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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2285 by gezelter, Wed Sep 7 20:46:46 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
48	>	!! @version $Id: doForces.F90,v 1.38 2005-09-07 20:46:39 gezelter Exp $, $Date: 2005-09-07 20:46:39 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $
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	>	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.
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	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>
140		contains
141
142	<	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)
142	>	subroutine createInteractionHash(status)
143		integer :: nAtypes
144	<	integer :: status
144	>	integer, intent(out) :: status
145		integer :: i
146	<	logical :: thisProperty
147	<	real (kind=DP) :: thisDPproperty
146	>	integer :: j
147	>	integer :: iHash
148	>	!! Test Types
149	>	logical :: i_is_LJ
150	>	logical :: i_is_Elect
151	>	logical :: i_is_Sticky
152	>	logical :: i_is_StickyP
153	>	logical :: i_is_GB
154	>	logical :: i_is_EAM
155	>	logical :: i_is_Shape
156	>	logical :: j_is_LJ
157	>	logical :: j_is_Elect
158	>	logical :: j_is_Sticky
159	>	logical :: j_is_StickyP
160	>	logical :: j_is_GB
161	>	logical :: j_is_EAM
162	>	logical :: j_is_Shape
163	>	real(kind=dp) :: myRcut
164
165	<	status = 0
165	>	status = 0
166
167	+	if (.not. associated(atypes)) then
168	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
169	+	status = -1
170	+	return
171	+	endif
172	+
173		nAtypes = getSize(atypes)
174	<
174	>
175		if (nAtypes == 0) then
176		status = -1
177		return
178		end if
179	<
180	<	if (.not. allocated(PropertyMap)) then
181	<	allocate(PropertyMap(nAtypes))
179	>
180	>	if (.not. allocated(InteractionHash)) then
181	>	allocate(InteractionHash(nAtypes,nAtypes))
182		endif
183
184	+	if (.not. allocated(atypeMaxCutoff)) then
185	+	allocate(atypeMaxCutoff(nAtypes))
186	+	endif
187	+
188		do i = 1, nAtypes
189	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
190	<	PropertyMap(i)%is_Directional = thisProperty
189	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
190	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
191	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
192	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
193	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
194	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
195	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
196
197	<	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
197	>	do j = i, nAtypes
198
199	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
200	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
199	>	iHash = 0
200	>	myRcut = 0.0_dp
201
202	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
203	<	PropertyMap(i)%is_Quadrupole = thisProperty
202	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
203	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
204	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
205	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
206	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
207	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
208	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
209
210	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
211	<	PropertyMap(i)%is_Sticky = thisProperty
210	>	if (i_is_LJ .and. j_is_LJ) then
211	>	iHash = ior(iHash, LJ_PAIR)
212	>	endif
213	>
214	>	if (i_is_Elect .and. j_is_Elect) then
215	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
216	>	endif
217	>
218	>	if (i_is_Sticky .and. j_is_Sticky) then
219	>	iHash = ior(iHash, STICKY_PAIR)
220	>	endif
221
222	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
223	<	PropertyMap(i)%is_GayBerne = thisProperty
222	>	if (i_is_StickyP .and. j_is_StickyP) then
223	>	iHash = ior(iHash, STICKYPOWER_PAIR)
224	>	endif
225
226	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
227	<	PropertyMap(i)%is_EAM = thisProperty
226	>	if (i_is_EAM .and. j_is_EAM) then
227	>	iHash = ior(iHash, EAM_PAIR)
228	>	endif
229
230	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
231	<	PropertyMap(i)%is_Shape = thisProperty
230	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
231	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
232	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
233
234	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
235	<	PropertyMap(i)%is_FLARB = thisProperty
234	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
235	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
236	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
237	>
238	>
239	>	InteractionHash(i,j) = iHash
240	>	InteractionHash(j,i) = iHash
241	>
242	>	end do
243	>
244		end do
245
246	<	havePropertyMap = .true.
246	>	haveInteractionHash = .true.
247	>	end subroutine createInteractionHash
248
249	<	end subroutine createPropertyMap
249	>	subroutine createGtypeCutoffMap(stat)
250	>
251	>	integer, intent(out), optional :: stat
252	>	logical :: i_is_LJ
253	>	logical :: i_is_Elect
254	>	logical :: i_is_Sticky
255	>	logical :: i_is_StickyP
256	>	logical :: i_is_GB
257	>	logical :: i_is_EAM
258	>	logical :: i_is_Shape
259	>
260	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263	>	real(kind=dp) :: biggestAtypeCutoff
264	>
265	>	stat = 0
266	>	if (.not. haveInteractionHash) then
267	>	call createInteractionHash(myStatus)
268	>	if (myStatus .ne. 0) then
269	>	write(default_error, *) 'createInteractionHash failed in doForces!'
