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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2129 by chrisfen, Mon Mar 21 20:51:10 2005 UTC vs.
Revision 2288 by chuckv, Wed Sep 7 22:44:48 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.12 2005-03-21 20:51:06 chrisfen Exp $, $Date: 2005-03-21 20:51:06 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $
48	>	!! @version $Id: doForces.F90,v 1.40 2005-09-07 22:44:48 chuckv Exp $, $Date: 2005-09-07 22:44:48 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $
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	>	integer :: nGroupsInRow
264	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
265	>	real(kind=dp) :: biggestAtypeCutoff
266	>
267	>	stat = 0
268	>	if (.not. haveInteractionHash) then
269	>	call createInteractionHash(myStatus)
270	>	if (myStatus .ne. 0) then
271	>	write(default_error, *) 'createInteractionHash failed in doForces!'
272	>	stat = -1
273	>	return
274	>	endif
275	>	endif
276	>	#ifdef IS_MPI
277	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
278	>	#endif
279	>	nAtypes = getSize(atypes)
280	>
281	>	do i = 1, nAtypes
282	>	if (SimHasAtype(i)) then
283	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
284	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
285	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
286	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
287	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
288	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
289	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
290	>
291	>	atypeMaxCutoff(i) = 0.0_dp
292	>	if (i_is_LJ) then
293	>	thisRcut = getSigma(i) * 2.5_dp
294	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	>	endif
296	>	if (i_is_Elect) then
297	>	thisRcut = defaultRcut
298	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	>	endif
300	>	if (i_is_Sticky) then
301	>	thisRcut = getStickyCut(i)
302	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	>	endif
304	>	if (i_is_StickyP) then
305	>	thisRcut = getStickyPowerCut(i)
306	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	>	endif
308	>	if (i_is_GB) then
309	>	thisRcut = getGayBerneCut(i)
310	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	>	endif
312	>	if (i_is_EAM) then
313	>	thisRcut = getEAMCut(i)
314	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	>	endif
316	>	if (i_is_Shape) then
317	>	thisRcut = getShapeCut(i)
318	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319	>	endif
320	>
321	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
322	>	biggestAtypeCutoff = atypeMaxCutoff(i)
323	>	endif
324	>	endif
325	>	enddo
326	>
327	>	nGroupTypes = 0
328	>
329	>	istart = 1
330	>	#ifdef IS_MPI
331	>	iend = nGroupsInRow
332	>	#else
333	>	iend = nGroups
334	>	#endif
335	>
336	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
337	>	if(.not.allocated(groupToGtype)) then
338	>	allocate(groupToGtype(iend))
339	>	allocate(groupMaxCutoff(iend))
340	>	allocate(gtypeMaxCutoff(iend))
341	>	endif
342	>	!! first we do a single loop over the cutoff groups to find the
343	>	!! largest cutoff for any atypes present in this group.  We also
344	>	!! create gtypes at this point.
345	>
346	>	tol = 1.0d-6
347	>
348	>	do i = istart, iend
349	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
350	>	groupMaxCutoff(i) = 0.0_dp
351	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
352	>	atom1 = groupListRow(ia)
353	>	#ifdef IS_MPI
354	>	me_i = atid_row(atom1)
355	>	#else
356	>	me_i = atid(atom1)
357	>	#endif
358	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
359	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
360	>	endif
361	>	enddo
362	>
363	>	if (nGroupTypes.eq.0) then
364	>	nGroupTypes = nGroupTypes + 1
365	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
366	>	groupToGtype(i) = nGroupTypes
367	>	else
368	>	GtypeFound = .false.
369	>	do g = 1, nGroupTypes
370	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
371	>	groupToGtype(i) = g
372	>	GtypeFound = .true.
373	>	endif
374	>	enddo
375	>	if (.not.GtypeFound) then
376	>	nGroupTypes = nGroupTypes + 1
377	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
378	>	groupToGtype(i) = nGroupTypes
379	>	endif
380	>	endif
381	>	enddo
382	>
383	>	!! allocate the gtypeCutoffMap here.
