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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 2286 by gezelter, Wed Sep 7 22:08:39 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 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $
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	>	logical :: GtypeFound
260	>
261	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
262	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
263	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
264	>	real(kind=dp) :: biggestAtypeCutoff
265	>
266	>	stat = 0
267	>	if (.not. haveInteractionHash) then
268	>	call createInteractionHash(myStatus)
269	>	if (myStatus .ne. 0) then
270	>	write(default_error, *) 'createInteractionHash failed in doForces!'
271	>	stat = -1
272	>	return
273	>	endif
274	>	endif
275	>
276	>	nAtypes = getSize(atypes)
277	>
278	>	do i = 1, nAtypes
279	>	if (SimHasAtype(i)) then
280	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
281	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
282	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
283	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
284	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
285	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
286	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
287	>
288	>	atypeMaxCutoff(i) = 0.0_dp
289	>	if (i_is_LJ) then
290	>	thisRcut = getSigma(i) * 2.5_dp
291	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
292	>	endif
293	>	if (i_is_Elect) then
294	>	thisRcut = defaultRcut
295	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
296	>	endif
297	>	if (i_is_Sticky) then
298	>	thisRcut = getStickyCut(i)
299	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
300	>	endif
301	>	if (i_is_StickyP) then
302	>	thisRcut = getStickyPowerCut(i)
303	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
304	>	endif
305	>	if (i_is_GB) then
306	>	thisRcut = getGayBerneCut(i)
307	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308	>	endif
309	>	if (i_is_EAM) then
310	>	thisRcut = getEAMCut(i)
311	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312	>	endif
313	>	if (i_is_Shape) then
314	>	thisRcut = getShapeCut(i)
315	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316	>	endif
317	>
318	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
319	>	biggestAtypeCutoff = atypeMaxCutoff(i)
320	>	endif
321	>	endif
322	>	enddo
323	>
324	>	nGroupTypes = 0
325	>
326	>	istart = 1
327	>	#ifdef IS_MPI
328	>	iend = nGroupsInRow
329	>	#else
330	>	iend = nGroups
331	>	#endif
332	>
333	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
334	>	if(.not.allocated(groupToGtype)) then
335	>	allocate(groupToGtype(iend))
336	>	allocate(groupMaxCutoff(iend))
337	>	allocate(gtypeMaxCutoff(iend))
338	>	endif
339	>	!! first we do a single loop over the cutoff groups to find the
340	>	!! largest cutoff for any atypes present in this group.  We also
341	>	!! create gtypes at this point.
342	>
343	>	tol = 1.0d-6
344	>
345	>	do i = istart, iend
346	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
347	>	groupMaxCutoff(i) = 0.0_dp
348	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
349	>	atom1 = groupListRow(ia)
350	>	#ifdef IS_MPI
351	>	me_i = atid_row(atom1)
352	>	#else
353	>	me_i = atid(atom1)
354	>	#endif
355	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
356	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
357	>	endif
358	>	enddo
359	>
360	>	if (nGroupTypes.eq.0) then
361	>	nGroupTypes = nGroupTypes + 1
362	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
363	>	groupToGtype(i) = nGroupTypes
364	>	else
365	>	GtypeFound = .false.
366	>	do g = 1, nGroupTypes
367	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
368	>	groupToGtype(i) = g
369	>	GtypeFound = .true.
370	>	endif
371	>	enddo
372	>	if (.not.GtypeFound) then
373	>	nGroupTypes = nGroupTypes + 1
374	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
375	>	groupToGtype(i) = nGroupTypes
376	>	endif
377	>	endif
378	>	enddo
379	>
380	>	!! allocate the gtypeCutoffMap here.
381	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
382	>	!! then we do a double loop over all the group TYPES to find the cutoff
383	>	!! map between groups of two types
384	>
385	>	do i = 1, nGroupTypes
386	>	do j = 1, nGroupTypes
387	>
388	>	select case(cutoffPolicy)
389	>	case(TRADITIONAL_CUTOFF_POLICY)
390	>	thisRcut = maxval(gtypeMaxCutoff)
391	>	case(MIX_CUTOFF_POLICY)
392	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
393	>	case(MAX_CUTOFF_POLICY)
394	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
395	>	case default
396	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
397	>	return
398	>	end select
399	>	gtypeCutoffMap(i,j)%rcut = thisRcut
400	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
401	>	skin = defaultRlist - defaultRcut
402	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
403	>
404	>	enddo
405	>	enddo
406	>
407	>	haveGtypeCutoffMap = .true.