270	>	stat = -1
271	>	return
272	>	endif
273	>	endif
274	>
275	>	nAtypes = getSize(atypes)
276	>
277	>	do i = 1, nAtypes
278	>	if (SimHasAtype(i)) then
279	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
280	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
281	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
282	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
283	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
284	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
285	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
286	>
287	>	atypeMaxCutoff(i) = 0.0_dp
288	>	if (i_is_LJ) then
289	>	thisRcut = getSigma(i) * 2.5_dp
290	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
291	>	endif
292	>	if (i_is_Elect) then
293	>	thisRcut = defaultRcut
294	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	>	endif
296	>	if (i_is_Sticky) then
297	>	thisRcut = getStickyCut(i)
298	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	>	endif
300	>	if (i_is_StickyP) then
301	>	thisRcut = getStickyPowerCut(i)
302	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	>	endif
304	>	if (i_is_GB) then
305	>	thisRcut = getGayBerneCut(i)
306	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	>	endif
308	>	if (i_is_EAM) then
309	>	thisRcut = getEAMCut(i)
310	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	>	endif
312	>	if (i_is_Shape) then
313	>	thisRcut = getShapeCut(i)
314	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	>	endif
316	>
317	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
318	>	biggestAtypeCutoff = atypeMaxCutoff(i)
319	>	endif
320	>	endif
321	>	enddo
322	>
323	>	nGroupTypes = 0
324	>
325	>	istart = 1
326	>	#ifdef IS_MPI
327	>	iend = nGroupsInRow
328	>	#else
329	>	iend = nGroups
330	>	#endif
331	>
332	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
333	>	if(.not.allocated(groupToGtype)) then
334	>	allocate(groupToGtype(iend))
335	>	allocate(groupMaxCutoff(iend))
336	>	allocate(gtypeMaxCutoff(iend))
337	>	endif
338	>	!! first we do a single loop over the cutoff groups to find the
339	>	!! largest cutoff for any atypes present in this group.  We also
340	>	!! create gtypes at this point.
341	>
342	>	tol = 1.0d-6
343	>
344	>	do i = istart, iend
345	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
346	>	groupMaxCutoff(i) = 0.0_dp
347	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
348	>	atom1 = groupListRow(ia)
349	>	#ifdef IS_MPI
350	>	me_i = atid_row(atom1)
351	>	#else
352	>	me_i = atid(atom1)
353	>	#endif
354	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
355	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
356	>	endif
357	>	enddo
358	>	if (nGroupTypes.eq.0) then
359	>	nGroupTypes = nGroupTypes + 1
360	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
361	>	groupToGtype(i) = nGroupTypes
362	>	else
363	>	do g = 1, nGroupTypes
364	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then
365	>	nGroupTypes = nGroupTypes + 1
366	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
367	>	groupToGtype(i) = nGroupTypes
368	>	else
369	>	groupToGtype(i) = g
370	>	endif
371	>	enddo
372	>	endif
373	>	enddo
374	>
375	>	!! allocate the gtypeCutoffMap here.
376	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
377	>	!! then we do a double loop over all the group TYPES to find the cutoff
378	>	!! map between groups of two types
379	>
380	>	do i = 1, nGroupTypes
381	>	do j = 1, nGroupTypes
382	>
383	>	write(*,*) 'cutoffPolicy = ', cutoffPolicy
384	>	select case(cutoffPolicy)
385	>	case(TRADITIONAL_CUTOFF_POLICY)
386	>	thisRcut = maxval(gtypeMaxCutoff)
387	>	case(MIX_CUTOFF_POLICY)
388	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
389	>	case(MAX_CUTOFF_POLICY)
390	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
391	>	case default
392	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
393	>	return
394	>	end select
395	>	gtypeCutoffMap(i,j)%rcut = thisRcut
396	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
397	>	skin = defaultRlist - defaultRcut
398	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
399	>
400	>	enddo
401	>	enddo
402	>
403	>	haveGtypeCutoffMap = .true.
404	>
405	>	end subroutine createGtypeCutoffMap
406	>
407	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
408	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
409	>	integer, intent(in) :: cutPolicy
410	>
411	>	defaultRcut = defRcut
412	>	defaultRsw = defRsw
413	>	defaultRlist = defRlist
414	>	cutoffPolicy = cutPolicy
415	>	end subroutine setDefaultCutoffs
416	>
417	>	subroutine setCutoffPolicy(cutPolicy)
418
419	+	integer, intent(in) :: cutPolicy
420	+	cutoffPolicy = cutPolicy
421	+	call createGtypeCutoffMap()
422	+
423	+	end subroutine setCutoffPolicy
424	+
425	+
426		subroutine setSimVariables()
427		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()
428		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
429		SIM_uses_RF = SimUsesRF()
430		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
431		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 442 | contains
442		integer :: myStatus
443
444		error = 0
244	–
245	–	if (.not. havePropertyMap) then
445
446	<	myStatus = 0
446	>	if (.not. haveInteractionHash) then
447	>	myStatus = 0
448	>	call createInteractionHash(myStatus)
449	>	if (myStatus .ne. 0) then
450	>	write(default_error, *) 'createInteractionHash failed in doForces!'
