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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 2279 by chrisfen, Tue Aug 30 18:23:50 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 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $
49
50
51		module doForces
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
80	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>
89		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
90		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
91		logical, save :: FF_uses_GayBerne
92		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
93		logical, save :: FF_uses_RF
94
95		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
96		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
97		logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: corrMethod
103
104		public :: init_FF
105	+	public :: setDefaultCutoffs
106		public :: do_force_loop
107	<	public :: setRlistDF
107	>	public :: createInteractionHash
108	>	public :: createGtypeCutoffMap
109	>	public :: getStickyCut
110	>	public :: getStickyPowerCut
111	>	public :: getGayBerneCut
112	>	public :: getEAMCut
113	>	public :: getShapeCut
114
115		#ifdef PROFILE
116		public :: getforcetime
#	Line 125 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
127	+	integer, dimension(:), allocatable :: groupToGtype
128	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
129	+	type ::gtypeCutoffs
130	+	real(kind=dp) :: rcut
131	+	real(kind=dp) :: rcutsq
132	+	real(kind=dp) :: rlistsq
133	+	end type gtypeCutoffs
134	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
135
136	<	type :: Properties
137	<	logical :: is_Directional   = .false.
138	<	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	<
136	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
137	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
138	>
139		contains
140
141	<	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)
141	>	subroutine createInteractionHash(status)
142		integer :: nAtypes
143	<	integer :: status
143	>	integer, intent(out) :: status
144		integer :: i
145	<	logical :: thisProperty
146	<	real (kind=DP) :: thisDPproperty
145	>	integer :: j
146	>	integer :: iHash
147	>	!! Test Types
148	>	logical :: i_is_LJ
149	>	logical :: i_is_Elect
150	>	logical :: i_is_Sticky
151	>	logical :: i_is_StickyP
152	>	logical :: i_is_GB
153	>	logical :: i_is_EAM
154	>	logical :: i_is_Shape
155	>	logical :: j_is_LJ
156	>	logical :: j_is_Elect
157	>	logical :: j_is_Sticky
158	>	logical :: j_is_StickyP
159	>	logical :: j_is_GB
160	>	logical :: j_is_EAM
161	>	logical :: j_is_Shape
162	>	real(kind=dp) :: myRcut
163
164	<	status = 0
164	>	status = 0
165
166	+	if (.not. associated(atypes)) then
167	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
168	+	status = -1
169	+	return
170	+	endif
171	+
172		nAtypes = getSize(atypes)
173	<
173	>
174		if (nAtypes == 0) then
175		status = -1
176		return
177		end if
178	<
179	<	if (.not. allocated(PropertyMap)) then
180	<	allocate(PropertyMap(nAtypes))
178	>
179	>	if (.not. allocated(InteractionHash)) then
180	>	allocate(InteractionHash(nAtypes,nAtypes))
181		endif
182
183	+	if (.not. allocated(atypeMaxCutoff)) then
184	+	allocate(atypeMaxCutoff(nAtypes))
185	+	endif
186	+
187		do i = 1, nAtypes
188	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
189	<	PropertyMap(i)%is_Directional = thisProperty
188	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
189	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
190	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
191	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
192	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
193	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
194	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
195
196	<	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
196	>	do j = i, nAtypes
197
198	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
199	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
198	>	iHash = 0
199	>	myRcut = 0.0_dp
200
201	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
202	<	PropertyMap(i)%is_Quadrupole = thisProperty
201	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
202	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
203	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
204	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
205	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
206	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
207	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
208
209	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
210	<	PropertyMap(i)%is_Sticky = thisProperty
209	>	if (i_is_LJ .and. j_is_LJ) then
210	>	iHash = ior(iHash, LJ_PAIR)
211	>	endif
212	>
213	>	if (i_is_Elect .and. j_is_Elect) then
214	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
215	>	endif
216	>
217	>	if (i_is_Sticky .and. j_is_Sticky) then
218	>	iHash = ior(iHash, STICKY_PAIR)
219	>	endif
220
221	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
222	<	PropertyMap(i)%is_GayBerne = thisProperty
221	>	if (i_is_StickyP .and. j_is_StickyP) then
222	>	iHash = ior(iHash, STICKYPOWER_PAIR)
223	>	endif
224
225	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
226	<	PropertyMap(i)%is_EAM = thisProperty
225	>	if (i_is_EAM .and. j_is_EAM) then
226	>	iHash = ior(iHash, EAM_PAIR)
227	>	endif
228
229	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
230	<	PropertyMap(i)%is_Shape = thisProperty
229	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
230	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
231	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
232
233	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
234	<	PropertyMap(i)%is_FLARB = thisProperty
233	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
234	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
235	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
236	>
237	>
238	>	InteractionHash(i,j) = iHash
239	>	InteractionHash(j,i) = iHash
240	>
241	>	end do
242	>
243		end do
244
245	<	havePropertyMap = .true.
245	>	haveInteractionHash = .true.
