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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 2301 by gezelter, Thu Sep 15 22:05:21 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 1.44 2005-09-15 22:05:17 gezelter Exp $, $Date: 2005-09-15 22:05:17 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $
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
94		logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
98		logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: corrMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 125 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
128	+	integer, dimension(:), allocatable :: groupToGtype
129	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
130	+	type ::gtypeCutoffs
131	+	real(kind=dp) :: rcut
132	+	real(kind=dp) :: rcutsq
133	+	real(kind=dp) :: rlistsq
134	+	end type gtypeCutoffs
135	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
136
137	<	type :: Properties
138	<	logical :: is_Directional   = .false.
139	<	logical :: is_LennardJones  = .false.
140	<	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	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>	real(kind=dp),save :: rcuti
140	>
141		contains
142
143	<	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)
143	>	subroutine createInteractionHash(status)
144		integer :: nAtypes
145	<	integer :: status
145	>	integer, intent(out) :: status
146		integer :: i
147	<	logical :: thisProperty
148	<	real (kind=DP) :: thisDPproperty
147	>	integer :: j
148	>	integer :: iHash
149	>	!! Test Types
150	>	logical :: i_is_LJ
151	>	logical :: i_is_Elect
152	>	logical :: i_is_Sticky
153	>	logical :: i_is_StickyP
154	>	logical :: i_is_GB
155	>	logical :: i_is_EAM
156	>	logical :: i_is_Shape
157	>	logical :: j_is_LJ
158	>	logical :: j_is_Elect
159	>	logical :: j_is_Sticky
160	>	logical :: j_is_StickyP
161	>	logical :: j_is_GB
162	>	logical :: j_is_EAM
163	>	logical :: j_is_Shape
164	>	real(kind=dp) :: myRcut
165
166	<	status = 0
166	>	status = 0
167
168	+	if (.not. associated(atypes)) then
169	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
170	+	status = -1
171	+	return
172	+	endif
173	+
174		nAtypes = getSize(atypes)
175	<
175	>
176		if (nAtypes == 0) then
177		status = -1
178		return
179		end if
180	<
181	<	if (.not. allocated(PropertyMap)) then
182	<	allocate(PropertyMap(nAtypes))
180	>
181	>	if (.not. allocated(InteractionHash)) then
182	>	allocate(InteractionHash(nAtypes,nAtypes))
183		endif
184
185	+	if (.not. allocated(atypeMaxCutoff)) then
186	+	allocate(atypeMaxCutoff(nAtypes))
187	+	endif
188	+
189		do i = 1, nAtypes
190	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
191	<	PropertyMap(i)%is_Directional = thisProperty
190	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
191	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
192	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
193	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
194	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
195	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
196	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
197
198	<	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
198	>	do j = i, nAtypes
199
200	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
201	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
200	>	iHash = 0
201	>	myRcut = 0.0_dp
202
203	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
204	<	PropertyMap(i)%is_Quadrupole = thisProperty
203	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
204	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
205	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
206	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
207	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
208	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
209	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
210
211	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
212	<	PropertyMap(i)%is_Sticky = thisProperty
211	>	if (i_is_LJ .and. j_is_LJ) then
212	>	iHash = ior(iHash, LJ_PAIR)
213	>	endif
214	>
215	>	if (i_is_Elect .and. j_is_Elect) then
216	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
217	>	endif
218	>
219	>	if (i_is_Sticky .and. j_is_Sticky) then
220	>	iHash = ior(iHash, STICKY_PAIR)
221	>	endif
222
223	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
224	<	PropertyMap(i)%is_GayBerne = thisProperty
223	>	if (i_is_StickyP .and. j_is_StickyP) then
224	>	iHash = ior(iHash, STICKYPOWER_PAIR)
225	>	endif
226
227	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
228	<	PropertyMap(i)%is_EAM = thisProperty
227	>	if (i_is_EAM .and. j_is_EAM) then
228	>	iHash = ior(iHash, EAM_PAIR)
229	>	endif
230
231	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
232	<	PropertyMap(i)%is_Shape = thisProperty
231	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
232	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
233	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
234
235	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
236	<	PropertyMap(i)%is_FLARB = thisProperty
235	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
236	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
237	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
238	>
239	>
240	>	InteractionHash(i,j) = iHash
241	>	InteractionHash(j,i) = iHash
242	>
243	>	end do
244	>
245		end do
246
247	<	havePropertyMap = .true.
247	>	haveInteractionHash = .true.
248	>	end subroutine createInteractionHash
249
250	<	end subroutine createPropertyMap
250	>	subroutine createGtypeCutoffMap(stat)
251	>
252	>	integer, intent(out), optional :: stat
253	>	logical :: i_is_LJ
254	>	logical :: i_is_Elect
255	>	logical :: i_is_Sticky
256	>	logical :: i_is_StickyP
257	>	logical :: i_is_GB
258	>	logical :: i_is_EAM
259	>	logical :: i_is_Shape
260	>	logical :: GtypeFound
261	>
262	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
263	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
264	>	integer :: nGroupsInRow
265	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
266	>	real(kind=dp) :: biggestAtypeCutoff
267	>
268	>	stat = 0
269	>	if (.not. haveInteractionHash) then
270	>	call createInteractionHash(myStatus)
271	>	if (myStatus .ne. 0) then
272	>	write(default_error, *) 'createInteractionHash failed in doForces!'