451	>	error = -1
452	>	return
453	>	endif
454	>	endif
455
456	<	call createPropertyMap(myStatus)
457	<
456	>	if (.not. haveGtypeCutoffMap) then
457	>	myStatus = 0
458	>	call createGtypeCutoffMap(myStatus)
459		if (myStatus .ne. 0) then
460	<	write(default_error, *) 'createPropertyMap failed in doForces!'
460	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
461		error = -1
462		return
463		endif
#	Line 259 | Line 467 | contains
467		call setSimVariables()
468		endif
469
470	<	if (.not. haveRlist) then
471	<	write(default_error, *) 'rList has not been set in doForces!'
472	<	error = -1
473	<	return
474	<	endif
470	>	!  if (.not. haveRlist) then
471	>	!     write(default_error, *) 'rList has not been set in doForces!'
472	>	!     error = -1
473	>	!     return
474	>	!  endif
475
476		if (.not. haveNeighborList) then
477		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 494 | contains
494		#endif
495		return
496		end subroutine doReadyCheck
289	–
497
291	–	subroutine init_FF(use_RF_c, thisStat)
498
499	<	logical, intent(in) :: use_RF_c
499	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
500
501	+	logical, intent(in) :: use_RF
502	+	logical, intent(in) :: use_UW
503	+	logical, intent(in) :: use_DW
504		integer, intent(out) :: thisStat
505		integer :: my_status, nMatches
506	+	integer :: corrMethod
507		integer, pointer :: MatchList(:) => null()
508		real(kind=dp) :: rcut, rrf, rt, dielect
509
#	Line 301 | Line 511 | contains
511		thisStat = 0
512
513		!! Fortran's version of a cast:
514	<	FF_uses_RF = use_RF_c
514	>	FF_uses_RF = use_RF
515	>
516	>	!! set the electrostatic correction method
517	>	if (use_UW) then
518	>	corrMethod = 1
519	>	elseif (use_DW) then
520	>	corrMethod = 2
521	>	else
522	>	corrMethod = 0
523	>	endif
524
525		!! init_FF is called *after* all of the atom types have been
526		!! defined in atype_module using the new_atype subroutine.
527		!!
528		!! this will scan through the known atypes and figure out what
529		!! interactions are used by the force field.
530	<
530	>
531		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
532		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
533		FF_uses_GayBerne = .false.
534		FF_uses_EAM = .false.
535	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
535	>
536		call getMatchingElementList(atypes, "is_Directional", .true., &
537		nMatches, MatchList)
538		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
539
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	–
540		call getMatchingElementList(atypes, "is_Dipole", .true., &
541		nMatches, MatchList)
542	<	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
542	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
543
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	–
544		call getMatchingElementList(atypes, "is_GayBerne", .true., &
545		nMatches, MatchList)
546	<	if (nMatches .gt. 0) then
547	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
546	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
547	>
548		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
549		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
550
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
551
388	–	!! Assume sanity (for the sake of argument)
552		haveSaneForceField = .true.
553	<
553	>
554		!! check to make sure the FF_uses_RF setting makes sense
555	<
556	<	if (FF_uses_dipoles) then
555	>
556	>	if (FF_uses_Dipoles) then
557		if (FF_uses_RF) then
558		dielect = getDielect()
559		call initialize_rf(dielect)
#	Line 402 | Line 565 | contains
565		haveSaneForceField = .false.
566		return
567		endif
568	<	endif
568	>	endif
569
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	–
570		if (FF_uses_EAM) then
571	<	call init_EAM_FF(my_status)
571	>	call init_EAM_FF(my_status)
572		if (my_status /= 0) then
573		write(default_error, *) "init_EAM_FF returned a bad status"
574		thisStat = -1
#	Line 433 | Line 586 | contains
586		endif
587		endif
588
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
589		if (.not. haveNeighborList) then
590		!! Create neighbor lists
591		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 595 | contains
595		return
596		endif
597		haveNeighborList = .true.
