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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2226 by kdaily, Tue May 17 02:09:25 2005 UTC vs.
Revision 2309 by chrisfen, Sun Sep 18 20:45:38 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.16 2005-05-17 02:09:06 kdaily Exp $, $Date: 2005-05-17 02:09:06 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
48	>	!! @version $Id: doForces.F90,v 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
61	>	use reaction_field_module
62		use gb_pair
63		use shapes
64		use vector_class
#	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	>	logical, save :: haveRlist = .false.
89	>
90		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
91		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
92		logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
97	–	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
110	–	logical, save :: SIM_uses_RF
97		logical, save :: SIM_requires_postpair_calc
98		logical, save :: SIM_requires_prepair_calc
99		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
100
101	<	real(kind=dp), save :: rlist, rlistsq
101	>	integer, save :: electrostaticSummationMethod
102
103		public :: init_FF
104	+	public :: setDefaultCutoffs
105		public :: do_force_loop
106	<	public :: setRlistDF
106	>	public :: createInteractionHash
107	>	public :: createGtypeCutoffMap
108	>	public :: getStickyCut
109	>	public :: getStickyPowerCut
110	>	public :: getGayBerneCut
111	>	public :: getEAMCut
112	>	public :: getShapeCut
113
114		#ifdef PROFILE
115		public :: getforcetime
#	Line 125 | Line 117 | module doForces
117		real :: forceTimeInitial, forceTimeFinal
118		integer :: nLoops
119		#endif
120	+
121	+	!! Variables for cutoff mapping and interaction mapping
122	+	! Bit hash to determine pair-pair interactions.
123	+	integer, dimension(:,:), allocatable :: InteractionHash
124	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
125	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
126	+	integer, dimension(:), allocatable :: groupToGtype
127	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
128	+	type ::gtypeCutoffs
129	+	real(kind=dp) :: rcut
130	+	real(kind=dp) :: rcutsq
131	+	real(kind=dp) :: rlistsq
132	+	end type gtypeCutoffs
133	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
134
135	<	type :: Properties
136	<	logical :: is_Directional   = .false.
137	<	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	<
135	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
136	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
137	>
138		contains
139
140	<	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)
140	>	subroutine createInteractionHash(status)
141		integer :: nAtypes
142	<	integer :: status
142	>	integer, intent(out) :: status
143		integer :: i
144	<	logical :: thisProperty
145	<	real (kind=DP) :: thisDPproperty
144	>	integer :: j
145	>	integer :: iHash
146	>	!! Test Types
147	>	logical :: i_is_LJ
148	>	logical :: i_is_Elect
149	>	logical :: i_is_Sticky
150	>	logical :: i_is_StickyP
151	>	logical :: i_is_GB
152	>	logical :: i_is_EAM
153	>	logical :: i_is_Shape
154	>	logical :: j_is_LJ
155	>	logical :: j_is_Elect
156	>	logical :: j_is_Sticky
157	>	logical :: j_is_StickyP
158	>	logical :: j_is_GB
159	>	logical :: j_is_EAM
160	>	logical :: j_is_Shape
161	>	real(kind=dp) :: myRcut
162
163	<	status = 0
163	>	status = 0
164
165	+	if (.not. associated(atypes)) then
166	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
167	+	status = -1
168	+	return
169	+	endif
170	+
171		nAtypes = getSize(atypes)
172	<
172	>
173		if (nAtypes == 0) then
174		status = -1
175		return
176		end if
177	<
178	<	if (.not. allocated(PropertyMap)) then
179	<	allocate(PropertyMap(nAtypes))
177	>
178	>	if (.not. allocated(InteractionHash)) then
179	>	allocate(InteractionHash(nAtypes,nAtypes))
180		endif
181
182	+	if (.not. allocated(atypeMaxCutoff)) then
183	+	allocate(atypeMaxCutoff(nAtypes))
184	+	endif
185	+
186		do i = 1, nAtypes
187	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
188	<	PropertyMap(i)%is_Directional = thisProperty
187	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
188	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
189	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
190	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
191	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
192	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
193	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
194
195	<	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
195	>	do j = i, nAtypes
196
197	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
198	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
197	>	iHash = 0
198	>	myRcut = 0.0_dp
199
200	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
201	<	PropertyMap(i)%is_Quadrupole = thisProperty
200	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
201	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
202	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
203	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
204	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
205	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
206	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
207
208	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
209	<	PropertyMap(i)%is_Sticky = thisProperty
208	>	if (i_is_LJ .and. j_is_LJ) then
209	>	iHash = ior(iHash, LJ_PAIR)
210	>	endif
211	>
212	>	if (i_is_Elect .and. j_is_Elect) then
213	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
214	>	endif
215	>
216	>	if (i_is_Sticky .and. j_is_Sticky) then
217	>	iHash = ior(iHash, STICKY_PAIR)
218	>	endif
219
220	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
221	<	PropertyMap(i)%is_GayBerne = thisProperty
222	<
203	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
204	<	PropertyMap(i)%is_EAM = thisProperty
220	>	if (i_is_StickyP .and. j_is_StickyP) then
221	>	iHash = ior(iHash, STICKYPOWER_PAIR)
222	>	endif
223
224	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
225	<	PropertyMap(i)%is_Shape = thisProperty
224	>	if (i_is_EAM .and. j_is_EAM) then
225	>	iHash = ior(iHash, EAM_PAIR)
226	>	endif
227
228	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
229	<	PropertyMap(i)%is_FLARB = thisProperty
228	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
229	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
230	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
231	>
232	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
233	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
234	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
235	>
236	>
237	>	InteractionHash(i,j) = iHash
238	>	InteractionHash(j,i) = iHash
239	>
240	>	end do
241	>
242		end do
243
244	<	havePropertyMap = .true.
