atom2) = f_Col(3,atom2) + fg(3)
1146	>	#else
1147	>	f(1,atom2) = f(1,atom2) + fg(1)
1148	>	f(2,atom2) = f(2,atom2) + fg(2)
1149	>	f(3,atom2) = f(3,atom2) + fg(3)
1150	>	#endif
1151	>	if (n_in_j .gt. 1) then
1152	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1153	>	! find the distance between the atom and the center of
1154	>	! the cutoff group:
1155	>	#ifdef IS_MPI
1156	>	call get_interatomic_vector(q_Col(:,atom2), &
1157	>	q_group_Col(:,j), dag, rag)
1158	>	#else
1159	>	call get_interatomic_vector(q(:,atom2), &
1160	>	q_group(:,j), dag, rag)
1161	>	#endif
1162	>	call add_stress_tensor(dag,fg,tau)
1163	>	endif
1164	>	endif
1165	>	enddo
1166	>	endif
1167	>	endif
1168	>	endif
1169	>	endif
1170		enddo
1171	+
1172		enddo outer
1173
1174		if (update_nlist) then
#	Line 797 | Line 1228 | contains
1228
1229		if (do_pot) then
1230		! scatter/gather pot_row into the members of my column
1231	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1232	<
1231	>	do i = 1,LR_POT_TYPES
1232	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1233	>	end do
1234		! scatter/gather pot_local into all other procs
1235		! add resultant to get total pot
1236		do i = 1, nlocal
1237	<	pot_local = pot_local + pot_Temp(i)
1237	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1238	>	+ pot_Temp(1:LR_POT_TYPES,i)
1239		enddo
1240
1241		pot_Temp = 0.0_DP
1242	<
1243	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1242	>	do i = 1,LR_POT_TYPES
1243	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1244	>	end do
1245		do i = 1, nlocal
1246	<	pot_local = pot_local + pot_Temp(i)
1246	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1247	>	+ pot_Temp(1:LR_POT_TYPES,i)
1248		enddo
1249
1250		endif
1251		#endif
1252
1253	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1253	>	if (SIM_requires_postpair_calc) then
1254	>	do i = 1, nlocal
1255	>
1256	>	! we loop only over the local atoms, so we don't need row and column
1257	>	! lookups for the types
1258	>
1259	>	me_i = atid(i)
1260	>
1261	>	! is the atom electrostatic?  See if it would have an
1262	>	! electrostatic interaction with itself
1263	>	iHash = InteractionHash(me_i,me_i)
1264
1265	<	if (FF_uses_RF .and. SIM_uses_RF) then
821	<
1265	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1266		#ifdef IS_MPI
1267	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1268	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1269	<	do i = 1,nlocal
1270	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1271	<	end do
1267	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1268	>	t, do_pot)
1269	>	#else
1270	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1271	>	t, do_pot)
1272		#endif
1273	<
1274	<	do i = 1, nLocal
1275	<
1276	<	rfpot = 0.0_DP
1273	>	endif
1274	>
1275	>
1276	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1277	>
1278	>	! loop over the excludes to accumulate RF stuff we've
1279	>	! left out of the normal pair loop
1280	>
1281	>	do i1 = 1, nSkipsForAtom(i)
1282	>	j = skipsForAtom(i, i1)
1283	>
1284	>	! prevent overcounting of the skips
1285	>	if (i.lt.j) then
1286	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1287	>	rVal = sqrt(ratmsq)
1288	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1289		#ifdef IS_MPI
1290	<	me_i = atid_row(i)
1290	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1291	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1292		#else
1293	<	me_i = atid(i)
1293	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1294	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1295		#endif
1296	<	iHash = InteractionHash(me_i,me_j)
1297	<
1298	<	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1296	>	endif
1297	>	enddo
1298	>	endif
1299
1300	<	mu_i = getDipoleMoment(me_i)
843	<
844	<	!! The reaction field needs to include a self contribution
845	<	!! to the field:
846	<	call accumulate_self_rf(i, mu_i, eFrame)
847	<	!! Get the reaction field contribution to the
848	<	!! potential and torques:
849	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1300	>	if (do_box_dipole) then
1301		#ifdef IS_MPI
1302	<	pot_local = pot_local + rfpot
1302	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1303	>	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1304	>	pChgCount_local, nChgCount_local)
1305		#else
1306	<	pot = pot + rfpot
1307	<
1306	>	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1307	>	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1308		#endif
1309	<	endif
1310	<	enddo
858	<	endif
1309	>	endif
1310	>	enddo
1311		endif
1312
861	–
1313		#ifdef IS_MPI
863	–
1314		if (do_pot) then
1315	<	pot = pot + pot_local
1316	<	!! we assume the c code will do the allreduce to get the total potential
1317	<	!! we could do it right here if we needed to...