598	<	endif
599	<
598	>	endif
599	>
600		end subroutine init_FF
451	–
601
602	+
603		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
604		!------------------------------------------------------------->
605		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 649 | contains
649		integer :: localError
650		integer :: propPack_i, propPack_j
651		integer :: loopStart, loopEnd, loop
652	<
652	>	integer :: iHash
653		real(kind=dp) :: listSkin = 1.0
654	<
654	>
655		!! initialize local variables
656	<
656	>
657		#ifdef IS_MPI
658		pot_local = 0.0_dp
659		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 663 | contains
663		#else
664		natoms = nlocal
665		#endif
666	<
666	>
667		call doReadyCheck(localError)
668		if ( localError .ne. 0 ) then
669		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 671 | contains
671		return
672		end if
673		call zero_work_arrays()
674	<
674	>
675		do_pot = do_pot_c
676		do_stress = do_stress_c
677	<
677	>
678		! Gather all information needed by all force loops:
679	<
679	>
680		#ifdef IS_MPI
681	<
681	>
682		call gather(q, q_Row, plan_atom_row_3d)
683		call gather(q, q_Col, plan_atom_col_3d)
684
685		call gather(q_group, q_group_Row, plan_group_row_3d)
686		call gather(q_group, q_group_Col, plan_group_col_3d)
687	<
687	>
688		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
689		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
690		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
691	<
691	>
692		call gather(A, A_Row, plan_atom_row_rotation)
693		call gather(A, A_Col, plan_atom_col_rotation)
694		endif
695	<
695	>
696		#endif
697	<
697	>
698		!! Begin force loop timing:
699		#ifdef PROFILE
700		call cpu_time(forceTimeInitial)
701		nloops = nloops + 1
702		#endif
703	<
703	>
704		loopEnd = PAIR_LOOP
705		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
706		loopStart = PREPAIR_LOOP
#	Line 565 | Line 715 | contains
715		if (loop .eq. loopStart) then
716		#ifdef IS_MPI
717		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
718	<	update_nlist)
718	>	update_nlist)
719		#else
720		call checkNeighborList(nGroups, q_group, listSkin, &
721	<	update_nlist)
721	>	update_nlist)
722		#endif
723		endif
724	<
724	>
725		if (update_nlist) then
726		!! save current configuration and construct neighbor list
727		#ifdef IS_MPI
#	Line 582 | Line 732 | contains
732		neighborListSize = size(list)
733		nlist = 0
734		endif
735	<
735	>
736		istart = 1
737		#ifdef IS_MPI
738		iend = nGroupsInRow
#	Line 592 | Line 742 | contains
742		outer: do i = istart, iend
743
744		if (update_nlist) point(i) = nlist + 1
745	<
745	>
746		n_in_i = groupStartRow(i+1) - groupStartRow(i)
747	<
747	>
748		if (update_nlist) then
749		#ifdef IS_MPI
750		jstart = 1
#	Line 609 | Line 759 | contains
759		! make sure group i has neighbors
760		if (jstart .gt. jend) cycle outer
761		endif
762	<
762	>
763		do jnab = jstart, jend
764		if (update_nlist) then
765		j = jnab
#	Line 618 | Line 768 | contains
768		endif
769
770		#ifdef IS_MPI
771	+	me_j = atid_col(j)
772		call get_interatomic_vector(q_group_Row(:,i), &
773		q_group_Col(:,j), d_grp, rgrpsq)
774		#else
775	+	me_j = atid(j)
776		call get_interatomic_vector(q_group(:,i), &
777		q_group(:,j), d_grp, rgrpsq)
778		#endif
779
780	<	if (rgrpsq < rlistsq) then
780	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
781		if (update_nlist) then
782		nlist = nlist + 1
783	<
783	>
784		if (nlist > neighborListSize) then
785		#ifdef IS_MPI
786		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 794 | contains
794		end if
795		neighborListSize = size(list)
796		endif
797	<
797	>
798		list(nlist) = j
799		endif
800	<
800	>
801		if (loop .eq. PAIR_LOOP) then
802		vij = 0.0d0
803		fij(1:3) = 0.0d0
804		endif
805	<
805	>
806		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
807		in_switching_region)
808	<
808	>
809		n_in_j = groupStartCol(j+1) - groupStartCol(j)
810	<
810	>
811		do ia = groupStartRow(i), groupStartRow(i+1)-1
812	<
812	>
813		atom1 = groupListRow(ia)
814	<
814	>
815		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
816	<
816	>
817		atom2 = groupListCol(jb)
818	<
818	>
819		if (skipThisPair(atom1, atom2)) cycle inner
820
821		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 857 | contains
857		endif
858		enddo inner
859		enddo
860	<
860	>
861		if (loop .eq. PAIR_LOOP) then
862		if (in_switching_region) then
863		swderiv = vij*dswdr/rgrp
864		fij(1) = fij(1) + swderiv*d_grp(1)
865		fij(2) = fij(2) + swderiv*d_grp(2)
866		fij(3) = fij(3) + swderiv*d_grp(3)
867	<
867	>
868		do ia=groupStartRow(i), groupStartRow(i+1)-1
869		atom1=groupListRow(ia)
870		mf = mfactRow(atom1)
#	Line 726 | Line 878 | contains
878		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
879		#endif
880		enddo
881	<
881	>
882		do jb=groupStartCol(j), groupStartCol(j+1)-1
883		atom2=groupListCol(jb)
884		mf = mfactCol(atom2)
#	Line 741 | Line 893 | contains
893		#endif
894		enddo
895		endif
896	<
896	>
897		if (do_stress) call add_stress_tensor(d_grp, fij)
898		endif
899		end if
900		enddo
901		enddo outer
902	<
902	>
903		if (update_nlist) then
904		#ifdef IS_MPI
905		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 913 | contains
913		update_nlist = .false.