408	>
409	>	end subroutine createGtypeCutoffMap
410	>
411	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
412	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
413	>	integer, intent(in) :: cutPolicy
414	>
415	>	defaultRcut = defRcut
416	>	defaultRsw = defRsw
417	>	defaultRlist = defRlist
418	>	cutoffPolicy = cutPolicy
419	>	end subroutine setDefaultCutoffs
420	>
421	>	subroutine setCutoffPolicy(cutPolicy)
422
423	+	integer, intent(in) :: cutPolicy
424	+	cutoffPolicy = cutPolicy
425	+	call createGtypeCutoffMap()
426	+
427	+	end subroutine setCutoffPolicy
428	+
429	+
430		subroutine setSimVariables()
431		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()
432		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
433		SIM_uses_RF = SimUsesRF()
434		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
435		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 446 | contains
446		integer :: myStatus
447
448		error = 0
244	–
245	–	if (.not. havePropertyMap) then
449
450	<	myStatus = 0
450	>	if (.not. haveInteractionHash) then
451	>	myStatus = 0
452	>	call createInteractionHash(myStatus)
453	>	if (myStatus .ne. 0) then
454	>	write(default_error, *) 'createInteractionHash failed in doForces!'
455	>	error = -1
456	>	return
457	>	endif
458	>	endif
459
460	<	call createPropertyMap(myStatus)
461	<
460	>	if (.not. haveGtypeCutoffMap) then
461	>	myStatus = 0
462	>	call createGtypeCutoffMap(myStatus)
463		if (myStatus .ne. 0) then
464	<	write(default_error, *) 'createPropertyMap failed in doForces!'
464	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
465		error = -1
466		return
467		endif
#	Line 259 | Line 471 | contains
471		call setSimVariables()
472		endif
473
474	<	if (.not. haveRlist) then
475	<	write(default_error, *) 'rList has not been set in doForces!'
476	<	error = -1
477	<	return
478	<	endif
474	>	!  if (.not. haveRlist) then
475	>	!     write(default_error, *) 'rList has not been set in doForces!'
476	>	!     error = -1
477	>	!     return
478	>	!  endif
479
480		if (.not. haveNeighborList) then
481		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 498 | contains
498		#endif
499		return
500		end subroutine doReadyCheck
289	–
501
291	–	subroutine init_FF(use_RF_c, thisStat)
502
503	<	logical, intent(in) :: use_RF_c
503	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
504
505	+	logical, intent(in) :: use_RF
506	+	logical, intent(in) :: use_UW
507	+	logical, intent(in) :: use_DW
508		integer, intent(out) :: thisStat
509		integer :: my_status, nMatches
510	+	integer :: corrMethod
511		integer, pointer :: MatchList(:) => null()
512		real(kind=dp) :: rcut, rrf, rt, dielect
513
#	Line 301 | Line 515 | contains
515		thisStat = 0
516
517		!! Fortran's version of a cast:
518	<	FF_uses_RF = use_RF_c
518	>	FF_uses_RF = use_RF
519	>
520	>	!! set the electrostatic correction method
521	>	if (use_UW) then
522	>	corrMethod = 1
523	>	elseif (use_DW) then
524	>	corrMethod = 2
525	>	else
526	>	corrMethod = 0
527	>	endif
528
529		!! init_FF is called *after* all of the atom types have been
530		!! defined in atype_module using the new_atype subroutine.
531		!!
532		!! this will scan through the known atypes and figure out what
533		!! interactions are used by the force field.
534	<
534	>
535		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
536		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
537		FF_uses_GayBerne = .false.
538		FF_uses_EAM = .false.
539	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
539	>
540		call getMatchingElementList(atypes, "is_Directional", .true., &
541		nMatches, MatchList)
542		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
543
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	–
544		call getMatchingElementList(atypes, "is_Dipole", .true., &
545		nMatches, MatchList)
546	<	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
546	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
547
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	–
548		call getMatchingElementList(atypes, "is_GayBerne", .true., &
549		nMatches, MatchList)
550	<	if (nMatches .gt. 0) then
551	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
550	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
551	>
552		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
553		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
554
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
555
388	–	!! Assume sanity (for the sake of argument)
556		haveSaneForceField = .true.
557	<
557	>
558		!! check to make sure the FF_uses_RF setting makes sense
559	<
560	<	if (FF_uses_dipoles) then
559	>
560	>	if (FF_uses_Dipoles) then
561		if (FF_uses_RF) then
562		dielect = getDielect()
563		call initialize_rf(dielect)
#	Line 402 | Line 569 | contains
569		haveSaneForceField = .false.