1315	>	#ifdef SINGLE_PRECISION
1316	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1317	>	mpi_comm_world,mpi_err)
1318	>	#else
1319	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1320	>	mpi_sum, mpi_comm_world,mpi_err)
1321	>	#endif
1322		endif
1323	+
1324	+	if (do_box_dipole) then
1325
1326	<	if (do_stress) then
1327	<	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1328	<	mpi_comm_world,mpi_err)
1329	<	call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1330	<	mpi_comm_world,mpi_err)
1331	<	endif
1332	<
1326	>	#ifdef SINGLE_PRECISION
1327	>	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1328	>	mpi_comm_world, mpi_err)
1329	>	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1330	>	mpi_comm_world, mpi_err)
1331	>	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1332	>	mpi_comm_world, mpi_err)
1333	>	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1334	>	mpi_comm_world, mpi_err)
1335	>	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1336	>	mpi_comm_world, mpi_err)
1337	>	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1338	>	mpi_comm_world, mpi_err)
1339	>	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1340	>	mpi_comm_world, mpi_err)
1341		#else
1342	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1343	+	mpi_comm_world, mpi_err)
1344	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1345	+	mpi_comm_world, mpi_err)
1346	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1347	+	mpi_sum, mpi_comm_world, mpi_err)
1348	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1349	+	mpi_sum, mpi_comm_world, mpi_err)
1350	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1351	+	mpi_sum, mpi_comm_world, mpi_err)
1352	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1353	+	mpi_sum, mpi_comm_world, mpi_err)
1354	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1355	+	mpi_sum, mpi_comm_world, mpi_err)
1356	+	#endif
1357
879	–	if (do_stress) then
880	–	tau = tau_Temp
881	–	virial = virial_Temp
1358		endif
1359	<
1359	>
1360		#endif
1361
1362	+	if (do_box_dipole) then
1363	+	! first load the accumulated dipole moment (if dipoles were present)
1364	+	boxDipole(1) = dipVec(1)
1365	+	boxDipole(2) = dipVec(2)
1366	+	boxDipole(3) = dipVec(3)
1367	+
1368	+	! now include the dipole moment due to charges
1369	+	! use the lesser of the positive and negative charge totals
1370	+	if (nChg .le. pChg) then
1371	+	chg_value = nChg
1372	+	else
1373	+	chg_value = pChg
1374	+	endif
1375	+
1376	+	! find the average positions
1377	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1378	+	pChgPos = pChgPos / pChgCount
1379	+	nChgPos = nChgPos / nChgCount
1380	+	endif
1381	+
1382	+	! dipole is from the negative to the positive (physics notation)
1383	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1384	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1385	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1386	+
1387	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1388	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1389	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1390	+
1391	+	endif
1392	+
1393		end subroutine do_force_loop
1394
1395		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1396	<	eFrame, A, f, t, pot, vpair, fpair)
1396	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1397
1398	<	real( kind = dp ) :: pot, vpair, sw
1398	>	real( kind = dp ) :: vpair, sw
1399	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1400		real( kind = dp ), dimension(3) :: fpair
1401		real( kind = dp ), dimension(nLocal)   :: mfact
1402		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 899 | Line 1407 | contains
1407		logical, intent(inout) :: do_pot
1408		integer, intent(in) :: i, j
1409		real ( kind = dp ), intent(inout) :: rijsq
1410	<	real ( kind = dp )                :: r
1410	>	real ( kind = dp ), intent(inout) :: r_grp
1411		real ( kind = dp ), intent(inout) :: d(3)
1412	<	real ( kind = dp ) :: ebalance
1412	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1413	>	real ( kind = dp ), intent(inout) :: rCut
1414	>	real ( kind = dp ) :: r
1415	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1416		integer :: me_i, me_j
1417	+	integer :: k
1418
1419		integer :: iHash
1420
1421		r = sqrt(rijsq)
1422	<	vpair = 0.0d0
1423	<	fpair(1:3) = 0.0d0
1422	>
1423	>	vpair = 0.0_dp
1424	>	fpair(1:3) = 0.0_dp
1425
1426		#ifdef IS_MPI
1427		me_i = atid_row(i)
#	Line 919 | Line 1432 | contains
1432		#endif
1433
1434		iHash = InteractionHash(me_i, me_j)
1435	<
1435	>