244	>	haveInteractionHash = .true.
245	>	end subroutine createInteractionHash
246
247	<	end subroutine createPropertyMap
247	>	subroutine createGtypeCutoffMap(stat)
248	>
249	>	integer, intent(out), optional :: stat
250	>	logical :: i_is_LJ
251	>	logical :: i_is_Elect
252	>	logical :: i_is_Sticky
253	>	logical :: i_is_StickyP
254	>	logical :: i_is_GB
255	>	logical :: i_is_EAM
256	>	logical :: i_is_Shape
257	>	logical :: GtypeFound
258	>
259	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
260	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
261	>	integer :: nGroupsInRow
262	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263	>	real(kind=dp) :: biggestAtypeCutoff
264	>
265	>	stat = 0
266	>	if (.not. haveInteractionHash) then
267	>	call createInteractionHash(myStatus)
268	>	if (myStatus .ne. 0) then
269	>	write(default_error, *) 'createInteractionHash failed in doForces!'
270	>	stat = -1
271	>	return
272	>	endif
273	>	endif
274	>	#ifdef IS_MPI
275	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
276	>	#endif
277	>	nAtypes = getSize(atypes)
278	>	! Set all of the initial cutoffs to zero.
279	>	atypeMaxCutoff = 0.0_dp
280	>	do i = 1, nAtypes
281	>	if (SimHasAtype(i)) then
282	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
283	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
284	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
285	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
286	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
287	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
288	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
289	>
290	>
291	>	if (i_is_LJ) then
292	>	thisRcut = getSigma(i) * 2.5_dp
293	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294	>	endif
295	>	if (i_is_Elect) then
296	>	thisRcut = defaultRcut
297	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	>	endif
299	>	if (i_is_Sticky) then
300	>	thisRcut = getStickyCut(i)
301	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	>	endif
303	>	if (i_is_StickyP) then
304	>	thisRcut = getStickyPowerCut(i)
305	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306	>	endif
307	>	if (i_is_GB) then
308	>	thisRcut = getGayBerneCut(i)
309	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310	>	endif
311	>	if (i_is_EAM) then
312	>	thisRcut = getEAMCut(i)
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>	if (i_is_Shape) then
316	>	thisRcut = getShapeCut(i)
317	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	>	endif
319	>
320	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
321	>	biggestAtypeCutoff = atypeMaxCutoff(i)
322	>	endif
323	>	endif
324	>	enddo
325	>
326	>	nGroupTypes = 0
327	>
328	>	istart = 1
329	>	#ifdef IS_MPI
330	>	iend = nGroupsInRow
331	>	#else
332	>	iend = nGroups
333	>	#endif
334	>
335	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
336	>	if(.not.allocated(groupToGtype)) then
337	>	allocate(groupToGtype(iend))
338	>	allocate(groupMaxCutoff(iend))
339	>	allocate(gtypeMaxCutoff(iend))
340	>	groupMaxCutoff = 0.0_dp
341	>	gtypeMaxCutoff = 0.0_dp
342	>	endif
343	>	!! first we do a single loop over the cutoff groups to find the
344	>	!! largest cutoff for any atypes present in this group.  We also
345	>	!! create gtypes at this point.
346	>
347	>	tol = 1.0d-6
348	>
349	>	do i = istart, iend
350	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
351	>	groupMaxCutoff(i) = 0.0_dp
352	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
353	>	atom1 = groupListRow(ia)
354	>	#ifdef IS_MPI
355	>	me_i = atid_row(atom1)
356	>	#else
357	>	me_i = atid(atom1)
358	>	#endif
359	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
360	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
361	>	endif
362	>	enddo
363	>
364	>	if (nGroupTypes.eq.0) then
365	>	nGroupTypes = nGroupTypes + 1
366	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
367	>	groupToGtype(i) = nGroupTypes
368	>	else
369	>	GtypeFound = .false.
370	>	do g = 1, nGroupTypes
371	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
372	>	groupToGtype(i) = g
373	>	GtypeFound = .true.
374	>	endif
375	>	enddo
376	>	if (.not.GtypeFound) then
377	>	nGroupTypes = nGroupTypes + 1
378	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
379	>	groupToGtype(i) = nGroupTypes
380	>	endif
381	>	endif
382	>	enddo
383	>
384	>	!! allocate the gtypeCutoffMap here.
385	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
386	>	!! then we do a double loop over all the group TYPES to find the cutoff
387	>	!! map between groups of two types
388	>
389	>	do i = 1, nGroupTypes
390	>	do j = 1, nGroupTypes
391	>
392	>	select case(cutoffPolicy)
393	>	case(TRADITIONAL_CUTOFF_POLICY)
394	>	thisRcut = maxval(gtypeMaxCutoff)
395	>	case(MIX_CUTOFF_POLICY)
396	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
397	>	case(MAX_CUTOFF_POLICY)
398	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
399	>	case default
400	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
401	>	return
402	>	end select
403	>	gtypeCutoffMap(i,j)%rcut = thisRcut
404	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
405	>	skin = defaultRlist - defaultRcut
406	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
407
408	+	enddo
409	+	enddo
410	+
411	+	haveGtypeCutoffMap = .true.
