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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1948 by gezelter, Fri Jan 14 20:31:16 2005 UTC vs.
Revision 2381 by chrisfen, Tue Oct 18 15:01:42 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.10 2005-01-14 20:31:12 gezelter Exp $, $Date: 2005-01-14 20:31:12 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
48	>	!! @version $Id: doForces.F90,v 1.60 2005-10-18 15:01:42 chrisfen Exp $, $Date: 2005-10-18 15:01:42 $, $Name: not supported by cvs2svn $, $Revision: 1.60 $
49
50
51		module doForces
#	Line 57 | Line 57 | module doForces
57		use neighborLists
58		use lj
59		use sticky
60	<	use dipole_dipole
61	<	use charge_charge
62	<	use reaction_field
63	<	use gb_pair
60	>	use electrostatic_module
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
#	Line 74 | Line 72 | module doForces
72
73		#define __FORTRAN90
74		#include "UseTheForce/fSwitchingFunction.h"
75	+	#include "UseTheForce/fCutoffPolicy.h"
76	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
81	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
84	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveDefaultCutoffs = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91		logical, save :: FF_uses_DirectionalAtoms
92	<	logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
92	>	logical, save :: FF_uses_Dipoles
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
97	–	logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Sticky
105	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
107	–	logical, save :: SIM_uses_Shapes
108	–	logical, save :: SIM_uses_FLARB
109	–	logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
113	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: electrostaticSummationMethod
103
104		public :: init_FF
105	+	public :: setDefaultCutoffs
106		public :: do_force_loop
107	<	public :: setRlistDF
107	>	public :: createInteractionHash
108	>	public :: createGtypeCutoffMap
109	>	public :: getStickyCut
110	>	public :: getStickyPowerCut
111	>	public :: getGayBerneCut
112	>	public :: getEAMCut
113	>	public :: getShapeCut
114
115		#ifdef PROFILE
116		public :: getforcetime
#	Line 124 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
127	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
128
129	<	type :: Properties
130	<	logical :: is_Directional   = .false.
130	<	logical :: is_LennardJones  = .false.
131	<	logical :: is_Electrostatic = .false.
132	<	logical :: is_Charge        = .false.
133	<	logical :: is_Dipole        = .false.
134	<	logical :: is_Sticky        = .false.
135	<	logical :: is_GayBerne      = .false.
136	<	logical :: is_EAM           = .false.
137	<	logical :: is_Shape         = .false.
138	<	logical :: is_FLARB         = .false.
139	<	end type Properties
129	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
130	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
131
132	<	type(Properties), dimension(:),allocatable :: PropertyMap
132	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
133	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
134	>	type ::gtypeCutoffs
135	>	real(kind=dp) :: rcut
136	>	real(kind=dp) :: rcutsq
137	>	real(kind=dp) :: rlistsq
138	>	end type gtypeCutoffs
139	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
140
141	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	+	real(kind=dp),save :: listSkin
144	+
145		contains
146
147	<	subroutine setRlistDF( this_rlist )
146	<
147	<	real(kind=dp) :: this_rlist
148	<
149	<	rlist = this_rlist
150	<	rlistsq = rlist * rlist
151	<
152	<	haveRlist = .true.
153	<
154	<	end subroutine setRlistDF
155	<
156	<	subroutine createPropertyMap(status)
147	>	subroutine createInteractionHash(status)
148		integer :: nAtypes
149	<	integer :: status
149	>	integer, intent(out) :: status
150		integer :: i
151	<	logical :: thisProperty
152	<	real (kind=DP) :: thisDPproperty
151	>	integer :: j
152	>	integer :: iHash
153	>	!! Test Types
154	>	logical :: i_is_LJ
155	>	logical :: i_is_Elect
156	>	logical :: i_is_Sticky
157	>	logical :: i_is_StickyP
158	>	logical :: i_is_GB
159	>	logical :: i_is_EAM
160	>	logical :: i_is_Shape
161	>	logical :: j_is_LJ
162	>	logical :: j_is_Elect
163	>	logical :: j_is_Sticky
164	>	logical :: j_is_StickyP
165	>	logical :: j_is_GB
166	>	logical :: j_is_EAM
167	>	logical :: j_is_Shape
168	>	real(kind=dp) :: myRcut
169
170	<	status = 0
170	>	status = 0
171
172	+	if (.not. associated(atypes)) then
173	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	+	status = -1
175	+	return
176	+	endif
177	+
178		nAtypes = getSize(atypes)
179	<
179	>
180		if (nAtypes == 0) then
181		status = -1
182		return
183		end if
184	<
185	<	if (.not. allocated(PropertyMap)) then
186	<	allocate(PropertyMap(nAtypes))
184	>
185	>	if (.not. allocated(InteractionHash)) then
186	>	allocate(InteractionHash(nAtypes,nAtypes))
187	>	else
188	>	deallocate(InteractionHash)
189	>	allocate(InteractionHash(nAtypes,nAtypes))
190		endif
191
192	+	if (.not. allocated(atypeMaxCutoff)) then
193	+	allocate(atypeMaxCutoff(nAtypes))
194	+	else
195	+	deallocate(atypeMaxCutoff)
196	+	allocate(atypeMaxCutoff(nAtypes))
197	+	endif
198	+
199		do i = 1, nAtypes
200	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
201	<	PropertyMap(i)%is_Directional = thisProperty
200	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
201	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
202	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
203	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
204	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
205	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
206	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
207
208	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
181	<	PropertyMap(i)%is_LennardJones = thisProperty
182	<
183	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
184	<	PropertyMap(i)%is_Electrostatic = thisProperty
208	>	do j = i, nAtypes
209
210	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
211	<	PropertyMap(i)%is_Charge = thisProperty
188	<
189	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
190	<	PropertyMap(i)%is_Dipole = thisProperty
210	>	iHash = 0
211	>	myRcut = 0.0_dp
212
213	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
214	<	PropertyMap(i)%is_Sticky = thisProperty
213	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
214	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
215	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
216	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
217	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
218	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
219	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
220
221	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
222	<	PropertyMap(i)%is_GayBerne = thisProperty
221	>	if (i_is_LJ .and. j_is_LJ) then
222	>	iHash = ior(iHash, LJ_PAIR)
223	>	endif
224	>
225	>	if (i_is_Elect .and. j_is_Elect) then
226	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
227	>	endif
228	>
229	>	if (i_is_Sticky .and. j_is_Sticky) then
230	>	iHash = ior(iHash, STICKY_PAIR)
231	>	endif
232
233	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
234	<	PropertyMap(i)%is_EAM = thisProperty
233	>	if (i_is_StickyP .and. j_is_StickyP) then
234	>	iHash = ior(iHash, STICKYPOWER_PAIR)
235	>	endif
236
237	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
238	<	PropertyMap(i)%is_Shape = thisProperty
237	>	if (i_is_EAM .and. j_is_EAM) then
238	>	iHash = ior(iHash, EAM_PAIR)
239	>	endif
240
241	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
242	<	PropertyMap(i)%is_FLARB = thisProperty
241	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
242	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
243	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
244	>
245	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
246	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
247	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
248	>
249	>
250	>	InteractionHash(i,j) = iHash
251	>	InteractionHash(j,i) = iHash
252	>
253	>	end do
254	>
255		end do
256
257	<	havePropertyMap = .true.