570		return
571		endif
572	<	endif
572	>	endif
573
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	–
574		if (FF_uses_EAM) then
575	<	call init_EAM_FF(my_status)
575	>	call init_EAM_FF(my_status)
576		if (my_status /= 0) then
577		write(default_error, *) "init_EAM_FF returned a bad status"
578		thisStat = -1
#	Line 433 | Line 590 | contains
590		endif
591		endif
592
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
593		if (.not. haveNeighborList) then
594		!! Create neighbor lists
595		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 599 | contains
599		return
600		endif
601		haveNeighborList = .true.
602	<	endif
603	<
602	>	endif
603	>
604		end subroutine init_FF
451	–
605
606	+
607		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
608		!------------------------------------------------------------->
609		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 653 | contains
653		integer :: localError
654		integer :: propPack_i, propPack_j
655		integer :: loopStart, loopEnd, loop
656	<
656	>	integer :: iHash
657		real(kind=dp) :: listSkin = 1.0
658	<
658	>
659		!! initialize local variables
660	<
660	>
661		#ifdef IS_MPI
662		pot_local = 0.0_dp
663		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 667 | contains
667		#else
668		natoms = nlocal
669		#endif
670	<
670	>
671		call doReadyCheck(localError)
672		if ( localError .ne. 0 ) then
673		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 675 | contains
675		return
676		end if
677		call zero_work_arrays()
678	<
678	>
679		do_pot = do_pot_c
680		do_stress = do_stress_c
681	<
681	>
682		! Gather all information needed by all force loops:
683	<
683	>
684		#ifdef IS_MPI
685	<
685	>
686		call gather(q, q_Row, plan_atom_row_3d)
687		call gather(q, q_Col, plan_atom_col_3d)
688
689		call gather(q_group, q_group_Row, plan_group_row_3d)
690		call gather(q_group, q_group_Col, plan_group_col_3d)
691	<
691	>
692		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
693		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
694		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
695	<
695	>
696		call gather(A, A_Row, plan_atom_row_rotation)
697		call gather(A, A_Col, plan_atom_col_rotation)
698		endif
699	<
699	>
700		#endif
701	<
701	>
702		!! Begin force loop timing:
703		#ifdef PROFILE
704		call cpu_time(forceTimeInitial)
705		nloops = nloops + 1
706		#endif
707	<
707	>
708		loopEnd = PAIR_LOOP
709		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
710		loopStart = PREPAIR_LOOP
#	Line 565 | Line 719 | contains
719		if (loop .eq. loopStart) then
720		#ifdef IS_MPI
721		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
722	<	update_nlist)
722	>	update_nlist)
723		#else
724		call checkNeighborList(nGroups, q_group, listSkin, &
725	<	update_nlist)
725	>	update_nlist)
726		#endif
727		endif
728	<
728	>
729		if (update_nlist) then
730		!! save current configuration and construct neighbor list
731		#ifdef IS_MPI
#	Line 582 | Line 736 | contains
736		neighborListSize = size(list)
737		nlist = 0
738		endif
739	<
739	>
740		istart = 1
741		#ifdef IS_MPI
742		iend = nGroupsInRow
#	Line 592 | Line 746 | contains
746		outer: do i = istart, iend
747
748		if (update_nlist) point(i) = nlist + 1
749	<
749	>
750		n_in_i = groupStartRow(i+1) - groupStartRow(i)
751	<
751	>
752		if (update_nlist) then
753		#ifdef IS_MPI
754		jstart = 1
#	Line 609 | Line 763 | contains
763		! make sure group i has neighbors
764		if (jstart .gt. jend) cycle outer
765		endif
766	<
766	>
767		do jnab = jstart, jend
768		if (update_nlist) then
769		j = jnab
#	Line 618 | Line 772 | contains
772		endif
773
774		#ifdef IS_MPI
775	+	me_j = atid_col(j)
776		call get_interatomic_vector(q_group_Row(:,i), &
777		q_group_Col(:,j), d_grp, rgrpsq)
778		#else
779	+	me_j = atid(j)
780		call get_interatomic_vector(q_group(:,i), &
781		q_group(:,j), d_grp, rgrpsq)
782		#endif
783
784	<	if (rgrpsq < rlistsq) then
784	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
785		if (update_nlist) then
786		nlist = nlist + 1
787	<
787	>
788		if (nlist > neighborListSize) then
789		#ifdef IS_MPI
790		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 798 | contains
798		end if
799		neighborListSize = size(list)
800		endif
801	<
801	>
802		list(nlist) = j
803		endif
804	<
804	>
805		if (loop .eq. PAIR_LOOP) then
806		vij = 0.0d0
807		fij(1:3) = 0.0d0
808		endif
809	<
809	>