273	>	stat = -1
274	>	return
275	>	endif
276	>	endif
277	>	#ifdef IS_MPI
278	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
279	>	#endif
280	>	nAtypes = getSize(atypes)
281	>	! Set all of the initial cutoffs to zero.
282	>	atypeMaxCutoff = 0.0_dp
283	>	do i = 1, nAtypes
284	>	if (SimHasAtype(i)) then
285	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
286	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
287	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
288	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
289	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
290	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
291	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
292	>
293	>
294	>	if (i_is_LJ) then
295	>	thisRcut = getSigma(i) * 2.5_dp
296	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
297	>	endif
298	>	if (i_is_Elect) then
299	>	thisRcut = defaultRcut
300	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
301	>	endif
302	>	if (i_is_Sticky) then
303	>	thisRcut = getStickyCut(i)
304	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
305	>	endif
306	>	if (i_is_StickyP) then
307	>	thisRcut = getStickyPowerCut(i)
308	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
309	>	endif
310	>	if (i_is_GB) then
311	>	thisRcut = getGayBerneCut(i)
312	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	>	endif
314	>	if (i_is_EAM) then
315	>	thisRcut = getEAMCut(i)
316	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
317	>	endif
318	>	if (i_is_Shape) then
319	>	thisRcut = getShapeCut(i)
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>
323	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
324	>	biggestAtypeCutoff = atypeMaxCutoff(i)
325	>	endif
326	>	endif
327	>	enddo
328	>
329	>	nGroupTypes = 0
330	>
331	>	istart = 1
332	>	#ifdef IS_MPI
333	>	iend = nGroupsInRow
334	>	#else
335	>	iend = nGroups
336	>	#endif
337	>
338	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
339	>	if(.not.allocated(groupToGtype)) then
340	>	allocate(groupToGtype(iend))
341	>	allocate(groupMaxCutoff(iend))
342	>	allocate(gtypeMaxCutoff(iend))
343	>	groupMaxCutoff = 0.0_dp
344	>	gtypeMaxCutoff = 0.0_dp
345	>	endif
346	>	!! first we do a single loop over the cutoff groups to find the
347	>	!! largest cutoff for any atypes present in this group.  We also
348	>	!! create gtypes at this point.
349	>
350	>	tol = 1.0d-6
351	>
352	>	do i = istart, iend
353	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
354	>	groupMaxCutoff(i) = 0.0_dp
355	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
356	>	atom1 = groupListRow(ia)
357	>	#ifdef IS_MPI
358	>	me_i = atid_row(atom1)
359	>	#else
360	>	me_i = atid(atom1)
361	>	#endif
362	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
363	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
364	>	endif
365	>	enddo
366	>
367	>	if (nGroupTypes.eq.0) then
368	>	nGroupTypes = nGroupTypes + 1
369	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
370	>	groupToGtype(i) = nGroupTypes
371	>	else
372	>	GtypeFound = .false.
373	>	do g = 1, nGroupTypes
374	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
375	>	groupToGtype(i) = g
376	>	GtypeFound = .true.
377	>	endif
378	>	enddo
379	>	if (.not.GtypeFound) then
380	>	nGroupTypes = nGroupTypes + 1
381	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
382	>	groupToGtype(i) = nGroupTypes
383	>	endif
384	>	endif
385	>	enddo
386	>
387	>	!! allocate the gtypeCutoffMap here.
388	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
389	>	!! then we do a double loop over all the group TYPES to find the cutoff
390	>	!! map between groups of two types
391	>
392	>	do i = 1, nGroupTypes
393	>	do j = 1, nGroupTypes
394	>
395	>	select case(cutoffPolicy)
396	>	case(TRADITIONAL_CUTOFF_POLICY)
397	>	thisRcut = maxval(gtypeMaxCutoff)
398	>	case(MIX_CUTOFF_POLICY)
399	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
400	>	case(MAX_CUTOFF_POLICY)
401	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
402	>	case default
403	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
404	>	return
405	>	end select
406	>	gtypeCutoffMap(i,j)%rcut = thisRcut
407	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
408	>	skin = defaultRlist - defaultRcut
409	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
410
411	+	enddo
412	+	enddo
413	+
414	+	haveGtypeCutoffMap = .true.
415	+	end subroutine createGtypeCutoffMap
416	+
417	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
418	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
419	+	integer, intent(in) :: cutPolicy
420	+
421	+	defaultRcut = defRcut
422	+	defaultRsw = defRsw
423	+	defaultRlist = defRlist
424	+	cutoffPolicy = cutPolicy
425	+	rcuti = 1.0_dp / defaultRcut
426	+	end subroutine setDefaultCutoffs
427	+
428	+	subroutine setCutoffPolicy(cutPolicy)
429	+
430	+	integer, intent(in) :: cutPolicy
431	+	cutoffPolicy = cutPolicy
432	+	call createGtypeCutoffMap()
433	+	end subroutine setCutoffPolicy
434	+
435	+
436		subroutine setSimVariables()
437		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()
438		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
439		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
440		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
441		SIM_uses_PBC = SimUsesPBC()
442	+	SIM_uses_RF = SimUsesRF()
443
444		haveSIMvariables = .true.