257	>	haveInteractionHash = .true.
258	>	end subroutine createInteractionHash
259
260	<	end subroutine createPropertyMap
260	>	subroutine createGtypeCutoffMap(stat)
261
262	+	integer, intent(out), optional :: stat
263	+	logical :: i_is_LJ
264	+	logical :: i_is_Elect
265	+	logical :: i_is_Sticky
266	+	logical :: i_is_StickyP
267	+	logical :: i_is_GB
268	+	logical :: i_is_EAM
269	+	logical :: i_is_Shape
270	+	logical :: GtypeFound
271	+
272	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
273	+	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
274	+	integer :: nGroupsInRow
275	+	integer :: nGroupsInCol
276	+	integer :: nGroupTypesRow,nGroupTypesCol
277	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
278	+	real(kind=dp) :: biggestAtypeCutoff
279	+
280	+	stat = 0
281	+	if (.not. haveInteractionHash) then
282	+	call createInteractionHash(myStatus)
283	+	if (myStatus .ne. 0) then
284	+	write(default_error, *) 'createInteractionHash failed in doForces!'
285	+	stat = -1
286	+	return
287	+	endif
288	+	endif
289	+	#ifdef IS_MPI
290	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
291	+	nGroupsInCol = getNgroupsInCol(plan_group_col)
292	+	#endif
293	+	nAtypes = getSize(atypes)
294	+	! Set all of the initial cutoffs to zero.
295	+	atypeMaxCutoff = 0.0_dp
296	+	do i = 1, nAtypes
297	+	if (SimHasAtype(i)) then
298	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
299	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
300	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
301	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
302	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
303	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
304	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
305	+
306	+
307	+	if (haveDefaultCutoffs) then
308	+	atypeMaxCutoff(i) = defaultRcut
309	+	else
310	+	if (i_is_LJ) then
311	+	thisRcut = getSigma(i) * 2.5_dp
312	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	+	endif
314	+	if (i_is_Elect) then
315	+	thisRcut = defaultRcut
316	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
317	+	endif
318	+	if (i_is_Sticky) then
319	+	thisRcut = getStickyCut(i)
320	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	+	endif
322	+	if (i_is_StickyP) then
323	+	thisRcut = getStickyPowerCut(i)
324	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	+	endif
326	+	if (i_is_GB) then
327	+	thisRcut = getGayBerneCut(i)
328	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	+	endif
330	+	if (i_is_EAM) then
331	+	thisRcut = getEAMCut(i)
332	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	+	endif
334	+	if (i_is_Shape) then
335	+	thisRcut = getShapeCut(i)
336	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	+	endif
338	+	endif
339	+
340	+
341	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
342	+	biggestAtypeCutoff = atypeMaxCutoff(i)
343	+	endif
344	+
345	+	endif
346	+	enddo
347	+
348	+
349	+
350	+	istart = 1
351	+	jstart = 1
352	+	#ifdef IS_MPI
353	+	iend = nGroupsInRow
354	+	jend = nGroupsInCol
355	+	#else
356	+	iend = nGroups
357	+	jend = nGroups
358	+	#endif
359	+
360	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
361	+	if(.not.allocated(groupToGtypeRow)) then
362	+	!  allocate(groupToGtype(iend))
363	+	allocate(groupToGtypeRow(iend))
364	+	else
365	+	deallocate(groupToGtypeRow)
366	+	allocate(groupToGtypeRow(iend))
367	+	endif
368	+	if(.not.allocated(groupMaxCutoffRow)) then
369	+	allocate(groupMaxCutoffRow(iend))
370	+	else
371	+	deallocate(groupMaxCutoffRow)
372	+	allocate(groupMaxCutoffRow(iend))
373	+	end if
374	+
375	+	if(.not.allocated(gtypeMaxCutoffRow)) then
376	+	allocate(gtypeMaxCutoffRow(iend))
377	+	else
378	+	deallocate(gtypeMaxCutoffRow)
379	+	allocate(gtypeMaxCutoffRow(iend))
380	+	endif
381	+
382	+
383	+	#ifdef IS_MPI
384	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
385	+	if(.not.associated(groupToGtypeCol)) then
386	+	allocate(groupToGtypeCol(jend))
387	+	else
388	+	deallocate(groupToGtypeCol)
389	+	allocate(groupToGtypeCol(jend))
390	+	end if
391	+
392	+	if(.not.associated(groupToGtypeCol)) then
393	+	allocate(groupToGtypeCol(jend))
394	+	else
395	+	deallocate(groupToGtypeCol)
396	+	allocate(groupToGtypeCol(jend))
397	+	end if
398	+	if(.not.associated(gtypeMaxCutoffCol)) then
399	+	allocate(gtypeMaxCutoffCol(jend))
400	+	else
401	+	deallocate(gtypeMaxCutoffCol)
402	+	allocate(gtypeMaxCutoffCol(jend))
403	+	end if
404	+
405	+	groupMaxCutoffCol = 0.0_dp
406	+	gtypeMaxCutoffCol = 0.0_dp
407	+
408	+	#endif
409	+	groupMaxCutoffRow = 0.0_dp
410	+	gtypeMaxCutoffRow = 0.0_dp
411	+
412	+
413	+	!! first we do a single loop over the cutoff groups to find the
414	+	!! largest cutoff for any atypes present in this group.  We also
415	+	!! create gtypes at this point.
416	+
417	+	tol = 1.0d-6
418	+	nGroupTypesRow = 0
419	+
420	+	do i = istart, iend
421	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
422	+	groupMaxCutoffRow(i) = 0.0_dp
423	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
424	+	atom1 = groupListRow(ia)
425	+	#ifdef IS_MPI
426	+	me_i = atid_row(atom1)
427	+	#else
428	+	me_i = atid(atom1)
429	+	#endif
430	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
431	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
432	+	endif
433	+	enddo
434	+
435	+	if (nGroupTypesRow.eq.0) then
436	+	nGroupTypesRow = nGroupTypesRow + 1
437	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
438	+	groupToGtypeRow(i) = nGroupTypesRow
439	+	else
440	+	GtypeFound = .false.
441	+	do g = 1, nGroupTypesRow
442	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
443	+	groupToGtypeRow(i) = g
444	+	GtypeFound = .true.