914		endif
915		endif
916	<
916	>
917		if (loop .eq. PREPAIR_LOOP) then
918		call do_preforce(nlocal, pot)
919		endif
920	<
920	>
921		enddo
922	<
922	>
923		!! Do timing
924		#ifdef PROFILE
925		call cpu_time(forceTimeFinal)
926		forceTime = forceTime + forceTimeFinal - forceTimeInitial
927		#endif
928	<
928	>
929		#ifdef IS_MPI
930		!!distribute forces
931	<
931	>
932		f_temp = 0.0_dp
933		call scatter(f_Row,f_temp,plan_atom_row_3d)
934		do i = 1,nlocal
935		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
936		end do
937	<
937	>
938		f_temp = 0.0_dp
939		call scatter(f_Col,f_temp,plan_atom_col_3d)
940		do i = 1,nlocal
941		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
942		end do
943	<
943	>
944		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
945		t_temp = 0.0_dp
946		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 949 | contains
949		end do
950		t_temp = 0.0_dp
951		call scatter(t_Col,t_temp,plan_atom_col_3d)
952	<
952	>
953		do i = 1,nlocal
954		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
955		end do
956		endif
957	<
957	>
958		if (do_pot) then
959		! scatter/gather pot_row into the members of my column
960		call scatter(pot_Row, pot_Temp, plan_atom_row)
961	<
961	>
962		! scatter/gather pot_local into all other procs
963		! add resultant to get total pot
964		do i = 1, nlocal
965		pot_local = pot_local + pot_Temp(i)
966		enddo
967	<
967	>
968		pot_Temp = 0.0_DP
969	<
969	>
970		call scatter(pot_Col, pot_Temp, plan_atom_col)
971		do i = 1, nlocal
972		pot_local = pot_local + pot_Temp(i)
973		enddo
974	<
974	>
975		endif
976		#endif
977	<
977	>
978		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
979	<
979	>
980		if (FF_uses_RF .and. SIM_uses_RF) then
981	<
981	>
982		#ifdef IS_MPI
983		call scatter(rf_Row,rf,plan_atom_row_3d)
984		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 986 | contains
986		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
987		end do
988		#endif
989	<
989	>
990		do i = 1, nLocal
991	<
991	>
992		rfpot = 0.0_DP
993		#ifdef IS_MPI
994		me_i = atid_row(i)
995		#else
996		me_i = atid(i)
997		#endif
998	+	iHash = InteractionHash(me_i,me_j)
999
1000	<	if (PropertyMap(me_i)%is_Dipole) then
1001	<
1000	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1001	>
1002		mu_i = getDipoleMoment(me_i)
1003	<
1003	>
1004		!! The reaction field needs to include a self contribution
1005		!! to the field:
1006		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1011 | contains
1011		pot_local = pot_local + rfpot
1012		#else
1013		pot = pot + rfpot
1014	<
1014	>
1015		#endif
1016	<	endif
1016	>	endif
1017		enddo
1018		endif
1019		endif
1020	<
1021	<
1020	>
1021	>
1022		#ifdef IS_MPI
1023	<
1023	>
1024		if (do_pot) then
1025		pot = pot + pot_local
1026		!! we assume the c code will do the allreduce to get the total potential
1027		!! we could do it right here if we needed to...
