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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 2284 by gezelter, Wed Sep 7 19:18:54 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 1.37 2005-09-07 19:18:54 gezelter Exp $, $Date: 2005-09-07 19:18:54 $, $Name: not supported by cvs2svn $, $Revision: 1.37 $
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	>	select case(cutoffPolicy)
384	>	case(TRADITIONAL_CUTOFF_POLICY)
385	>	thisRcut = maxval(gtypeMaxCutoff)
386	>	case(MIX_CUTOFF_POLICY)
387	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
388	>	case(MAX_CUTOFF_POLICY)
389	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
390	>	case default
391	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
392	>	return
393	>	end select
394	>	gtypeCutoffMap(i,j)%rcut = thisRcut
395	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
396	>	skin = defaultRlist - defaultRcut
397	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
398	>
399	>	enddo
400	>	enddo
401	>
402	>	haveGtypeCutoffMap = .true.
403	>
404	>	end subroutine createGtypeCutoffMap
405	>
406	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
407	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
408	>	integer, intent(in) :: cutPolicy
409	>
410	>	defaultRcut = defRcut
411	>	defaultRsw = defRsw
412	>	defaultRlist = defRlist
413	>	cutoffPolicy = cutPolicy
414	>	end subroutine setDefaultCutoffs
415	>
416	>	subroutine setCutoffPolicy(cutPolicy)
417
418	+	integer, intent(in) :: cutPolicy
419	+	cutoffPolicy = cutPolicy
420	+	call createGtypeCutoffMap()
421	+
422	+	end subroutine setCutoffPolicy
423	+
424	+
425		subroutine setSimVariables()
426		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()
427		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
428		SIM_uses_RF = SimUsesRF()
429		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
430		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 441 | contains
441		integer :: myStatus
442
443		error = 0
244	–
245	–	if (.not. havePropertyMap) then
444
445	<	myStatus = 0
445	>	if (.not. haveInteractionHash) then
446	>	myStatus = 0
447	>	call createInteractionHash(myStatus)
448	>	if (myStatus .ne. 0) then
449	>	write(default_error, *) 'createInteractionHash failed in doForces!'
450	>	error = -1
451	>	return
452	>	endif
453	>	endif
454
455	<	call createPropertyMap(myStatus)
456	<
455	>	if (.not. haveGtypeCutoffMap) then
456	>	myStatus = 0
457	>	call createGtypeCutoffMap(myStatus)
458		if (myStatus .ne. 0) then
459	<	write(default_error, *) 'createPropertyMap failed in doForces!'
459	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
460		error = -1
461		return
462		endif
#	Line 259 | Line 466 | contains
466		call setSimVariables()
467		endif
468
469	<	if (.not. haveRlist) then
470	<	write(default_error, *) 'rList has not been set in doForces!'
471	<	error = -1
472	<	return
473	<	endif
469	>	!  if (.not. haveRlist) then
470	>	!     write(default_error, *) 'rList has not been set in doForces!'
471	>	!     error = -1
472	>	!     return
473	>	!  endif
474
475		if (.not. haveNeighborList) then
476		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 493 | contains
493		#endif
494		return
495		end subroutine doReadyCheck
289	–
496
291	–	subroutine init_FF(use_RF_c, thisStat)
497
498	<	logical, intent(in) :: use_RF_c
498	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
499
500	+	logical, intent(in) :: use_RF
501	+	logical, intent(in) :: use_UW
502	+	logical, intent(in) :: use_DW
503		integer, intent(out) :: thisStat
504		integer :: my_status, nMatches
505	+	integer :: corrMethod
506		integer, pointer :: MatchList(:) => null()
507		real(kind=dp) :: rcut, rrf, rt, dielect
508
#	Line 301 | Line 510 | contains
510		thisStat = 0
511
512		!! Fortran's version of a cast:
513	<	FF_uses_RF = use_RF_c
513	>	FF_uses_RF = use_RF
514	>
515	>	!! set the electrostatic correction method
516	>	if (use_UW) then
517	>	corrMethod = 1
518	>	elseif (use_DW) then
519	>	corrMethod = 2
520	>	else
521	>	corrMethod = 0
522	>	endif
523
524		!! init_FF is called *after* all of the atom types have been
525		!! defined in atype_module using the new_atype subroutine.