445	+	endif
446	+	enddo
447	+	if (.not.GtypeFound) then
448	+	nGroupTypesRow = nGroupTypesRow + 1
449	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
450	+	groupToGtypeRow(i) = nGroupTypesRow
451	+	endif
452	+	endif
453	+	enddo
454	+
455	+	#ifdef IS_MPI
456	+	do j = jstart, jend
457	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
458	+	groupMaxCutoffCol(j) = 0.0_dp
459	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
460	+	atom1 = groupListCol(ja)
461	+
462	+	me_j = atid_col(atom1)
463	+
464	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
465	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
466	+	endif
467	+	enddo
468	+
469	+	if (nGroupTypesCol.eq.0) then
470	+	nGroupTypesCol = nGroupTypesCol + 1
471	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
472	+	groupToGtypeCol(j) = nGroupTypesCol
473	+	else
474	+	GtypeFound = .false.
475	+	do g = 1, nGroupTypesCol
476	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
477	+	groupToGtypeCol(j) = g
478	+	GtypeFound = .true.
479	+	endif
480	+	enddo
481	+	if (.not.GtypeFound) then
482	+	nGroupTypesCol = nGroupTypesCol + 1
483	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
484	+	groupToGtypeCol(j) = nGroupTypesCol
485	+	endif
486	+	endif
487	+	enddo
488	+
489	+	#else
490	+	! Set pointers to information we just found
491	+	nGroupTypesCol = nGroupTypesRow
492	+	groupToGtypeCol => groupToGtypeRow
493	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
494	+	groupMaxCutoffCol => groupMaxCutoffRow
495	+	#endif
496	+
497	+
498	+
499	+
500	+
501	+	!! allocate the gtypeCutoffMap here.
502	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
503	+	!! then we do a double loop over all the group TYPES to find the cutoff
504	+	!! map between groups of two types
505	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
506	+
507	+	do i = 1, nGroupTypesRow
508	+	do j = 1, nGroupTypesCol
509	+
510	+	select case(cutoffPolicy)
511	+	case(TRADITIONAL_CUTOFF_POLICY)
512	+	thisRcut = tradRcut
513	+	case(MIX_CUTOFF_POLICY)
514	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
515	+	case(MAX_CUTOFF_POLICY)
516	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
517	+	case default
518	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
519	+	return
520	+	end select
521	+	gtypeCutoffMap(i,j)%rcut = thisRcut
522	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
523	+	skin = defaultRlist - defaultRcut
524	+	listSkin = skin ! set neighbor list skin thickness
525	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
526	+
527	+	! sanity check
528	+
529	+	if (haveDefaultCutoffs) then
530	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
531	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
532	+	endif
533	+	endif
534	+	enddo
535	+	enddo
536	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
537	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
538	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
539	+	#ifdef IS_MPI
540	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
541	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
542	+	#endif
543	+	groupMaxCutoffCol => null()
544	+	gtypeMaxCutoffCol => null()
545	+
546	+	haveGtypeCutoffMap = .true.
547	+	end subroutine createGtypeCutoffMap
548	+
549	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	+	integer, intent(in) :: cutPolicy
552	+
553	+	defaultRcut = defRcut
554	+	defaultRsw = defRsw
555	+	defaultRlist = defRlist
556	+	cutoffPolicy = cutPolicy
557	+
558	+	haveDefaultCutoffs = .true.
559	+	end subroutine setDefaultCutoffs
560	+
561	+	subroutine setCutoffPolicy(cutPolicy)
562	+
563	+	integer, intent(in) :: cutPolicy
564	+	cutoffPolicy = cutPolicy
565	+	call createGtypeCutoffMap()
566	+	end subroutine setCutoffPolicy
567	+
568	+
569		subroutine setSimVariables()
570		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
214	–	SIM_uses_LennardJones = SimUsesLennardJones()
215	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
216	–	SIM_uses_Charges = SimUsesCharges()
217	–	SIM_uses_Dipoles = SimUsesDipoles()
218	–	SIM_uses_Sticky = SimUsesSticky()
219	–	SIM_uses_GayBerne = SimUsesGayBerne()
571		SIM_uses_EAM = SimUsesEAM()
221	–	SIM_uses_Shapes = SimUsesShapes()
222	–	SIM_uses_FLARB = SimUsesFLARB()
223	–	SIM_uses_RF = SimUsesRF()
572		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574		SIM_uses_PBC = SimUsesPBC()
#	Line 236 | Line 584 | contains
584		integer :: myStatus
585
586		error = 0
239	–
240	–	if (.not. havePropertyMap) then
587
588	<	myStatus = 0
588	>	if (.not. haveInteractionHash) then
589	>	myStatus = 0
590	>	call createInteractionHash(myStatus)
591	>	if (myStatus .ne. 0) then
592	>	write(default_error, *) 'createInteractionHash failed in doForces!'
593	>	error = -1
594	>	return
595	>	endif
596	>	endif
597
598	<	call createPropertyMap(myStatus)
599	<
598	>	if (.not. haveGtypeCutoffMap) then
599	>	myStatus = 0
600	>	call createGtypeCutoffMap(myStatus)
601		if (myStatus .ne. 0) then
602	<	write(default_error, *) 'createPropertyMap failed in doForces!'
602	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
603		error = -1
604		return
605		endif
#	Line 254 | Line 609 | contains
609		call setSimVariables()
610		endif
611
612	<	if (.not. haveRlist) then
613	<	write(default_error, *) 'rList has not been set in doForces!'
614	<	error = -1
615	<	return
616	<	endif
612	>	!  if (.not. haveRlist) then
613	>	!     write(default_error, *) 'rList has not been set in doForces!'
614	>	!     error = -1
615	>	!     return
616	>	!  endif
617
618		if (.not. haveNeighborList) then
619		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 281 | Line 636 | contains
636		#endif
637		return
638		end subroutine doReadyCheck
284	–
639
286	–	subroutine init_FF(use_RF_c, thisStat)
640
641	<	logical, intent(in) :: use_RF_c
641	>	subroutine init_FF(thisESM, thisStat)
642
643	+	integer, intent(in) :: thisESM
644		integer, intent(out) :: thisStat
645		integer :: my_status, nMatches
646		integer, pointer :: MatchList(:) => null()
#	Line 295 | Line 649 | contains
649		!! assume things are copacetic, unless they aren't
650		thisStat = 0
651
652	<	!! Fortran's version of a cast:
653	<	FF_uses_RF = use_RF_c
300	<
652	>	electrostaticSummationMethod = thisESM
653	>
654		!! init_FF is called *after* all of the atom types have been
655		!! defined in atype_module using the new_atype subroutine.
656		!!
657		!! this will scan through the known atypes and figure out what
658		!! interactions are used by the force field.
659	<
659	>
660		FF_uses_DirectionalAtoms = .false.
308	–	FF_uses_LennardJones = .false.
309	–	FF_uses_Electrostatic = .false.
310	–	FF_uses_Charges = .false.
661		FF_uses_Dipoles = .false.
312	–	FF_uses_Sticky = .false.
662		FF_uses_GayBerne = .false.
663		FF_uses_EAM = .false.
664	<	FF_uses_Shapes = .false.
316	<	FF_uses_FLARB = .false.