384	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
385	>	!! then we do a double loop over all the group TYPES to find the cutoff
386	>	!! map between groups of two types
387	>
388	>	do i = 1, nGroupTypes
389	>	do j = 1, nGroupTypes
390	>
391	>	select case(cutoffPolicy)
392	>	case(TRADITIONAL_CUTOFF_POLICY)
393	>	thisRcut = maxval(gtypeMaxCutoff)
394	>	case(MIX_CUTOFF_POLICY)
395	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
396	>	case(MAX_CUTOFF_POLICY)
397	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
398	>	case default
399	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
400	>	return
401	>	end select
402	>	gtypeCutoffMap(i,j)%rcut = thisRcut
403	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
404	>	skin = defaultRlist - defaultRcut
405	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
406	>
407	>	enddo
408	>	enddo
409	>
410	>	haveGtypeCutoffMap = .true.
411	>
412	>	end subroutine createGtypeCutoffMap
413	>
414	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
415	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
416	>	integer, intent(in) :: cutPolicy
417	>
418	>	defaultRcut = defRcut
419	>	defaultRsw = defRsw
420	>	defaultRlist = defRlist
421	>	cutoffPolicy = cutPolicy
422	>	end subroutine setDefaultCutoffs
423	>
424	>	subroutine setCutoffPolicy(cutPolicy)
425
426	+	integer, intent(in) :: cutPolicy
427	+	cutoffPolicy = cutPolicy
428	+	call createGtypeCutoffMap()
429	+
430	+	end subroutine setCutoffPolicy
431	+
432	+
433		subroutine setSimVariables()
434		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()
435		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
436		SIM_uses_RF = SimUsesRF()
437		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
438		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 449 | contains
449		integer :: myStatus
450
451		error = 0
244	–
245	–	if (.not. havePropertyMap) then
452
453	<	myStatus = 0
453	>	if (.not. haveInteractionHash) then
454	>	myStatus = 0
455	>	call createInteractionHash(myStatus)
456	>	if (myStatus .ne. 0) then
457	>	write(default_error, *) 'createInteractionHash failed in doForces!'
458	>	error = -1
459	>	return
460	>	endif
461	>	endif
462
463	<	call createPropertyMap(myStatus)
464	<
463	>	if (.not. haveGtypeCutoffMap) then
464	>	myStatus = 0
465	>	call createGtypeCutoffMap(myStatus)
466		if (myStatus .ne. 0) then
467	<	write(default_error, *) 'createPropertyMap failed in doForces!'
467	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
468		error = -1
469		return
470		endif
#	Line 259 | Line 474 | contains
474		call setSimVariables()
475		endif
476
477	<	if (.not. haveRlist) then
478	<	write(default_error, *) 'rList has not been set in doForces!'
479	<	error = -1
480	<	return
481	<	endif
477	>	!  if (.not. haveRlist) then
478	>	!     write(default_error, *) 'rList has not been set in doForces!'
479	>	!     error = -1
480	>	!     return
481	>	!  endif
482
483		if (.not. haveNeighborList) then
484		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 501 | contains
501		#endif
502		return
503		end subroutine doReadyCheck
289	–
504
291	–	subroutine init_FF(use_RF_c, thisStat)
505
506	<	logical, intent(in) :: use_RF_c
506	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
507
508	+	logical, intent(in) :: use_RF
509	+	logical, intent(in) :: use_UW
510	+	logical, intent(in) :: use_DW
511		integer, intent(out) :: thisStat
512		integer :: my_status, nMatches
513	+	integer :: corrMethod
514		integer, pointer :: MatchList(:) => null()
515		real(kind=dp) :: rcut, rrf, rt, dielect
516
#	Line 301 | Line 518 | contains
518		thisStat = 0
519
520		!! Fortran's version of a cast:
521	<	FF_uses_RF = use_RF_c
521	>	FF_uses_RF = use_RF
522	>
523	>	!! set the electrostatic correction method
524	>	if (use_UW) then
525	>	corrMethod = 1
526	>	elseif (use_DW) then
527	>	corrMethod = 2
528	>	else
529	>	corrMethod = 0
530	>	endif
531
532		!! init_FF is called *after* all of the atom types have been
533		!! defined in atype_module using the new_atype subroutine.
534		!!
535		!! this will scan through the known atypes and figure out what
536		!! interactions are used by the force field.