1028		endif
1029	<
1029	>
1030		if (do_stress) then
1031		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1032		mpi_comm_world,mpi_err)
1033		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1034		mpi_comm_world,mpi_err)
1035		endif
1036	<
1036	>
1037		#else
1038	<
1038	>
1039		if (do_stress) then
1040		tau = tau_Temp
1041		virial = virial_Temp
1042		endif
1043	<
1043	>
1044		#endif
1045	<
1045	>
1046		end subroutine do_force_loop
1047	<
1047	>
1048		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1049		eFrame, A, f, t, pot, vpair, fpair)
1050
#	Line 908 | Line 1061 | contains
1061		real ( kind = dp ), intent(inout) :: rijsq
1062		real ( kind = dp )                :: r
1063		real ( kind = dp ), intent(inout) :: d(3)
1064	+	real ( kind = dp ) :: ebalance
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)
1090
1091	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1091	>	if (FF_uses_RF .and. SIM_uses_RF) 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	<	r = sqrt(rijsq)
1147	<	if (SIM_uses_molecular_cutoffs) then
1148	<	rc = sqrt(rcijsq)
1149	<	else
1150	<	rc = r
1024	<	endif
1025	<
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		#ifdef IS_MPI
1155	<	me_i = atid_row(i)
1156	<	me_j = atid_col(j)
1155	>	me_i = atid_row(i)
1156	>	me_j = atid_col(j)
1157		#else
1158	<	me_i = atid(i)
1159	<	me_j = atid(j)
1158	>	me_i = atid(i)
1159	>	me_j = atid(j)
1160		#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
1161
1162	<	q_group_Row = 0.0_dp
1163	<	q_group_Col = 0.0_dp
1164	<
1165	<	eFrame_Row = 0.0_dp
1166	<	eFrame_Col = 0.0_dp
1167	<
1168	<	A_Row = 0.0_dp
1169	<	A_Col = 0.0_dp
1170	<
1171	<	f_Row = 0.0_dp
1172	<	f_Col = 0.0_dp
1173	<	f_Temp = 0.0_dp
1174	<
1175	<	t_Row = 0.0_dp
1176	<	t_Col = 0.0_dp
1177	<	t_Temp = 0.0_dp
1178	<
1179	<	pot_Row = 0.0_dp
1180	<	pot_Col = 0.0_dp
1181	<	pot_Temp = 0.0_dp
1182	<
1183	<	rf_Row = 0.0_dp
1184	<	rf_Col = 0.0_dp
1185	<	rf_Temp = 0.0_dp
1186	<
1187	<	#endif
1188	<
1189	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1190	<	call clean_EAM()
1191	<	endif
1192	<
1193	<	rf = 0.0_dp
1194	<	tau_Temp = 0.0_dp
1195	<	virial_Temp = 0.0_dp
1196	<	end subroutine zero_work_arrays
1197	<
1198	<	function skipThisPair(atom1, atom2) result(skip_it)
1199	<	integer, intent(in) :: atom1
1200	<	integer, intent(in), optional :: atom2
1201	<	logical :: skip_it
1202	<	integer :: unique_id_1, unique_id_2
1203	<	integer :: me_i,me_j
1204	<	integer :: i
1205	<
1206	<	skip_it = .false.
1207	<
1208	<	!! there are a number of reasons to skip a pair or a particle
1209	<	!! mostly we do this to exclude atoms who are involved in short
1210	<	!! range interactions (bonds, bends, torsions), but we also need
1211	<	!! to exclude some overcounted interactions that result from
1212	<	!! the parallel decomposition
1213	<
1214	<	#ifdef IS_MPI
1215	<	!! in MPI, we have to look up the unique IDs for each atom
1216	<	unique_id_1 = AtomRowToGlobal(atom1)
1217	<	#else
1218	<	!! in the normal loop, the atom numbers are unique
1219	<	unique_id_1 = atom1
1220	<	#endif
1221	<
1222	<	!! We were called with only one atom, so just check the global exclude
1223	<	!! list for this atom
1224	<	if (.not. present(atom2)) then
1225	<	do i = 1, nExcludes_global
1226	<	if (excludesGlobal(i) == unique_id_1) then
1227	<	skip_it = .true.
1228	<	return
1229	<	end if
1230	<	end do
1231	<	return
1232	<	end if
1233	<
1234	<	#ifdef IS_MPI
1235	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1162	>	iHash = InteractionHash(me_i, me_j)
1163	>
1164	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1165	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1166	>	endif
1167	>
1168	>	end subroutine do_prepair
1169	>
1170	>
1171	>	subroutine do_preforce(nlocal,pot)
1172	>	integer :: nlocal
1173	>	real( kind = dp ) :: pot
1174	>
1175	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1176	>	call calc_EAM_preforce_Frho(nlocal,pot)
1177	>	endif
1178	>
1179	>
1180	>	end subroutine do_preforce
1181	>
1182	>
1183	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1184	>
1185	>	real (kind = dp), dimension(3) :: q_i
1186	>	real (kind = dp), dimension(3) :: q_j
1187	>	real ( kind = dp ), intent(out) :: r_sq
1188	>	real( kind = dp ) :: d(3), scaled(3)
1189	>	integer i
1190	>
1191	>	d(1:3) = q_j(1:3) - q_i(1:3)
1192	>
1193	>	! Wrap back into periodic box if necessary
1194	>	if ( SIM_uses_PBC ) then
1195	>
1196	>	if( .not.boxIsOrthorhombic ) then
1197	>	! calc the scaled coordinates.
