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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2277 by chrisfen, Fri Aug 26 21:30:41 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
48	>	!! @version $Id: doForces.F90,v 1.32 2005-08-26 21:30:30 chrisfen Exp $, $Date: 2005-08-26 21:30:30 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $
49
50
51		module doForces
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
80	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>
89		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
90		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
91		logical, save :: FF_uses_GayBerne
92		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
93		logical, save :: FF_uses_RF
94
95		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_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
96		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
97		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
114	–	logical, save :: SIM_uses_molecular_cutoffs
101
116	–	real(kind=dp), save :: rlist, rlistsq
117	–
102		public :: init_FF
103	+	public :: setDefaultCutoffs
104		public :: do_force_loop
105	<	public :: setRlistDF
105	>	public :: createInteractionHash
106	>	public :: createGtypeCutoffMap
107	>	public :: getStickyCut
108	>	public :: getStickyPowerCut
109	>	public :: getGayBerneCut
110	>	public :: getEAMCut
111	>	public :: getShapeCut
112
113		#ifdef PROFILE
114		public :: getforcetime
#	Line 125 | Line 116 | module doForces
116		real :: forceTimeInitial, forceTimeFinal
117		integer :: nLoops
118		#endif
119	+
120	+	!! Variables for cutoff mapping and interaction mapping
121	+	! Bit hash to determine pair-pair interactions.
122	+	integer, dimension(:,:), allocatable :: InteractionHash
123	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
124	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
125	+	integer, dimension(:), allocatable :: groupToGtype
126	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
127	+	type ::gtypeCutoffs
128	+	real(kind=dp) :: rcut
129	+	real(kind=dp) :: rcutsq
130	+	real(kind=dp) :: rlistsq
131	+	end type gtypeCutoffs
132	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
133
134	<	type :: Properties
135	<	logical :: is_Directional   = .false.
136	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
142	<
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
144	<
134	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
135	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
136	>
137		contains
138
139	<	subroutine setRlistDF( this_rlist )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
139	>	subroutine createInteractionHash(status)
140		integer :: nAtypes
141	<	integer :: status
141	>	integer, intent(out) :: status
142		integer :: i
143	<	logical :: thisProperty
144	<	real (kind=DP) :: thisDPproperty
143	>	integer :: j
144	>	integer :: iHash
145	>	!! Test Types
146	>	logical :: i_is_LJ
147	>	logical :: i_is_Elect
148	>	logical :: i_is_Sticky
149	>	logical :: i_is_StickyP
150	>	logical :: i_is_GB
151	>	logical :: i_is_EAM
152	>	logical :: i_is_Shape
153	>	logical :: j_is_LJ
154	>	logical :: j_is_Elect
155	>	logical :: j_is_Sticky
156	>	logical :: j_is_StickyP
157	>	logical :: j_is_GB
158	>	logical :: j_is_EAM
159	>	logical :: j_is_Shape
160	>	real(kind=dp) :: myRcut
161
162	<	status = 0
162	>	status = 0
163
164	+	if (.not. associated(atypes)) then
165	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
166	+	status = -1
167	+	return
168	+	endif
169	+
170		nAtypes = getSize(atypes)
171	<
171	>
172		if (nAtypes == 0) then
173		status = -1
174		return
175		end if
176	<
177	<	if (.not. allocated(PropertyMap)) then
178	<	allocate(PropertyMap(nAtypes))
176	>
177	>	if (.not. allocated(InteractionHash)) then
178	>	allocate(InteractionHash(nAtypes,nAtypes))
179		endif
180
181	+	if (.not. allocated(atypeMaxCutoff)) then
182	+	allocate(atypeMaxCutoff(nAtypes))
183	+	endif
184	+
185		do i = 1, nAtypes
186	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
187	<	PropertyMap(i)%is_Directional = thisProperty
186	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
187	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
188	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
189	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
190	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
191	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
192	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
193
194	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
186	<	PropertyMap(i)%is_Electrostatic = thisProperty
194	>	do j = i, nAtypes
195
196	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
197	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
196	>	iHash = 0
197	>	myRcut = 0.0_dp
198
199	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
200	<	PropertyMap(i)%is_Quadrupole = thisProperty
199	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
200	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
201	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
202	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
203	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
204	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
205	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
206
207	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
208	<	PropertyMap(i)%is_Sticky = thisProperty
209	<
210	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
211	<	PropertyMap(i)%is_GayBerne = thisProperty
212	<
213	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
214	<	PropertyMap(i)%is_EAM = thisProperty
207	>	if (i_is_LJ .and. j_is_LJ) then
208	>	iHash = ior(iHash, LJ_PAIR)
209	>	endif
210	>
211	>	if (i_is_Elect .and. j_is_Elect) then
212	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
213	>	endif
214	>
215	>	if (i_is_Sticky .and. j_is_Sticky) then
216	>	iHash = ior(iHash, STICKY_PAIR)
217	>	endif
218
219	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
220	<	PropertyMap(i)%is_Shape = thisProperty
219	>	if (i_is_StickyP .and. j_is_StickyP) then
220	>	iHash = ior(iHash, STICKYPOWER_PAIR)
221	>	endif
222
223	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
224	<	PropertyMap(i)%is_FLARB = thisProperty
223	>	if (i_is_EAM .and. j_is_EAM) then
224	>	iHash = ior(iHash, EAM_PAIR)
225	>	endif
226	>
227	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
228	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
229	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
230	>
231	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
232	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
233	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
234	>
235	>
236	>	InteractionHash(i,j) = iHash
237	>	InteractionHash(j,i) = iHash
238	>
239	>	end do
240	>
241		end do
242
243	<	havePropertyMap = .true.