1436		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1437	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1437	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1438	>	pot(VDW_POT), f, do_pot)
1439		endif
1440	<
1440	>
1441		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1442	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1443	<	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	<
1442	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1443	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1444		endif
1445	<
1445	>
1446		if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1447		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1448	<	pot, A, f, t, do_pot)
1448	>	pot(HB_POT), A, f, t, do_pot)
1449		endif
1450	<
1450	>
1451		if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1452		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1453	<	pot, A, f, t, do_pot)
1453	>	pot(HB_POT), A, f, t, do_pot)
1454		endif
1455	<
1455	>
1456		if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1457		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1458	<	pot, A, f, t, do_pot)
1458	>	pot(VDW_POT), A, f, t, do_pot)
1459		endif
1460
1461		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1462	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1463	<	!           pot, A, f, t, do_pot)
1462	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1463	>	pot(VDW_POT), A, f, t, do_pot)
1464		endif
1465	<
1465	>
1466		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1467	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1468	<	do_pot)
1467	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1468	>	pot(METALLIC_POT), f, do_pot)
1469		endif
1470	<
1470	>
1471		if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1472		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1473	<	pot, A, f, t, do_pot)
1473	>	pot(VDW_POT), A, f, t, do_pot)
1474		endif
1475	<
1475	>
1476		if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1477		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1478	<	pot, A, f, t, do_pot)
1478	>	pot(VDW_POT), A, f, t, do_pot)
1479		endif
1480	<
1480	>
1481	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1482	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1483	>	pot(METALLIC_POT), f, do_pot)
1484	>	endif
1485	>
1486		end subroutine do_pair
1487
1488	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1488	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1489		do_pot, do_stress, eFrame, A, f, t, pot)
1490
1491	<	real( kind = dp ) :: pot, sw
1491	>	real( kind = dp ) :: sw
1492	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1493		real( kind = dp ), dimension(9,nLocal) :: eFrame
1494		real (kind=dp), dimension(9,nLocal) :: A
1495		real (kind=dp), dimension(3,nLocal) :: f
#	Line 985 | Line 1497 | contains
1497
1498		logical, intent(inout) :: do_pot, do_stress
1499		integer, intent(in) :: i, j
1500	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1500	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1501		real ( kind = dp )                :: r, rc
1502		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1503
1504		integer :: me_i, me_j, iHash
1505
1506	+	r = sqrt(rijsq)
1507	+
1508		#ifdef IS_MPI
1509		me_i = atid_row(i)
1510		me_j = atid_col(j)
#	Line 1002 | Line 1516 | contains
1516		iHash = InteractionHash(me_i, me_j)
1517
1518		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1519	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1519	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1520		endif
1521	+
1522	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1523	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1524	+	endif
1525
1526		end subroutine do_prepair
1527
1528
1529		subroutine do_preforce(nlocal,pot)
1530		integer :: nlocal
1531	<	real( kind = dp ) :: pot
1531	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1532
1533		if (FF_uses_EAM .and. SIM_uses_EAM) then
1534	<	call calc_EAM_preforce_Frho(nlocal,pot)
1534	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1535		endif
1536	<
1537	<
1536	>	if (FF_uses_SC .and. SIM_uses_SC) then
1537	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1538	>	endif
1539		end subroutine do_preforce
1540
1541
#	Line 1028 | Line 1547 | contains
1547		real( kind = dp ) :: d(3), scaled(3)
1548		integer i
1549
1550	<	d(1:3) = q_j(1:3) - q_i(1:3)
1550	>	d(1) = q_j(1) - q_i(1)
1551	>	d(2) = q_j(2) - q_i(2)
1552	>	d(3) = q_j(3) - q_i(3)
1553
1554		! Wrap back into periodic box if necessary
1555		if ( SIM_uses_PBC ) then
1556
1557		if( .not.boxIsOrthorhombic ) then
1558		! calc the scaled coordinates.