246	>	end subroutine createInteractionHash
247
248	<	end subroutine createPropertyMap
248	>	subroutine createGtypeCutoffMap(stat)
249
250	+	integer, intent(out), optional :: stat
251	+	logical :: i_is_LJ
252	+	logical :: i_is_Elect
253	+	logical :: i_is_Sticky
254	+	logical :: i_is_StickyP
255	+	logical :: i_is_GB
256	+	logical :: i_is_EAM
257	+	logical :: i_is_Shape
258	+
259	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
260	+	integer :: n_in_i
261	+	real(kind=dp):: thisSigma, bigSigma, thisRcut
262	+	real(kind=dp) :: biggestAtypeCutoff
263	+
264	+	stat = 0
265	+	if (.not. haveInteractionHash) then
266	+	call createInteractionHash(myStatus)
267	+	if (myStatus .ne. 0) then
268	+	write(default_error, *) 'createInteractionHash failed in doForces!'
269	+	stat = -1
270	+	return
271	+	endif
272	+	endif
273	+
274	+	nAtypes = getSize(atypes)
275	+
276	+	do i = 1, nAtypes
277	+	if (SimHasAtype(i)) then
278	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
279	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
280	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
281	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
282	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
283	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
284	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
285	+
286	+	if (i_is_LJ) then
287	+	thisRcut = getSigma(i) * 2.5_dp
288	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
289	+	endif
290	+	if (i_is_Elect) then
291	+	thisRcut = defaultRcut
292	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
293	+	endif
294	+	if (i_is_Sticky) then
295	+	thisRcut = getStickyCut(i)
296	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
297	+	endif
298	+	if (i_is_StickyP) then
299	+	thisRcut = getStickyPowerCut(i)
300	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
301	+	endif
302	+	if (i_is_GB) then
303	+	thisRcut = getGayBerneCut(i)
304	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
305	+	endif
306	+	if (i_is_EAM) then
307	+	thisRcut = getEAMCut(i)
308	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
309	+	endif
310	+	if (i_is_Shape) then
311	+	thisRcut = getShapeCut(i)
312	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313	+	endif
314	+
315	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
316	+	biggestAtypeCutoff = atypeMaxCutoff(i)
317	+	endif
318	+	endif
319	+	enddo
320	+
321	+	istart = 1
322	+	#ifdef IS_MPI
323	+	iend = nGroupsInRow
324	+	#else
325	+	iend = nGroups
326	+	#endif
327	+	outer: do i = istart, iend
328	+
329	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
330	+
331	+	#ifdef IS_MPI
332	+	jstart = 1
333	+	jend = nGroupsInCol
334	+	#else
335	+	jstart = i+1
336	+	jend = nGroups
337	+	#endif
338	+
339	+
340	+
341	+
342	+
343	+
344	+	enddo outer
345	+
346	+	haveGtypeCutoffMap = .true.
347	+	end subroutine createGtypeCutoffMap
348	+
349	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
350	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
351	+	integer, intent(in) :: cutPolicy
352	+
353	+	defaultRcut = defRcut
354	+	defaultRsw = defRsw
355	+	defaultRlist = defRlist
356	+	cutoffPolicy = cutPolicy
357	+	end subroutine setDefaultCutoffs
358	+
359	+	subroutine setCutoffPolicy(cutPolicy)
360	+
361	+	integer, intent(in) :: cutPolicy
362	+	cutoffPolicy = cutPolicy
363	+	call createGtypeCutoffMap()
364	+
365	+	end subroutine setCutoffPolicy
366	+
367	+
368		subroutine setSimVariables()
369		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()
370		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
371		SIM_uses_RF = SimUsesRF()
372		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
373		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 384 | contains
384		integer :: myStatus
385
386		error = 0
244	–
245	–	if (.not. havePropertyMap) then
387
388	<	myStatus = 0
389	<
390	<	call createPropertyMap(myStatus)
388	>	if (.not. haveInteractionHash) then
389	>	myStatus = 0
390	>	call createInteractionHash(myStatus)
391	>	if (myStatus .ne. 0) then
392	>	write(default_error, *) 'createInteractionHash failed in doForces!'
393	>	error = -1
394	>	return
395	>	endif
396	>	endif
397
398	+	if (.not. haveGtypeCutoffMap) then
399	+	myStatus = 0
400	+	call createGtypeCutoffMap(myStatus)
401		if (myStatus .ne. 0) then
402	<	write(default_error, *) 'createPropertyMap failed in doForces!'
402	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
403		error = -1
404		return
405		endif
#	Line 286 | Line 436 | contains
436		#endif
437		return
438		end subroutine doReadyCheck
289	–
439
291	–	subroutine init_FF(use_RF_c, thisStat)
440
441	<	logical, intent(in) :: use_RF_c
441	>	subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat)
442
443	+	logical, intent(in) :: use_RF_c
444	+	logical, intent(in) :: use_UW_c
445	+	logical, intent(in) :: use_DW_c
446		integer, intent(out) :: thisStat
447		integer :: my_status, nMatches
448	+	integer :: corrMethod
449		integer, pointer :: MatchList(:) => null()
450		real(kind=dp) :: rcut, rrf, rt, dielect
451
#	Line 302 | Line 454 | contains
454
455		!! Fortran's version of a cast:
456		FF_uses_RF = use_RF_c
457	+
458	+	!! set the electrostatic correction method
459	+	if (use_UW_c .eq. .true.) then
460	+	corrMethod = 1
461	+	elseif (use_DW_c .eq. .true.) then
462	+	corrMethod = 2
463	+	else
464	+	corrMethod = 0
465	+	endif
466
467		!! init_FF is called *after* all of the atom types have been
468		!! defined in atype_module using the new_atype subroutine.