243	>	haveInteractionHash = .true.
244	>	end subroutine createInteractionHash
245
246	<	end subroutine createPropertyMap
246	>	subroutine createGtypeCutoffMap(stat)
247
248	+	integer, intent(out), optional :: stat
249	+	logical :: i_is_LJ
250	+	logical :: i_is_Elect
251	+	logical :: i_is_Sticky
252	+	logical :: i_is_StickyP
253	+	logical :: i_is_GB
254	+	logical :: i_is_EAM
255	+	logical :: i_is_Shape
256	+
257	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
258	+	integer :: n_in_i
259	+	real(kind=dp):: thisSigma, bigSigma, thisRcut
260	+	real(kind=dp) :: biggestAtypeCutoff
261	+
262	+	stat = 0
263	+	if (.not. haveInteractionHash) then
264	+	call createInteractionHash(myStatus)
265	+	if (myStatus .ne. 0) then
266	+	write(default_error, *) 'createInteractionHash failed in doForces!'
267	+	stat = -1
268	+	return
269	+	endif
270	+	endif
271	+
272	+	nAtypes = getSize(atypes)
273	+
274	+	do i = 1, nAtypes
275	+	if (SimHasAtype(i)) then
276	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
277	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
278	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
279	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
280	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
281	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
282	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
283	+
284	+	if (i_is_LJ) then
285	+	thisRcut = getSigma(i) * 2.5_dp
286	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
287	+	endif
288	+	if (i_is_Elect) then
289	+	thisRcut = defaultRcut
290	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
291	+	endif
292	+	if (i_is_Sticky) then
293	+	thisRcut = getStickyCut(i)
294	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	+	endif
296	+	if (i_is_StickyP) then
297	+	thisRcut = getStickyPowerCut(i)
298	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	+	endif
300	+	if (i_is_GB) then
301	+	thisRcut = getGayBerneCut(i)
302	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	+	endif
304	+	if (i_is_EAM) then
305	+	thisRcut = getEAMCut(i)
306	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	+	endif
308	+	if (i_is_Shape) then
309	+	thisRcut = getShapeCut(i)
310	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	+	endif
312	+
313	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
314	+	biggestAtypeCutoff = atypeMaxCutoff(i)
315	+	endif
316	+	endif
317	+	enddo
318	+
319	+	istart = 1
320	+	#ifdef IS_MPI
321	+	iend = nGroupsInRow
322	+	#else
323	+	iend = nGroups
324	+	#endif
325	+	outer: do i = istart, iend
326	+
327	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
328	+
329	+	#ifdef IS_MPI
330	+	jstart = 1
331	+	jend = nGroupsInCol
332	+	#else
333	+	jstart = i+1
334	+	jend = nGroups
335	+	#endif
336	+
337	+
338	+
339	+
340	+
341	+
342	+	enddo outer
343	+
344	+	haveGtypeCutoffMap = .true.
345	+	end subroutine createGtypeCutoffMap
346	+
347	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
348	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
349	+	integer, intent(in) :: cutPolicy
350	+
351	+	defaultRcut = defRcut
352	+	defaultRsw = defRsw
353	+	defaultRlist = defRlist
354	+	cutoffPolicy = cutPolicy
355	+	end subroutine setDefaultCutoffs
356	+
357	+	subroutine setCutoffPolicy(cutPolicy)
358	+
359	+	integer, intent(in) :: cutPolicy
360	+	cutoffPolicy = cutPolicy
361	+	call createGtypeCutoffMap()
362	+
363	+	end subroutine setCutoffPolicy
364	+
365	+
366		subroutine setSimVariables()
367		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
219	–	SIM_uses_LennardJones = SimUsesLennardJones()
220	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
221	–	SIM_uses_Charges = SimUsesCharges()
222	–	SIM_uses_Dipoles = SimUsesDipoles()
223	–	SIM_uses_Sticky = SimUsesSticky()
224	–	SIM_uses_GayBerne = SimUsesGayBerne()
368		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
369		SIM_uses_RF = SimUsesRF()
370		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
371		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 382 | contains
382		integer :: myStatus
383
384		error = 0
244	–
245	–	if (.not. havePropertyMap) then
385
386	<	myStatus = 0
387	<
388	<	call createPropertyMap(myStatus)
386	>	if (.not. haveInteractionHash) then
387	>	myStatus = 0
388	>	call createInteractionHash(myStatus)
389	>	if (myStatus .ne. 0) then
390	>	write(default_error, *) 'createInteractionHash failed in doForces!'
391	>	error = -1
392	>	return
393	>	endif
394	>	endif
395
396	+	if (.not. haveGtypeCutoffMap) then
397	+	myStatus = 0
398	+	call createGtypeCutoffMap(myStatus)
399		if (myStatus .ne. 0) then
400	<	write(default_error, *) 'createPropertyMap failed in doForces!'
400	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
401		error = -1
402		return
403		endif
#	Line 286 | Line 434 | contains
434		#endif
435		return
436		end subroutine doReadyCheck
289	–
437
438	+
439		subroutine init_FF(use_RF_c, thisStat)
440
441		logical, intent(in) :: use_RF_c
#	Line 302 | Line 450 | contains
450
451		!! Fortran's version of a cast:
452		FF_uses_RF = use_RF_c
453	<
453	>
454		!! init_FF is called *after* all of the atom types have been
455		!! defined in atype_module using the new_atype subroutine.
456		!!
457		!! this will scan through the known atypes and figure out what
458		!! interactions are used by the force field.