445
#	Line 241 | Line 452 | contains
452		integer :: myStatus
453
454		error = 0
244	–
245	–	if (.not. havePropertyMap) then
455
456	<	myStatus = 0
456	>	if (.not. haveInteractionHash) then
457	>	myStatus = 0
458	>	call createInteractionHash(myStatus)
459	>	if (myStatus .ne. 0) then
460	>	write(default_error, *) 'createInteractionHash failed in doForces!'
461	>	error = -1
462	>	return
463	>	endif
464	>	endif
465
466	<	call createPropertyMap(myStatus)
467	<
466	>	if (.not. haveGtypeCutoffMap) then
467	>	myStatus = 0
468	>	call createGtypeCutoffMap(myStatus)
469		if (myStatus .ne. 0) then
470	<	write(default_error, *) 'createPropertyMap failed in doForces!'
470	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
471		error = -1
472		return
473		endif
#	Line 259 | Line 477 | contains
477		call setSimVariables()
478		endif
479
480	<	if (.not. haveRlist) then
481	<	write(default_error, *) 'rList has not been set in doForces!'
482	<	error = -1
483	<	return
484	<	endif
480	>	!  if (.not. haveRlist) then
481	>	!     write(default_error, *) 'rList has not been set in doForces!'
482	>	!     error = -1
483	>	!     return
484	>	!  endif
485
486		if (.not. haveNeighborList) then
487		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 504 | contains
504		#endif
505		return
506		end subroutine doReadyCheck
289	–
507
291	–	subroutine init_FF(use_RF_c, thisStat)
508
509	<	logical, intent(in) :: use_RF_c
509	>	subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat)
510
511	+	logical, intent(in) :: use_RF
512	+	integer, intent(in) :: correctionMethod
513	+	real(kind=dp), intent(in) :: dampingAlpha
514		integer, intent(out) :: thisStat
515		integer :: my_status, nMatches
516		integer, pointer :: MatchList(:) => null()
#	Line 301 | Line 520 | contains
520		thisStat = 0
521
522		!! Fortran's version of a cast:
523	<	FF_uses_RF = use_RF_c
524	<
523	>	FF_uses_RF = use_RF
524	>
525	>
526		!! init_FF is called *after* all of the atom types have been
527		!! defined in atype_module using the new_atype subroutine.
528		!!
529		!! this will scan through the known atypes and figure out what
530		!! interactions are used by the force field.
531	<
531	>
532		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
533		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
534		FF_uses_GayBerne = .false.
535		FF_uses_EAM = .false.
536	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
536	>
537		call getMatchingElementList(atypes, "is_Directional", .true., &
538		nMatches, MatchList)
539		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
540
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	–
541		call getMatchingElementList(atypes, "is_Dipole", .true., &
542		nMatches, MatchList)
543	<	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
543	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
544
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	–
545		call getMatchingElementList(atypes, "is_GayBerne", .true., &
546		nMatches, MatchList)
547	<	if (nMatches .gt. 0) then
548	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
547	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
548	>
549		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
550		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
551
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
552
388	–	!! Assume sanity (for the sake of argument)
553		haveSaneForceField = .true.
554	<
554	>
555		!! check to make sure the FF_uses_RF setting makes sense
556	<
557	<	if (FF_uses_dipoles) then
556	>
557	>	if (FF_uses_Dipoles) then
558		if (FF_uses_RF) then
559		dielect = getDielect()
560		call initialize_rf(dielect)
561		endif
562		else
563	<	if (FF_uses_RF) then
563	>	if ((corrMethod == 3) .or. FF_uses_RF) then
564		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
565		thisStat = -1
566		haveSaneForceField = .false.
567		return
568		endif
569	<	endif
569	>	endif
570
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	–
571		if (FF_uses_EAM) then
572	<	call init_EAM_FF(my_status)
572	>	call init_EAM_FF(my_status)
573		if (my_status /= 0) then
574		write(default_error, *) "init_EAM_FF returned a bad status"
575		thisStat = -1
#	Line 433 | Line 587 | contains
587		endif
588		endif
589
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
590		if (.not. haveNeighborList) then
591		!! Create neighbor lists
592		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 596 | contains
596		return
597		endif
598		haveNeighborList = .true.