526		!!
527		!! this will scan through the known atypes and figure out what
528		!! interactions are used by the force field.
529	<
529	>
530		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
531		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
532		FF_uses_GayBerne = .false.
533		FF_uses_EAM = .false.
534	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
534	>
535		call getMatchingElementList(atypes, "is_Directional", .true., &
536		nMatches, MatchList)
537		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
326	–
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
538
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	–
539		call getMatchingElementList(atypes, "is_Dipole", .true., &
540		nMatches, MatchList)
541	<	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
541	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
542
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	–
543		call getMatchingElementList(atypes, "is_GayBerne", .true., &
544		nMatches, MatchList)
545	<	if (nMatches .gt. 0) then
546	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
545	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
546	>
547		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
548		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
549
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
550
388	–	!! Assume sanity (for the sake of argument)
551		haveSaneForceField = .true.
552	<
552	>
553		!! check to make sure the FF_uses_RF setting makes sense
554	<
555	<	if (FF_uses_dipoles) then
554	>
555	>	if (FF_uses_Dipoles) then
556		if (FF_uses_RF) then
557		dielect = getDielect()
558		call initialize_rf(dielect)
#	Line 402 | Line 564 | contains
564		haveSaneForceField = .false.
565		return
566		endif
567	<	endif
567	>	endif
568
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	–
569		if (FF_uses_EAM) then
570	<	call init_EAM_FF(my_status)
570	>	call init_EAM_FF(my_status)
571		if (my_status /= 0) then
572		write(default_error, *) "init_EAM_FF returned a bad status"
573		thisStat = -1
#	Line 433 | Line 585 | contains
585		endif
586		endif
587
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
588		if (.not. haveNeighborList) then
589		!! Create neighbor lists
590		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 594 | contains
594		return
595		endif
596		haveNeighborList = .true.
597	<	endif
598	<
597	>	endif
598	>
599		end subroutine init_FF
451	–
600
601	+
602		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
603		!------------------------------------------------------------->
604		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 648 | contains
648		integer :: localError
649		integer :: propPack_i, propPack_j
650		integer :: loopStart, loopEnd, loop
651	<
651	>	integer :: iHash
652		real(kind=dp) :: listSkin = 1.0
653	<
653	>
654		!! initialize local variables
655	<
655	>
656		#ifdef IS_MPI
657		pot_local = 0.0_dp
658		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 662 | contains
662		#else
663		natoms = nlocal
664		#endif
665	<
665	>
666		call doReadyCheck(localError)
667		if ( localError .ne. 0 ) then
668		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 670 | contains
670		return
671		end if
672		call zero_work_arrays()
673	<
673	>
674		do_pot = do_pot_c
675		do_stress = do_stress_c
676	<
676	>
677		! Gather all information needed by all force loops:
678	<
678	>
679		#ifdef IS_MPI
680	<
680	>
681		call gather(q, q_Row, plan_atom_row_3d)
682		call gather(q, q_Col, plan_atom_col_3d)
683
684		call gather(q_group, q_group_Row, plan_group_row_3d)
685		call gather(q_group, q_group_Col, plan_group_col_3d)
686	<
686	>
687		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
688		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