459	<
459	>
460		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
461		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
462		FF_uses_GayBerne = .false.
463		FF_uses_EAM = .false.
464	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
464	>
465		call getMatchingElementList(atypes, "is_Directional", .true., &
466		nMatches, MatchList)
467		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
468
327	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
328	–	nMatches, MatchList)
329	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
330	–
331	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332	–	nMatches, MatchList)
333	–	if (nMatches .gt. 0) then
334	–	FF_uses_Electrostatics = .true.
335	–	endif
336	–
337	–	call getMatchingElementList(atypes, "is_Charge", .true., &
338	–	nMatches, MatchList)
339	–	if (nMatches .gt. 0) then
340	–	FF_uses_Charges = .true.
341	–	FF_uses_Electrostatics = .true.
342	–	endif
343	–
469		call getMatchingElementList(atypes, "is_Dipole", .true., &
470		nMatches, MatchList)
471	<	if (nMatches .gt. 0) then
347	<	FF_uses_Dipoles = .true.
348	<	FF_uses_Electrostatics = .true.
349	<	FF_uses_DirectionalAtoms = .true.
350	<	endif
351	<
352	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353	<	nMatches, MatchList)
354	<	if (nMatches .gt. 0) then
355	<	FF_uses_Quadrupoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
471	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
472
360	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	–	MatchList)
362	–	if (nMatches .gt. 0) then
363	–	FF_uses_Sticky = .true.
364	–	FF_uses_DirectionalAtoms = .true.
365	–	endif
366	–
473		call getMatchingElementList(atypes, "is_GayBerne", .true., &
474		nMatches, MatchList)
475	<	if (nMatches .gt. 0) then
476	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
475	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
476	>
477		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
478		if (nMatches .gt. 0) FF_uses_EAM = .true.
376	–
377	–	call getMatchingElementList(atypes, "is_Shape", .true., &
378	–	nMatches, MatchList)
379	–	if (nMatches .gt. 0) then
380	–	FF_uses_Shapes = .true.
381	–	FF_uses_DirectionalAtoms = .true.
382	–	endif
479
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
480
388	–	!! Assume sanity (for the sake of argument)
481		haveSaneForceField = .true.
482	<
482	>
483		!! check to make sure the FF_uses_RF setting makes sense
484	<
485	<	if (FF_uses_dipoles) then
484	>
485	>	if (FF_uses_Dipoles) then
486		if (FF_uses_RF) then
487		dielect = getDielect()
488		call initialize_rf(dielect)
#	Line 402 | Line 494 | contains
494		haveSaneForceField = .false.
495		return
496		endif
497	<	endif
497	>	endif
498
407	–	!sticky module does not contain check_sticky_FF anymore
408	–	!if (FF_uses_sticky) then
409	–	!   call check_sticky_FF(my_status)
410	–	!   if (my_status /= 0) then
411	–	!      thisStat = -1
412	–	!      haveSaneForceField = .false.
413	–	!      return
414	–	!   end if
415	–	!endif
416	–
499		if (FF_uses_EAM) then
500	<	call init_EAM_FF(my_status)
500	>	call init_EAM_FF(my_status)
501		if (my_status /= 0) then
502		write(default_error, *) "init_EAM_FF returned a bad status"
503		thisStat = -1
#	Line 433 | Line 515 | contains
515		endif
516		endif
517
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
518		if (.not. haveNeighborList) then
519		!! Create neighbor lists
520		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 524 | contains
524		return
525		endif
526		haveNeighborList = .true.
527	<	endif
528	<
527	>	endif
528	>
529		end subroutine init_FF
451	–
530
531	+
532		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
533		!------------------------------------------------------------->
534		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 578 | contains
578		integer :: localError
579		integer :: propPack_i, propPack_j
580		integer :: loopStart, loopEnd, loop
581	<
581	>	integer :: iHash
582		real(kind=dp) :: listSkin = 1.0
583	<
583	>
584		!! initialize local variables
585	<
585	>
586		#ifdef IS_MPI
587		pot_local = 0.0_dp
588		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 592 | contains
592		#else
593		natoms = nlocal
594		#endif
595	<
595	>
596		call doReadyCheck(localError)
597		if ( localError .ne. 0 ) then
598		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 600 | contains
600		return
601		end if
602		call zero_work_arrays()
603	<
603	>
604		do_pot = do_pot_c
605		do_stress = do_stress_c
606	<
606	>
607		! Gather all information needed by all force loops:
608	<
608	>
609		#ifdef IS_MPI
610	<
610	>
611		call gather(q, q_Row, plan_atom_row_3d)
612		call gather(q, q_Col, plan_atom_col_3d)
613
614		call gather(q_group, q_group_Row, plan_group_row_3d)
615		call gather(q_group, q_group_Col, plan_group_col_3d)
616	<
616	>
617		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
618		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
619		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
620	<
620	>
621		call gather(A, A_Row, plan_atom_row_rotation)
622		call gather(A, A_Col, plan_atom_col_rotation)
623		endif
624	<
624	>
625		#endif
626	<
626	>
627		!! Begin force loop timing:
628		#ifdef PROFILE
629		call cpu_time(forceTimeInitial)
630		nloops = nloops + 1
631		#endif
632	<
632	>
633		loopEnd = PAIR_LOOP
634		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
635		loopStart = PREPAIR_LOOP
#	Line 565 | Line 644 | contains
644		if (loop .eq. loopStart) then
645		#ifdef IS_MPI
646		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
647	<	update_nlist)
647	>	update_nlist)
648		#else
649		call checkNeighborList(nGroups, q_group, listSkin, &
650	<	update_nlist)
650	>	update_nlist)
651		#endif
652		endif
653	<
653	>
654		if (update_nlist) then
655		!! save current configuration and construct neighbor list