599	<	endif
600	<
599	>	endif
600	>
601		end subroutine init_FF
451	–
602
603	+
604		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
605		!------------------------------------------------------------->
606		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 650 | contains
650		integer :: localError
651		integer :: propPack_i, propPack_j
652		integer :: loopStart, loopEnd, loop
653	<
653	>	integer :: iHash
654		real(kind=dp) :: listSkin = 1.0
655	<
655	>
656		!! initialize local variables
657	<
657	>
658		#ifdef IS_MPI
659		pot_local = 0.0_dp
660		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 664 | contains
664		#else
665		natoms = nlocal
666		#endif
667	<
667	>
668		call doReadyCheck(localError)
669		if ( localError .ne. 0 ) then
670		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 672 | contains
672		return
673		end if
674		call zero_work_arrays()
675	<
675	>
676		do_pot = do_pot_c
677		do_stress = do_stress_c
678	<
678	>
679		! Gather all information needed by all force loops:
680	<
680	>
681		#ifdef IS_MPI
682	<
682	>
683		call gather(q, q_Row, plan_atom_row_3d)
684		call gather(q, q_Col, plan_atom_col_3d)
685
686		call gather(q_group, q_group_Row, plan_group_row_3d)
687		call gather(q_group, q_group_Col, plan_group_col_3d)
688	<
688	>
689		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
690		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
691		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
692	<
692	>
693		call gather(A, A_Row, plan_atom_row_rotation)
694		call gather(A, A_Col, plan_atom_col_rotation)
695		endif
696	<
696	>
697		#endif
698	<
698	>
699		!! Begin force loop timing:
700		#ifdef PROFILE
701		call cpu_time(forceTimeInitial)
702		nloops = nloops + 1
703		#endif
704	<
704	>
705		loopEnd = PAIR_LOOP
706		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
707		loopStart = PREPAIR_LOOP
#	Line 565 | Line 716 | contains
716		if (loop .eq. loopStart) then
717		#ifdef IS_MPI
718		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
719	<	update_nlist)
719	>	update_nlist)
720		#else
721		call checkNeighborList(nGroups, q_group, listSkin, &
722	<	update_nlist)
722	>	update_nlist)
723		#endif
724		endif
725	<
725	>
726		if (update_nlist) then
727		!! save current configuration and construct neighbor list
728		#ifdef IS_MPI
#	Line 582 | Line 733 | contains
733		neighborListSize = size(list)
734		nlist = 0
735		endif
736	<
736	>
737		istart = 1
738		#ifdef IS_MPI
739		iend = nGroupsInRow
#	Line 592 | Line 743 | contains
743		outer: do i = istart, iend
744
745		if (update_nlist) point(i) = nlist + 1
746	<
746	>
747		n_in_i = groupStartRow(i+1) - groupStartRow(i)
748	<
748	>
749		if (update_nlist) then
750		#ifdef IS_MPI
751		jstart = 1
#	Line 609 | Line 760 | contains
760		! make sure group i has neighbors
761		if (jstart .gt. jend) cycle outer
762		endif
763	<
763	>
764		do jnab = jstart, jend
765		if (update_nlist) then
766		j = jnab
#	Line 618 | Line 769 | contains
769		endif
770
771		#ifdef IS_MPI
772	+	me_j = atid_col(j)
773		call get_interatomic_vector(q_group_Row(:,i), &
774		q_group_Col(:,j), d_grp, rgrpsq)
775		#else
776	+	me_j = atid(j)
777		call get_interatomic_vector(q_group(:,i), &
778		q_group(:,j), d_grp, rgrpsq)
779		#endif
780
781	<	if (rgrpsq < rlistsq) then
781	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
782		if (update_nlist) then
783		nlist = nlist + 1
784	<
784	>
785		if (nlist > neighborListSize) then
786		#ifdef IS_MPI
787		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 795 | contains
795		end if
796		neighborListSize = size(list)
797		endif
798	<
798	>
799		list(nlist) = j
800		endif
801	<
801	>
802		if (loop .eq. PAIR_LOOP) then
803		vij = 0.0d0
804		fij(1:3) = 0.0d0
805		endif
806	<
806	>
807		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
808		in_switching_region)
809	<
809	>
810		n_in_j = groupStartCol(j+1) - groupStartCol(j)
811	<
811	>
812		do ia = groupStartRow(i), groupStartRow(i+1)-1
813	<
813	>
814		atom1 = groupListRow(ia)
815	<
815	>
816		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
817	<
817	>
818		atom2 = groupListCol(jb)
819	<
819	>
820		if (skipThisPair(atom1, atom2)) cycle inner
821
822		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 858 | contains
858		endif
859		enddo inner
860		enddo
861	<
861	>
862		if (loop .eq. PAIR_LOOP) then
863		if (in_switching_region) then
864		swderiv = vij*dswdr/rgrp
865		fij(1) = fij(1) + swderiv*d_grp(1)
866		fij(2) = fij(2) + swderiv*d_grp(2)
867		fij(3) = fij(3) + swderiv*d_grp(3)
868	<
868	>
869		do ia=groupStartRow(i), groupStartRow(i+1)-1
870		atom1=groupListRow(ia)
871		mf = mfactRow(atom1)
#	Line 726 | Line 879 | contains
879		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
880		#endif
881		enddo
882	<
882	>
883		do jb=groupStartCol(j), groupStartCol(j+1)-1
884		atom2=groupListCol(jb)
885		mf = mfactCol(atom2)
#	Line 741 | Line 894 | contains
894		#endif
895		enddo
896		endif
897	<
897	>
898		if (do_stress) call add_stress_tensor(d_grp, fij)
899		endif
900		end if
901		enddo
902		enddo outer
903	<
903	>
904		if (update_nlist) then
905		#ifdef IS_MPI
906		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 914 | contains
914		update_nlist = .false.