1198	>
1199	>	scaled = matmul(HmatInv, d)
1200	>
1201	>	! wrap the scaled coordinates
1202	>
1203	>	scaled = scaled  - anint(scaled)
1204	>
1205	>
1206	>	! calc the wrapped real coordinates from the wrapped scaled
1207	>	! coordinates
1208	>
1209	>	d = matmul(Hmat,scaled)
1210	>
1211	>	else
1212	>	! calc the scaled coordinates.
1213	>
1214	>	do i = 1, 3
1215	>	scaled(i) = d(i) * HmatInv(i,i)
1216	>
1217	>	! wrap the scaled coordinates
1218	>
1219	>	scaled(i) = scaled(i) - anint(scaled(i))
1220	>
1221	>	! calc the wrapped real coordinates from the wrapped scaled
1222	>	! coordinates
1223	>
1224	>	d(i) = scaled(i)*Hmat(i,i)
1225	>	enddo
1226	>	endif
1227	>
1228	>	endif
1229	>
1230	>	r_sq = dot_product(d,d)
1231	>
1232	>	end subroutine get_interatomic_vector
1233	>
1234	>	subroutine zero_work_arrays()
1235	>
1236		#ifdef IS_MPI
1237	<	!! this situation should only arise in MPI simulations
1238	<	if (unique_id_1 == unique_id_2) then
1239	<	skip_it = .true.
1240	<	return
1241	<	end if
1242	<
1243	<	!! this prevents us from doing the pair on multiple processors
1244	<	if (unique_id_1 < unique_id_2) then
1245	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1246	<	skip_it = .true.
1247	<	return
1248	<	endif
1249	<	else
1250	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1251	<	skip_it = .true.
1252	<	return
1253	<	endif
1254	<	endif
1237	>
1238	>	q_Row = 0.0_dp
1239	>	q_Col = 0.0_dp
1240	>
1241	>	q_group_Row = 0.0_dp
1242	>	q_group_Col = 0.0_dp
1243	>
1244	>	eFrame_Row = 0.0_dp
1245	>	eFrame_Col = 0.0_dp
1246	>
1247	>	A_Row = 0.0_dp
1248	>	A_Col = 0.0_dp
1249	>
1250	>	f_Row = 0.0_dp
1251	>	f_Col = 0.0_dp
1252	>	f_Temp = 0.0_dp
1253	>
1254	>	t_Row = 0.0_dp
1255	>	t_Col = 0.0_dp
1256	>	t_Temp = 0.0_dp
1257	>
1258	>	pot_Row = 0.0_dp
1259	>	pot_Col = 0.0_dp
1260	>	pot_Temp = 0.0_dp
1261	>
1262	>	rf_Row = 0.0_dp
1263	>	rf_Col = 0.0_dp
1264	>	rf_Temp = 0.0_dp
1265	>
1266		#endif
1267	<
1268	<	!! the rest of these situations can happen in all simulations:
1269	<	do i = 1, nExcludes_global
1270	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1271	<	(excludesGlobal(i) == unique_id_2)) then
1272	<	skip_it = .true.
1273	<	return
1274	<	endif
1275	<	enddo
1276	<
1277	<	do i = 1, nSkipsForAtom(atom1)
1278	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1279	<	skip_it = .true.
1280	<	return
1281	<	endif
1282	<	end do
1283	<
1284	<	return
1285	<	end function skipThisPair
1286	<
1287	<	function FF_UsesDirectionalAtoms() result(doesit)
1288	<	logical :: doesit
1289	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1290	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1291	<	FF_uses_GayBerne .or. FF_uses_Shapes
1292	<	end function FF_UsesDirectionalAtoms
1293	<
1294	<	function FF_RequiresPrepairCalc() result(doesit)
1295	<	logical :: doesit
1296	<	doesit = FF_uses_EAM
1297	<	end function FF_RequiresPrepairCalc
1298	<
1299	<	function FF_RequiresPostpairCalc() result(doesit)
1300	<	logical :: doesit
1301	<	doesit = FF_uses_RF
1302	<	end function FF_RequiresPostpairCalc
1303	<
1267	>
1268	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1269	>	call clean_EAM()
1270	>	endif
1271	>
1272	>	rf = 0.0_dp
1273	>	tau_Temp = 0.0_dp
1274	>	virial_Temp = 0.0_dp
1275	>	end subroutine zero_work_arrays
1276	>
1277	>	function skipThisPair(atom1, atom2) result(skip_it)
1278	>	integer, intent(in) :: atom1
1279	>	integer, intent(in), optional :: atom2
1280	>	logical :: skip_it
1281	>	integer :: unique_id_1, unique_id_2
1282	>	integer :: me_i,me_j
1283	>	integer :: i
1284	>
1285	>	skip_it = .false.