689		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
690	<
690	>
691		call gather(A, A_Row, plan_atom_row_rotation)
692		call gather(A, A_Col, plan_atom_col_rotation)
693		endif
694	<
694	>
695		#endif
696	<
696	>
697		!! Begin force loop timing:
698		#ifdef PROFILE
699		call cpu_time(forceTimeInitial)
700		nloops = nloops + 1
701		#endif
702	<
702	>
703		loopEnd = PAIR_LOOP
704		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
705		loopStart = PREPAIR_LOOP
#	Line 565 | Line 714 | contains
714		if (loop .eq. loopStart) then
715		#ifdef IS_MPI
716		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
717	<	update_nlist)
717	>	update_nlist)
718		#else
719		call checkNeighborList(nGroups, q_group, listSkin, &
720	<	update_nlist)
720	>	update_nlist)
721		#endif
722		endif
723	<
723	>
724		if (update_nlist) then
725		!! save current configuration and construct neighbor list
726		#ifdef IS_MPI
#	Line 582 | Line 731 | contains
731		neighborListSize = size(list)
732		nlist = 0
733		endif
734	<
734	>
735		istart = 1
736		#ifdef IS_MPI
737		iend = nGroupsInRow
#	Line 592 | Line 741 | contains
741		outer: do i = istart, iend
742
743		if (update_nlist) point(i) = nlist + 1
744	<
744	>
745		n_in_i = groupStartRow(i+1) - groupStartRow(i)
746	<
746	>
747		if (update_nlist) then
748		#ifdef IS_MPI
749		jstart = 1
#	Line 609 | Line 758 | contains
758		! make sure group i has neighbors
759		if (jstart .gt. jend) cycle outer
760		endif
761	<
761	>
762		do jnab = jstart, jend
763		if (update_nlist) then
764		j = jnab
#	Line 618 | Line 767 | contains
767		endif
768
769		#ifdef IS_MPI
770	+	me_j = atid_col(j)
771		call get_interatomic_vector(q_group_Row(:,i), &
772		q_group_Col(:,j), d_grp, rgrpsq)
773		#else
774	+	me_j = atid(j)
775		call get_interatomic_vector(q_group(:,i), &
776		q_group(:,j), d_grp, rgrpsq)
777		#endif
778
779	<	if (rgrpsq < rlistsq) then
779	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
780		if (update_nlist) then
781		nlist = nlist + 1
782	<
782	>
783		if (nlist > neighborListSize) then
784		#ifdef IS_MPI
785		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 793 | contains
793		end if
794		neighborListSize = size(list)
795		endif
796	<
796	>
797		list(nlist) = j
798		endif
799	<
799	>
800		if (loop .eq. PAIR_LOOP) then
801		vij = 0.0d0
802		fij(1:3) = 0.0d0
803		endif
804	<
804	>
805		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
806		in_switching_region)
807	<
807	>
808		n_in_j = groupStartCol(j+1) - groupStartCol(j)
809	<
809	>
810		do ia = groupStartRow(i), groupStartRow(i+1)-1
811	<
811	>
812		atom1 = groupListRow(ia)
813	<
813	>
814		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
815	<
815	>
816		atom2 = groupListCol(jb)
817	<
817	>
818		if (skipThisPair(atom1, atom2)) cycle inner
819
820		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 856 | contains
856		endif
857		enddo inner
858		enddo
859	<
859	>
860		if (loop .eq. PAIR_LOOP) then
861		if (in_switching_region) then
862		swderiv = vij*dswdr/rgrp
863		fij(1) = fij(1) + swderiv*d_grp(1)
864		fij(2) = fij(2) + swderiv*d_grp(2)
865		fij(3) = fij(3) + swderiv*d_grp(3)
866	<
866	>
867		do ia=groupStartRow(i), groupStartRow(i+1)-1
868		atom1=groupListRow(ia)
869		mf = mfactRow(atom1)
#	Line 726 | Line 877 | contains
877		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
878		#endif
879		enddo
880	<
880	>
881		do jb=groupStartCol(j), groupStartCol(j+1)-1
882		atom2=groupListCol(jb)
883		mf = mfactCol(atom2)
#	Line 741 | Line 892 | contains
892		#endif
893		enddo
894		endif
895	<
895	>
896		if (do_stress) call add_stress_tensor(d_grp, fij)
897		endif
898		end if
899		enddo
900		enddo outer
901	<
901	>
902		if (update_nlist) then
903		#ifdef IS_MPI
904		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 912 | contains
912		update_nlist = .false.