810		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
811		in_switching_region)
812	<
812	>
813		n_in_j = groupStartCol(j+1) - groupStartCol(j)
814	<
814	>
815		do ia = groupStartRow(i), groupStartRow(i+1)-1
816	<
816	>
817		atom1 = groupListRow(ia)
818	<
818	>
819		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
820	<
820	>
821		atom2 = groupListCol(jb)
822	<
822	>
823		if (skipThisPair(atom1, atom2)) cycle inner
824
825		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 861 | contains
861		endif
862		enddo inner
863		enddo
864	<
864	>
865		if (loop .eq. PAIR_LOOP) then
866		if (in_switching_region) then
867		swderiv = vij*dswdr/rgrp
868		fij(1) = fij(1) + swderiv*d_grp(1)
869		fij(2) = fij(2) + swderiv*d_grp(2)
870		fij(3) = fij(3) + swderiv*d_grp(3)
871	<
871	>
872		do ia=groupStartRow(i), groupStartRow(i+1)-1
873		atom1=groupListRow(ia)
874		mf = mfactRow(atom1)
#	Line 726 | Line 882 | contains
882		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
883		#endif
884		enddo
885	<
885	>
886		do jb=groupStartCol(j), groupStartCol(j+1)-1
887		atom2=groupListCol(jb)
888		mf = mfactCol(atom2)
#	Line 741 | Line 897 | contains
897		#endif
898		enddo
899		endif
900	<
900	>
901		if (do_stress) call add_stress_tensor(d_grp, fij)
902		endif
903		end if
904		enddo
905		enddo outer
906	<
906	>
907		if (update_nlist) then
908		#ifdef IS_MPI
909		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 917 | contains
917		update_nlist = .false.
918		endif
919		endif
920	<
920	>
921		if (loop .eq. PREPAIR_LOOP) then
922		call do_preforce(nlocal, pot)
923		endif
924	<
924	>
925		enddo
926	<
926	>
927		!! Do timing
928		#ifdef PROFILE
929		call cpu_time(forceTimeFinal)
930		forceTime = forceTime + forceTimeFinal - forceTimeInitial
931		#endif
932	<
932	>
933		#ifdef IS_MPI
934		!!distribute forces
935	<
935	>
936		f_temp = 0.0_dp
937		call scatter(f_Row,f_temp,plan_atom_row_3d)
938		do i = 1,nlocal
939		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
940		end do
941	<
941	>
942		f_temp = 0.0_dp
943		call scatter(f_Col,f_temp,plan_atom_col_3d)
944		do i = 1,nlocal
945		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
946		end do
947	<
947	>
948		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
949		t_temp = 0.0_dp
950		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 953 | contains
953		end do
954		t_temp = 0.0_dp
955		call scatter(t_Col,t_temp,plan_atom_col_3d)
956	<
956	>
957		do i = 1,nlocal
958		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
959		end do
960		endif
961	<
961	>
962		if (do_pot) then
963		! scatter/gather pot_row into the members of my column
964		call scatter(pot_Row, pot_Temp, plan_atom_row)
965	<
965	>
966		! scatter/gather pot_local into all other procs
967		! add resultant to get total pot
968		do i = 1, nlocal
969		pot_local = pot_local + pot_Temp(i)
970		enddo
971	<
971	>
972		pot_Temp = 0.0_DP
973	<
973	>
974		call scatter(pot_Col, pot_Temp, plan_atom_col)
975		do i = 1, nlocal
976		pot_local = pot_local + pot_Temp(i)
977		enddo
978	<
978	>
979		endif
980		#endif
981	<
981	>
982		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
983	<
983	>
984		if (FF_uses_RF .and. SIM_uses_RF) then
985	<
985	>
986		#ifdef IS_MPI
987		call scatter(rf_Row,rf,plan_atom_row_3d)
988		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 990 | contains
990		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
991		end do
992		#endif
993	<
993	>
994		do i = 1, nLocal
995	<
995	>
996		rfpot = 0.0_DP
997		#ifdef IS_MPI
998		me_i = atid_row(i)
999		#else
1000		me_i = atid(i)
1001		#endif
1002	+	iHash = InteractionHash(me_i,me_j)
1003
1004	<	if (PropertyMap(me_i)%is_Dipole) then
1005	<
1004	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1005	>
1006		mu_i = getDipoleMoment(me_i)
1007	<
1007	>
1008		!! The reaction field needs to include a self contribution
1009		!! to the field:
1010		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1015 | contains
1015		pot_local = pot_local + rfpot
1016		#else
1017		pot = pot + rfpot
1018	<
1018	>
1019		#endif
1020	<	endif
1020	>	endif
1021		enddo
1022		endif
1023		endif
1024	<
1025	<
1024	>
1025	>
1026		#ifdef IS_MPI
1027	<
1027	>
1028		if (do_pot) then
1029		pot = pot + pot_local
1030		!! we assume the c code will do the allreduce to get the total potential
1031		!! we could do it right here if we needed to...