537	<
537	>
538		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
539		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
540		FF_uses_GayBerne = .false.
541		FF_uses_EAM = .false.
542	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
542	>
543		call getMatchingElementList(atypes, "is_Directional", .true., &
544		nMatches, MatchList)
545		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
546
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	–
547		call getMatchingElementList(atypes, "is_Dipole", .true., &
548		nMatches, MatchList)
549	<	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
549	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
550
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	–
551		call getMatchingElementList(atypes, "is_GayBerne", .true., &
552		nMatches, MatchList)
553	<	if (nMatches .gt. 0) then
554	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
553	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
554	>
555		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
556		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
557
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
558
388	–	!! Assume sanity (for the sake of argument)
559		haveSaneForceField = .true.
560	<
560	>
561		!! check to make sure the FF_uses_RF setting makes sense
562	<
563	<	if (FF_uses_dipoles) then
562	>
563	>	if (FF_uses_Dipoles) then
564		if (FF_uses_RF) then
565		dielect = getDielect()
566		call initialize_rf(dielect)
#	Line 402 | Line 572 | contains
572		haveSaneForceField = .false.
573		return
574		endif
575	<	endif
575	>	endif
576
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	–
577		if (FF_uses_EAM) then
578	<	call init_EAM_FF(my_status)
578	>	call init_EAM_FF(my_status)
579		if (my_status /= 0) then
580		write(default_error, *) "init_EAM_FF returned a bad status"
581		thisStat = -1
#	Line 433 | Line 593 | contains
593		endif
594		endif
595
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
596		if (.not. haveNeighborList) then
597		!! Create neighbor lists
598		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 602 | contains
602		return
603		endif
604		haveNeighborList = .true.
605	<	endif
606	<
605	>	endif
606	>
607		end subroutine init_FF
451	–
608
609	+
610		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
611		!------------------------------------------------------------->
612		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 656 | contains
656		integer :: localError
657		integer :: propPack_i, propPack_j
658		integer :: loopStart, loopEnd, loop
659	<
659	>	integer :: iHash
660		real(kind=dp) :: listSkin = 1.0
661	<
661	>
662		!! initialize local variables
663	<
663	>
664		#ifdef IS_MPI
665		pot_local = 0.0_dp
666		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 670 | contains
670		#else
671		natoms = nlocal
672		#endif
673	<
673	>
674		call doReadyCheck(localError)
675		if ( localError .ne. 0 ) then
676		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 678 | contains
678		return
679		end if
680		call zero_work_arrays()
681	<
681	>
682		do_pot = do_pot_c
683		do_stress = do_stress_c
684	<
684	>
685		! Gather all information needed by all force loops:
686	<
686	>
687		#ifdef IS_MPI
688	<
688	>
689		call gather(q, q_Row, plan_atom_row_3d)
690		call gather(q, q_Col, plan_atom_col_3d)
691
692		call gather(q_group, q_group_Row, plan_group_row_3d)
693		call gather(q_group, q_group_Col, plan_group_col_3d)
694	<
694	>
695		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
696		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
697		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
698	<
698	>
699		call gather(A, A_Row, plan_atom_row_rotation)