913		endif
914		endif
915	<
915	>
916		if (loop .eq. PREPAIR_LOOP) then
917		call do_preforce(nlocal, pot)
918		endif
919	<
919	>
920		enddo
921	<
921	>
922		!! Do timing
923		#ifdef PROFILE
924		call cpu_time(forceTimeFinal)
925		forceTime = forceTime + forceTimeFinal - forceTimeInitial
926		#endif
927	<
927	>
928		#ifdef IS_MPI
929		!!distribute forces
930	<
930	>
931		f_temp = 0.0_dp
932		call scatter(f_Row,f_temp,plan_atom_row_3d)
933		do i = 1,nlocal
934		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
935		end do
936	<
936	>
937		f_temp = 0.0_dp
938		call scatter(f_Col,f_temp,plan_atom_col_3d)
939		do i = 1,nlocal
940		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
941		end do
942	<
942	>
943		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
944		t_temp = 0.0_dp
945		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 948 | contains
948		end do
949		t_temp = 0.0_dp
950		call scatter(t_Col,t_temp,plan_atom_col_3d)
951	<
951	>
952		do i = 1,nlocal
953		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
954		end do
955		endif
956	<
956	>
957		if (do_pot) then
958		! scatter/gather pot_row into the members of my column
959		call scatter(pot_Row, pot_Temp, plan_atom_row)
960	<
960	>
961		! scatter/gather pot_local into all other procs
962		! add resultant to get total pot
963		do i = 1, nlocal
964		pot_local = pot_local + pot_Temp(i)
965		enddo
966	<
966	>
967		pot_Temp = 0.0_DP
968	<
968	>
969		call scatter(pot_Col, pot_Temp, plan_atom_col)
970		do i = 1, nlocal
971		pot_local = pot_local + pot_Temp(i)
972		enddo
973	<
973	>
974		endif
975		#endif
976	<
976	>
977		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
978	<
978	>
979		if (FF_uses_RF .and. SIM_uses_RF) then
980	<
980	>
981		#ifdef IS_MPI
982		call scatter(rf_Row,rf,plan_atom_row_3d)
983		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 985 | contains
985		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
986		end do
987		#endif
988	<
988	>
989		do i = 1, nLocal
990	<
990	>
991		rfpot = 0.0_DP
992		#ifdef IS_MPI
993		me_i = atid_row(i)
994		#else
995		me_i = atid(i)
996		#endif
997	+	iHash = InteractionHash(me_i,me_j)
998
999	<	if (PropertyMap(me_i)%is_Dipole) then
1000	<
999	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1000	>
1001		mu_i = getDipoleMoment(me_i)
1002	<
1002	>
1003		!! The reaction field needs to include a self contribution
1004		!! to the field:
1005		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1010 | contains
1010		pot_local = pot_local + rfpot
1011		#else
1012		pot = pot + rfpot
1013	<
1013	>
1014		#endif
1015	<	endif
1015	>	endif
1016		enddo
1017		endif
1018		endif
1019	<
1020	<
1019	>
1020	>
1021		#ifdef IS_MPI
1022	<
1022	>
1023		if (do_pot) then
1024		pot = pot + pot_local
1025		!! we assume the c code will do the allreduce to get the total potential
1026		!! we could do it right here if we needed to...
1027		endif
1028	<
1028	>
1029		if (do_stress) then
1030		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1031		mpi_comm_world,mpi_err)
1032		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1033		mpi_comm_world,mpi_err)
1034		endif
1035	<
1035	>
1036		#else
1037	<
1037	>
1038		if (do_stress) then
1039		tau = tau_Temp
1040		virial = virial_Temp
1041		endif
1042	<
1042	>
1043		#endif
1044	<
1044	>
1045		end subroutine do_force_loop
1046	<
1046	>
1047		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1048		eFrame, A, f, t, pot, vpair, fpair)
1049
#	Line 908 | Line 1060 | contains
1060		real ( kind = dp ), intent(inout) :: rijsq
1061		real ( kind = dp )                :: r
1062		real ( kind = dp ), intent(inout) :: d(3)
1063	+	real ( kind = dp ) :: ebalance
1064		integer :: me_i, me_j
1065
1066	+	integer :: iHash
1067	+
1068		r = sqrt(rijsq)
1069		vpair = 0.0d0
1070		fpair(1:3) = 0.0d0
#	Line 922 | Line 1077 | contains
1077		me_j = atid(j)
1078		#endif
1079
1080	<	!    write(*,*) i, j, me_i, me_j
1081	<
1082	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1083	<
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	<
1080	>	iHash = InteractionHash(me_i, me_j)
1081	>
1082	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1083	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1084		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
1085
1086	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1087	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1088	+	pot, eFrame, f, t, do_pot, corrMethod)
1089