656		#ifdef IS_MPI
#	Line 582 | Line 661 | contains
661		neighborListSize = size(list)
662		nlist = 0
663		endif
664	<
664	>
665		istart = 1
666		#ifdef IS_MPI
667		iend = nGroupsInRow
#	Line 592 | Line 671 | contains
671		outer: do i = istart, iend
672
673		if (update_nlist) point(i) = nlist + 1
674	<
674	>
675		n_in_i = groupStartRow(i+1) - groupStartRow(i)
676	<
676	>
677		if (update_nlist) then
678		#ifdef IS_MPI
679		jstart = 1
#	Line 609 | Line 688 | contains
688		! make sure group i has neighbors
689		if (jstart .gt. jend) cycle outer
690		endif
691	<
691	>
692		do jnab = jstart, jend
693		if (update_nlist) then
694		j = jnab
#	Line 618 | Line 697 | contains
697		endif
698
699		#ifdef IS_MPI
700	+	me_j = atid_col(j)
701		call get_interatomic_vector(q_group_Row(:,i), &
702		q_group_Col(:,j), d_grp, rgrpsq)
703		#else
704	+	me_j = atid(j)
705		call get_interatomic_vector(q_group(:,i), &
706		q_group(:,j), d_grp, rgrpsq)
707		#endif
708
709	<	if (rgrpsq < rlistsq) then
709	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
710		if (update_nlist) then
711		nlist = nlist + 1
712	<
712	>
713		if (nlist > neighborListSize) then
714		#ifdef IS_MPI
715		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 723 | contains
723		end if
724		neighborListSize = size(list)
725		endif
726	<
726	>
727		list(nlist) = j
728		endif
729	<
729	>
730		if (loop .eq. PAIR_LOOP) then
731		vij = 0.0d0
732		fij(1:3) = 0.0d0
733		endif
734	<
734	>
735		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
736		in_switching_region)
737	<
737	>
738		n_in_j = groupStartCol(j+1) - groupStartCol(j)
739	<
739	>
740		do ia = groupStartRow(i), groupStartRow(i+1)-1
741	<
741	>
742		atom1 = groupListRow(ia)
743	<
743	>
744		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
745	<
745	>
746		atom2 = groupListCol(jb)
747	<
747	>
748		if (skipThisPair(atom1, atom2)) cycle inner
749
750		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 786 | contains
786		endif
787		enddo inner
788		enddo
789	<
789	>
790		if (loop .eq. PAIR_LOOP) then
791		if (in_switching_region) then
792		swderiv = vij*dswdr/rgrp
793		fij(1) = fij(1) + swderiv*d_grp(1)
794		fij(2) = fij(2) + swderiv*d_grp(2)
795		fij(3) = fij(3) + swderiv*d_grp(3)
796	<
796	>
797		do ia=groupStartRow(i), groupStartRow(i+1)-1
798		atom1=groupListRow(ia)
799		mf = mfactRow(atom1)
#	Line 726 | Line 807 | contains
807		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
808		#endif
809		enddo
810	<
810	>
811		do jb=groupStartCol(j), groupStartCol(j+1)-1
812		atom2=groupListCol(jb)
813		mf = mfactCol(atom2)
#	Line 741 | Line 822 | contains
822		#endif
823		enddo
824		endif
825	<
825	>
826		if (do_stress) call add_stress_tensor(d_grp, fij)
827		endif
828		end if
829		enddo
830		enddo outer
831	<
831	>
832		if (update_nlist) then
833		#ifdef IS_MPI
834		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 842 | contains
842		update_nlist = .false.
843		endif
844		endif
845	<
845	>
846		if (loop .eq. PREPAIR_LOOP) then
847		call do_preforce(nlocal, pot)
848		endif
849	<
849	>
850		enddo
851	<
851	>
852		!! Do timing
853		#ifdef PROFILE
854		call cpu_time(forceTimeFinal)
855		forceTime = forceTime + forceTimeFinal - forceTimeInitial
856		#endif
857	<
857	>
858		#ifdef IS_MPI
859		!!distribute forces
860	<
860	>
861		f_temp = 0.0_dp
862		call scatter(f_Row,f_temp,plan_atom_row_3d)
863		do i = 1,nlocal
864		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
865		end do
866	<
866	>
867		f_temp = 0.0_dp
868		call scatter(f_Col,f_temp,plan_atom_col_3d)
869		do i = 1,nlocal
870		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
871		end do
872	<
872	>
873		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
874		t_temp = 0.0_dp
875		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 878 | contains
878		end do
879		t_temp = 0.0_dp
880		call scatter(t_Col,t_temp,plan_atom_col_3d)
881	<
881	>
882		do i = 1,nlocal
883		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
884		end do
885		endif
886	<
886	>
887		if (do_pot) then
888		! scatter/gather pot_row into the members of my column
889		call scatter(pot_Row, pot_Temp, plan_atom_row)
890	<
890	>
891		! scatter/gather pot_local into all other procs
892		! add resultant to get total pot
893		do i = 1, nlocal
894		pot_local = pot_local + pot_Temp(i)
895		enddo
896	<
896	>
897		pot_Temp = 0.0_DP
898	<
898	>
899		call scatter(pot_Col, pot_Temp, plan_atom_col)
900		do i = 1, nlocal
901		pot_local = pot_local + pot_Temp(i)
902		enddo
903	<
903	>
904		endif
905		#endif
906	<
906	>
907		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
908	<
908	>
909		if (FF_uses_RF .and. SIM_uses_RF) then
910	<
910	>
911		#ifdef IS_MPI
912		call scatter(rf_Row,rf,plan_atom_row_3d)
913		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 915 | contains
915		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
916		end do
917		#endif
918	<
918	>
919		do i = 1, nLocal
920	<
920	>
921		rfpot = 0.0_DP
922		#ifdef IS_MPI
923		me_i = atid_row(i)
924		#else
925		me_i = atid(i)
926		#endif
927	+	iHash = InteractionHash(me_i,me_j)
928
929	<	if (PropertyMap(me_i)%is_Dipole) then
930	<
929	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
930	>
931		mu_i = getDipoleMoment(me_i)
932	<
932	>
933		!! The reaction field needs to include a self contribution
934		!! to the field:
935		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 940 | contains
940		pot_local = pot_local + rfpot
941		#else
942		pot = pot + rfpot
943	<
943	>
944		#endif
945	<	endif
945	>	endif
946		enddo
947		endif
948		endif
949	<
950	<
949	>
950	>
951		#ifdef IS_MPI
952	<
952	>
953		if (do_pot) then
954		pot = pot + pot_local
955		!! we assume the c code will do the allreduce to get the total potential
956		!! we could do it right here if we needed to...