915		endif
916		endif
917	<
917	>
918		if (loop .eq. PREPAIR_LOOP) then
919		call do_preforce(nlocal, pot)
920		endif
921	<
921	>
922		enddo
923	<
923	>
924		!! Do timing
925		#ifdef PROFILE
926		call cpu_time(forceTimeFinal)
927		forceTime = forceTime + forceTimeFinal - forceTimeInitial
928		#endif
929	<
929	>
930		#ifdef IS_MPI
931		!!distribute forces
932	<
932	>
933		f_temp = 0.0_dp
934		call scatter(f_Row,f_temp,plan_atom_row_3d)
935		do i = 1,nlocal
936		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
937		end do
938	<
938	>
939		f_temp = 0.0_dp
940		call scatter(f_Col,f_temp,plan_atom_col_3d)
941		do i = 1,nlocal
942		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
943		end do
944	<
944	>
945		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
946		t_temp = 0.0_dp
947		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 950 | contains
950		end do
951		t_temp = 0.0_dp
952		call scatter(t_Col,t_temp,plan_atom_col_3d)
953	<
953	>
954		do i = 1,nlocal
955		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
956		end do
957		endif
958	<
958	>
959		if (do_pot) then
960		! scatter/gather pot_row into the members of my column
961		call scatter(pot_Row, pot_Temp, plan_atom_row)
962	<
962	>
963		! scatter/gather pot_local into all other procs
964		! add resultant to get total pot
965		do i = 1, nlocal
966		pot_local = pot_local + pot_Temp(i)
967		enddo
968	<
968	>
969		pot_Temp = 0.0_DP
970	<
970	>
971		call scatter(pot_Col, pot_Temp, plan_atom_col)
972		do i = 1, nlocal
973		pot_local = pot_local + pot_Temp(i)
974		enddo
975	<
975	>
976		endif
977		#endif
978	<
978	>
979		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
980	<
981	<	if (FF_uses_RF .and. SIM_uses_RF) then
982	<
980	>
981	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
982	>
983		#ifdef IS_MPI
984		call scatter(rf_Row,rf,plan_atom_row_3d)
985		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 987 | contains
987		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
988		end do
989		#endif
990	<
990	>
991		do i = 1, nLocal
992	<
992	>
993		rfpot = 0.0_DP
994		#ifdef IS_MPI
995		me_i = atid_row(i)
996		#else
997		me_i = atid(i)
998		#endif
999	+	iHash = InteractionHash(me_i,me_j)
1000
1001	<	if (PropertyMap(me_i)%is_Dipole) then
1002	<
1001	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1002	>
1003		mu_i = getDipoleMoment(me_i)
1004	<
1004	>
1005		!! The reaction field needs to include a self contribution
1006		!! to the field:
1007		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1012 | contains
1012		pot_local = pot_local + rfpot
1013		#else
1014		pot = pot + rfpot
1015	<
1015	>
1016		#endif
1017	<	endif
1017	>	endif
1018		enddo
1019		endif
1020		endif
1021	<
1022	<
1021	>
1022	>
1023		#ifdef IS_MPI
1024	<
1024	>
1025		if (do_pot) then
1026		pot = pot + pot_local
1027		!! we assume the c code will do the allreduce to get the total potential
1028		!! we could do it right here if we needed to...
1029		endif
1030	<
1030	>
1031		if (do_stress) then
1032		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1033		mpi_comm_world,mpi_err)
1034		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1035		mpi_comm_world,mpi_err)
1036		endif
1037	<
1037	>
1038		#else
1039	<
1039	>
1040		if (do_stress) then
1041		tau = tau_Temp
1042		virial = virial_Temp
1043		endif
1044	<
1044	>
1045		#endif
1046	<
1046	>
1047		end subroutine do_force_loop
1048	<
1048	>
1049		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1050		eFrame, A, f, t, pot, vpair, fpair)
1051
#	Line 910 | Line 1064 | contains
1064		real ( kind = dp ), intent(inout) :: d(3)
1065		integer :: me_i, me_j
1066
1067	+	integer :: iHash
1068	+
1069		r = sqrt(rijsq)
1070		vpair = 0.0d0
1071		fpair(1:3) = 0.0d0
#	Line 922 | Line 1078 | contains
1078		me_j = atid(j)
1079		#endif
1080
1081	<	!    write(*,*) i, j, me_i, me_j
1082	<
1083	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1084	<
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	<
1081	>	iHash = InteractionHash(me_i, me_j)
1082	>
1083	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1084	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1085		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
1086
1087	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1088	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1089	+	pot, eFrame, f, t, do_pot, corrMethod, rcuti)
1090
1091	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1091	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
1092
1093	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1094	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1095	<	pot, A, f, t, do_pot)
1093	>	! CHECK ME (RF needs to know about all electrostatic types)
1094	>	call accumulate_rf(i, j, r, eFrame, sw)
1095	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1096		endif