469		!!
470		!! this will scan through the known atypes and figure out what
471		!! interactions are used by the force field.
472	<
472	>
473		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
474		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
475		FF_uses_GayBerne = .false.
476		FF_uses_EAM = .false.
477	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
477	>
478		call getMatchingElementList(atypes, "is_Directional", .true., &
479		nMatches, MatchList)
480		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
481
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	–
482		call getMatchingElementList(atypes, "is_Dipole", .true., &
483		nMatches, MatchList)
484	<	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
484	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
485
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	–
486		call getMatchingElementList(atypes, "is_GayBerne", .true., &
487		nMatches, MatchList)
488	<	if (nMatches .gt. 0) then
489	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
488	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
489	>
490		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
491		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
492
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
493
388	–	!! Assume sanity (for the sake of argument)
494		haveSaneForceField = .true.
495	<
495	>
496		!! check to make sure the FF_uses_RF setting makes sense
497	<
498	<	if (FF_uses_dipoles) then
497	>
498	>	if (FF_uses_Dipoles) then
499		if (FF_uses_RF) then
500		dielect = getDielect()
501		call initialize_rf(dielect)
#	Line 402 | Line 507 | contains
507		haveSaneForceField = .false.
508		return
509		endif
510	<	endif
510	>	endif
511
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	–
512		if (FF_uses_EAM) then
513	<	call init_EAM_FF(my_status)
513	>	call init_EAM_FF(my_status)
514		if (my_status /= 0) then
515		write(default_error, *) "init_EAM_FF returned a bad status"
516		thisStat = -1
#	Line 433 | Line 528 | contains
528		endif
529		endif
530
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
531		if (.not. haveNeighborList) then
532		!! Create neighbor lists
533		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 537 | contains
537		return
538		endif
539		haveNeighborList = .true.
540	<	endif
541	<
540	>	endif
541	>
542		end subroutine init_FF
451	–
543
544	+
545		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
546		!------------------------------------------------------------->
547		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 591 | contains
591		integer :: localError
592		integer :: propPack_i, propPack_j
593		integer :: loopStart, loopEnd, loop
594	<
594	>	integer :: iHash
595		real(kind=dp) :: listSkin = 1.0
596	<
596	>
597		!! initialize local variables
598	<
598	>
599		#ifdef IS_MPI
600		pot_local = 0.0_dp
601		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 605 | contains
605		#else
606		natoms = nlocal
607		#endif
608	<
608	>
609		call doReadyCheck(localError)
610		if ( localError .ne. 0 ) then
611		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 613 | contains
613		return
614		end if
615		call zero_work_arrays()
616	<
616	>
617		do_pot = do_pot_c
618		do_stress = do_stress_c
619	<
619	>
620		! Gather all information needed by all force loops:
621	<
621	>
622		#ifdef IS_MPI
623	<
623	>
624		call gather(q, q_Row, plan_atom_row_3d)
625		call gather(q, q_Col, plan_atom_col_3d)
626
627		call gather(q_group, q_group_Row, plan_group_row_3d)
628		call gather(q_group, q_group_Col, plan_group_col_3d)
629	<
629	>
630		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
631		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
632		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
633	<
633	>
634		call gather(A, A_Row, plan_atom_row_rotation)
635		call gather(A, A_Col, plan_atom_col_rotation)
636		endif
637	<
637	>
638		#endif
639	<
639	>
640		!! Begin force loop timing:
641		#ifdef PROFILE
642		call cpu_time(forceTimeInitial)
643		nloops = nloops + 1
644		#endif
645	<
645	>
646		loopEnd = PAIR_LOOP
647		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
648		loopStart = PREPAIR_LOOP
#	Line 565 | Line 657 | contains
657		if (loop .eq. loopStart) then
658		#ifdef IS_MPI
659		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
660	<	update_nlist)
660	>	update_nlist)
661		#else
662		call checkNeighborList(nGroups, q_group, listSkin, &
663	<	update_nlist)
663	>	update_nlist)
664		#endif
665		endif
666	<
666	>
667		if (update_nlist) then
668		!! save current configuration and construct neighbor list
669		#ifdef IS_MPI
#	Line 582 | Line 674 | contains
674		neighborListSize = size(list)
675		nlist = 0
676		endif
677	<
677	>
678		istart = 1
679		#ifdef IS_MPI
680		iend = nGroupsInRow
#	Line 592 | Line 684 | contains
684		outer: do i = istart, iend
685
686		if (update_nlist) point(i) = nlist + 1
687	<
687	>
688		n_in_i = groupStartRow(i+1) - groupStartRow(i)
689	<
689	>
690		if (update_nlist) then
691		#ifdef IS_MPI
692		jstart = 1
#	Line 609 | Line 701 | contains
701		! make sure group i has neighbors
702		if (jstart .gt. jend) cycle outer
703		endif
704	<
704	>
705		do jnab = jstart, jend