957		endif
958	<
958	>
959		if (do_stress) then
960		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
961		mpi_comm_world,mpi_err)
962		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
963		mpi_comm_world,mpi_err)
964		endif
965	<
965	>
966		#else
967	<
967	>
968		if (do_stress) then
969		tau = tau_Temp
970		virial = virial_Temp
971		endif
972	<
972	>
973		#endif
974	<
974	>
975		end subroutine do_force_loop
976	<
976	>
977		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
978		eFrame, A, f, t, pot, vpair, fpair)
979
#	Line 908 | Line 990 | contains
990		real ( kind = dp ), intent(inout) :: rijsq
991		real ( kind = dp )                :: r
992		real ( kind = dp ), intent(inout) :: d(3)
993	+	real ( kind = dp ) :: ebalance
994		integer :: me_i, me_j
995
996	+	integer :: iHash
997	+
998		r = sqrt(rijsq)
999		vpair = 0.0d0
1000		fpair(1:3) = 0.0d0
#	Line 922 | Line 1007 | contains
1007		me_j = atid(j)
1008		#endif
1009
1010	<	!    write(*,*) i, j, me_i, me_j
1011	<
1012	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1013	<
929	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
930	<	PropertyMap(me_j)%is_LennardJones ) then
931	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932	<	endif
933	<
1010	>	iHash = InteractionHash(me_i, me_j)
1011	>
1012	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1013	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1014		endif
1015	<
1016	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1017	<
1018	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
939	<	PropertyMap(me_j)%is_Electrostatic) then
940	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941	<	pot, eFrame, f, t, do_pot)
942	<	endif
943	<
944	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	<	if ( PropertyMap(me_i)%is_Dipole .and. &
946	<	PropertyMap(me_j)%is_Dipole) then
947	<	if (FF_uses_RF .and. SIM_uses_RF) then
948	<	call accumulate_rf(i, j, r, eFrame, sw)
949	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	<	endif
951	<	endif
952	<	endif
953	<	endif
1015	>
1016	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1017	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1018	>	pot, eFrame, f, t, do_pot)
1019
1020	+	if (FF_uses_RF .and. SIM_uses_RF) then
1021
1022	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1023	<
1024	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
1022	>	! CHECK ME (RF needs to know about all electrostatic types)
1023	>	call accumulate_rf(i, j, r, eFrame, sw)
1024	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1025		endif
1026	<
1026	>
1027		endif
1028
1029	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1030	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031	+	pot, A, f, t, do_pot)
1032	+	endif
1033
1034	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1035	<
1036	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
970	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
971	<	pot, A, f, t, do_pot)
972	<	endif
973	<
1034	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1035	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036	>	pot, A, f, t, do_pot)
1037		endif
1038	+
1039	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1040	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1041	+	pot, A, f, t, do_pot)
1042	+	endif
1043
1044	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1045	<
1046	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980	<	do_pot)
981	<	endif
982	<
1044	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1045	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1046	>	!           pot, A, f, t, do_pot)
1047		endif
1048
1049	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1050	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1051	+	do_pot)
1052	+	endif
1053
1054	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1054	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1055	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1056	>	pot, A, f, t, do_pot)
1057	>	endif
1058
1059	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1060	<	if ( PropertyMap(me_i)%is_Shape .and. &
1061	<	PropertyMap(me_j)%is_Shape ) then
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<
1059	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1060	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1061	>	pot, A, f, t, do_pot)
1062		endif
1063
1064		end subroutine do_pair
#	Line 999 | Line 1066 | contains
1066		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1067		do_pot, do_stress, eFrame, A, f, t, pot)
1068
1069	<	real( kind = dp ) :: pot, sw