1097	<
1097	>
1098		endif
1099
1100	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1101	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	+	pot, A, f, t, do_pot)
1103	+	endif
1104
1105	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1106	<
1107	<	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	<
1105	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1106	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1107	>	pot, A, f, t, do_pot)
1108		endif
1109	+
1110	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1111	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1112	+	pot, A, f, t, do_pot)
1113	+	endif
1114
1115	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1116	<
1117	<	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	<
1115	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1116	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1117	>	!           pot, A, f, t, do_pot)
1118		endif
1119
1120	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1121	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1122	+	do_pot)
1123	+	endif
1124
1125	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1125	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1126	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1127	>	pot, A, f, t, do_pot)
1128	>	endif
1129
1130	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1131	<	if ( PropertyMap(me_i)%is_Shape .and. &
1132	<	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	<
1130	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1131	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1132	>	pot, A, f, t, do_pot)
1133		endif
1134
1135		end subroutine do_pair
#	Line 999 | Line 1137 | contains
1137		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1138		do_pot, do_stress, eFrame, A, f, t, pot)
1139
1140	<	real( kind = dp ) :: pot, sw
1141	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1142	<	real (kind=dp), dimension(9,nLocal) :: A
1143	<	real (kind=dp), dimension(3,nLocal) :: f
1144	<	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	<
1140	>	real( kind = dp ) :: pot, sw
1141	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1142	>	real (kind=dp), dimension(9,nLocal) :: A
1143	>	real (kind=dp), dimension(3,nLocal) :: f
1144	>	real (kind=dp), dimension(3,nLocal) :: t
1145
1146	+	logical, intent(inout) :: do_pot, do_stress
1147	+	integer, intent(in) :: i, j
1148	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1149	+	real ( kind = dp )                :: r, rc
1150	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1151	+
1152	+	integer :: me_i, me_j, iHash
1153	+
1154		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1155
1156		#ifdef IS_MPI
1157	<	me_i = atid_row(i)
1158	<	me_j = atid_col(j)
1157	>	me_i = atid_row(i)
1158	>	me_j = atid_col(j)
1159		#else
1160	<	me_i = atid(i)
1161	<	me_j = atid(j)
1160	>	me_i = atid(i)
1161	>	me_j = atid(j)
1162		#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
1163
1164	<	q_group_Row = 0.0_dp
1165	<	q_group_Col = 0.0_dp
1166	<
1167	<	eFrame_Row = 0.0_dp
1168	<	eFrame_Col = 0.0_dp
1169	<
1170	<	A_Row = 0.0_dp
1171	<	A_Col = 0.0_dp
1172	<
1173	<	f_Row = 0.0_dp
1174	<	f_Col = 0.0_dp
1175	<	f_Temp = 0.0_dp
1176	<
1177	<	t_Row = 0.0_dp
1178	<	t_Col = 0.0_dp
1179	<	t_Temp = 0.0_dp
1180	<
1181	<	pot_Row = 0.0_dp
1182	<	pot_Col = 0.0_dp
1183	<	pot_Temp = 0.0_dp
1184	<
1185	<	rf_Row = 0.0_dp
1186	<	rf_Col = 0.0_dp
1187	<	rf_Temp = 0.0_dp
1188	<
1189	<	#endif
1190	<
1191	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1192	<	call clean_EAM()
1193	<	endif
1194	<
1195	<	rf = 0.0_dp
1196	<	tau_Temp = 0.0_dp
1197	<	virial_Temp = 0.0_dp
1198	<	end subroutine zero_work_arrays
1199	<
1200	<	function skipThisPair(atom1, atom2) result(skip_it)
1201	<	integer, intent(in) :: atom1
1202	<	integer, intent(in), optional :: atom2
1203	<	logical :: skip_it
1204	<	integer :: unique_id_1, unique_id_2
1205	<	integer :: me_i,me_j
1206	<	integer :: i
1207	<
1208	<	skip_it = .false.
1209	<
1210	<	!! there are a number of reasons to skip a pair or a particle
1211	<	!! mostly we do this to exclude atoms who are involved in short
1212	<	!! range interactions (bonds, bends, torsions), but we also need
1213	<	!! to exclude some overcounted interactions that result from
1214	<	!! the parallel decomposition
1215	<
1216	<	#ifdef IS_MPI
1217	<	!! in MPI, we have to look up the unique IDs for each atom
1218	<	unique_id_1 = AtomRowToGlobal(atom1)
1219	<	#else
1220	<	!! in the normal loop, the atom numbers are unique
1221	<	unique_id_1 = atom1
1222	<	#endif
1223	<
1224	<	!! We were called with only one atom, so just check the global exclude
1225	<	!! list for this atom
1226	<	if (.not. present(atom2)) then
1227	<	do i = 1, nExcludes_global
1228	<	if (excludesGlobal(i) == unique_id_1) then
1229	<	skip_it = .true.