1032		endif
1033	<
1033	>
1034		if (do_stress) then
1035		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1036		mpi_comm_world,mpi_err)
1037		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1038		mpi_comm_world,mpi_err)
1039		endif
1040	<
1040	>
1041		#else
1042	<
1042	>
1043		if (do_stress) then
1044		tau = tau_Temp
1045		virial = virial_Temp
1046		endif
1047	<
1047	>
1048		#endif
1049	<
1049	>
1050		end subroutine do_force_loop
1051	<
1051	>
1052		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1053		eFrame, A, f, t, pot, vpair, fpair)
1054
#	Line 908 | Line 1065 | contains
1065		real ( kind = dp ), intent(inout) :: rijsq
1066		real ( kind = dp )                :: r
1067		real ( kind = dp ), intent(inout) :: d(3)
1068	+	real ( kind = dp ) :: ebalance
1069		integer :: me_i, me_j
1070
1071	+	integer :: iHash
1072	+
1073		r = sqrt(rijsq)
1074		vpair = 0.0d0
1075		fpair(1:3) = 0.0d0
#	Line 922 | Line 1082 | contains
1082		me_j = atid(j)
1083		#endif
1084
1085	<	!    write(*,*) i, j, me_i, me_j
1086	<
1087	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1088	<
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	<
1085	>	iHash = InteractionHash(me_i, me_j)
1086	>
1087	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1088	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1089		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
1090
1091	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1092	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1093	+	pot, eFrame, f, t, do_pot, corrMethod)
1094
1095	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1095	>	if (FF_uses_RF .and. SIM_uses_RF) then
1096
1097	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1098	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1099	<	pot, A, f, t, do_pot)
1097	>	! CHECK ME (RF needs to know about all electrostatic types)
1098	>	call accumulate_rf(i, j, r, eFrame, sw)
1099	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1100		endif
1101	<
1101	>
1102		endif
1103
1104	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1105	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	+	pot, A, f, t, do_pot)
1107	+	endif
1108
1109	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1110	<
1111	<	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	<
1109	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1110	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	>	pot, A, f, t, do_pot)
1112		endif
1113	+
1114	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1115	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1116	+	pot, A, f, t, do_pot)
1117	+	endif
1118
1119	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1120	<
1121	<	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	<
1119	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1120	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1121	>	!           pot, A, f, t, do_pot)
1122		endif
1123
1124	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1125	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1126	+	do_pot)
1127	+	endif
1128
1129	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1129	>	if ( iand(iHash, SHAPE_PAIR).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	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1135	<	if ( PropertyMap(me_i)%is_Shape .and. &
1136	<	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	<
1134	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1135	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1136	>	pot, A, f, t, do_pot)
1137		endif
1138
1139		end subroutine do_pair
#	Line 999 | Line 1141 | contains
1141		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1142		do_pot, do_stress, eFrame, A, f, t, pot)
1143
1144	<	real( kind = dp ) :: pot, sw
1145	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1146	<	real (kind=dp), dimension(9,nLocal) :: A
1147	<	real (kind=dp), dimension(3,nLocal) :: f
1148	<	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	<
1144	>	real( kind = dp ) :: pot, sw
1145	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1146	>	real (kind=dp), dimension(9,nLocal) :: A