412	+	end subroutine createGtypeCutoffMap
413	+
414	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
415	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
416	+	integer, intent(in) :: cutPolicy
417	+
418	+	defaultRcut = defRcut
419	+	defaultRsw = defRsw
420	+	defaultRlist = defRlist
421	+	cutoffPolicy = cutPolicy
422	+	end subroutine setDefaultCutoffs
423	+
424	+	subroutine setCutoffPolicy(cutPolicy)
425	+
426	+	integer, intent(in) :: cutPolicy
427	+	cutoffPolicy = cutPolicy
428	+	call createGtypeCutoffMap()
429	+	end subroutine setCutoffPolicy
430	+
431	+
432		subroutine setSimVariables()
433		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()
434		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
435		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
436		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
437		SIM_uses_PBC = SimUsesPBC()
#	Line 241 | Line 447 | contains
447		integer :: myStatus
448
449		error = 0
244	–
245	–	if (.not. havePropertyMap) then
450
451	<	myStatus = 0
451	>	if (.not. haveInteractionHash) then
452	>	myStatus = 0
453	>	call createInteractionHash(myStatus)
454	>	if (myStatus .ne. 0) then
455	>	write(default_error, *) 'createInteractionHash failed in doForces!'
456	>	error = -1
457	>	return
458	>	endif
459	>	endif
460
461	<	call createPropertyMap(myStatus)
462	<
461	>	if (.not. haveGtypeCutoffMap) then
462	>	myStatus = 0
463	>	call createGtypeCutoffMap(myStatus)
464		if (myStatus .ne. 0) then
465	<	write(default_error, *) 'createPropertyMap failed in doForces!'
465	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
466		error = -1
467		return
468		endif
#	Line 259 | Line 472 | contains
472		call setSimVariables()
473		endif
474
475	<	if (.not. haveRlist) then
476	<	write(default_error, *) 'rList has not been set in doForces!'
477	<	error = -1
478	<	return
479	<	endif
475	>	!  if (.not. haveRlist) then
476	>	!     write(default_error, *) 'rList has not been set in doForces!'
477	>	!     error = -1
478	>	!     return
479	>	!  endif
480
481		if (.not. haveNeighborList) then
482		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 499 | contains
499		#endif
500		return
501		end subroutine doReadyCheck
289	–
502
291	–	subroutine init_FF(use_RF_c, thisStat)
503
504	<	logical, intent(in) :: use_RF_c
504	>	subroutine init_FF(thisESM, thisStat)
505
506	+	integer, intent(in) :: thisESM
507	+	real(kind=dp), intent(in) :: dampingAlpha
508		integer, intent(out) :: thisStat
509		integer :: my_status, nMatches
510		integer, pointer :: MatchList(:) => null()
#	Line 300 | Line 513 | contains
513		!! assume things are copacetic, unless they aren't
514		thisStat = 0
515
516	<	!! Fortran's version of a cast:
517	<	FF_uses_RF = use_RF_c
305	<
516	>	electrostaticSummationMethod = thisESM
517	>
518		!! init_FF is called *after* all of the atom types have been
519		!! defined in atype_module using the new_atype subroutine.
520		!!
521		!! this will scan through the known atypes and figure out what
522		!! interactions are used by the force field.
523	<
523	>
524		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
525		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
526		FF_uses_GayBerne = .false.
527		FF_uses_EAM = .false.
528	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
528	>
529		call getMatchingElementList(atypes, "is_Directional", .true., &
530		nMatches, MatchList)
531		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
532
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	–
533		call getMatchingElementList(atypes, "is_Dipole", .true., &
534		nMatches, MatchList)
535	<	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
535	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
536
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	–
537		call getMatchingElementList(atypes, "is_GayBerne", .true., &
538		nMatches, MatchList)
539	<	if (nMatches .gt. 0) then
540	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
539	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
540	>
541		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
542		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
543
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
544
388	–	!! Assume sanity (for the sake of argument)
545		haveSaneForceField = .true.
546	<
547	<	!! check to make sure the FF_uses_RF setting makes sense
548	<
549	<	if (FF_uses_dipoles) then
550	<	if (FF_uses_RF) then
546	>
547	>	!! check to make sure the reaction field setting makes sense
548	>
549	>	if (FF_uses_Dipoles) then
550	>	if (electrostaticSummationMethod == 3) then
551		dielect = getDielect()
552		call initialize_rf(dielect)
553		endif
554		else
555	<	if (FF_uses_RF) then
555	>	if (electrostaticSummationMethod == 3) then
556		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
557		thisStat = -1
558		haveSaneForceField = .false.
559		return
560		endif
561	<	endif
561	>	endif
562
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	–
563		if (FF_uses_EAM) then
564	<	call init_EAM_FF(my_status)
564	>	call init_EAM_FF(my_status)
565		if (my_status /= 0) then
566		write(default_error, *) "init_EAM_FF returned a bad status"
567		thisStat = -1
#	Line 433 | Line 579 | contains
579		endif
580		endif
581
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
582		if (.not. haveNeighborList) then
583		!! Create neighbor lists
584		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 588 | contains
588		return
589		endif
590		haveNeighborList = .true.