1230	<	return
1231	<	end if
1232	<	end do
1233	<	return
1234	<	end if
1235	<
1236	<	#ifdef IS_MPI
1237	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1164	>	iHash = InteractionHash(me_i, me_j)
1165	>
1166	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1167	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1168	>	endif
1169	>
1170	>	end subroutine do_prepair
1171	>
1172	>
1173	>	subroutine do_preforce(nlocal,pot)
1174	>	integer :: nlocal
1175	>	real( kind = dp ) :: pot
1176	>
1177	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1178	>	call calc_EAM_preforce_Frho(nlocal,pot)
1179	>	endif
1180	>
1181	>
1182	>	end subroutine do_preforce
1183	>
1184	>
1185	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1186	>
1187	>	real (kind = dp), dimension(3) :: q_i
1188	>	real (kind = dp), dimension(3) :: q_j
1189	>	real ( kind = dp ), intent(out) :: r_sq
1190	>	real( kind = dp ) :: d(3), scaled(3)
1191	>	integer i
1192	>
1193	>	d(1:3) = q_j(1:3) - q_i(1:3)
1194	>
1195	>	! Wrap back into periodic box if necessary
1196	>	if ( SIM_uses_PBC ) then
1197	>
1198	>	if( .not.boxIsOrthorhombic ) then
1199	>	! calc the scaled coordinates.
1200	>
1201	>	scaled = matmul(HmatInv, d)
1202	>
1203	>	! wrap the scaled coordinates
1204	>
1205	>	scaled = scaled  - anint(scaled)
1206	>
1207	>
1208	>	! calc the wrapped real coordinates from the wrapped scaled
1209	>	! coordinates
1210	>
1211	>	d = matmul(Hmat,scaled)
1212	>
1213	>	else
1214	>	! calc the scaled coordinates.
1215	>
1216	>	do i = 1, 3
1217	>	scaled(i) = d(i) * HmatInv(i,i)
1218	>
1219	>	! wrap the scaled coordinates
1220	>
1221	>	scaled(i) = scaled(i) - anint(scaled(i))
1222	>
1223	>	! calc the wrapped real coordinates from the wrapped scaled
1224	>	! coordinates
1225	>
1226	>	d(i) = scaled(i)*Hmat(i,i)
1227	>	enddo
1228	>	endif
1229	>
1230	>	endif
1231	>
1232	>	r_sq = dot_product(d,d)
1233	>
1234	>	end subroutine get_interatomic_vector
1235	>
1236	>	subroutine zero_work_arrays()
1237	>
1238		#ifdef IS_MPI
1239	<	!! this situation should only arise in MPI simulations
1240	<	if (unique_id_1 == unique_id_2) then
1241	<	skip_it = .true.
1242	<	return
1243	<	end if
1244	<
1245	<	!! this prevents us from doing the pair on multiple processors
1246	<	if (unique_id_1 < unique_id_2) then
1247	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1248	<	skip_it = .true.
1249	<	return
1250	<	endif
1251	<	else
1252	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1253	<	skip_it = .true.
1254	<	return
1255	<	endif
1256	<	endif
1239	>
1240	>	q_Row = 0.0_dp
1241	>	q_Col = 0.0_dp
1242	>
1243	>	q_group_Row = 0.0_dp
1244	>	q_group_Col = 0.0_dp
1245	>
1246	>	eFrame_Row = 0.0_dp
1247	>	eFrame_Col = 0.0_dp
1248	>
1249	>	A_Row = 0.0_dp
1250	>	A_Col = 0.0_dp
1251	>
1252	>	f_Row = 0.0_dp
1253	>	f_Col = 0.0_dp
1254	>	f_Temp = 0.0_dp
1255	>
1256	>	t_Row = 0.0_dp
1257	>	t_Col = 0.0_dp
1258	>	t_Temp = 0.0_dp
1259	>
1260	>	pot_Row = 0.0_dp
1261	>	pot_Col = 0.0_dp
1262	>	pot_Temp = 0.0_dp
1263	>
1264	>	rf_Row = 0.0_dp
1265	>	rf_Col = 0.0_dp
1266	>	rf_Temp = 0.0_dp
1267	>
1268		#endif
1269	<
1270	<	!! the rest of these situations can happen in all simulations:
1271	<	do i = 1, nExcludes_global
1272	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1273	<	(excludesGlobal(i) == unique_id_2)) then
1274	<	skip_it = .true.
1275	<	return
1276	<	endif
1277	<	enddo
1278	<
1279	<	do i = 1, nSkipsForAtom(atom1)
1280	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1281	<	skip_it = .true.
1282	<	return
1283	<	endif
1284	<	end do
1285	<
1286	<	return
1287	<	end function skipThisPair
1288	<
1289	<	function FF_UsesDirectionalAtoms() result(doesit)
1290	<	logical :: doesit
1291	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1292	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1293	<	FF_uses_GayBerne .or. FF_uses_Shapes
1294	<	end function FF_UsesDirectionalAtoms
1295	<
1296	<	function FF_RequiresPrepairCalc() result(doesit)
1297	<	logical :: doesit
1298	<	doesit = FF_uses_EAM
1299	<	end function FF_RequiresPrepairCalc
1300	<
1301	<	function FF_RequiresPostpairCalc() result(doesit)
1302	<	logical :: doesit
1303	<	doesit = FF_uses_RF
1304	<	end function FF_RequiresPostpairCalc
1305	<
1269	>
1270	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1271	>	call clean_EAM()
1272	>	endif
1273	>
1274	>	rf = 0.0_dp
1275	>	tau_Temp = 0.0_dp
1276	>	virial_Temp = 0.0_dp
1277	>	end subroutine zero_work_arrays
1278	>
1279	>	function skipThisPair(atom1, atom2) result(skip_it)
1280	>	integer, intent(in) :: atom1
1281	>	integer, intent(in), optional :: atom2
1282	>	logical :: skip_it
1283	>	integer :: unique_id_1, unique_id_2
1284	>	integer :: me_i,me_j
1285	>	integer :: i
1286	>
1287	>	skip_it = .false.