706		if (update_nlist) then
707		j = jnab
#	Line 618 | Line 710 | contains
710		endif
711
712		#ifdef IS_MPI
713	+	me_j = atid_col(j)
714		call get_interatomic_vector(q_group_Row(:,i), &
715		q_group_Col(:,j), d_grp, rgrpsq)
716		#else
717	+	me_j = atid(j)
718		call get_interatomic_vector(q_group(:,i), &
719		q_group(:,j), d_grp, rgrpsq)
720		#endif
721
722	<	if (rgrpsq < rlistsq) then
722	>	if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
723		if (update_nlist) then
724		nlist = nlist + 1
725	<
725	>
726		if (nlist > neighborListSize) then
727		#ifdef IS_MPI
728		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 736 | contains
736		end if
737		neighborListSize = size(list)
738		endif
739	<
739	>
740		list(nlist) = j
741		endif
742	<
742	>
743		if (loop .eq. PAIR_LOOP) then
744		vij = 0.0d0
745		fij(1:3) = 0.0d0
746		endif
747	<
747	>
748		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
749		in_switching_region)
750	<
750	>
751		n_in_j = groupStartCol(j+1) - groupStartCol(j)
752	<
752	>
753		do ia = groupStartRow(i), groupStartRow(i+1)-1
754	<
754	>
755		atom1 = groupListRow(ia)
756	<
756	>
757		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
758	<
758	>
759		atom2 = groupListCol(jb)
760	<
760	>
761		if (skipThisPair(atom1, atom2)) cycle inner
762
763		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 799 | contains
799		endif
800		enddo inner
801		enddo
802	<
802	>
803		if (loop .eq. PAIR_LOOP) then
804		if (in_switching_region) then
805		swderiv = vij*dswdr/rgrp
806		fij(1) = fij(1) + swderiv*d_grp(1)
807		fij(2) = fij(2) + swderiv*d_grp(2)
808		fij(3) = fij(3) + swderiv*d_grp(3)
809	<
809	>
810		do ia=groupStartRow(i), groupStartRow(i+1)-1
811		atom1=groupListRow(ia)
812		mf = mfactRow(atom1)
#	Line 726 | Line 820 | contains
820		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
821		#endif
822		enddo
823	<
823	>
824		do jb=groupStartCol(j), groupStartCol(j+1)-1
825		atom2=groupListCol(jb)
826		mf = mfactCol(atom2)
#	Line 741 | Line 835 | contains
835		#endif
836		enddo
837		endif
838	<
838	>
839		if (do_stress) call add_stress_tensor(d_grp, fij)
840		endif
841		end if
842		enddo
843		enddo outer
844	<
844	>
845		if (update_nlist) then
846		#ifdef IS_MPI
847		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 855 | contains
855		update_nlist = .false.
856		endif
857		endif
858	<
858	>
859		if (loop .eq. PREPAIR_LOOP) then
860		call do_preforce(nlocal, pot)
861		endif
862	<
862	>
863		enddo
864	<
864	>
865		!! Do timing
866		#ifdef PROFILE
867		call cpu_time(forceTimeFinal)
868		forceTime = forceTime + forceTimeFinal - forceTimeInitial
869		#endif
870	<
870	>
871		#ifdef IS_MPI
872		!!distribute forces
873	<
873	>
874		f_temp = 0.0_dp
875		call scatter(f_Row,f_temp,plan_atom_row_3d)
876		do i = 1,nlocal
877		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
878		end do
879	<
879	>
880		f_temp = 0.0_dp
881		call scatter(f_Col,f_temp,plan_atom_col_3d)
882		do i = 1,nlocal
883		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
884		end do
885	<
885	>
886		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
887		t_temp = 0.0_dp
888		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 891 | contains
891		end do
892		t_temp = 0.0_dp
893		call scatter(t_Col,t_temp,plan_atom_col_3d)
894	<
894	>
895		do i = 1,nlocal
896		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
897		end do
898		endif
899	<
899	>
900		if (do_pot) then
901		! scatter/gather pot_row into the members of my column
902		call scatter(pot_Row, pot_Temp, plan_atom_row)
903	<
903	>
904		! scatter/gather pot_local into all other procs
905		! add resultant to get total pot
906		do i = 1, nlocal
907		pot_local = pot_local + pot_Temp(i)
908		enddo
909	<
909	>
910		pot_Temp = 0.0_DP
911	<
911	>
912		call scatter(pot_Col, pot_Temp, plan_atom_col)
913		do i = 1, nlocal
914		pot_local = pot_local + pot_Temp(i)
915		enddo
916	<
916	>
917		endif
918		#endif
919	<
919	>
920		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
921	<
921	>
922		if (FF_uses_RF .and. SIM_uses_RF) then
923	<
923	>
924		#ifdef IS_MPI
925		call scatter(rf_Row,rf,plan_atom_row_3d)
926		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 928 | contains
928		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
929		end do
930		#endif
931	<
931	>
932		do i = 1, nLocal
933	<
933	>
934		rfpot = 0.0_DP
935		#ifdef IS_MPI
936		me_i = atid_row(i)
937		#else
938		me_i = atid(i)
939		#endif
940	+	iHash = InteractionHash(me_i,me_j)
941
942	<	if (PropertyMap(me_i)%is_Dipole) then
943	<
942	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
943	>
944		mu_i = getDipoleMoment(me_i)
945	<
945	>
946		!! The reaction field needs to include a self contribution
947		!! to the field:
948		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 953 | contains
953		pot_local = pot_local + rfpot
954		#else
955		pot = pot + rfpot
956	<
956	>
957		#endif
958	<	endif
958	>	endif
959		enddo
960		endif
961		endif
962	<
963	<
962	>
963	>
964		#ifdef IS_MPI
965	<
965	>
966		if (do_pot) then
967		pot = pot + pot_local
968		!! we assume the c code will do the allreduce to get the total potential
969		!! we could do it right here if we needed to...