317	<
664	>
665		call getMatchingElementList(atypes, "is_Directional", .true., &
666		nMatches, MatchList)
667		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
668
322	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
325	–
326	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
327	–	nMatches, MatchList)
328	–	if (nMatches .gt. 0) then
329	–	FF_uses_Electrostatic = .true.
330	–	endif
331	–
332	–	call getMatchingElementList(atypes, "is_Charge", .true., &
333	–	nMatches, MatchList)
334	–	if (nMatches .gt. 0) then
335	–	FF_uses_charges = .true.
336	–	FF_uses_electrostatic = .true.
337	–	endif
338	–
669		call getMatchingElementList(atypes, "is_Dipole", .true., &
670		nMatches, MatchList)
671	<	if (nMatches .gt. 0) then
342	<	FF_uses_dipoles = .true.
343	<	FF_uses_electrostatic = .true.
344	<	FF_uses_DirectionalAtoms = .true.
345	<	endif
671	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
672
347	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
348	–	MatchList)
349	–	if (nMatches .gt. 0) then
350	–	FF_uses_Sticky = .true.
351	–	FF_uses_DirectionalAtoms = .true.
352	–	endif
353	–
673		call getMatchingElementList(atypes, "is_GayBerne", .true., &
674		nMatches, MatchList)
675	<	if (nMatches .gt. 0) then
676	<	FF_uses_GayBerne = .true.
358	<	FF_uses_DirectionalAtoms = .true.
359	<	endif
360	<
675	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
676	>
677		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
678		if (nMatches .gt. 0) FF_uses_EAM = .true.
363	–
364	–	call getMatchingElementList(atypes, "is_Shape", .true., &
365	–	nMatches, MatchList)
366	–	if (nMatches .gt. 0) then
367	–	FF_uses_Shapes = .true.
368	–	FF_uses_DirectionalAtoms = .true.
369	–	endif
679
371	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
372	–	nMatches, MatchList)
373	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
680
375	–	!! Assume sanity (for the sake of argument)
681		haveSaneForceField = .true.
377	–
378	–	!! check to make sure the FF_uses_RF setting makes sense
379	–
380	–	if (FF_uses_dipoles) then
381	–	if (FF_uses_RF) then
382	–	dielect = getDielect()
383	–	call initialize_rf(dielect)
384	–	endif
385	–	else
386	–	if (FF_uses_RF) then
387	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
388	–	thisStat = -1
389	–	haveSaneForceField = .false.
390	–	return
391	–	endif
392	–	endif
682
394	–	!sticky module does not contain check_sticky_FF anymore
395	–	!if (FF_uses_sticky) then
396	–	!   call check_sticky_FF(my_status)
397	–	!   if (my_status /= 0) then
398	–	!      thisStat = -1
399	–	!      haveSaneForceField = .false.
400	–	!      return
401	–	!   end if
402	–	!endif
403	–
683		if (FF_uses_EAM) then
684	<	call init_EAM_FF(my_status)
684	>	call init_EAM_FF(my_status)
685		if (my_status /= 0) then
686		write(default_error, *) "init_EAM_FF returned a bad status"
687		thisStat = -1
#	Line 411 | Line 690 | contains
690		end if
691		endif
692
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	–
423	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
424	–	endif
425	–
693		if (.not. haveNeighborList) then
694		!! Create neighbor lists
695		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 699 | contains
699		return
700		endif
701		haveNeighborList = .true.
702	<	endif
703	<
702	>	endif
703	>
704		end subroutine init_FF
438	–
705
706	+
707		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
708		!------------------------------------------------------------->
709		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 456 | Line 723 | contains
723
724		!! Stress Tensor
725		real( kind = dp), dimension(9) :: tau
726	<	real ( kind = dp ) :: pot
726	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
727		logical ( kind = 2) :: do_pot_c, do_stress_c
728		logical :: do_pot
729		logical :: do_stress
730		logical :: in_switching_region
731		#ifdef IS_MPI
732	<	real( kind = DP ) :: pot_local
732	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
733		integer :: nAtomsInRow
734		integer :: nAtomsInCol
735		integer :: nprocs
#	Line 486 | Line 753 | contains
753		integer :: localError
754		integer :: propPack_i, propPack_j
755		integer :: loopStart, loopEnd, loop
756	+	integer :: iHash
757	+
758
490	–	real(kind=dp) :: listSkin = 1.0
491	–
759		!! initialize local variables
760	<
760	>
761		#ifdef IS_MPI
762		pot_local = 0.0_dp
763		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 767 | contains
767		#else
768		natoms = nlocal
769		#endif
770	<
770	>
771		call doReadyCheck(localError)
772		if ( localError .ne. 0 ) then
773		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 775 | contains
775		return
776		end if
777		call zero_work_arrays()
778	<
778	>
779		do_pot = do_pot_c
780		do_stress = do_stress_c
781	<
781	>
782		! Gather all information needed by all force loops:
783	<
783	>
784		#ifdef IS_MPI
785	<
785	>
786		call gather(q, q_Row, plan_atom_row_3d)
787		call gather(q, q_Col, plan_atom_col_3d)
788
789		call gather(q_group, q_group_Row, plan_group_row_3d)
790		call gather(q_group, q_group_Col, plan_group_col_3d)
791	<
791	>
792		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
793		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
794		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
795	<
795	>
796		call gather(A, A_Row, plan_atom_row_rotation)
797		call gather(A, A_Col, plan_atom_col_rotation)
798		endif
799	<
799	>
800		#endif
801	<
801	>
802		!! Begin force loop timing:
803		#ifdef PROFILE
804		call cpu_time(forceTimeInitial)
805		nloops = nloops + 1
806		#endif
807	<
807	>
808		loopEnd = PAIR_LOOP
809		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
810		loopStart = PREPAIR_LOOP
#	Line 552 | Line 819 | contains
819		if (loop .eq. loopStart) then
820		#ifdef IS_MPI
821		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
822	<	update_nlist)
822	>	update_nlist)
823		#else
824		call checkNeighborList(nGroups, q_group, listSkin, &
825	<	update_nlist)
825	>	update_nlist)
826		#endif
827		endif
828	<
828	>
829		if (update_nlist) then
830		!! save current configuration and construct neighbor list
831		#ifdef IS_MPI
#	Line 569 | Line 836 | contains
836		neighborListSize = size(list)
837		nlist = 0
838		endif
839	<
839	>
840		istart = 1
841		#ifdef IS_MPI
842		iend = nGroupsInRow
#	Line 579 | Line 846 | contains
846		outer: do i = istart, iend
847
848		if (update_nlist) point(i) = nlist + 1
849	<
849	>
850		n_in_i = groupStartRow(i+1) - groupStartRow(i)