1090	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1090	>	if (FF_uses_RF .and. SIM_uses_RF) then
1091
1092	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1093	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1094	<	pot, A, f, t, do_pot)
1092	>	! CHECK ME (RF needs to know about all electrostatic types)
1093	>	call accumulate_rf(i, j, r, eFrame, sw)
1094	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1095		endif
1096	<
1096	>
1097		endif
1098
1099	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1100	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1101	+	pot, A, f, t, do_pot)
1102	+	endif
1103
1104	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1105	<
1106	<	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	<
1104	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1105	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	>	pot, A, f, t, do_pot)
1107		endif
1108	+
1109	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1110	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	+	pot, A, f, t, do_pot)
1112	+	endif
1113
1114	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1115	<
1116	<	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	<
1114	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1115	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1116	>	!           pot, A, f, t, do_pot)
1117		endif
1118
1119	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1120	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1121	+	do_pot)
1122	+	endif
1123
1124	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1124	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1125	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1126	>	pot, A, f, t, do_pot)
1127	>	endif
1128
1129	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1130	<	if ( PropertyMap(me_i)%is_Shape .and. &
1131	<	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	<
1129	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1130	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1131	>	pot, A, f, t, do_pot)
1132		endif
1133
1134		end subroutine do_pair
#	Line 999 | Line 1136 | contains
1136		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1137		do_pot, do_stress, eFrame, A, f, t, pot)
1138
1139	<	real( kind = dp ) :: pot, sw
1140	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1141	<	real (kind=dp), dimension(9,nLocal) :: A
1142	<	real (kind=dp), dimension(3,nLocal) :: f
1143	<	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	<
1139	>	real( kind = dp ) :: pot, sw
1140	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1141	>	real (kind=dp), dimension(9,nLocal) :: A
1142	>	real (kind=dp), dimension(3,nLocal) :: f
1143	>	real (kind=dp), dimension(3,nLocal) :: t
1144
1145	<	r = sqrt(rijsq)
1146	<	if (SIM_uses_molecular_cutoffs) then
1147	<	rc = sqrt(rcijsq)
1148	<	else
1149	<	rc = r
1024	<	endif
1025	<
1145	>	logical, intent(inout) :: do_pot, do_stress
1146	>	integer, intent(in) :: i, j
1147	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1148	>	real ( kind = dp )                :: r, rc
1149	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1150
1151	+	integer :: me_i, me_j, iHash
1152	+
1153		#ifdef IS_MPI
1154	<	me_i = atid_row(i)
1155	<	me_j = atid_col(j)
1154	>	me_i = atid_row(i)
1155	>	me_j = atid_col(j)
1156		#else
1157	<	me_i = atid(i)
1158	<	me_j = atid(j)
1157	>	me_i = atid(i)
1158	>	me_j = atid(j)
1159		#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
1160
1161	<	q_group_Row = 0.0_dp
1162	<	q_group_Col = 0.0_dp
1163	<
1164	<	eFrame_Row = 0.0_dp
1165	<	eFrame_Col = 0.0_dp
1166	<
1167	<	A_Row = 0.0_dp
1168	<	A_Col = 0.0_dp
1169	<
1170	<	f_Row = 0.0_dp
1171	<	f_Col = 0.0_dp
1172	<	f_Temp = 0.0_dp
1173	<
1174	<	t_Row = 0.0_dp
1175	<	t_Col = 0.0_dp
1176	<	t_Temp = 0.0_dp
1177	<
1178	<	pot_Row = 0.0_dp
1179	<	pot_Col = 0.0_dp
1180	<	pot_Temp = 0.0_dp
1181	<
1182	<	rf_Row = 0.0_dp
1183	<	rf_Col = 0.0_dp
1184	<	rf_Temp = 0.0_dp
1185	<
1186	<	#endif
1187	<
1188	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1189	<	call clean_EAM()
1190	<	endif
1191	<
1192	<	rf = 0.0_dp
1193	<	tau_Temp = 0.0_dp
1194	<	virial_Temp = 0.0_dp
1195	<	end subroutine zero_work_arrays
1196	<
1197	<	function skipThisPair(atom1, atom2) result(skip_it)
1198	<	integer, intent(in) :: atom1
1199	<	integer, intent(in), optional :: atom2
1200	<	logical :: skip_it
1201	<	integer :: unique_id_1, unique_id_2
1202	<	integer :: me_i,me_j
1203	<	integer :: i
1204	<
1205	<	skip_it = .false.