970		endif
971	<
971	>
972		if (do_stress) then
973		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
974		mpi_comm_world,mpi_err)
975		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
976		mpi_comm_world,mpi_err)
977		endif
978	<
978	>
979		#else
980	<
980	>
981		if (do_stress) then
982		tau = tau_Temp
983		virial = virial_Temp
984		endif
985	<
985	>
986		#endif
987	<
987	>
988		end subroutine do_force_loop
989	<
989	>
990		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
991		eFrame, A, f, t, pot, vpair, fpair)
992
#	Line 908 | Line 1003 | contains
1003		real ( kind = dp ), intent(inout) :: rijsq
1004		real ( kind = dp )                :: r
1005		real ( kind = dp ), intent(inout) :: d(3)
1006	+	real ( kind = dp ) :: ebalance
1007		integer :: me_i, me_j
1008
1009	+	integer :: iHash
1010	+
1011		r = sqrt(rijsq)
1012		vpair = 0.0d0
1013		fpair(1:3) = 0.0d0
#	Line 922 | Line 1020 | contains
1020		me_j = atid(j)
1021		#endif
1022
1023	<	!    write(*,*) i, j, me_i, me_j
1024	<
1025	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1026	<
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	<
1023	>	iHash = InteractionHash(me_i, me_j)
1024	>
1025	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1026	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1027		endif
1028	<
1029	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1030	<
1031	<	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
1028	>
1029	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1030	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031	>	pot, eFrame, f, t, do_pot, corrMethod)
1032
1033	+	if (FF_uses_RF .and. SIM_uses_RF) then
1034
1035	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1036	<
1037	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
1035	>	! CHECK ME (RF needs to know about all electrostatic types)
1036	>	call accumulate_rf(i, j, r, eFrame, sw)
1037	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1038		endif
1039	<
1039	>
1040		endif
1041
1042	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1043	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1044	+	pot, A, f, t, do_pot)
1045	+	endif
1046
1047	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1048	<
1049	<	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	<
1047	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1048	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1049	>	pot, A, f, t, do_pot)
1050		endif
1051	+
1052	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1053	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1054	+	pot, A, f, t, do_pot)
1055	+	endif
1056
1057	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1058	<
1059	<	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	<
1057	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1058	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1059	>	!           pot, A, f, t, do_pot)
1060		endif
1061
1062	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1063	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1064	+	do_pot)
1065	+	endif
1066
1067	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1067	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1068	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1069	>	pot, A, f, t, do_pot)
1070	>	endif
1071
1072	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1073	<	if ( PropertyMap(me_i)%is_Shape .and. &
1074	<	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	<
1072	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1073	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1074	>	pot, A, f, t, do_pot)
1075		endif
1076
1077		end subroutine do_pair
#	Line 999 | Line 1079 | contains
1079		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1080		do_pot, do_stress, eFrame, A, f, t, pot)
1081
1082	<	real( kind = dp ) :: pot, sw
1083	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1084	<	real (kind=dp), dimension(9,nLocal) :: A
1085	<	real (kind=dp), dimension(3,nLocal) :: f
1086	<	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	<
1082	>	real( kind = dp ) :: pot, sw
1083	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1084	>	real (kind=dp), dimension(9,nLocal) :: A
1085	>	real (kind=dp), dimension(3,nLocal) :: f
1086	>	real (kind=dp), dimension(3,nLocal) :: t
1087
1088	<	r = sqrt(rijsq)
1089	<	if (SIM_uses_molecular_cutoffs) then
1090	<	rc = sqrt(rcijsq)
1091	<	else
1092	<	rc = r
1024	<	endif
1025	<
1088	>	logical, intent(inout) :: do_pot, do_stress
1089	>	integer, intent(in) :: i, j
1090	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1091	>	real ( kind = dp )                :: r, rc
1092	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1093
1094	+	integer :: me_i, me_j, iHash
1095	+
1096		#ifdef IS_MPI
1097	<	me_i = atid_row(i)
1098	<	me_j = atid_col(j)
1097	>	me_i = atid_row(i)
1098	>	me_j = atid_col(j)
1099		#else
1100	<	me_i = atid(i)
1101	<	me_j = atid(j)
1100	>	me_i = atid(i)
1101	>	me_j = atid(j)
1102		#endif
1103	<
1104	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1105	<
1106	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1107	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1108	<
1109	<	endif
1110	<
1111	<	end subroutine do_prepair
1112	<
1113	<
1114	<	subroutine do_preforce(nlocal,pot)
1115	<	integer :: nlocal
1116	<	real( kind = dp ) :: pot
1117	<
1118	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1119	<	call calc_EAM_preforce_Frho(nlocal,pot)
1120	<	endif
1121	<
1122	<
1123	<	end subroutine do_preforce
1124	<
1125	<
1126	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1127	<
1128	<	real (kind = dp), dimension(3) :: q_i
1129	<	real (kind = dp), dimension(3) :: q_j
1130	<	real ( kind = dp ), intent(out) :: r_sq
1131	<	real( kind = dp ) :: d(3), scaled(3)
1132	<	integer i
1133	<
1134	<	d(1:3) = q_j(1:3) - q_i(1:3)
1135	<
1136	<	! Wrap back into periodic box if necessary
1137	<	if ( SIM_uses_PBC ) then
1138	<
1139	<	if( .not.boxIsOrthorhombic ) then
1140	<	! calc the scaled coordinates.