1288	>
1289	>	!! there are a number of reasons to skip a pair or a particle
1290	>	!! mostly we do this to exclude atoms who are involved in short
1291	>	!! range interactions (bonds, bends, torsions), but we also need
1292	>	!! to exclude some overcounted interactions that result from
1293	>	!! the parallel decomposition
1294	>
1295	>	#ifdef IS_MPI
1296	>	!! in MPI, we have to look up the unique IDs for each atom
1297	>	unique_id_1 = AtomRowToGlobal(atom1)
1298	>	#else
1299	>	!! in the normal loop, the atom numbers are unique
1300	>	unique_id_1 = atom1
1301	>	#endif
1302	>
1303	>	!! We were called with only one atom, so just check the global exclude
1304	>	!! list for this atom
1305	>	if (.not. present(atom2)) then
1306	>	do i = 1, nExcludes_global
1307	>	if (excludesGlobal(i) == unique_id_1) then
1308	>	skip_it = .true.
1309	>	return
1310	>	end if
1311	>	end do
1312	>	return
1313	>	end if
1314	>
1315	>	#ifdef IS_MPI
1316	>	unique_id_2 = AtomColToGlobal(atom2)
1317	>	#else
1318	>	unique_id_2 = atom2
1319	>	#endif
1320	>
1321	>	#ifdef IS_MPI
1322	>	!! this situation should only arise in MPI simulations
1323	>	if (unique_id_1 == unique_id_2) then
1324	>	skip_it = .true.
1325	>	return
1326	>	end if
1327	>
1328	>	!! this prevents us from doing the pair on multiple processors
1329	>	if (unique_id_1 < unique_id_2) then
1330	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1331	>	skip_it = .true.
1332	>	return
1333	>	endif
1334	>	else
1335	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1336	>	skip_it = .true.
1337	>	return
1338	>	endif
1339	>	endif
1340	>	#endif
1341	>
1342	>	!! the rest of these situations can happen in all simulations:
1343	>	do i = 1, nExcludes_global
1344	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1345	>	(excludesGlobal(i) == unique_id_2)) then
1346	>	skip_it = .true.
1347	>	return
1348	>	endif
1349	>	enddo
1350	>
1351	>	do i = 1, nSkipsForAtom(atom1)
1352	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1353	>	skip_it = .true.
1354	>	return
1355	>	endif
1356	>	end do
1357	>
1358	>	return
1359	>	end function skipThisPair
1360	>
1361	>	function FF_UsesDirectionalAtoms() result(doesit)
1362	>	logical :: doesit
1363	>	doesit = FF_uses_DirectionalAtoms
1364	>	end function FF_UsesDirectionalAtoms
1365	>
1366	>	function FF_RequiresPrepairCalc() result(doesit)
1367	>	logical :: doesit
1368	>	doesit = FF_uses_EAM
1369	>	end function FF_RequiresPrepairCalc
1370	>
1371	>	function FF_RequiresPostpairCalc() result(doesit)
1372	>	logical :: doesit
1373	>	doesit = FF_uses_RF
1374	>	if (corrMethod == 3) doesit = .true.
1375	>	end function FF_RequiresPostpairCalc
1376	>
1377		#ifdef PROFILE
1378	<	function getforcetime() result(totalforcetime)
1379	<	real(kind=dp) :: totalforcetime
1380	<	totalforcetime = forcetime
1381	<	end function getforcetime
1378	>	function getforcetime() result(totalforcetime)
1379	>	real(kind=dp) :: totalforcetime
1380	>	totalforcetime = forcetime
1381	>	end function getforcetime
1382		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1383
1384	<	subroutine add_stress_tensor(dpair, fpair)
1385	<
1386	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1387	<
1388	<	! because the d vector is the rj - ri vector, and
1389	<	! because fx, fy, fz are the force on atom i, we need a
1390	<	! negative sign here:
1391	<
1392	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1393	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1394	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1395	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1396	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1397	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1398	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1399	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1400	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1401	<
1402	<	virial_Temp = virial_Temp + &
1403	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1404	<
1405	<	end subroutine add_stress_tensor
1406	<
1384	>	!! This cleans componets of force arrays belonging only to fortran
1385	>
1386	>	subroutine add_stress_tensor(dpair, fpair)
1387	>
1388	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1389	>
1390	>	! because the d vector is the rj - ri vector, and
1391	>	! because fx, fy, fz are the force on atom i, we need a
1392	>	! negative sign here:
1393	>
1394	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1395	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1396	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1397	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1398	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1399	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1400	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1401	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1402	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1403	>
1404	>	virial_Temp = virial_Temp + &
1405	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1406	>
1407	>	end subroutine add_stress_tensor
1408	>
1409		end module doForces

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