591	<	endif
592	<
591	>	endif
592	>
593		end subroutine init_FF
451	–
594
595	+
596		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
597		!------------------------------------------------------------->
598		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 642 | contains
642		integer :: localError
643		integer :: propPack_i, propPack_j
644		integer :: loopStart, loopEnd, loop
645	<
645	>	integer :: iHash
646		real(kind=dp) :: listSkin = 1.0
647	<
647	>
648		!! initialize local variables
649	<
649	>
650		#ifdef IS_MPI
651		pot_local = 0.0_dp
652		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 656 | contains
656		#else
657		natoms = nlocal
658		#endif
659	<
659	>
660		call doReadyCheck(localError)
661		if ( localError .ne. 0 ) then
662		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 664 | contains
664		return
665		end if
666		call zero_work_arrays()
667	<
667	>
668		do_pot = do_pot_c
669		do_stress = do_stress_c
670	<
670	>
671		! Gather all information needed by all force loops:
672	<
672	>
673		#ifdef IS_MPI
674	<
674	>
675		call gather(q, q_Row, plan_atom_row_3d)
676		call gather(q, q_Col, plan_atom_col_3d)
677
678		call gather(q_group, q_group_Row, plan_group_row_3d)
679		call gather(q_group, q_group_Col, plan_group_col_3d)
680	<
680	>
681		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
682		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
683		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
684	<
684	>
685		call gather(A, A_Row, plan_atom_row_rotation)
686		call gather(A, A_Col, plan_atom_col_rotation)
687		endif
688	<
688	>
689		#endif
690	<
690	>
691		!! Begin force loop timing:
692		#ifdef PROFILE
693		call cpu_time(forceTimeInitial)
694		nloops = nloops + 1
695		#endif
696	<
696	>
697		loopEnd = PAIR_LOOP
698		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
699		loopStart = PREPAIR_LOOP
#	Line 565 | Line 708 | contains
708		if (loop .eq. loopStart) then
709		#ifdef IS_MPI
710		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
711	<	update_nlist)
711	>	update_nlist)
712		#else
713		call checkNeighborList(nGroups, q_group, listSkin, &
714	<	update_nlist)
714	>	update_nlist)
715		#endif
716		endif
717	<
717	>
718		if (update_nlist) then
719		!! save current configuration and construct neighbor list
720		#ifdef IS_MPI
#	Line 582 | Line 725 | contains
725		neighborListSize = size(list)
726		nlist = 0
727		endif
728	<
728	>
729		istart = 1
730		#ifdef IS_MPI
731		iend = nGroupsInRow
#	Line 592 | Line 735 | contains
735		outer: do i = istart, iend
736
737		if (update_nlist) point(i) = nlist + 1
738	<
738	>
739		n_in_i = groupStartRow(i+1) - groupStartRow(i)
740	<
740	>
741		if (update_nlist) then
742		#ifdef IS_MPI
743		jstart = 1
#	Line 609 | Line 752 | contains
752		! make sure group i has neighbors
753		if (jstart .gt. jend) cycle outer
754		endif
755	<
755	>
756		do jnab = jstart, jend
757		if (update_nlist) then
758		j = jnab
#	Line 618 | Line 761 | contains
761		endif
762
763		#ifdef IS_MPI
764	+	me_j = atid_col(j)
765		call get_interatomic_vector(q_group_Row(:,i), &
766		q_group_Col(:,j), d_grp, rgrpsq)
767		#else
768	+	me_j = atid(j)
769		call get_interatomic_vector(q_group(:,i), &
770		q_group(:,j), d_grp, rgrpsq)
771		#endif
772
773	<	if (rgrpsq < rlistsq) then
773	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
774		if (update_nlist) then
775		nlist = nlist + 1
776	<
776	>
777		if (nlist > neighborListSize) then
778		#ifdef IS_MPI
779		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 787 | contains
787		end if
788		neighborListSize = size(list)
789		endif
790	<
790	>
791		list(nlist) = j
792		endif
793	<
793	>
794		if (loop .eq. PAIR_LOOP) then
795		vij = 0.0d0
796		fij(1:3) = 0.0d0
797		endif
798	<
798	>
799		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
800		in_switching_region)
801	<
801	>
802		n_in_j = groupStartCol(j+1) - groupStartCol(j)
803	<
803	>
804		do ia = groupStartRow(i), groupStartRow(i+1)-1
805	<
805	>
806		atom1 = groupListRow(ia)
807	<
807	>
808		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
809	<
809	>
810		atom2 = groupListCol(jb)
811	<
811	>
812		if (skipThisPair(atom1, atom2)) cycle inner
813
814		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 850 | contains
850		endif
851		enddo inner
852		enddo
853	<
853	>
854		if (loop .eq. PAIR_LOOP) then
855		if (in_switching_region) then
856		swderiv = vij*dswdr/rgrp
857		fij(1) = fij(1) + swderiv*d_grp(1)
858		fij(2) = fij(2) + swderiv*d_grp(2)
859		fij(3) = fij(3) + swderiv*d_grp(3)
860	<
860	>
861		do ia=groupStartRow(i), groupStartRow(i+1)-1
862		atom1=groupListRow(ia)
863		mf = mfactRow(atom1)
#	Line 726 | Line 871 | contains
871		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
872		#endif
873		enddo
874	<
874	>
875		do jb=groupStartCol(j), groupStartCol(j+1)-1
876		atom2=groupListCol(jb)
877		mf = mfactCol(atom2)
#	Line 741 | Line 886 | contains
886		#endif
887		enddo
888		endif
889	<
889	>
890		if (do_stress) call add_stress_tensor(d_grp, fij)
891		endif
892		end if
893		enddo
894		enddo outer
895	<
895	>
896		if (update_nlist) then
897		#ifdef IS_MPI
898		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 906 | contains
906		update_nlist = .false.