851	<
851	>
852		if (update_nlist) then
853		#ifdef IS_MPI
854		jstart = 1
#	Line 596 | Line 863 | contains
863		! make sure group i has neighbors
864		if (jstart .gt. jend) cycle outer
865		endif
866	<
866	>
867		do jnab = jstart, jend
868		if (update_nlist) then
869		j = jnab
#	Line 605 | Line 872 | contains
872		endif
873
874		#ifdef IS_MPI
875	+	me_j = atid_col(j)
876		call get_interatomic_vector(q_group_Row(:,i), &
877		q_group_Col(:,j), d_grp, rgrpsq)
878		#else
879	+	me_j = atid(j)
880		call get_interatomic_vector(q_group(:,i), &
881		q_group(:,j), d_grp, rgrpsq)
882	<	#endif
882	>	#endif
883
884	<	if (rgrpsq < rlistsq) then
884	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
885		if (update_nlist) then
886		nlist = nlist + 1
887	<
887	>
888		if (nlist > neighborListSize) then
889		#ifdef IS_MPI
890		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 898 | contains
898		end if
899		neighborListSize = size(list)
900		endif
901	<
901	>
902		list(nlist) = j
903		endif
904	<
904	>
905		if (loop .eq. PAIR_LOOP) then
906		vij = 0.0d0
907		fij(1:3) = 0.0d0
908		endif
909	<
909	>
910		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
911		in_switching_region)
912	<
912	>
913		n_in_j = groupStartCol(j+1) - groupStartCol(j)
914	<
914	>
915		do ia = groupStartRow(i), groupStartRow(i+1)-1
916	<
916	>
917		atom1 = groupListRow(ia)
918	<
918	>
919		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
920	<
920	>
921		atom2 = groupListCol(jb)
922	<
922	>
923		if (skipThisPair(atom1, atom2)) cycle inner
924
925		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 692 | Line 961 | contains
961		endif
962		enddo inner
963		enddo
964	<
964	>
965		if (loop .eq. PAIR_LOOP) then
966		if (in_switching_region) then
967		swderiv = vij*dswdr/rgrp
968		fij(1) = fij(1) + swderiv*d_grp(1)
969		fij(2) = fij(2) + swderiv*d_grp(2)
970		fij(3) = fij(3) + swderiv*d_grp(3)
971	<
971	>
972		do ia=groupStartRow(i), groupStartRow(i+1)-1
973		atom1=groupListRow(ia)
974		mf = mfactRow(atom1)
#	Line 713 | Line 982 | contains
982		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
983		#endif
984		enddo
985	<
985	>
986		do jb=groupStartCol(j), groupStartCol(j+1)-1
987		atom2=groupListCol(jb)
988		mf = mfactCol(atom2)
#	Line 728 | Line 997 | contains
997		#endif
998		enddo
999		endif
1000	<
1000	>
1001		if (do_stress) call add_stress_tensor(d_grp, fij)
1002		endif
1003		end if
1004		enddo
1005	+
1006		enddo outer
1007	<
1007	>
1008		if (update_nlist) then
1009		#ifdef IS_MPI
1010		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 1018 | contains
1018		update_nlist = .false.
1019		endif
1020		endif
1021	<
1021	>
1022		if (loop .eq. PREPAIR_LOOP) then
1023		call do_preforce(nlocal, pot)
1024		endif
1025	<
1025	>
1026		enddo
1027	<
1027	>
1028		!! Do timing
1029		#ifdef PROFILE
1030		call cpu_time(forceTimeFinal)
1031		forceTime = forceTime + forceTimeFinal - forceTimeInitial
1032		#endif
1033	<
1033	>
1034		#ifdef IS_MPI
1035		!!distribute forces
1036	<
1036	>
1037		f_temp = 0.0_dp
1038		call scatter(f_Row,f_temp,plan_atom_row_3d)
1039		do i = 1,nlocal
1040		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1041		end do
1042	<
1042	>
1043		f_temp = 0.0_dp
1044		call scatter(f_Col,f_temp,plan_atom_col_3d)
1045		do i = 1,nlocal
1046		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
1047		end do
1048	<
1048	>
1049		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
1050		t_temp = 0.0_dp
1051		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 1054 | contains
1054		end do
1055		t_temp = 0.0_dp
1056		call scatter(t_Col,t_temp,plan_atom_col_3d)
1057	<
1057	>
1058		do i = 1,nlocal
1059		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
1060		end do
1061		endif
1062	<
1062	>
1063		if (do_pot) then
1064		! scatter/gather pot_row into the members of my column
1065	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1066	<
1065	>	do i = 1,LR_POT_TYPES
1066	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1067	>	end do
1068		! scatter/gather pot_local into all other procs
1069		! add resultant to get total pot
1070		do i = 1, nlocal
1071	<	pot_local = pot_local + pot_Temp(i)
1071	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1072	>	+ pot_Temp(1:LR_POT_TYPES,i)
1073		enddo
1074	<
1074	>
1075		pot_Temp = 0.0_DP
1076	<
1077	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1076	>	do i = 1,LR_POT_TYPES
1077	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1078	>	end do
1079		do i = 1, nlocal
1080	<	pot_local = pot_local + pot_Temp(i)
1080	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1081	>	+ pot_Temp(1:LR_POT_TYPES,i)
1082		enddo
1083	<
1083	>
1084		endif
1085		#endif
1086	<
1086	>
1087		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1088	<
1089	<	if (FF_uses_RF .and. SIM_uses_RF) then
1090	<
1088	>
1089	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1090	>
1091		#ifdef IS_MPI
1092		call scatter(rf_Row,rf,plan_atom_row_3d)
1093		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 821 | Line 1095 | contains
1095		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1096		end do
1097		#endif
1098	<
1098	>
1099		do i = 1, nLocal
1100	<
1100	>
1101		rfpot = 0.0_DP
1102		#ifdef IS_MPI
1103		me_i = atid_row(i)
1104		#else
1105		me_i = atid(i)
1106		#endif
1107	+	iHash = InteractionHash(me_i,me_j)
1108
1109	<	if (PropertyMap(me_i)%is_Dipole) then
1110	<
1109	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1110	>
1111		mu_i = getDipoleMoment(me_i)
1112	<
1112	>
1113		!! The reaction field needs to include a self contribution
1114		!! to the field:
1115		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 842 | Line 1117 | contains
1117		!! potential and torques:
1118		call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1119		#ifdef IS_MPI
1120	<	pot_local = pot_local + rfpot
1120	>	pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot
1121		#else
1122	<	pot = pot + rfpot
1123	<
1122	>	pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot
1123	>
1124		#endif
1125	<	endif
1125	>	endif
1126		enddo
1127		endif
1128		endif
1129	<
1130	<
1129	>
1130	>
1131		#ifdef IS_MPI
1132	<
1132	>
1133		if (do_pot) then
1134	<	pot = pot + pot_local
1134	>	pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) &
1135	>	+ pot_local(1:LR_POT_TYPES)
1136		!! we assume the c code will do the allreduce to get the total potential
1137		!! we could do it right here if we needed to...