1286	>
1287	>	!! there are a number of reasons to skip a pair or a particle
1288	>	!! mostly we do this to exclude atoms who are involved in short
1289	>	!! range interactions (bonds, bends, torsions), but we also need
1290	>	!! to exclude some overcounted interactions that result from
1291	>	!! the parallel decomposition
1292	>
1293	>	#ifdef IS_MPI
1294	>	!! in MPI, we have to look up the unique IDs for each atom
1295	>	unique_id_1 = AtomRowToGlobal(atom1)
1296	>	#else
1297	>	!! in the normal loop, the atom numbers are unique
1298	>	unique_id_1 = atom1
1299	>	#endif
1300	>
1301	>	!! We were called with only one atom, so just check the global exclude
1302	>	!! list for this atom
1303	>	if (.not. present(atom2)) then
1304	>	do i = 1, nExcludes_global
1305	>	if (excludesGlobal(i) == unique_id_1) then
1306	>	skip_it = .true.
1307	>	return
1308	>	end if
1309	>	end do
1310	>	return
1311	>	end if
1312	>
1313	>	#ifdef IS_MPI
1314	>	unique_id_2 = AtomColToGlobal(atom2)
1315	>	#else
1316	>	unique_id_2 = atom2
1317	>	#endif
1318	>
1319	>	#ifdef IS_MPI
1320	>	!! this situation should only arise in MPI simulations
1321	>	if (unique_id_1 == unique_id_2) then
1322	>	skip_it = .true.
1323	>	return
1324	>	end if
1325	>
1326	>	!! this prevents us from doing the pair on multiple processors
1327	>	if (unique_id_1 < unique_id_2) then
1328	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1329	>	skip_it = .true.
1330	>	return
1331	>	endif
1332	>	else
1333	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1334	>	skip_it = .true.
1335	>	return
1336	>	endif
1337	>	endif
1338	>	#endif
1339	>
1340	>	!! the rest of these situations can happen in all simulations:
1341	>	do i = 1, nExcludes_global
1342	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1343	>	(excludesGlobal(i) == unique_id_2)) then
1344	>	skip_it = .true.
1345	>	return
1346	>	endif
1347	>	enddo
1348	>
1349	>	do i = 1, nSkipsForAtom(atom1)
1350	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1351	>	skip_it = .true.
1352	>	return
1353	>	endif
1354	>	end do
1355	>
1356	>	return
1357	>	end function skipThisPair
1358	>
1359	>	function FF_UsesDirectionalAtoms() result(doesit)
1360	>	logical :: doesit
1361	>	doesit = FF_uses_DirectionalAtoms
1362	>	end function FF_UsesDirectionalAtoms
1363	>
1364	>	function FF_RequiresPrepairCalc() result(doesit)
1365	>	logical :: doesit
1366	>	doesit = FF_uses_EAM
1367	>	end function FF_RequiresPrepairCalc
1368	>
1369	>	function FF_RequiresPostpairCalc() result(doesit)
1370	>	logical :: doesit
1371	>	doesit = FF_uses_RF
1372	>	end function FF_RequiresPostpairCalc
1373	>
1374		#ifdef PROFILE
1375	<	function getforcetime() result(totalforcetime)
1376	<	real(kind=dp) :: totalforcetime
1377	<	totalforcetime = forcetime
1378	<	end function getforcetime
1375	>	function getforcetime() result(totalforcetime)
1376	>	real(kind=dp) :: totalforcetime
1377	>	totalforcetime = forcetime
1378	>	end function getforcetime
1379		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1380
1381	<	subroutine add_stress_tensor(dpair, fpair)
1382	<
1383	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1384	<
1385	<	! because the d vector is the rj - ri vector, and
1386	<	! because fx, fy, fz are the force on atom i, we need a
1387	<	! negative sign here:
1388	<
1389	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1390	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1391	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1392	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1393	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1394	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1395	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1396	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1397	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1398	<
1399	<	virial_Temp = virial_Temp + &
1400	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1401	<
1402	<	end subroutine add_stress_tensor
1403	<
1381	>	!! This cleans componets of force arrays belonging only to fortran
1382	>
1383	>	subroutine add_stress_tensor(dpair, fpair)
1384	>
1385	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1386	>
1387	>	! because the d vector is the rj - ri vector, and
1388	>	! because fx, fy, fz are the force on atom i, we need a
1389	>	! negative sign here:
1390	>
1391	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1392	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1393	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1394	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1395	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1396	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1397	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1398	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1399	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1400	>
1401	>	virial_Temp = virial_Temp + &
1402	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1403	>
1404	>	end subroutine add_stress_tensor
1405	>
1406		end module doForces

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