907		endif
908		endif
909	<
909	>
910		if (loop .eq. PREPAIR_LOOP) then
911		call do_preforce(nlocal, pot)
912		endif
913	<
913	>
914		enddo
915	<
915	>
916		!! Do timing
917		#ifdef PROFILE
918		call cpu_time(forceTimeFinal)
919		forceTime = forceTime + forceTimeFinal - forceTimeInitial
920		#endif
921	<
921	>
922		#ifdef IS_MPI
923		!!distribute forces
924	<
924	>
925		f_temp = 0.0_dp
926		call scatter(f_Row,f_temp,plan_atom_row_3d)
927		do i = 1,nlocal
928		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
929		end do
930	<
930	>
931		f_temp = 0.0_dp
932		call scatter(f_Col,f_temp,plan_atom_col_3d)
933		do i = 1,nlocal
934		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
935		end do
936	<
936	>
937		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
938		t_temp = 0.0_dp
939		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 942 | contains
942		end do
943		t_temp = 0.0_dp
944		call scatter(t_Col,t_temp,plan_atom_col_3d)
945	<
945	>
946		do i = 1,nlocal
947		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
948		end do
949		endif
950	<
950	>
951		if (do_pot) then
952		! scatter/gather pot_row into the members of my column
953		call scatter(pot_Row, pot_Temp, plan_atom_row)
954	<
954	>
955		! scatter/gather pot_local into all other procs
956		! add resultant to get total pot
957		do i = 1, nlocal
958		pot_local = pot_local + pot_Temp(i)
959		enddo
960	<
960	>
961		pot_Temp = 0.0_DP
962	<
962	>
963		call scatter(pot_Col, pot_Temp, plan_atom_col)
964		do i = 1, nlocal
965		pot_local = pot_local + pot_Temp(i)
966		enddo
967	<
967	>
968		endif
969		#endif
970	<
970	>
971		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
972	<
973	<	if (FF_uses_RF .and. SIM_uses_RF) then
974	<
972	>
973	>	if (electrostaticSummationMethod == 3) then
974	>
975		#ifdef IS_MPI
976		call scatter(rf_Row,rf,plan_atom_row_3d)
977		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 979 | contains
979		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
980		end do
981		#endif
982	<
982	>
983		do i = 1, nLocal
984	<
984	>
985		rfpot = 0.0_DP
986		#ifdef IS_MPI
987		me_i = atid_row(i)
988		#else
989		me_i = atid(i)
990		#endif
991	+	iHash = InteractionHash(me_i,me_j)
992
993	<	if (PropertyMap(me_i)%is_Dipole) then
994	<
993	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
994	>
995		mu_i = getDipoleMoment(me_i)
996	<
996	>
997		!! The reaction field needs to include a self contribution
998		!! to the field:
999		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1004 | contains
1004		pot_local = pot_local + rfpot
1005		#else
1006		pot = pot + rfpot
1007	<
1007	>
1008		#endif
1009	<	endif
1009	>	endif
1010		enddo
1011		endif
1012		endif
1013	<
1014	<
1013	>
1014	>
1015		#ifdef IS_MPI
1016	<
1016	>
1017		if (do_pot) then
1018		pot = pot + pot_local
1019		!! we assume the c code will do the allreduce to get the total potential
1020		!! we could do it right here if we needed to...
1021		endif
1022	<
1022	>
1023		if (do_stress) then
1024		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1025		mpi_comm_world,mpi_err)
1026		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1027		mpi_comm_world,mpi_err)
1028		endif
1029	<
1029	>
1030		#else
1031	<
1031	>
1032		if (do_stress) then
1033		tau = tau_Temp
1034		virial = virial_Temp
1035		endif
1036	<
1036	>
1037		#endif
1038	<
1038	>
1039		end subroutine do_force_loop
1040	<
1040	>
1041		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1042		eFrame, A, f, t, pot, vpair, fpair)
1043
#	Line 910 | Line 1056 | contains
1056		real ( kind = dp ), intent(inout) :: d(3)
1057		integer :: me_i, me_j
1058
1059	+	integer :: iHash
1060	+
1061		r = sqrt(rijsq)
1062		vpair = 0.0d0
1063		fpair(1:3) = 0.0d0
#	Line 922 | Line 1070 | contains
1070		me_j = atid(j)
1071		#endif
1072
1073	<	!    write(*,*) i, j, me_i, me_j
1074	<
1075	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1076	<
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	<
1073	>	iHash = InteractionHash(me_i, me_j)
1074	>
1075	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1076	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1077		endif
935	–
936	–	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
937	–
938	–	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
1078
1079	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1080	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1081	+	pot, eFrame, f, t, do_pot)
1082
1083	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1083	>	if (electrostaticSummationMethod == 3) then
1084
1085	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1086	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1087	<	pot, A, f, t, do_pot)
1085	>	! CHECK ME (RF needs to know about all electrostatic types)
1086	>	call accumulate_rf(i, j, r, eFrame, sw)
1087	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1088		endif
1089	<
1089	>
1090		endif
1091
1092	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1093	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1094	+	pot, A, f, t, do_pot)
1095	+	endif
1096
1097	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1098	<
1099	<	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	<
1097	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1098	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1099	>	pot, A, f, t, do_pot)
1100		endif
1101	+
1102	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1103	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1104	+	pot, A, f, t, do_pot)
1105	+	endif
1106
1107	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1108	<
1109	<	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	<
1107	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1108	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1109	>	!           pot, A, f, t, do_pot)