1138		endif
1139	<
1139	>
1140		if (do_stress) then
1141		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1142		mpi_comm_world,mpi_err)
1143		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1144		mpi_comm_world,mpi_err)
1145		endif
1146	<
1146	>
1147		#else
1148	<
1148	>
1149		if (do_stress) then
1150		tau = tau_Temp
1151		virial = virial_Temp
1152		endif
1153	<
1153	>
1154		#endif
1155	<
1155	>
1156		end subroutine do_force_loop
1157	<
1157	>
1158		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1159		eFrame, A, f, t, pot, vpair, fpair)
1160
1161	<	real( kind = dp ) :: pot, vpair, sw
1161	>	real( kind = dp ) :: vpair, sw
1162	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1163		real( kind = dp ), dimension(3) :: fpair
1164		real( kind = dp ), dimension(nLocal)   :: mfact
1165		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 897 | Line 1174 | contains
1174		real ( kind = dp ), intent(inout) :: d(3)
1175		integer :: me_i, me_j
1176
1177	+	integer :: iHash
1178	+
1179		r = sqrt(rijsq)
1180		vpair = 0.0d0
1181		fpair(1:3) = 0.0d0
#	Line 909 | Line 1188 | contains
1188		me_j = atid(j)
1189		#endif
1190
1191	<	!    write(*,*) i, j, me_i, me_j
913	<
914	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
915	<
916	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
917	<	PropertyMap(me_j)%is_LennardJones ) then
918	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
919	<	endif
920	<
921	<	endif
922	<
923	<	if (FF_uses_charges .and. SIM_uses_charges) then
924	<
925	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
926	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
927	<	pot, f, do_pot)
928	<	endif
929	<
930	<	endif
931	<
932	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
933	<
934	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
935	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
936	<	pot, eFrame, f, t, do_pot)
937	<	if (FF_uses_RF .and. SIM_uses_RF) then
938	<	call accumulate_rf(i, j, r, eFrame, sw)
939	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
940	<	endif
941	<	endif
1191	>	iHash = InteractionHash(me_i, me_j)
1192
1193	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1194	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1195	+	pot(VDW_POT), f, do_pot)
1196		endif
1197
1198	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1198	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1199	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1200	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1201
1202	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1203	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1204	<	pot, A, f, t, do_pot)
1202	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1203	>
1204	>	! CHECK ME (RF needs to know about all electrostatic types)
1205	>	call accumulate_rf(i, j, r, eFrame, sw)
1206	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1207		endif
1208	<
1208	>
1209		endif
1210
1211	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1212	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213	+	pot(HB_POT), A, f, t, do_pot)
1214	+	endif
1215
1216	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1217	<
1218	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
958	<	PropertyMap(me_j)%is_GayBerne) then
959	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1216	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1217	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1218	>	pot(HB_POT), A, f, t, do_pot)
1219		endif
1220	+
1221	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1222	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1223	+	pot(VDW_POT), A, f, t, do_pot)
1224	+	endif
1225
1226	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1227	<
1228	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
968	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
969	<	do_pot)
970	<	endif
971	<
1226	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1227	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1228	>	pot(VDW_POT), A, f, t, do_pot)
1229		endif
1230
1231	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1232	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1233	+	pot(METALLIC_POT), f, do_pot)
1234	+	endif
1235
1236	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1236	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1237	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1238	>	pot(VDW_POT), A, f, t, do_pot)
1239	>	endif
1240
1241	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1242	<	if ( PropertyMap(me_i)%is_Shape .and. &
1243	<	PropertyMap(me_j)%is_Shape ) then
980	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	<	pot, A, f, t, do_pot)
982	<	endif
983	<
1241	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1242	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1243	>	pot(VDW_POT), A, f, t, do_pot)
1244		endif
1245
1246		end subroutine do_pair
#	Line 988 | Line 1248 | contains
1248		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1249		do_pot, do_stress, eFrame, A, f, t, pot)
1250
1251	<	real( kind = dp ) :: pot, sw
1252	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1253	<	real (kind=dp), dimension(9,nLocal) :: A
1254	<	real (kind=dp), dimension(3,nLocal) :: f
1255	<	real (kind=dp), dimension(3,nLocal) :: t
1256	<
997	<	logical, intent(inout) :: do_pot, do_stress
998	<	integer, intent(in) :: i, j
999	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1000	<	real ( kind = dp )                :: r, rc
1001	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1002	<
1003	<	logical :: is_EAM_i, is_EAM_j
1004	<
1005	<	integer :: me_i, me_j
1006	<
1251	>	real( kind = dp ) :: sw
1252	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1253	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1254	>	real (kind=dp), dimension(9,nLocal) :: A
1255	>	real (kind=dp), dimension(3,nLocal) :: f
1256	>	real (kind=dp), dimension(3,nLocal) :: t
1257
1258	+	logical, intent(inout) :: do_pot, do_stress
1259	+	integer, intent(in) :: i, j
1260	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1261	+	real ( kind = dp )                :: r, rc
1262	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1263	+
1264	+	integer :: me_i, me_j, iHash
1265	+
1266		r = sqrt(rijsq)
1009	–	if (SIM_uses_molecular_cutoffs) then
1010	–	rc = sqrt(rcijsq)
1011	–	else
1012	–	rc = r
1013	–	endif
1014	–
1267
1268		#ifdef IS_MPI
1269	<	me_i = atid_row(i)
1270	<	me_j = atid_col(j)
1269	>	me_i = atid_row(i)
1270	>	me_j = atid_col(j)
1271		#else
1272	<	me_i = atid(i)
1273	<	me_j = atid(j)
1272	>	me_i = atid(i)
1273	>	me_j = atid(j)
1274		#endif
1023	–
1024	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1025	–
1026	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1027	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1028	–
1029	–	endif
1030	–
1031	–	end subroutine do_prepair
1032	–
1033	–
1034	–	subroutine do_preforce(nlocal,pot)
1035	–	integer :: nlocal
1036	–	real( kind = dp ) :: pot
1037	–
1038	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1039	–	call calc_EAM_preforce_Frho(nlocal,pot)
1040	–	endif
1041	–
1042	–
1043	–	end subroutine do_preforce
1044	–
1045	–
1046	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1047	–
1048	–	real (kind = dp), dimension(3) :: q_i
1049	–	real (kind = dp), dimension(3) :: q_j
1050	–	real ( kind = dp ), intent(out) :: r_sq
1051	–	real( kind = dp ) :: d(3), scaled(3)
1052	–	integer i
1053	–
1054	–	d(1:3) = q_j(1:3) - q_i(1:3)
1055	–
1056	–	! Wrap back into periodic box if necessary
1057	–	if ( SIM_uses_PBC ) then
1058	–
1059	–	if( .not.boxIsOrthorhombic ) then
1060	–	! calc the scaled coordinates.
1061	–
1062	–	scaled = matmul(HmatInv, d)
1063	–
1064	–	! wrap the scaled coordinates
1065	–
1066	–	scaled = scaled  - anint(scaled)
1067	–
1068	–
1069	–	! calc the wrapped real coordinates from the wrapped scaled
1070	–	! coordinates
1071	–
1072	–	d = matmul(Hmat,scaled)
1073	–
1074	–	else
1075	–	! calc the scaled coordinates.