1147	>	real (kind=dp), dimension(3,nLocal) :: f
1148	>	real (kind=dp), dimension(3,nLocal) :: t
1149
1150	<	r = sqrt(rijsq)
1151	<	if (SIM_uses_molecular_cutoffs) then
1152	<	rc = sqrt(rcijsq)
1153	<	else
1154	<	rc = r
1024	<	endif
1025	<
1150	>	logical, intent(inout) :: do_pot, do_stress
1151	>	integer, intent(in) :: i, j
1152	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1153	>	real ( kind = dp )                :: r, rc
1154	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1155
1156	+	integer :: me_i, me_j, iHash
1157	+
1158		#ifdef IS_MPI
1159	<	me_i = atid_row(i)
1160	<	me_j = atid_col(j)
1159	>	me_i = atid_row(i)
1160	>	me_j = atid_col(j)
1161		#else
1162	<	me_i = atid(i)
1163	<	me_j = atid(j)
1162	>	me_i = atid(i)
1163	>	me_j = atid(j)
1164		#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
1165
1166	<	q_group_Row = 0.0_dp
1167	<	q_group_Col = 0.0_dp
1168	<
1169	<	eFrame_Row = 0.0_dp
1170	<	eFrame_Col = 0.0_dp
1171	<
1172	<	A_Row = 0.0_dp
1173	<	A_Col = 0.0_dp
1174	<
1175	<	f_Row = 0.0_dp
1176	<	f_Col = 0.0_dp
1177	<	f_Temp = 0.0_dp
1178	<
1179	<	t_Row = 0.0_dp
1180	<	t_Col = 0.0_dp
1181	<	t_Temp = 0.0_dp
1182	<
1183	<	pot_Row = 0.0_dp
1184	<	pot_Col = 0.0_dp
1185	<	pot_Temp = 0.0_dp
1186	<
1187	<	rf_Row = 0.0_dp
1188	<	rf_Col = 0.0_dp
1189	<	rf_Temp = 0.0_dp
1190	<
1191	<	#endif
1192	<
1193	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1194	<	call clean_EAM()
1195	<	endif
1196	<
1197	<	rf = 0.0_dp
1198	<	tau_Temp = 0.0_dp
1199	<	virial_Temp = 0.0_dp
1200	<	end subroutine zero_work_arrays
1201	<
1202	<	function skipThisPair(atom1, atom2) result(skip_it)
1203	<	integer, intent(in) :: atom1
1204	<	integer, intent(in), optional :: atom2
1205	<	logical :: skip_it
1206	<	integer :: unique_id_1, unique_id_2
1207	<	integer :: me_i,me_j
1208	<	integer :: i
1209	<
1210	<	skip_it = .false.
1211	<
1212	<	!! there are a number of reasons to skip a pair or a particle
1213	<	!! mostly we do this to exclude atoms who are involved in short
1214	<	!! range interactions (bonds, bends, torsions), but we also need
1215	<	!! to exclude some overcounted interactions that result from
1216	<	!! the parallel decomposition
1217	<
1218	<	#ifdef IS_MPI
1219	<	!! in MPI, we have to look up the unique IDs for each atom
1220	<	unique_id_1 = AtomRowToGlobal(atom1)
1221	<	#else
1222	<	!! in the normal loop, the atom numbers are unique
1223	<	unique_id_1 = atom1
1224	<	#endif
1225	<
1226	<	!! We were called with only one atom, so just check the global exclude
1227	<	!! list for this atom
1228	<	if (.not. present(atom2)) then
1229	<	do i = 1, nExcludes_global
1230	<	if (excludesGlobal(i) == unique_id_1) then
1231	<	skip_it = .true.
1232	<	return
1233	<	end if
1234	<	end do
1235	<	return
1236	<	end if
1237	<
1238	<	#ifdef IS_MPI
1239	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1166	>	iHash = InteractionHash(me_i, me_j)
1167	>
1168	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1169	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1170	>	endif
1171	>
1172	>	end subroutine do_prepair
1173	>
1174	>
1175	>	subroutine do_preforce(nlocal,pot)
1176	>	integer :: nlocal
1177	>	real( kind = dp ) :: pot
1178	>
1179	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1180	>	call calc_EAM_preforce_Frho(nlocal,pot)
1181	>	endif
1182	>
1183	>
1184	>	end subroutine do_preforce
1185	>
1186	>
1187	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1188	>
1189	>	real (kind = dp), dimension(3) :: q_i
1190	>	real (kind = dp), dimension(3) :: q_j
1191	>	real ( kind = dp ), intent(out) :: r_sq
1192	>	real( kind = dp ) :: d(3), scaled(3)
1193	>	integer i
1194	>
1195	>	d(1:3) = q_j(1:3) - q_i(1:3)
1196	>
1197	>	! Wrap back into periodic box if necessary
1198	>	if ( SIM_uses_PBC ) then
1199	>
1200	>	if( .not.boxIsOrthorhombic ) then
1201	>	! calc the scaled coordinates.
1202	>
1203	>	scaled = matmul(HmatInv, d)
1204	>
1205	>	! wrap the scaled coordinates
1206	>
1207	>	scaled = scaled  - anint(scaled)
1208	>
1209	>
1210	>	! calc the wrapped real coordinates from the wrapped scaled
1211	>	! coordinates
1212	>
1213	>	d = matmul(Hmat,scaled)
1214	>
1215	>	else
1216	>	! calc the scaled coordinates.