1070	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1071	<	real (kind=dp), dimension(9,nLocal) :: A
1072	<	real (kind=dp), dimension(3,nLocal) :: f
1073	<	real (kind=dp), dimension(3,nLocal) :: t
1007	<
1008	<	logical, intent(inout) :: do_pot, do_stress
1009	<	integer, intent(in) :: i, j
1010	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1011	<	real ( kind = dp )                :: r, rc
1012	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1013	<
1014	<	logical :: is_EAM_i, is_EAM_j
1015	<
1016	<	integer :: me_i, me_j
1017	<
1069	>	real( kind = dp ) :: pot, sw
1070	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1071	>	real (kind=dp), dimension(9,nLocal) :: A
1072	>	real (kind=dp), dimension(3,nLocal) :: f
1073	>	real (kind=dp), dimension(3,nLocal) :: t
1074
1075	<	r = sqrt(rijsq)
1076	<	if (SIM_uses_molecular_cutoffs) then
1077	<	rc = sqrt(rcijsq)
1078	<	else
1079	<	rc = r
1024	<	endif
1025	<
1075	>	logical, intent(inout) :: do_pot, do_stress
1076	>	integer, intent(in) :: i, j
1077	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1078	>	real ( kind = dp )                :: r, rc
1079	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1080
1081	+	integer :: me_i, me_j, iHash
1082	+
1083		#ifdef IS_MPI
1084	<	me_i = atid_row(i)
1085	<	me_j = atid_col(j)
1084	>	me_i = atid_row(i)
1085	>	me_j = atid_col(j)
1086		#else
1087	<	me_i = atid(i)
1088	<	me_j = atid(j)
1087	>	me_i = atid(i)
1088	>	me_j = atid(j)
1089		#endif
1090	<
1091	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1092	<
1093	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1094	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1095	<
1096	<	endif
1097	<
1098	<	end subroutine do_prepair
1099	<
1100	<
1101	<	subroutine do_preforce(nlocal,pot)
1102	<	integer :: nlocal
1103	<	real( kind = dp ) :: pot
1104	<
1105	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1106	<	call calc_EAM_preforce_Frho(nlocal,pot)
1107	<	endif
1108	<
1109	<
1110	<	end subroutine do_preforce
1111	<
1112	<
1113	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1114	<
1115	<	real (kind = dp), dimension(3) :: q_i
1116	<	real (kind = dp), dimension(3) :: q_j
1117	<	real ( kind = dp ), intent(out) :: r_sq
1118	<	real( kind = dp ) :: d(3), scaled(3)
1119	<	integer i
1120	<
1121	<	d(1:3) = q_j(1:3) - q_i(1:3)
1122	<
1123	<	! Wrap back into periodic box if necessary
1124	<	if ( SIM_uses_PBC ) then
1125	<
1126	<	if( .not.boxIsOrthorhombic ) then
1127	<	! calc the scaled coordinates.
1128	<
1129	<	scaled = matmul(HmatInv, d)
1130	<
1131	<	! wrap the scaled coordinates
1132	<
1133	<	scaled = scaled  - anint(scaled)
1134	<
1135	<
1136	<	! calc the wrapped real coordinates from the wrapped scaled
1137	<	! coordinates
1138	<
1139	<	d = matmul(Hmat,scaled)
1140	<
1141	<	else
1142	<	! calc the scaled coordinates.
1143	<
1144	<	do i = 1, 3
1145	<	scaled(i) = d(i) * HmatInv(i,i)
1146	<
1147	<	! wrap the scaled coordinates
1148	<
1149	<	scaled(i) = scaled(i) - anint(scaled(i))
1150	<
1151	<	! calc the wrapped real coordinates from the wrapped scaled
1152	<	! coordinates
1153	<
1154	<	d(i) = scaled(i)*Hmat(i,i)
1155	<	enddo
1156	<	endif
1157	<
1158	<	endif
1159	<
1160	<	r_sq = dot_product(d,d)
1161	<
1162	<	end subroutine get_interatomic_vector
1163	<
1164	<	subroutine zero_work_arrays()
1109	<
1090	>
1091	>	iHash = InteractionHash(me_i, me_j)
1092	>
1093	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1094	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1095	>	endif
1096	>
1097	>	end subroutine do_prepair
1098	>
1099	>
1100	>	subroutine do_preforce(nlocal,pot)
1101	>	integer :: nlocal
1102	>	real( kind = dp ) :: pot
1103	>
1104	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1105	>	call calc_EAM_preforce_Frho(nlocal,pot)
1106	>	endif
1107	>
1108	>
1109	>	end subroutine do_preforce
1110	>
1111	>
1112	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1113	>
1114	>	real (kind = dp), dimension(3) :: q_i
1115	>	real (kind = dp), dimension(3) :: q_j
1116	>	real ( kind = dp ), intent(out) :: r_sq
1117	>	real( kind = dp ) :: d(3), scaled(3)
1118	>	integer i
1119	>
1120	>	d(1:3) = q_j(1:3) - q_i(1:3)
1121	>
1122	>	! Wrap back into periodic box if necessary
1123	>	if ( SIM_uses_PBC ) then
1124	>
1125	>	if( .not.boxIsOrthorhombic ) then
1126	>	! calc the scaled coordinates.
1127	>
1128	>	scaled = matmul(HmatInv, d)
1129	>
1130	>	! wrap the scaled coordinates
1131	>
1132	>	scaled = scaled  - anint(scaled)
1133	>
1134	>
1135	>	! calc the wrapped real coordinates from the wrapped scaled
1136	>	! coordinates
1137	>
1138	>	d = matmul(Hmat,scaled)
1139	>
1140	>	else
1141	>	! calc the scaled coordinates.