1110		endif
1111
1112	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1113	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1114	+	do_pot)
1115	+	endif
1116
1117	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1117	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1118	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1119	>	pot, A, f, t, do_pot)
1120	>	endif
1121
1122	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1123	<	if ( PropertyMap(me_i)%is_Shape .and. &
1124	<	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	<
1122	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1123	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1124	>	pot, A, f, t, do_pot)
1125		endif
1126
1127		end subroutine do_pair
#	Line 999 | Line 1129 | contains
1129		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1130		do_pot, do_stress, eFrame, A, f, t, pot)
1131
1132	<	real( kind = dp ) :: pot, sw
1133	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1134	<	real (kind=dp), dimension(9,nLocal) :: A
1135	<	real (kind=dp), dimension(3,nLocal) :: f
1136	<	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	<
1132	>	real( kind = dp ) :: pot, sw
1133	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1134	>	real (kind=dp), dimension(9,nLocal) :: A
1135	>	real (kind=dp), dimension(3,nLocal) :: f
1136	>	real (kind=dp), dimension(3,nLocal) :: t
1137
1138	+	logical, intent(inout) :: do_pot, do_stress
1139	+	integer, intent(in) :: i, j
1140	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1141	+	real ( kind = dp )                :: r, rc
1142	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1143	+
1144	+	integer :: me_i, me_j, iHash
1145	+
1146		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1147
1148		#ifdef IS_MPI
1149	<	me_i = atid_row(i)
1150	<	me_j = atid_col(j)
1149	>	me_i = atid_row(i)
1150	>	me_j = atid_col(j)
1151		#else
1152	<	me_i = atid(i)
1153	<	me_j = atid(j)
1152	>	me_i = atid(i)
1153	>	me_j = atid(j)
1154		#endif
1034	–
1035	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1036	–
1037	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1038	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1039	–
1040	–	endif
1041	–
1042	–	end subroutine do_prepair
1043	–
1044	–
1045	–	subroutine do_preforce(nlocal,pot)
1046	–	integer :: nlocal
1047	–	real( kind = dp ) :: pot
1048	–
1049	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1050	–	call calc_EAM_preforce_Frho(nlocal,pot)
1051	–	endif
1052	–
1053	–
1054	–	end subroutine do_preforce
1055	–
1056	–
1057	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1058	–
1059	–	real (kind = dp), dimension(3) :: q_i
1060	–	real (kind = dp), dimension(3) :: q_j
1061	–	real ( kind = dp ), intent(out) :: r_sq
1062	–	real( kind = dp ) :: d(3), scaled(3)
1063	–	integer i
1064	–
1065	–	d(1:3) = q_j(1:3) - q_i(1:3)
1066	–
1067	–	! Wrap back into periodic box if necessary
1068	–	if ( SIM_uses_PBC ) then
1069	–
1070	–	if( .not.boxIsOrthorhombic ) then
1071	–	! calc the scaled coordinates.
1072	–
1073	–	scaled = matmul(HmatInv, d)
1074	–
1075	–	! wrap the scaled coordinates
1076	–
1077	–	scaled = scaled  - anint(scaled)
1078	–
1079	–
1080	–	! calc the wrapped real coordinates from the wrapped scaled
1081	–	! coordinates
1082	–
1083	–	d = matmul(Hmat,scaled)
1084	–
1085	–	else
1086	–	! calc the scaled coordinates.
1087	–
1088	–	do i = 1, 3
1089	–	scaled(i) = d(i) * HmatInv(i,i)
1090	–
1091	–	! wrap the scaled coordinates
1092	–
1093	–	scaled(i) = scaled(i) - anint(scaled(i))
1094	–
1095	–	! calc the wrapped real coordinates from the wrapped scaled
1096	–	! coordinates
1097	–
1098	–	d(i) = scaled(i)*Hmat(i,i)
1099	–	enddo
1100	–	endif
1101	–
1102	–	endif
1103	–
1104	–	r_sq = dot_product(d,d)
1105	–
1106	–	end subroutine get_interatomic_vector
1107	–
1108	–	subroutine zero_work_arrays()
1109	–
1110	–	#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1155
1156	<	q_group_Row = 0.0_dp
1157	<	q_group_Col = 0.0_dp
1158	<
1159	<	eFrame_Row = 0.0_dp
1160	<	eFrame_Col = 0.0_dp
1161	<
1162	<	A_Row = 0.0_dp
1163	<	A_Col = 0.0_dp
1164	<
1165	<	f_Row = 0.0_dp
1166	<	f_Col = 0.0_dp
1167	<	f_Temp = 0.0_dp
1168	<
1169	<	t_Row = 0.0_dp
1170	<	t_Col = 0.0_dp
1171	<	t_Temp = 0.0_dp
1172	<
1173	<	pot_Row = 0.0_dp
1174	<	pot_Col = 0.0_dp
1175	<	pot_Temp = 0.0_dp
1176	<
1177	<	rf_Row = 0.0_dp
1178	<	rf_Col = 0.0_dp
1179	<	rf_Temp = 0.0_dp
1180	<
1181	<	#endif
1182	<
1183	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1184	<	call clean_EAM()
1185	<	endif
1186	<
1187	<	rf = 0.0_dp
1188	<	tau_Temp = 0.0_dp
1189	<	virial_Temp = 0.0_dp
1190	<	end subroutine zero_work_arrays
1191	<
1192	<	function skipThisPair(atom1, atom2) result(skip_it)
1193	<	integer, intent(in) :: atom1
1194	<	integer, intent(in), optional :: atom2
1195	<	logical :: skip_it
1196	<	integer :: unique_id_1, unique_id_2
1197	<	integer :: me_i,me_j
1198	<	integer :: i
1199	<
1200	<	skip_it = .false.
1201	<
1202	<	!! there are a number of reasons to skip a pair or a particle
1203	<	!! mostly we do this to exclude atoms who are involved in short
1204	<	!! range interactions (bonds, bends, torsions), but we also need
1205	<	!! to exclude some overcounted interactions that result from
1206	<	!! the parallel decomposition
1207	<
1208	<	#ifdef IS_MPI
1209	<	!! in MPI, we have to look up the unique IDs for each atom
1210	<	unique_id_1 = AtomRowToGlobal(atom1)
1211	<	#else
1212	<	!! in the normal loop, the atom numbers are unique
1213	<	unique_id_1 = atom1
1214	<	#endif
1215	<
1216	<	!! We were called with only one atom, so just check the global exclude
1217	<	!! list for this atom
1218	<	if (.not. present(atom2)) then
1219	<	do i = 1, nExcludes_global
1220	<	if (excludesGlobal(i) == unique_id_1) then
1221	<	skip_it = .true.