1217	>
1218	>	do i = 1, 3
1219	>	scaled(i) = d(i) * HmatInv(i,i)
1220	>
1221	>	! wrap the scaled coordinates
1222	>
1223	>	scaled(i) = scaled(i) - anint(scaled(i))
1224	>
1225	>	! calc the wrapped real coordinates from the wrapped scaled
1226	>	! coordinates
1227	>
1228	>	d(i) = scaled(i)*Hmat(i,i)
1229	>	enddo
1230	>	endif
1231	>
1232	>	endif
1233	>
1234	>	r_sq = dot_product(d,d)
1235	>
1236	>	end subroutine get_interatomic_vector
1237	>
1238	>	subroutine zero_work_arrays()
1239	>
1240		#ifdef IS_MPI
1241	<	!! this situation should only arise in MPI simulations
1242	<	if (unique_id_1 == unique_id_2) then
1243	<	skip_it = .true.
1244	<	return
1245	<	end if
1246	<
1247	<	!! this prevents us from doing the pair on multiple processors
1248	<	if (unique_id_1 < unique_id_2) then
1249	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1250	<	skip_it = .true.
1251	<	return
1252	<	endif
1253	<	else
1254	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1255	<	skip_it = .true.
1256	<	return
1257	<	endif
1258	<	endif
1241	>
1242	>	q_Row = 0.0_dp
1243	>	q_Col = 0.0_dp
1244	>
1245	>	q_group_Row = 0.0_dp
1246	>	q_group_Col = 0.0_dp
1247	>
1248	>	eFrame_Row = 0.0_dp
1249	>	eFrame_Col = 0.0_dp
1250	>
1251	>	A_Row = 0.0_dp
1252	>	A_Col = 0.0_dp
1253	>
1254	>	f_Row = 0.0_dp
1255	>	f_Col = 0.0_dp
1256	>	f_Temp = 0.0_dp
1257	>
1258	>	t_Row = 0.0_dp
1259	>	t_Col = 0.0_dp
1260	>	t_Temp = 0.0_dp
1261	>
1262	>	pot_Row = 0.0_dp
1263	>	pot_Col = 0.0_dp
1264	>	pot_Temp = 0.0_dp
1265	>
1266	>	rf_Row = 0.0_dp
1267	>	rf_Col = 0.0_dp
1268	>	rf_Temp = 0.0_dp
1269	>
1270		#endif
1271	<
1272	<	!! the rest of these situations can happen in all simulations:
1273	<	do i = 1, nExcludes_global
1274	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1275	<	(excludesGlobal(i) == unique_id_2)) then
1276	<	skip_it = .true.
1277	<	return
1278	<	endif
1279	<	enddo
1280	<
1281	<	do i = 1, nSkipsForAtom(atom1)
1282	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1283	<	skip_it = .true.
1284	<	return
1285	<	endif
1286	<	end do
1287	<
1288	<	return
1289	<	end function skipThisPair
1290	<
1291	<	function FF_UsesDirectionalAtoms() result(doesit)
1292	<	logical :: doesit
1293	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1294	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1295	<	FF_uses_GayBerne .or. FF_uses_Shapes
1296	<	end function FF_UsesDirectionalAtoms
1297	<
1298	<	function FF_RequiresPrepairCalc() result(doesit)
1299	<	logical :: doesit
1300	<	doesit = FF_uses_EAM
1301	<	end function FF_RequiresPrepairCalc
1302	<
1303	<	function FF_RequiresPostpairCalc() result(doesit)
1304	<	logical :: doesit
1305	<	doesit = FF_uses_RF
1306	<	end function FF_RequiresPostpairCalc
1307	<
1271	>
1272	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1273	>	call clean_EAM()
1274	>	endif
1275	>
1276	>	rf = 0.0_dp
1277	>	tau_Temp = 0.0_dp
1278	>	virial_Temp = 0.0_dp
1279	>	end subroutine zero_work_arrays
1280	>
1281	>	function skipThisPair(atom1, atom2) result(skip_it)
1282	>	integer, intent(in) :: atom1
1283	>	integer, intent(in), optional :: atom2
1284	>	logical :: skip_it
1285	>	integer :: unique_id_1, unique_id_2
1286	>	integer :: me_i,me_j
1287	>	integer :: i
1288	>
1289	>	skip_it = .false.