1206	<
1207	<	!! there are a number of reasons to skip a pair or a particle
1208	<	!! mostly we do this to exclude atoms who are involved in short
1209	<	!! range interactions (bonds, bends, torsions), but we also need
1210	<	!! to exclude some overcounted interactions that result from
1211	<	!! the parallel decomposition
1212	<
1213	<	#ifdef IS_MPI
1214	<	!! in MPI, we have to look up the unique IDs for each atom
1215	<	unique_id_1 = AtomRowToGlobal(atom1)
1216	<	#else
1217	<	!! in the normal loop, the atom numbers are unique
1218	<	unique_id_1 = atom1
1219	<	#endif
1220	<
1221	<	!! We were called with only one atom, so just check the global exclude
1222	<	!! list for this atom
1223	<	if (.not. present(atom2)) then
1224	<	do i = 1, nExcludes_global
1225	<	if (excludesGlobal(i) == unique_id_1) then
1226	<	skip_it = .true.
1227	<	return
1228	<	end if
1229	<	end do
1230	<	return
1231	<	end if
1232	<
1233	<	#ifdef IS_MPI
1234	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1161	>	iHash = InteractionHash(me_i, me_j)
1162	>
1163	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1164	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1165	>	endif
1166	>
1167	>	end subroutine do_prepair
1168	>
1169	>
1170	>	subroutine do_preforce(nlocal,pot)
1171	>	integer :: nlocal
1172	>	real( kind = dp ) :: pot
1173	>
1174	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1175	>	call calc_EAM_preforce_Frho(nlocal,pot)
1176	>	endif
1177	>
1178	>
1179	>	end subroutine do_preforce
1180	>
1181	>
1182	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1183	>
1184	>	real (kind = dp), dimension(3) :: q_i
1185	>	real (kind = dp), dimension(3) :: q_j
1186	>	real ( kind = dp ), intent(out) :: r_sq
1187	>	real( kind = dp ) :: d(3), scaled(3)
1188	>	integer i
1189	>
1190	>	d(1:3) = q_j(1:3) - q_i(1:3)
1191	>
1192	>	! Wrap back into periodic box if necessary
1193	>	if ( SIM_uses_PBC ) then
1194	>
1195	>	if( .not.boxIsOrthorhombic ) then
1196	>	! calc the scaled coordinates.
1197	>
1198	>	scaled = matmul(HmatInv, d)
1199	>
1200	>	! wrap the scaled coordinates
1201	>
1202	>	scaled = scaled  - anint(scaled)
1203	>
1204	>
1205	>	! calc the wrapped real coordinates from the wrapped scaled
1206	>	! coordinates
1207	>
1208	>	d = matmul(Hmat,scaled)
1209	>
1210	>	else
1211	>	! calc the scaled coordinates.
1212	>
1213	>	do i = 1, 3
1214	>	scaled(i) = d(i) * HmatInv(i,i)
1215	>
1216	>	! wrap the scaled coordinates
1217	>
1218	>	scaled(i) = scaled(i) - anint(scaled(i))
1219	>
1220	>	! calc the wrapped real coordinates from the wrapped scaled
1221	>	! coordinates
1222	>
1223	>	d(i) = scaled(i)*Hmat(i,i)
1224	>	enddo
1225	>	endif
1226	>
1227	>	endif
1228	>
1229	>	r_sq = dot_product(d,d)
1230	>
1231	>	end subroutine get_interatomic_vector
1232	>
1233	>	subroutine zero_work_arrays()
1234	>
1235		#ifdef IS_MPI
1236	<	!! this situation should only arise in MPI simulations
1237	<	if (unique_id_1 == unique_id_2) then
1238	<	skip_it = .true.