1559	+	! scaled = matmul(HmatInv, d)
1560
1561	<	scaled = matmul(HmatInv, d)
1562	<
1561	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1562	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1563	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1564	>
1565		! wrap the scaled coordinates
1566
1567	<	scaled = scaled  - anint(scaled)
1567	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1568	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1569	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1570
1045	–
1571		! calc the wrapped real coordinates from the wrapped scaled
1572		! coordinates
1573	+	! d = matmul(Hmat,scaled)
1574	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1575	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1576	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1577
1049	–	d = matmul(Hmat,scaled)
1050	–
1578		else
1579		! calc the scaled coordinates.
1580
1581	<	do i = 1, 3
1582	<	scaled(i) = d(i) * HmatInv(i,i)
1583	<
1584	<	! wrap the scaled coordinates
1581	>	scaled(1) = d(1) * HmatInv(1,1)
1582	>	scaled(2) = d(2) * HmatInv(2,2)
1583	>	scaled(3) = d(3) * HmatInv(3,3)
1584	>
1585	>	! wrap the scaled coordinates
1586	>
1587	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1588	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1589	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1590
1591	<	scaled(i) = scaled(i) - anint(scaled(i))
1591	>	! calc the wrapped real coordinates from the wrapped scaled
1592	>	! coordinates
1593
1594	<	! calc the wrapped real coordinates from the wrapped scaled
1595	<	! coordinates
1594	>	d(1) = scaled(1)*Hmat(1,1)
1595	>	d(2) = scaled(2)*Hmat(2,2)
1596	>	d(3) = scaled(3)*Hmat(3,3)
1597
1064	–	d(i) = scaled(i)*Hmat(i,i)
1065	–	enddo
1598		endif
1599
1600		endif
1601
1602	<	r_sq = dot_product(d,d)
1602	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1603
1604		end subroutine get_interatomic_vector
1605
#	Line 1099 | Line 1631 | contains
1631		pot_Col = 0.0_dp
1632		pot_Temp = 0.0_dp
1633
1102	–	rf_Row = 0.0_dp
1103	–	rf_Col = 0.0_dp
1104	–	rf_Temp = 0.0_dp
1105	–
1634		#endif
1635
1636		if (FF_uses_EAM .and. SIM_uses_EAM) then
1637		call clean_EAM()
1638		endif
1639
1112	–	rf = 0.0_dp
1113	–	tau_Temp = 0.0_dp
1114	–	virial_Temp = 0.0_dp
1640		end subroutine zero_work_arrays
1641
1642		function skipThisPair(atom1, atom2) result(skip_it)
#	Line 1203 | Line 1728 | contains
1728
1729		function FF_RequiresPrepairCalc() result(doesit)
1730		logical :: doesit
1731	<	doesit = FF_uses_EAM
1731	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1732	>	.or. FF_uses_MEAM
1733		end function FF_RequiresPrepairCalc
1734
1209	–	function FF_RequiresPostpairCalc() result(doesit)
1210	–	logical :: doesit
1211	–	doesit = FF_uses_RF
1212	–	end function FF_RequiresPostpairCalc
1213	–
1735		#ifdef PROFILE
1736		function getforcetime() result(totalforcetime)
1737		real(kind=dp) :: totalforcetime
#	Line 1220 | Line 1741 | contains
1741
1742		!! This cleans componets of force arrays belonging only to fortran
1743
1744	<	subroutine add_stress_tensor(dpair, fpair)
1744	>	subroutine add_stress_tensor(dpair, fpair, tau)
1745
1746		real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1747	+	real( kind = dp ), dimension(9), intent(inout) :: tau
1748
1749		! because the d vector is the rj - ri vector, and
1750		! because fx, fy, fz are the force on atom i, we need a
1751		! negative sign here:
1752
1753	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1754	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1755	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1756	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1757	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1758	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1759	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1760	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1761	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1753	>	tau(1) = tau(1) - dpair(1) * fpair(1)
1754	>	tau(2) = tau(2) - dpair(1) * fpair(2)
1755	>	tau(3) = tau(3) - dpair(1) * fpair(3)
1756	>	tau(4) = tau(4) - dpair(2) * fpair(1)
1757	>	tau(5) = tau(5) - dpair(2) * fpair(2)
1758	>	tau(6) = tau(6) - dpair(2) * fpair(3)
1759	>	tau(7) = tau(7) - dpair(3) * fpair(1)
1760	>	tau(8) = tau(8) - dpair(3) * fpair(2)
1761	>	tau(9) = tau(9) - dpair(3) * fpair(3)
1762
1241	–	virial_Temp = virial_Temp + &
1242	–	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1243	–
1763		end subroutine add_stress_tensor
1764
1765		end module doForces

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