1222	<	return
1223	<	end if
1224	<	end do
1225	<	return
1226	<	end if
1227	<
1228	<	#ifdef IS_MPI
1229	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1156	>	iHash = InteractionHash(me_i, me_j)
1157	>
1158	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1159	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1160	>	endif
1161	>
1162	>	end subroutine do_prepair
1163	>
1164	>
1165	>	subroutine do_preforce(nlocal,pot)
1166	>	integer :: nlocal
1167	>	real( kind = dp ) :: pot
1168	>
1169	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1170	>	call calc_EAM_preforce_Frho(nlocal,pot)
1171	>	endif
1172	>
1173	>
1174	>	end subroutine do_preforce
1175	>
1176	>
1177	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1178	>
1179	>	real (kind = dp), dimension(3) :: q_i
1180	>	real (kind = dp), dimension(3) :: q_j
1181	>	real ( kind = dp ), intent(out) :: r_sq
1182	>	real( kind = dp ) :: d(3), scaled(3)
1183	>	integer i
1184	>
1185	>	d(1:3) = q_j(1:3) - q_i(1:3)
1186	>
1187	>	! Wrap back into periodic box if necessary
1188	>	if ( SIM_uses_PBC ) then
1189	>
1190	>	if( .not.boxIsOrthorhombic ) then
1191	>	! calc the scaled coordinates.
1192	>
1193	>	scaled = matmul(HmatInv, d)
1194	>
1195	>	! wrap the scaled coordinates
1196	>
1197	>	scaled = scaled  - anint(scaled)
1198	>
1199	>
1200	>	! calc the wrapped real coordinates from the wrapped scaled
1201	>	! coordinates
1202	>
1203	>	d = matmul(Hmat,scaled)
1204	>
1205	>	else
1206	>	! calc the scaled coordinates.
1207	>
1208	>	do i = 1, 3
1209	>	scaled(i) = d(i) * HmatInv(i,i)
1210	>
1211	>	! wrap the scaled coordinates
1212	>
1213	>	scaled(i) = scaled(i) - anint(scaled(i))
1214	>
1215	>	! calc the wrapped real coordinates from the wrapped scaled
1216	>	! coordinates
1217	>
1218	>	d(i) = scaled(i)*Hmat(i,i)
1219	>	enddo
1220	>	endif
1221	>
1222	>	endif
1223	>
1224	>	r_sq = dot_product(d,d)
1225	>
1226	>	end subroutine get_interatomic_vector
1227	>
1228	>	subroutine zero_work_arrays()
1229	>
1230		#ifdef IS_MPI
1231	<	!! this situation should only arise in MPI simulations
1232	<	if (unique_id_1 == unique_id_2) then
1233	<	skip_it = .true.
1234	<	return
1235	<	end if
1236	<
1237	<	!! this prevents us from doing the pair on multiple processors
1238	<	if (unique_id_1 < unique_id_2) then
1239	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1240	<	skip_it = .true.
1241	<	return
1242	<	endif
1243	<	else
1244	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1245	<	skip_it = .true.
1246	<	return
1247	<	endif
1248	<	endif
1231	>
1232	>	q_Row = 0.0_dp
1233	>	q_Col = 0.0_dp
1234	>
1235	>	q_group_Row = 0.0_dp
1236	>	q_group_Col = 0.0_dp
1237	>
1238	>	eFrame_Row = 0.0_dp
1239	>	eFrame_Col = 0.0_dp
1240	>
1241	>	A_Row = 0.0_dp
1242	>	A_Col = 0.0_dp
1243	>
1244	>	f_Row = 0.0_dp
1245	>	f_Col = 0.0_dp
1246	>	f_Temp = 0.0_dp
1247	>
1248	>	t_Row = 0.0_dp
1249	>	t_Col = 0.0_dp
1250	>	t_Temp = 0.0_dp
1251	>
1252	>	pot_Row = 0.0_dp
1253	>	pot_Col = 0.0_dp
1254	>	pot_Temp = 0.0_dp
1255	>
1256	>	rf_Row = 0.0_dp
1257	>	rf_Col = 0.0_dp
1258	>	rf_Temp = 0.0_dp
1259	>
1260		#endif
1261	<
1262	<	!! the rest of these situations can happen in all simulations:
1263	<	do i = 1, nExcludes_global
1264	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1265	<	(excludesGlobal(i) == unique_id_2)) then
1266	<	skip_it = .true.
1267	<	return
1268	<	endif
1269	<	enddo
1270	<
1271	<	do i = 1, nSkipsForAtom(atom1)
1272	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1273	<	skip_it = .true.