1142	>
1143	>	do i = 1, 3
1144	>	scaled(i) = d(i) * HmatInv(i,i)
1145	>
1146	>	! wrap the scaled coordinates
1147	>
1148	>	scaled(i) = scaled(i) - anint(scaled(i))
1149	>
1150	>	! calc the wrapped real coordinates from the wrapped scaled
1151	>	! coordinates
1152	>
1153	>	d(i) = scaled(i)*Hmat(i,i)
1154	>	enddo
1155	>	endif
1156	>
1157	>	endif
1158	>
1159	>	r_sq = dot_product(d,d)
1160	>
1161	>	end subroutine get_interatomic_vector
1162	>
1163	>	subroutine zero_work_arrays()
1164	>
1165		#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1166
1167	<	q_group_Row = 0.0_dp
1168	<	q_group_Col = 0.0_dp
1169	<
1170	<	eFrame_Row = 0.0_dp
1171	<	eFrame_Col = 0.0_dp
1172	<
1173	<	A_Row = 0.0_dp
1174	<	A_Col = 0.0_dp
1175	<
1176	<	f_Row = 0.0_dp
1177	<	f_Col = 0.0_dp
1178	<	f_Temp = 0.0_dp
1179	<
1180	<	t_Row = 0.0_dp
1181	<	t_Col = 0.0_dp
1182	<	t_Temp = 0.0_dp
1183	<
1184	<	pot_Row = 0.0_dp
1185	<	pot_Col = 0.0_dp
1186	<	pot_Temp = 0.0_dp
1187	<
1188	<	rf_Row = 0.0_dp
1189	<	rf_Col = 0.0_dp
1190	<	rf_Temp = 0.0_dp
1191	<
1167	>	q_Row = 0.0_dp
1168	>	q_Col = 0.0_dp
1169	>
1170	>	q_group_Row = 0.0_dp
1171	>	q_group_Col = 0.0_dp
1172	>
1173	>	eFrame_Row = 0.0_dp
1174	>	eFrame_Col = 0.0_dp
1175	>
1176	>	A_Row = 0.0_dp
1177	>	A_Col = 0.0_dp
1178	>
1179	>	f_Row = 0.0_dp
1180	>	f_Col = 0.0_dp
1181	>	f_Temp = 0.0_dp
1182	>
1183	>	t_Row = 0.0_dp
1184	>	t_Col = 0.0_dp
1185	>	t_Temp = 0.0_dp
1186	>
1187	>	pot_Row = 0.0_dp
1188	>	pot_Col = 0.0_dp
1189	>	pot_Temp = 0.0_dp
1190	>
1191	>	rf_Row = 0.0_dp
1192	>	rf_Col = 0.0_dp
1193	>	rf_Temp = 0.0_dp
1194	>
1195		#endif
1196	<
1197	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1198	<	call clean_EAM()
1199	<	endif
1200	<
1201	<	rf = 0.0_dp
1202	<	tau_Temp = 0.0_dp
1203	<	virial_Temp = 0.0_dp
1204	<	end subroutine zero_work_arrays
1205	<
1206	<	function skipThisPair(atom1, atom2) result(skip_it)
1207	<	integer, intent(in) :: atom1
1208	<	integer, intent(in), optional :: atom2
1209	<	logical :: skip_it
1210	<	integer :: unique_id_1, unique_id_2
1211	<	integer :: me_i,me_j
1212	<	integer :: i
1213	<
1214	<	skip_it = .false.
1215	<
1216	<	!! there are a number of reasons to skip a pair or a particle
1217	<	!! mostly we do this to exclude atoms who are involved in short
1218	<	!! range interactions (bonds, bends, torsions), but we also need
1219	<	!! to exclude some overcounted interactions that result from
1220	<	!! the parallel decomposition
1221	<
1196	>
1197	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1198	>	call clean_EAM()
1199	>	endif
1200	>
1201	>	rf = 0.0_dp
1202	>	tau_Temp = 0.0_dp
1203	>	virial_Temp = 0.0_dp
1204	>	end subroutine zero_work_arrays
1205	>
1206	>	function skipThisPair(atom1, atom2) result(skip_it)
1207	>	integer, intent(in) :: atom1
1208	>	integer, intent(in), optional :: atom2
1209	>	logical :: skip_it
1210	>	integer :: unique_id_1, unique_id_2
1211	>	integer :: me_i,me_j
1212	>	integer :: i
1213	>
1214	>	skip_it = .false.
1215	>
1216	>	!! there are a number of reasons to skip a pair or a particle
1217	>	!! mostly we do this to exclude atoms who are involved in short
1218	>	!! range interactions (bonds, bends, torsions), but we also need
1219	>	!! to exclude some overcounted interactions that result from
1220	>	!! the parallel decomposition
1221	>
1222		#ifdef IS_MPI
1223	<	!! in MPI, we have to look up the unique IDs for each atom
1224	<	unique_id_1 = AtomRowToGlobal(atom1)
1223	>	!! in MPI, we have to look up the unique IDs for each atom
1224	>	unique_id_1 = AtomRowToGlobal(atom1)
1225		#else
1226	<	!! in the normal loop, the atom numbers are unique
1227	<	unique_id_1 = atom1
1226	>	!! in the normal loop, the atom numbers are unique
1227	>	unique_id_1 = atom1
1228		#endif
1229	<
1230	<	!! We were called with only one atom, so just check the global exclude
1231	<	!! list for this atom
1232	<	if (.not. present(atom2)) then
1233	<	do i = 1, nExcludes_global
1234	<	if (excludesGlobal(i) == unique_id_1) then
1235	<	skip_it = .true.
1236	<	return
1237	<	end if
1238	<	end do
1239	<	return
1240	<	end if
1241	<
1229	>
1230	>	!! We were called with only one atom, so just check the global exclude
1231	>	!! list for this atom
1232	>	if (.not. present(atom2)) then
1233	>	do i = 1, nExcludes_global
1234	>	if (excludesGlobal(i) == unique_id_1) then
1235	>	skip_it = .true.