1239	<	return
1240	<	end if
1241	<
1242	<	!! this prevents us from doing the pair on multiple processors
1243	<	if (unique_id_1 < unique_id_2) then
1244	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1245	<	skip_it = .true.
1246	<	return
1247	<	endif
1248	<	else
1249	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1250	<	skip_it = .true.
1251	<	return
1252	<	endif
1253	<	endif
1236	>
1237	>	q_Row = 0.0_dp
1238	>	q_Col = 0.0_dp
1239	>
1240	>	q_group_Row = 0.0_dp
1241	>	q_group_Col = 0.0_dp
1242	>
1243	>	eFrame_Row = 0.0_dp
1244	>	eFrame_Col = 0.0_dp
1245	>
1246	>	A_Row = 0.0_dp
1247	>	A_Col = 0.0_dp
1248	>
1249	>	f_Row = 0.0_dp
1250	>	f_Col = 0.0_dp
1251	>	f_Temp = 0.0_dp
1252	>
1253	>	t_Row = 0.0_dp
1254	>	t_Col = 0.0_dp
1255	>	t_Temp = 0.0_dp
1256	>
1257	>	pot_Row = 0.0_dp
1258	>	pot_Col = 0.0_dp
1259	>	pot_Temp = 0.0_dp
1260	>
1261	>	rf_Row = 0.0_dp
1262	>	rf_Col = 0.0_dp
1263	>	rf_Temp = 0.0_dp
1264	>
1265		#endif
1266	<
1267	<	!! the rest of these situations can happen in all simulations:
1268	<	do i = 1, nExcludes_global
1269	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1270	<	(excludesGlobal(i) == unique_id_2)) then
1271	<	skip_it = .true.
1272	<	return
1273	<	endif
1274	<	enddo
1275	<
1276	<	do i = 1, nSkipsForAtom(atom1)
1277	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1278	<	skip_it = .true.
1279	<	return
1280	<	endif
1281	<	end do
1282	<
1283	<	return
1284	<	end function skipThisPair
1285	<
1286	<	function FF_UsesDirectionalAtoms() result(doesit)
1287	<	logical :: doesit
1288	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1289	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1290	<	FF_uses_GayBerne .or. FF_uses_Shapes
1291	<	end function FF_UsesDirectionalAtoms
1292	<
1293	<	function FF_RequiresPrepairCalc() result(doesit)
1294	<	logical :: doesit
1295	<	doesit = FF_uses_EAM
1296	<	end function FF_RequiresPrepairCalc
1297	<
1298	<	function FF_RequiresPostpairCalc() result(doesit)
1299	<	logical :: doesit
1300	<	doesit = FF_uses_RF
1301	<	end function FF_RequiresPostpairCalc
1302	<
1266	>
1267	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1268	>	call clean_EAM()
1269	>	endif
1270	>
1271	>	rf = 0.0_dp
1272	>	tau_Temp = 0.0_dp
1273	>	virial_Temp = 0.0_dp
1274	>	end subroutine zero_work_arrays
1275	>
1276	>	function skipThisPair(atom1, atom2) result(skip_it)
1277	>	integer, intent(in) :: atom1
1278	>	integer, intent(in), optional :: atom2
1279	>	logical :: skip_it
1280	>	integer :: unique_id_1, unique_id_2
1281	>	integer :: me_i,me_j
1282	>	integer :: i
1283	>
1284	>	skip_it = .false.
1285	>
1286	>	!! there are a number of reasons to skip a pair or a particle
1287	>	!! mostly we do this to exclude atoms who are involved in short
1288	>	!! range interactions (bonds, bends, torsions), but we also need
1289	>	!! to exclude some overcounted interactions that result from
1290	>	!! the parallel decomposition
1291	>
1292	>	#ifdef IS_MPI
1293	>	!! in MPI, we have to look up the unique IDs for each atom
1294	>	unique_id_1 = AtomRowToGlobal(atom1)
1295	>	#else
1296	>	!! in the normal loop, the atom numbers are unique
1297	>	unique_id_1 = atom1
1298	>	#endif
1299	>
1300	>	!! We were called with only one atom, so just check the global exclude
1301	>	!! list for this atom
1302	>	if (.not. present(atom2)) then
1303	>	do i = 1, nExcludes_global
1304	>	if (excludesGlobal(i) == unique_id_1) then
1305	>	skip_it = .true.