1274	<	return
1275	<	endif
1276	<	end do
1277	<
1278	<	return
1279	<	end function skipThisPair
1280	<
1281	<	function FF_UsesDirectionalAtoms() result(doesit)
1282	<	logical :: doesit
1283	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1284	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1285	<	FF_uses_GayBerne .or. FF_uses_Shapes
1286	<	end function FF_UsesDirectionalAtoms
1287	<
1288	<	function FF_RequiresPrepairCalc() result(doesit)
1289	<	logical :: doesit
1290	<	doesit = FF_uses_EAM
1291	<	end function FF_RequiresPrepairCalc
1292	<
1293	<	function FF_RequiresPostpairCalc() result(doesit)
1294	<	logical :: doesit
1295	<	doesit = FF_uses_RF
1296	<	end function FF_RequiresPostpairCalc
1297	<
1261	>
1262	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1263	>	call clean_EAM()
1264	>	endif
1265	>
1266	>	rf = 0.0_dp
1267	>	tau_Temp = 0.0_dp
1268	>	virial_Temp = 0.0_dp
1269	>	end subroutine zero_work_arrays
1270	>
1271	>	function skipThisPair(atom1, atom2) result(skip_it)
1272	>	integer, intent(in) :: atom1
1273	>	integer, intent(in), optional :: atom2
1274	>	logical :: skip_it
1275	>	integer :: unique_id_1, unique_id_2
1276	>	integer :: me_i,me_j
1277	>	integer :: i
1278	>
1279	>	skip_it = .false.
1280	>
1281	>	!! there are a number of reasons to skip a pair or a particle
1282	>	!! mostly we do this to exclude atoms who are involved in short
1283	>	!! range interactions (bonds, bends, torsions), but we also need
1284	>	!! to exclude some overcounted interactions that result from
1285	>	!! the parallel decomposition
1286	>
1287	>	#ifdef IS_MPI
1288	>	!! in MPI, we have to look up the unique IDs for each atom
1289	>	unique_id_1 = AtomRowToGlobal(atom1)
1290	>	#else
1291	>	!! in the normal loop, the atom numbers are unique
1292	>	unique_id_1 = atom1
1293	>	#endif
1294	>
1295	>	!! We were called with only one atom, so just check the global exclude
1296	>	!! list for this atom
1297	>	if (.not. present(atom2)) then
1298	>	do i = 1, nExcludes_global
1299	>	if (excludesGlobal(i) == unique_id_1) then
1300	>	skip_it = .true.
1301	>	return
1302	>	end if
1303	>	end do
1304	>	return
1305	>	end if
1306	>
1307	>	#ifdef IS_MPI
1308	>	unique_id_2 = AtomColToGlobal(atom2)
1309	>	#else
1310	>	unique_id_2 = atom2
1311	>	#endif
1312	>
1313	>	#ifdef IS_MPI
1314	>	!! this situation should only arise in MPI simulations
1315	>	if (unique_id_1 == unique_id_2) then
1316	>	skip_it = .true.
1317	>	return
1318	>	end if
1319	>
1320	>	!! this prevents us from doing the pair on multiple processors
1321	>	if (unique_id_1 < unique_id_2) then
1322	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1323	>	skip_it = .true.
1324	>	return
1325	>	endif
1326	>	else
1327	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1328	>	skip_it = .true.
1329	>	return
1330	>	endif
1331	>	endif
1332	>	#endif
1333	>
1334	>	!! the rest of these situations can happen in all simulations:
1335	>	do i = 1, nExcludes_global
1336	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1337	>	(excludesGlobal(i) == unique_id_2)) then
1338	>	skip_it = .true.
1339	>	return
1340	>	endif
1341	>	enddo
1342	>
1343	>	do i = 1, nSkipsForAtom(atom1)
1344	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1345	>	skip_it = .true.
1346	>	return
1347	>	endif
1348	>	end do
1349	>
1350	>	return
1351	>	end function skipThisPair
1352	>
1353	>	function FF_UsesDirectionalAtoms() result(doesit)
1354	>	logical :: doesit
1355	>	doesit = FF_uses_DirectionalAtoms
1356	>	end function FF_UsesDirectionalAtoms
1357	>
1358	>	function FF_RequiresPrepairCalc() result(doesit)
1359	>	logical :: doesit
1360	>	doesit = FF_uses_EAM
1361	>	end function FF_RequiresPrepairCalc
1362	>
1363	>	function FF_RequiresPostpairCalc() result(doesit)
1364	>	logical :: doesit
1365	>	if (electrostaticSummationMethod == 3) doesit = .true.
1366	>	end function FF_RequiresPostpairCalc
1367	>
1368		#ifdef PROFILE
1369	<	function getforcetime() result(totalforcetime)
1370	<	real(kind=dp) :: totalforcetime
1371	<	totalforcetime = forcetime
1372	<	end function getforcetime
1369	>	function getforcetime() result(totalforcetime)
1370	>	real(kind=dp) :: totalforcetime
1371	>	totalforcetime = forcetime
1372	>	end function getforcetime
1373		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1374
1375	<	subroutine add_stress_tensor(dpair, fpair)
1376	<
1377	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1378	<
1379	<	! because the d vector is the rj - ri vector, and
1380	<	! because fx, fy, fz are the force on atom i, we need a
1381	<	! negative sign here:
1382	<
1383	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1384	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1385	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1386	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1387	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1388	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1389	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1390	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1391	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1392	<
1393	<	virial_Temp = virial_Temp + &
1394	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1395	<
1396	<	end subroutine add_stress_tensor
1397	<
1375	>	!! This cleans componets of force arrays belonging only to fortran
1376	>
1377	>	subroutine add_stress_tensor(dpair, fpair)
1378	>
1379	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1380	>
1381	>	! because the d vector is the rj - ri vector, and
1382	>	! because fx, fy, fz are the force on atom i, we need a
1383	>	! negative sign here:
1384	>
1385	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1386	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1387	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1388	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1389	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1390	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1391	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1392	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1393	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1394	>
1395	>	virial_Temp = virial_Temp + &
1396	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1397	>
1398	>	end subroutine add_stress_tensor
1399	>
1400		end module doForces

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