1236	>	return
1237	>	end if
1238	>	end do
1239	>	return
1240	>	end if
1241	>
1242		#ifdef IS_MPI
1243	<	unique_id_2 = AtomColToGlobal(atom2)
1243	>	unique_id_2 = AtomColToGlobal(atom2)
1244		#else
1245	<	unique_id_2 = atom2
1245	>	unique_id_2 = atom2
1246		#endif
1247	<
1247	>
1248		#ifdef IS_MPI
1249	<	!! this situation should only arise in MPI simulations
1250	<	if (unique_id_1 == unique_id_2) then
1251	<	skip_it = .true.
1252	<	return
1253	<	end if
1254	<
1255	<	!! this prevents us from doing the pair on multiple processors
1256	<	if (unique_id_1 < unique_id_2) then
1257	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1258	<	skip_it = .true.
1259	<	return
1260	<	endif
1261	<	else
1262	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1263	<	skip_it = .true.
1264	<	return
1265	<	endif
1266	<	endif
1249	>	!! this situation should only arise in MPI simulations
1250	>	if (unique_id_1 == unique_id_2) then
1251	>	skip_it = .true.
1252	>	return
1253	>	end if
1254	>
1255	>	!! this prevents us from doing the pair on multiple processors
1256	>	if (unique_id_1 < unique_id_2) then
1257	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1258	>	skip_it = .true.
1259	>	return
1260	>	endif
1261	>	else
1262	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1263	>	skip_it = .true.
1264	>	return
1265	>	endif
1266	>	endif
1267		#endif
1268	<
1269	<	!! the rest of these situations can happen in all simulations:
1270	<	do i = 1, nExcludes_global
1271	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1272	<	(excludesGlobal(i) == unique_id_2)) then
1273	<	skip_it = .true.
1274	<	return
1275	<	endif
1276	<	enddo
1277	<
1278	<	do i = 1, nSkipsForAtom(atom1)
1279	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1280	<	skip_it = .true.
1281	<	return
1282	<	endif
1283	<	end do
1284	<
1285	<	return
1286	<	end function skipThisPair
1287	<
1288	<	function FF_UsesDirectionalAtoms() result(doesit)
1289	<	logical :: doesit
1290	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1291	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1292	<	FF_uses_GayBerne .or. FF_uses_Shapes
1293	<	end function FF_UsesDirectionalAtoms
1294	<
1295	<	function FF_RequiresPrepairCalc() result(doesit)
1296	<	logical :: doesit
1297	<	doesit = FF_uses_EAM
1298	<	end function FF_RequiresPrepairCalc
1299	<
1300	<	function FF_RequiresPostpairCalc() result(doesit)
1301	<	logical :: doesit
1302	<	doesit = FF_uses_RF
1248	<	end function FF_RequiresPostpairCalc
1249	<
1268	>
1269	>	!! the rest of these situations can happen in all simulations:
1270	>	do i = 1, nExcludes_global
1271	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1272	>	(excludesGlobal(i) == unique_id_2)) then
1273	>	skip_it = .true.
1274	>	return
1275	>	endif
1276	>	enddo
1277	>
1278	>	do i = 1, nSkipsForAtom(atom1)
1279	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1280	>	skip_it = .true.
1281	>	return
1282	>	endif
1283	>	end do
1284	>
1285	>	return
1286	>	end function skipThisPair
1287	>
1288	>	function FF_UsesDirectionalAtoms() result(doesit)
1289	>	logical :: doesit
1290	>	doesit = FF_uses_DirectionalAtoms
1291	>	end function FF_UsesDirectionalAtoms
1292	>
1293	>	function FF_RequiresPrepairCalc() result(doesit)
1294	>	logical :: doesit
1295	>	doesit = FF_uses_EAM
1296	>	end function FF_RequiresPrepairCalc
1297	>
1298	>	function FF_RequiresPostpairCalc() result(doesit)
1299	>	logical :: doesit
1300	>	doesit = FF_uses_RF
1301	>	end function FF_RequiresPostpairCalc
1302	>
1303		#ifdef PROFILE
1304	<	function getforcetime() result(totalforcetime)
1305	<	real(kind=dp) :: totalforcetime
1306	<	totalforcetime = forcetime
1307	<	end function getforcetime
1304	>	function getforcetime() result(totalforcetime)
1305	>	real(kind=dp) :: totalforcetime
1306	>	totalforcetime = forcetime
1307	>	end function getforcetime
1308		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1309
1310	<	subroutine add_stress_tensor(dpair, fpair)
1311	<
1312	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1313	<
1314	<	! because the d vector is the rj - ri vector, and
1315	<	! because fx, fy, fz are the force on atom i, we need a
1316	<	! negative sign here:
1317	<
1318	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1319	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1320	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1321	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1322	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1323	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1324	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1325	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1326	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1327	<
1328	<	virial_Temp = virial_Temp + &
1329	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1330	<
1331	<	end subroutine add_stress_tensor
1332	<
1310	>	!! This cleans componets of force arrays belonging only to fortran
1311	>
1312	>	subroutine add_stress_tensor(dpair, fpair)
1313	>
1314	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1315	>
1316	>	! because the d vector is the rj - ri vector, and
1317	>	! because fx, fy, fz are the force on atom i, we need a
1318	>	! negative sign here:
1319	>
1320	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1321	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1322	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1323	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1324	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1325	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1326	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1327	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1328	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1329	>
1330	>	virial_Temp = virial_Temp + &
1331	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1332	>
1333	>	end subroutine add_stress_tensor
1334	>
1335		end module doForces

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