700		call gather(A, A_Col, plan_atom_col_rotation)
701		endif
702	<
702	>
703		#endif
704	<
704	>
705		!! Begin force loop timing:
706		#ifdef PROFILE
707		call cpu_time(forceTimeInitial)
708		nloops = nloops + 1
709		#endif
710	<
710	>
711		loopEnd = PAIR_LOOP
712		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
713		loopStart = PREPAIR_LOOP
#	Line 565 | Line 722 | contains
722		if (loop .eq. loopStart) then
723		#ifdef IS_MPI
724		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
725	<	update_nlist)
725	>	update_nlist)
726		#else
727		call checkNeighborList(nGroups, q_group, listSkin, &
728	<	update_nlist)
728	>	update_nlist)
729		#endif
730		endif
731	<
731	>
732		if (update_nlist) then
733		!! save current configuration and construct neighbor list
734		#ifdef IS_MPI
#	Line 582 | Line 739 | contains
739		neighborListSize = size(list)
740		nlist = 0
741		endif
742	<
742	>
743		istart = 1
744		#ifdef IS_MPI
745		iend = nGroupsInRow
#	Line 592 | Line 749 | contains
749		outer: do i = istart, iend
750
751		if (update_nlist) point(i) = nlist + 1
752	<
752	>
753		n_in_i = groupStartRow(i+1) - groupStartRow(i)
754	<
754	>
755		if (update_nlist) then
756		#ifdef IS_MPI
757		jstart = 1
#	Line 609 | Line 766 | contains
766		! make sure group i has neighbors
767		if (jstart .gt. jend) cycle outer
768		endif
769	<
769	>
770		do jnab = jstart, jend
771		if (update_nlist) then
772		j = jnab
#	Line 618 | Line 775 | contains
775		endif
776
777		#ifdef IS_MPI
778	+	me_j = atid_col(j)
779		call get_interatomic_vector(q_group_Row(:,i), &
780		q_group_Col(:,j), d_grp, rgrpsq)
781		#else
782	+	me_j = atid(j)
783		call get_interatomic_vector(q_group(:,i), &
784		q_group(:,j), d_grp, rgrpsq)
785		#endif
786
787	<	if (rgrpsq < rlistsq) then
787	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
788		if (update_nlist) then
789		nlist = nlist + 1
790	<
790	>
791		if (nlist > neighborListSize) then
792		#ifdef IS_MPI
793		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 801 | contains
801		end if
802		neighborListSize = size(list)
803		endif
804	<
804	>
805		list(nlist) = j
806		endif
807	<
807	>
808		if (loop .eq. PAIR_LOOP) then
809		vij = 0.0d0
810		fij(1:3) = 0.0d0
811		endif
812	<
812	>
813		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
814		in_switching_region)
815	<
815	>
816		n_in_j = groupStartCol(j+1) - groupStartCol(j)
817	<
817	>
818		do ia = groupStartRow(i), groupStartRow(i+1)-1
819	<
819	>
820		atom1 = groupListRow(ia)
821	<
821	>
822		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
823	<
823	>
824		atom2 = groupListCol(jb)
825	<
825	>
826		if (skipThisPair(atom1, atom2)) cycle inner
827
828		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 864 | contains
864		endif
865		enddo inner
866		enddo
867	<
867	>
868		if (loop .eq. PAIR_LOOP) then
869		if (in_switching_region) then
870		swderiv = vij*dswdr/rgrp
871		fij(1) = fij(1) + swderiv*d_grp(1)
872		fij(2) = fij(2) + swderiv*d_grp(2)
873		fij(3) = fij(3) + swderiv*d_grp(3)
874	<
874	>
875		do ia=groupStartRow(i), groupStartRow(i+1)-1
876		atom1=groupListRow(ia)
877		mf = mfactRow(atom1)
#	Line 726 | Line 885 | contains
885		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
886		#endif
887		enddo
888	<
888	>
889		do jb=groupStartCol(j), groupStartCol(j+1)-1
890		atom2=groupListCol(jb)
891		mf = mfactCol(atom2)
#	Line 741 | Line 900 | contains
900		#endif
901		enddo
902		endif
903	<
903	>
904		if (do_stress) call add_stress_tensor(d_grp, fij)
905		endif
906		end if
907		enddo
908		enddo outer
909	<
909	>
910		if (update_nlist) then
911		#ifdef IS_MPI
912		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 920 | contains
920		update_nlist = .false.