1076	–
1077	–	do i = 1, 3
1078	–	scaled(i) = d(i) * HmatInv(i,i)
1079	–
1080	–	! wrap the scaled coordinates
1081	–
1082	–	scaled(i) = scaled(i) - anint(scaled(i))
1083	–
1084	–	! calc the wrapped real coordinates from the wrapped scaled
1085	–	! coordinates
1086	–
1087	–	d(i) = scaled(i)*Hmat(i,i)
1088	–	enddo
1089	–	endif
1090	–
1091	–	endif
1092	–
1093	–	r_sq = dot_product(d,d)
1094	–
1095	–	end subroutine get_interatomic_vector
1096	–
1097	–	subroutine zero_work_arrays()
1098	–
1099	–	#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1275
1276	<	q_group_Row = 0.0_dp
1277	<	q_group_Col = 0.0_dp
1278	<
1279	<	eFrame_Row = 0.0_dp
1280	<	eFrame_Col = 0.0_dp
1281	<
1282	<	A_Row = 0.0_dp
1283	<	A_Col = 0.0_dp
1284	<
1285	<	f_Row = 0.0_dp
1286	<	f_Col = 0.0_dp
1287	<	f_Temp = 0.0_dp
1288	<
1289	<	t_Row = 0.0_dp
1290	<	t_Col = 0.0_dp
1291	<	t_Temp = 0.0_dp
1292	<
1293	<	pot_Row = 0.0_dp
1294	<	pot_Col = 0.0_dp
1295	<	pot_Temp = 0.0_dp
1296	<
1297	<	rf_Row = 0.0_dp
1298	<	rf_Col = 0.0_dp
1299	<	rf_Temp = 0.0_dp
1300	<
1301	<	#endif
1302	<
1303	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1304	<	call clean_EAM()
1305	<	endif
1306	<
1307	<	rf = 0.0_dp
1308	<	tau_Temp = 0.0_dp
1309	<	virial_Temp = 0.0_dp
1310	<	end subroutine zero_work_arrays
1311	<
1312	<	function skipThisPair(atom1, atom2) result(skip_it)
1313	<	integer, intent(in) :: atom1
1314	<	integer, intent(in), optional :: atom2
1315	<	logical :: skip_it
1316	<	integer :: unique_id_1, unique_id_2
1317	<	integer :: me_i,me_j
1318	<	integer :: i
1319	<
1320	<	skip_it = .false.
1321	<
1322	<	!! there are a number of reasons to skip a pair or a particle
1323	<	!! mostly we do this to exclude atoms who are involved in short
1324	<	!! range interactions (bonds, bends, torsions), but we also need
1325	<	!! to exclude some overcounted interactions that result from
1326	<	!! the parallel decomposition
1327	<
1276	>	iHash = InteractionHash(me_i, me_j)
1277	>
1278	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1279	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1280	>	endif
1281	>
1282	>	end subroutine do_prepair
1283	>
1284	>
1285	>	subroutine do_preforce(nlocal,pot)
1286	>	integer :: nlocal
1287	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1288	>
1289	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1290	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1291	>	endif
1292	>
1293	>
1294	>	end subroutine do_preforce
1295	>
1296	>
1297	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1298	>
1299	>	real (kind = dp), dimension(3) :: q_i
1300	>	real (kind = dp), dimension(3) :: q_j
1301	>	real ( kind = dp ), intent(out) :: r_sq
1302	>	real( kind = dp ) :: d(3), scaled(3)
1303	>	integer i
1304	>
1305	>	d(1:3) = q_j(1:3) - q_i(1:3)
1306	>
1307	>	! Wrap back into periodic box if necessary
1308	>	if ( SIM_uses_PBC ) then
1309	>
1310	>	if( .not.boxIsOrthorhombic ) then
1311	>	! calc the scaled coordinates.
1312	>
1313	>	scaled = matmul(HmatInv, d)
1314	>
1315	>	! wrap the scaled coordinates
1316	>
1317	>	scaled = scaled  - anint(scaled)
1318	>
1319	>
1320	>	! calc the wrapped real coordinates from the wrapped scaled
1321	>	! coordinates
1322	>
1323	>	d = matmul(Hmat,scaled)
1324	>
1325	>	else
1326	>	! calc the scaled coordinates.
1327	>
1328	>	do i = 1, 3
1329	>	scaled(i) = d(i) * HmatInv(i,i)
1330	>
1331	>	! wrap the scaled coordinates
1332	>
1333	>	scaled(i) = scaled(i) - anint(scaled(i))
1334	>
1335	>	! calc the wrapped real coordinates from the wrapped scaled
1336	>	! coordinates
1337	>
1338	>	d(i) = scaled(i)*Hmat(i,i)
1339	>	enddo
1340	>	endif
1341	>
1342	>	endif
1343	>
1344	>	r_sq = dot_product(d,d)
1345	>
1346	>	end subroutine get_interatomic_vector
1347	>
1348	>	subroutine zero_work_arrays()
1349	>
1350		#ifdef IS_MPI
1351	<	!! in MPI, we have to look up the unique IDs for each atom
1352	<	unique_id_1 = AtomRowToGlobal(atom1)
1351	>
1352	>	q_Row = 0.0_dp
1353	>	q_Col = 0.0_dp
1354	>
1355	>	q_group_Row = 0.0_dp
1356	>	q_group_Col = 0.0_dp
1357	>
1358	>	eFrame_Row = 0.0_dp
1359	>	eFrame_Col = 0.0_dp
1360	>
1361	>	A_Row = 0.0_dp
1362	>	A_Col = 0.0_dp
1363	>
1364	>	f_Row = 0.0_dp
1365	>	f_Col = 0.0_dp
1366	>	f_Temp = 0.0_dp
1367	>
1368	>	t_Row = 0.0_dp
1369	>	t_Col = 0.0_dp
1370	>	t_Temp = 0.0_dp
1371	>
1372	>	pot_Row = 0.0_dp
1373	>	pot_Col = 0.0_dp
1374	>	pot_Temp = 0.0_dp
1375	>
1376	>	rf_Row = 0.0_dp
1377	>	rf_Col = 0.0_dp
1378	>	rf_Temp = 0.0_dp
1379	>
1380	>	#endif
1381	>
1382	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1383	>	call clean_EAM()
1384	>	endif
1385	>
1386	>	rf = 0.0_dp
1387	>	tau_Temp = 0.0_dp
1388	>	virial_Temp = 0.0_dp
1389	>	end subroutine zero_work_arrays
1390	>
1391	>	function skipThisPair(atom1, atom2) result(skip_it)
1392	>	integer, intent(in) :: atom1
1393	>	integer, intent(in), optional :: atom2
1394	>	logical :: skip_it
1395	>	integer :: unique_id_1, unique_id_2
1396	>	integer :: me_i,me_j
1397	>	integer :: i
1398	>
1399	>	skip_it = .false.