1141	<
1142	<	scaled = matmul(HmatInv, d)
1143	<
1144	<	! wrap the scaled coordinates
1145	<
1146	<	scaled = scaled  - anint(scaled)
1147	<
1148	<
1149	<	! calc the wrapped real coordinates from the wrapped scaled
1150	<	! coordinates
1151	<
1152	<	d = matmul(Hmat,scaled)
1153	<
1154	<	else
1155	<	! calc the scaled coordinates.
1156	<
1157	<	do i = 1, 3
1158	<	scaled(i) = d(i) * HmatInv(i,i)
1159	<
1160	<	! wrap the scaled coordinates
1161	<
1162	<	scaled(i) = scaled(i) - anint(scaled(i))
1163	<
1164	<	! calc the wrapped real coordinates from the wrapped scaled
1165	<	! coordinates
1166	<
1167	<	d(i) = scaled(i)*Hmat(i,i)
1168	<	enddo
1169	<	endif
1170	<
1171	<	endif
1172	<
1173	<	r_sq = dot_product(d,d)
1174	<
1175	<	end subroutine get_interatomic_vector
1176	<
1177	<	subroutine zero_work_arrays()
1109	<
1103	>
1104	>	iHash = InteractionHash(me_i, me_j)
1105	>
1106	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1107	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1108	>	endif
1109	>
1110	>	end subroutine do_prepair
1111	>
1112	>
1113	>	subroutine do_preforce(nlocal,pot)
1114	>	integer :: nlocal
1115	>	real( kind = dp ) :: pot
1116	>
1117	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1118	>	call calc_EAM_preforce_Frho(nlocal,pot)
1119	>	endif
1120	>
1121	>
1122	>	end subroutine do_preforce
1123	>
1124	>
1125	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1126	>
1127	>	real (kind = dp), dimension(3) :: q_i
1128	>	real (kind = dp), dimension(3) :: q_j
1129	>	real ( kind = dp ), intent(out) :: r_sq
1130	>	real( kind = dp ) :: d(3), scaled(3)
1131	>	integer i
1132	>
1133	>	d(1:3) = q_j(1:3) - q_i(1:3)
1134	>
1135	>	! Wrap back into periodic box if necessary
1136	>	if ( SIM_uses_PBC ) then
1137	>
1138	>	if( .not.boxIsOrthorhombic ) then
1139	>	! calc the scaled coordinates.
1140	>
1141	>	scaled = matmul(HmatInv, d)
1142	>
1143	>	! wrap the scaled coordinates
1144	>
1145	>	scaled = scaled  - anint(scaled)
1146	>
1147	>
1148	>	! calc the wrapped real coordinates from the wrapped scaled
1149	>	! coordinates
1150	>
1151	>	d = matmul(Hmat,scaled)
1152	>
1153	>	else
1154	>	! calc the scaled coordinates.