1306	>	return
1307	>	end if
1308	>	end do
1309	>	return
1310	>	end if
1311	>
1312	>	#ifdef IS_MPI
1313	>	unique_id_2 = AtomColToGlobal(atom2)
1314	>	#else
1315	>	unique_id_2 = atom2
1316	>	#endif
1317	>
1318	>	#ifdef IS_MPI
1319	>	!! this situation should only arise in MPI simulations
1320	>	if (unique_id_1 == unique_id_2) then
1321	>	skip_it = .true.
1322	>	return
1323	>	end if
1324	>
1325	>	!! this prevents us from doing the pair on multiple processors
1326	>	if (unique_id_1 < unique_id_2) then
1327	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1328	>	skip_it = .true.
1329	>	return
1330	>	endif
1331	>	else
1332	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1333	>	skip_it = .true.
1334	>	return
1335	>	endif
1336	>	endif
1337	>	#endif
1338	>
1339	>	!! the rest of these situations can happen in all simulations:
1340	>	do i = 1, nExcludes_global
1341	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1342	>	(excludesGlobal(i) == unique_id_2)) then
1343	>	skip_it = .true.
1344	>	return
1345	>	endif
1346	>	enddo
1347	>
1348	>	do i = 1, nSkipsForAtom(atom1)
1349	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1350	>	skip_it = .true.
1351	>	return
1352	>	endif
1353	>	end do
1354	>
1355	>	return
1356	>	end function skipThisPair
1357	>
1358	>	function FF_UsesDirectionalAtoms() result(doesit)
1359	>	logical :: doesit
1360	>	doesit = FF_uses_DirectionalAtoms
1361	>	end function FF_UsesDirectionalAtoms
1362	>
1363	>	function FF_RequiresPrepairCalc() result(doesit)
1364	>	logical :: doesit
1365	>	doesit = FF_uses_EAM
1366	>	end function FF_RequiresPrepairCalc
1367	>
1368	>	function FF_RequiresPostpairCalc() result(doesit)
1369	>	logical :: doesit
1370	>	doesit = FF_uses_RF
1371	>	end function FF_RequiresPostpairCalc
1372	>
1373		#ifdef PROFILE
1374	<	function getforcetime() result(totalforcetime)
1375	<	real(kind=dp) :: totalforcetime
1376	<	totalforcetime = forcetime
1377	<	end function getforcetime
1374	>	function getforcetime() result(totalforcetime)
1375	>	real(kind=dp) :: totalforcetime
1376	>	totalforcetime = forcetime
1377	>	end function getforcetime
1378		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1379
1380	<	subroutine add_stress_tensor(dpair, fpair)
1381	<
1382	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1383	<
1384	<	! because the d vector is the rj - ri vector, and
1385	<	! because fx, fy, fz are the force on atom i, we need a
1386	<	! negative sign here:
1387	<
1388	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1389	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1390	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1391	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1392	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1393	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1394	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1395	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1396	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1397	<
1398	<	virial_Temp = virial_Temp + &
1399	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1400	<
1401	<	end subroutine add_stress_tensor
1402	<
1380	>	!! This cleans componets of force arrays belonging only to fortran
1381	>
1382	>	subroutine add_stress_tensor(dpair, fpair)
1383	>
1384	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1385	>
1386	>	! because the d vector is the rj - ri vector, and
1387	>	! because fx, fy, fz are the force on atom i, we need a
1388	>	! negative sign here:
1389	>
1390	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1391	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1392	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1393	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1394	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1395	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1396	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1397	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1398	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1399	>
1400	>	virial_Temp = virial_Temp + &
1401	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1402	>
1403	>	end subroutine add_stress_tensor
1404	>
1405		end module doForces

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