1400	>
1401	>	!! there are a number of reasons to skip a pair or a particle
1402	>	!! mostly we do this to exclude atoms who are involved in short
1403	>	!! range interactions (bonds, bends, torsions), but we also need
1404	>	!! to exclude some overcounted interactions that result from
1405	>	!! the parallel decomposition
1406	>
1407	>	#ifdef IS_MPI
1408	>	!! in MPI, we have to look up the unique IDs for each atom
1409	>	unique_id_1 = AtomRowToGlobal(atom1)
1410		#else
1411	<	!! in the normal loop, the atom numbers are unique
1412	<	unique_id_1 = atom1
1411	>	!! in the normal loop, the atom numbers are unique
1412	>	unique_id_1 = atom1
1413		#endif
1414	<
1415	<	!! We were called with only one atom, so just check the global exclude
1416	<	!! list for this atom
1417	<	if (.not. present(atom2)) then
1418	<	do i = 1, nExcludes_global
1419	<	if (excludesGlobal(i) == unique_id_1) then
1420	<	skip_it = .true.
1421	<	return
1422	<	end if
1423	<	end do
1424	<	return
1425	<	end if
1426	<
1414	>
1415	>	!! We were called with only one atom, so just check the global exclude
1416	>	!! list for this atom
1417	>	if (.not. present(atom2)) then
1418	>	do i = 1, nExcludes_global
1419	>	if (excludesGlobal(i) == unique_id_1) then
1420	>	skip_it = .true.
1421	>	return
1422	>	end if
1423	>	end do
1424	>	return
1425	>	end if
1426	>
1427		#ifdef IS_MPI
1428	<	unique_id_2 = AtomColToGlobal(atom2)
1428	>	unique_id_2 = AtomColToGlobal(atom2)
1429		#else
1430	<	unique_id_2 = atom2
1430	>	unique_id_2 = atom2
1431		#endif
1432	<
1432	>
1433		#ifdef IS_MPI
1434	<	!! this situation should only arise in MPI simulations
1435	<	if (unique_id_1 == unique_id_2) then
1436	<	skip_it = .true.
1437	<	return
1438	<	end if
1439	<
1440	<	!! this prevents us from doing the pair on multiple processors
1441	<	if (unique_id_1 < unique_id_2) then
1442	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1443	<	skip_it = .true.
1444	<	return
1445	<	endif
1446	<	else
1447	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1448	<	skip_it = .true.
1449	<	return
1450	<	endif
1451	<	endif
1434	>	!! this situation should only arise in MPI simulations
1435	>	if (unique_id_1 == unique_id_2) then
1436	>	skip_it = .true.
1437	>	return
1438	>	end if
1439	>
1440	>	!! this prevents us from doing the pair on multiple processors
1441	>	if (unique_id_1 < unique_id_2) then
1442	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1443	>	skip_it = .true.
1444	>	return
1445	>	endif
1446	>	else
1447	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1448	>	skip_it = .true.
1449	>	return
1450	>	endif
1451	>	endif
1452		#endif
1453	<
1454	<	!! the rest of these situations can happen in all simulations:
1455	<	do i = 1, nExcludes_global
1456	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1457	<	(excludesGlobal(i) == unique_id_2)) then
1458	<	skip_it = .true.
1459	<	return
1460	<	endif
1461	<	enddo
1462	<
1463	<	do i = 1, nSkipsForAtom(atom1)
1464	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1465	<	skip_it = .true.
1466	<	return
1467	<	endif
1468	<	end do
1469	<
1470	<	return
1471	<	end function skipThisPair
1472	<
1473	<	function FF_UsesDirectionalAtoms() result(doesit)
1474	<	logical :: doesit
1475	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1476	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1477	<	end function FF_UsesDirectionalAtoms
1478	<
1479	<	function FF_RequiresPrepairCalc() result(doesit)
1480	<	logical :: doesit
1481	<	doesit = FF_uses_EAM
1482	<	end function FF_RequiresPrepairCalc
1483	<
1484	<	function FF_RequiresPostpairCalc() result(doesit)
1485	<	logical :: doesit
1486	<	doesit = FF_uses_RF
1487	<	end function FF_RequiresPostpairCalc
1237	<
1453	>
1454	>	!! the rest of these situations can happen in all simulations:
1455	>	do i = 1, nExcludes_global
1456	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1457	>	(excludesGlobal(i) == unique_id_2)) then
1458	>	skip_it = .true.
1459	>	return
1460	>	endif
1461	>	enddo
1462	>
1463	>	do i = 1, nSkipsForAtom(atom1)
1464	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1465	>	skip_it = .true.
1466	>	return
1467	>	endif
1468	>	end do
1469	>
1470	>	return
1471	>	end function skipThisPair
1472	>
1473	>	function FF_UsesDirectionalAtoms() result(doesit)
1474	>	logical :: doesit
1475	>	doesit = FF_uses_DirectionalAtoms
1476	>	end function FF_UsesDirectionalAtoms
1477	>
1478	>	function FF_RequiresPrepairCalc() result(doesit)
1479	>	logical :: doesit
1480	>	doesit = FF_uses_EAM
1481	>	end function FF_RequiresPrepairCalc
1482	>
1483	>	function FF_RequiresPostpairCalc() result(doesit)
1484	>	logical :: doesit
1485	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1486	>	end function FF_RequiresPostpairCalc
1487	>
1488		#ifdef PROFILE
1489	<	function getforcetime() result(totalforcetime)
1490	<	real(kind=dp) :: totalforcetime
1491	<	totalforcetime = forcetime
1492	<	end function getforcetime
1489	>	function getforcetime() result(totalforcetime)
1490	>	real(kind=dp) :: totalforcetime
1491	>	totalforcetime = forcetime
1492	>	end function getforcetime
1493		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1494
1495	<	subroutine add_stress_tensor(dpair, fpair)
1496	<
1497	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1498	<
1499	<	! because the d vector is the rj - ri vector, and
1500	<	! because fx, fy, fz are the force on atom i, we need a
1501	<	! negative sign here:
1502	<
1503	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1504	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1505	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1506	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1507	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1508	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1509	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1510	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1511	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1512	<
1513	<	virial_Temp = virial_Temp + &
1514	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1515	<
1516	<	end subroutine add_stress_tensor
1517	<
1495	>	!! This cleans componets of force arrays belonging only to fortran
1496	>
1497	>	subroutine add_stress_tensor(dpair, fpair)
1498	>
1499	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1500	>
1501	>	! because the d vector is the rj - ri vector, and
1502	>	! because fx, fy, fz are the force on atom i, we need a
1503	>	! negative sign here:
1504	>
1505	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1506	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1507	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1508	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1509	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1510	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1511	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1512	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1513	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1514	>
1515	>	virial_Temp = virial_Temp + &
1516	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1517	>
1518	>	end subroutine add_stress_tensor
1519	>
1520		end module doForces

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