1155	>
1156	>	do i = 1, 3
1157	>	scaled(i) = d(i) * HmatInv(i,i)
1158	>
1159	>	! wrap the scaled coordinates
1160	>
1161	>	scaled(i) = scaled(i) - anint(scaled(i))
1162	>
1163	>	! calc the wrapped real coordinates from the wrapped scaled
1164	>	! coordinates
1165	>
1166	>	d(i) = scaled(i)*Hmat(i,i)
1167	>	enddo
1168	>	endif
1169	>
1170	>	endif
1171	>
1172	>	r_sq = dot_product(d,d)
1173	>
1174	>	end subroutine get_interatomic_vector
1175	>
1176	>	subroutine zero_work_arrays()
1177	>
1178		#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1179
1180	<	q_group_Row = 0.0_dp
1181	<	q_group_Col = 0.0_dp
1182	<
1183	<	eFrame_Row = 0.0_dp
1184	<	eFrame_Col = 0.0_dp
1185	<
1186	<	A_Row = 0.0_dp
1187	<	A_Col = 0.0_dp
1188	<
1189	<	f_Row = 0.0_dp
1190	<	f_Col = 0.0_dp
1191	<	f_Temp = 0.0_dp
1192	<
1193	<	t_Row = 0.0_dp
1194	<	t_Col = 0.0_dp
1195	<	t_Temp = 0.0_dp
1196	<
1197	<	pot_Row = 0.0_dp
1198	<	pot_Col = 0.0_dp
1199	<	pot_Temp = 0.0_dp
1200	<
1201	<	rf_Row = 0.0_dp
1202	<	rf_Col = 0.0_dp
1203	<	rf_Temp = 0.0_dp
1204	<
1180	>	q_Row = 0.0_dp
1181	>	q_Col = 0.0_dp
1182	>
1183	>	q_group_Row = 0.0_dp
1184	>	q_group_Col = 0.0_dp
1185	>
1186	>	eFrame_Row = 0.0_dp
1187	>	eFrame_Col = 0.0_dp
1188	>
1189	>	A_Row = 0.0_dp
1190	>	A_Col = 0.0_dp
1191	>
1192	>	f_Row = 0.0_dp
1193	>	f_Col = 0.0_dp
1194	>	f_Temp = 0.0_dp
1195	>
1196	>	t_Row = 0.0_dp
1197	>	t_Col = 0.0_dp
1198	>	t_Temp = 0.0_dp
1199	>
1200	>	pot_Row = 0.0_dp
1201	>	pot_Col = 0.0_dp
1202	>	pot_Temp = 0.0_dp
1203	>
1204	>	rf_Row = 0.0_dp
1205	>	rf_Col = 0.0_dp
1206	>	rf_Temp = 0.0_dp
1207	>
1208		#endif
1209	<
1210	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1211	<	call clean_EAM()
1212	<	endif
1213	<
1214	<	rf = 0.0_dp
1215	<	tau_Temp = 0.0_dp
1216	<	virial_Temp = 0.0_dp
1217	<	end subroutine zero_work_arrays
1218	<
1219	<	function skipThisPair(atom1, atom2) result(skip_it)
1220	<	integer, intent(in) :: atom1
1221	<	integer, intent(in), optional :: atom2
1222	<	logical :: skip_it
1223	<	integer :: unique_id_1, unique_id_2
1224	<	integer :: me_i,me_j
1225	<	integer :: i
1226	<
1227	<	skip_it = .false.
1228	<
1229	<	!! there are a number of reasons to skip a pair or a particle
1230	<	!! mostly we do this to exclude atoms who are involved in short
1231	<	!! range interactions (bonds, bends, torsions), but we also need
1232	<	!! to exclude some overcounted interactions that result from
1233	<	!! the parallel decomposition
1234	<
1209	>
1210	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1211	>	call clean_EAM()
1212	>	endif
1213	>
1214	>	rf = 0.0_dp
1215	>	tau_Temp = 0.0_dp
1216	>	virial_Temp = 0.0_dp
1217	>	end subroutine zero_work_arrays
1218	>
1219	>	function skipThisPair(atom1, atom2) result(skip_it)
1220	>	integer, intent(in) :: atom1
1221	>	integer, intent(in), optional :: atom2
1222	>	logical :: skip_it
1223	>	integer :: unique_id_1, unique_id_2
1224	>	integer :: me_i,me_j
1225	>	integer :: i
1226	>
1227	>	skip_it = .false.
1228	>
1229	>	!! there are a number of reasons to skip a pair or a particle
1230	>	!! mostly we do this to exclude atoms who are involved in short
1231	>	!! range interactions (bonds, bends, torsions), but we also need
1232	>	!! to exclude some overcounted interactions that result from
1233	>	!! the parallel decomposition
1234	>
1235		#ifdef IS_MPI
1236	<	!! in MPI, we have to look up the unique IDs for each atom
1237	<	unique_id_1 = AtomRowToGlobal(atom1)
1236	>	!! in MPI, we have to look up the unique IDs for each atom
1237	>	unique_id_1 = AtomRowToGlobal(atom1)
1238		#else
1239	<	!! in the normal loop, the atom numbers are unique
1240	<	unique_id_1 = atom1
1239	>	!! in the normal loop, the atom numbers are unique
1240	>	unique_id_1 = atom1
1241		#endif
1242	<
1243	<	!! We were called with only one atom, so just check the global exclude
1244	<	!! list for this atom
1245	<	if (.not. present(atom2)) then
1246	<	do i = 1, nExcludes_global
1247	<	if (excludesGlobal(i) == unique_id_1) then
1248	<	skip_it = .true.
1249	<	return
1250	<	end if
1251	<	end do
1252	<	return
1253	<	end if
1254	<
1242	>
1243	>	!! We were called with only one atom, so just check the global exclude
1244	>	!! list for this atom
1245	>	if (.not. present(atom2)) then
1246	>	do i = 1, nExcludes_global
1247	>	if (excludesGlobal(i) == unique_id_1) then
1248	>	skip_it = .true.
1249	>	return
1250	>	end if
1251	>	end do
1252	>	return
1253	>	end if
1254	>
1255		#ifdef IS_MPI
1256	<	unique_id_2 = AtomColToGlobal(atom2)
1256	>	unique_id_2 = AtomColToGlobal(atom2)
1257		#else
1258	<	unique_id_2 = atom2
1258	>	unique_id_2 = atom2
1259		#endif
1260	<
1260	>
1261		#ifdef IS_MPI
1262	<	!! this situation should only arise in MPI simulations
1263	<	if (unique_id_1 == unique_id_2) then
1264	<	skip_it = .true.