1290	>
1291	>	!! there are a number of reasons to skip a pair or a particle
1292	>	!! mostly we do this to exclude atoms who are involved in short
1293	>	!! range interactions (bonds, bends, torsions), but we also need
1294	>	!! to exclude some overcounted interactions that result from
1295	>	!! the parallel decomposition
1296	>
1297	>	#ifdef IS_MPI
1298	>	!! in MPI, we have to look up the unique IDs for each atom
1299	>	unique_id_1 = AtomRowToGlobal(atom1)
1300	>	#else
1301	>	!! in the normal loop, the atom numbers are unique
1302	>	unique_id_1 = atom1
1303	>	#endif
1304	>
1305	>	!! We were called with only one atom, so just check the global exclude
1306	>	!! list for this atom
1307	>	if (.not. present(atom2)) then
1308	>	do i = 1, nExcludes_global
1309	>	if (excludesGlobal(i) == unique_id_1) then
1310	>	skip_it = .true.
1311	>	return
1312	>	end if
1313	>	end do
1314	>	return
1315	>	end if
1316	>
1317	>	#ifdef IS_MPI
1318	>	unique_id_2 = AtomColToGlobal(atom2)
1319	>	#else
1320	>	unique_id_2 = atom2
1321	>	#endif
1322	>
1323	>	#ifdef IS_MPI
1324	>	!! this situation should only arise in MPI simulations
1325	>	if (unique_id_1 == unique_id_2) then
1326	>	skip_it = .true.
1327	>	return
1328	>	end if
1329	>
1330	>	!! this prevents us from doing the pair on multiple processors
1331	>	if (unique_id_1 < unique_id_2) then
1332	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1333	>	skip_it = .true.
1334	>	return
1335	>	endif
1336	>	else
1337	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1338	>	skip_it = .true.
1339	>	return
1340	>	endif
1341	>	endif
1342	>	#endif
1343	>
1344	>	!! the rest of these situations can happen in all simulations:
1345	>	do i = 1, nExcludes_global
1346	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1347	>	(excludesGlobal(i) == unique_id_2)) then
1348	>	skip_it = .true.
1349	>	return
1350	>	endif
1351	>	enddo
1352	>
1353	>	do i = 1, nSkipsForAtom(atom1)
1354	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1355	>	skip_it = .true.
1356	>	return
1357	>	endif
1358	>	end do
1359	>
1360	>	return
1361	>	end function skipThisPair
1362	>
1363	>	function FF_UsesDirectionalAtoms() result(doesit)
1364	>	logical :: doesit
1365	>	doesit = FF_uses_DirectionalAtoms
1366	>	end function FF_UsesDirectionalAtoms
1367	>
1368	>	function FF_RequiresPrepairCalc() result(doesit)
1369	>	logical :: doesit
1370	>	doesit = FF_uses_EAM
1371	>	end function FF_RequiresPrepairCalc
1372	>
1373	>	function FF_RequiresPostpairCalc() result(doesit)
1374	>	logical :: doesit
1375	>	doesit = FF_uses_RF
1376	>	end function FF_RequiresPostpairCalc
1377	>
1378		#ifdef PROFILE
1379	<	function getforcetime() result(totalforcetime)
1380	<	real(kind=dp) :: totalforcetime
1381	<	totalforcetime = forcetime
1382	<	end function getforcetime
1379	>	function getforcetime() result(totalforcetime)
1380	>	real(kind=dp) :: totalforcetime
1381	>	totalforcetime = forcetime
1382	>	end function getforcetime
1383		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1384
1385	<	subroutine add_stress_tensor(dpair, fpair)
1386	<
1387	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1388	<
1389	<	! because the d vector is the rj - ri vector, and
1390	<	! because fx, fy, fz are the force on atom i, we need a
1391	<	! negative sign here:
1392	<
1393	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1394	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1395	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1396	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1397	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1398	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1399	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1400	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1401	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1402	<
1403	<	virial_Temp = virial_Temp + &
1404	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1405	<
1406	<	end subroutine add_stress_tensor
1407	<
1385	>	!! This cleans componets of force arrays belonging only to fortran
1386	>
1387	>	subroutine add_stress_tensor(dpair, fpair)
1388	>
1389	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1390	>
1391	>	! because the d vector is the rj - ri vector, and
1392	>	! because fx, fy, fz are the force on atom i, we need a
1393	>	! negative sign here:
1394	>
1395	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1396	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1397	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1398	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1399	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1400	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1401	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1402	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1403	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1404	>
1405	>	virial_Temp = virial_Temp + &
1406	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1407	>
1408	>	end subroutine add_stress_tensor
1409	>
1410		end module doForces

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