1265	<	return
1266	<	end if
1267	<
1268	<	!! this prevents us from doing the pair on multiple processors
1269	<	if (unique_id_1 < unique_id_2) then
1270	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1271	<	skip_it = .true.
1272	<	return
1273	<	endif
1274	<	else
1275	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1276	<	skip_it = .true.
1277	<	return
1278	<	endif
1279	<	endif
1262	>	!! this situation should only arise in MPI simulations
1263	>	if (unique_id_1 == unique_id_2) then
1264	>	skip_it = .true.
1265	>	return
1266	>	end if
1267	>
1268	>	!! this prevents us from doing the pair on multiple processors
1269	>	if (unique_id_1 < unique_id_2) then
1270	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1271	>	skip_it = .true.
1272	>	return
1273	>	endif
1274	>	else
1275	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1276	>	skip_it = .true.
1277	>	return
1278	>	endif
1279	>	endif
1280		#endif
1281	<
1282	<	!! the rest of these situations can happen in all simulations:
1283	<	do i = 1, nExcludes_global
1284	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1285	<	(excludesGlobal(i) == unique_id_2)) then
1286	<	skip_it = .true.
1287	<	return
1288	<	endif
1289	<	enddo
1290	<
1291	<	do i = 1, nSkipsForAtom(atom1)
1292	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1293	<	skip_it = .true.
1294	<	return
1295	<	endif
1296	<	end do
1297	<
1298	<	return
1299	<	end function skipThisPair
1300	<
1301	<	function FF_UsesDirectionalAtoms() result(doesit)
1302	<	logical :: doesit
1303	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1304	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1305	<	FF_uses_GayBerne .or. FF_uses_Shapes
1306	<	end function FF_UsesDirectionalAtoms
1307	<
1308	<	function FF_RequiresPrepairCalc() result(doesit)
1309	<	logical :: doesit
1310	<	doesit = FF_uses_EAM
1311	<	end function FF_RequiresPrepairCalc
1312	<
1313	<	function FF_RequiresPostpairCalc() result(doesit)
1314	<	logical :: doesit
1315	<	doesit = FF_uses_RF
1248	<	end function FF_RequiresPostpairCalc
1249	<
1281	>
1282	>	!! the rest of these situations can happen in all simulations:
1283	>	do i = 1, nExcludes_global
1284	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1285	>	(excludesGlobal(i) == unique_id_2)) then
1286	>	skip_it = .true.
1287	>	return
1288	>	endif
1289	>	enddo
1290	>
1291	>	do i = 1, nSkipsForAtom(atom1)
1292	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1293	>	skip_it = .true.
1294	>	return
1295	>	endif
1296	>	end do
1297	>
1298	>	return
1299	>	end function skipThisPair
1300	>
1301	>	function FF_UsesDirectionalAtoms() result(doesit)
1302	>	logical :: doesit
1303	>	doesit = FF_uses_DirectionalAtoms
1304	>	end function FF_UsesDirectionalAtoms
1305	>
1306	>	function FF_RequiresPrepairCalc() result(doesit)
1307	>	logical :: doesit
1308	>	doesit = FF_uses_EAM
1309	>	end function FF_RequiresPrepairCalc
1310	>
1311	>	function FF_RequiresPostpairCalc() result(doesit)
1312	>	logical :: doesit
1313	>	doesit = FF_uses_RF
1314	>	end function FF_RequiresPostpairCalc
1315	>
1316		#ifdef PROFILE
1317	<	function getforcetime() result(totalforcetime)
1318	<	real(kind=dp) :: totalforcetime
1319	<	totalforcetime = forcetime
1320	<	end function getforcetime
1317	>	function getforcetime() result(totalforcetime)
1318	>	real(kind=dp) :: totalforcetime
1319	>	totalforcetime = forcetime
1320	>	end function getforcetime
1321		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1322
1323	<	subroutine add_stress_tensor(dpair, fpair)
1324	<
1325	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1326	<
1327	<	! because the d vector is the rj - ri vector, and
1328	<	! because fx, fy, fz are the force on atom i, we need a
1329	<	! negative sign here:
1330	<
1331	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1332	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1333	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1334	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1335	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1336	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1337	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1338	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1339	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1340	<
1341	<	virial_Temp = virial_Temp + &
1342	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1343	<
1344	<	end subroutine add_stress_tensor
1345	<
1323	>	!! This cleans componets of force arrays belonging only to fortran
1324	>
1325	>	subroutine add_stress_tensor(dpair, fpair)
1326	>
1327	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1328	>
1329	>	! because the d vector is the rj - ri vector, and
1330	>	! because fx, fy, fz are the force on atom i, we need a
1331	>	! negative sign here:
1332	>
1333	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1334	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1335	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1336	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1337	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1338	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1339	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1340	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1341	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1342	>
1343	>	virial_Temp = virial_Temp + &
1344	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1345	>
1346	>	end subroutine add_stress_tensor
1347	>
1348		end module doForces

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