921		endif
922		endif
923	<
923	>
924		if (loop .eq. PREPAIR_LOOP) then
925		call do_preforce(nlocal, pot)
926		endif
927	<
927	>
928		enddo
929	<
929	>
930		!! Do timing
931		#ifdef PROFILE
932		call cpu_time(forceTimeFinal)
933		forceTime = forceTime + forceTimeFinal - forceTimeInitial
934		#endif
935	<
935	>
936		#ifdef IS_MPI
937		!!distribute forces
938	<
938	>
939		f_temp = 0.0_dp
940		call scatter(f_Row,f_temp,plan_atom_row_3d)
941		do i = 1,nlocal
942		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
943		end do
944	<
944	>
945		f_temp = 0.0_dp
946		call scatter(f_Col,f_temp,plan_atom_col_3d)
947		do i = 1,nlocal
948		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
949		end do
950	<
950	>
951		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
952		t_temp = 0.0_dp
953		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 956 | contains
956		end do
957		t_temp = 0.0_dp
958		call scatter(t_Col,t_temp,plan_atom_col_3d)
959	<
959	>
960		do i = 1,nlocal
961		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
962		end do
963		endif
964	<
964	>
965		if (do_pot) then
966		! scatter/gather pot_row into the members of my column
967		call scatter(pot_Row, pot_Temp, plan_atom_row)
968	<
968	>
969		! scatter/gather pot_local into all other procs
970		! add resultant to get total pot
971		do i = 1, nlocal
972		pot_local = pot_local + pot_Temp(i)
973		enddo
974	<
974	>
975		pot_Temp = 0.0_DP
976	<
976	>
977		call scatter(pot_Col, pot_Temp, plan_atom_col)
978		do i = 1, nlocal
979		pot_local = pot_local + pot_Temp(i)
980		enddo
981	<
981	>
982		endif
983		#endif
984	<
984	>
985		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
986	<
986	>
987		if (FF_uses_RF .and. SIM_uses_RF) then
988	<
988	>
989		#ifdef IS_MPI
990		call scatter(rf_Row,rf,plan_atom_row_3d)
991		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 993 | contains
993		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
994		end do
995		#endif
996	<
996	>
997		do i = 1, nLocal
998	<
998	>
999		rfpot = 0.0_DP
1000		#ifdef IS_MPI
1001		me_i = atid_row(i)
1002		#else
1003		me_i = atid(i)
1004		#endif
1005	+	iHash = InteractionHash(me_i,me_j)
1006
1007	<	if (PropertyMap(me_i)%is_Dipole) then
1008	<
1007	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1008	>
1009		mu_i = getDipoleMoment(me_i)
1010	<
1010	>
1011		!! The reaction field needs to include a self contribution
1012		!! to the field:
1013		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1018 | contains
1018		pot_local = pot_local + rfpot
1019		#else
1020		pot = pot + rfpot
1021	<
1021	>
1022		#endif
1023	<	endif
1023	>	endif
1024		enddo
1025		endif
1026		endif
1027	<
1028	<
1027	>
1028	>
1029		#ifdef IS_MPI
1030	<
1030	>
1031		if (do_pot) then
1032		pot = pot + pot_local
1033		!! we assume the c code will do the allreduce to get the total potential
1034		!! we could do it right here if we needed to...
1035		endif
1036	<
1036	>
1037		if (do_stress) then
1038		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1039		mpi_comm_world,mpi_err)
1040		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1041		mpi_comm_world,mpi_err)
1042		endif
1043	<
1043	>
1044		#else
1045	<
1045	>
1046		if (do_stress) then
1047		tau = tau_Temp
1048		virial = virial_Temp
1049		endif
1050	<
1050	>
1051		#endif
1052	<
1052	>
1053		end subroutine do_force_loop
1054	<
1054	>
1055		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1056		eFrame, A, f, t, pot, vpair, fpair)
1057
#	Line 908 | Line 1068 | contains
1068		real ( kind = dp ), intent(inout) :: rijsq
1069		real ( kind = dp )                :: r
1070		real ( kind = dp ), intent(inout) :: d(3)
1071	+	real ( kind = dp ) :: ebalance
1072		integer :: me_i, me_j
1073
1074	+	integer :: iHash
1075	+
1076		r = sqrt(rijsq)
1077		vpair = 0.0d0
1078		fpair(1:3) = 0.0d0
#	Line 922 | Line 1085 | contains
1085		me_j = atid(j)
1086		#endif
1087
1088	<	!    write(*,*) i, j, me_i, me_j
1089	<
1090	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1091	<
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	<
1088	>	iHash = InteractionHash(me_i, me_j)
1089	>
1090	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1091	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1092		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
1093
1094	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1095	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1096	+	pot, eFrame, f, t, do_pot, corrMethod)
1097
1098	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1098	>	if (FF_uses_RF .and. SIM_uses_RF) then
1099
1100	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1101	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	<	pot, A, f, t, do_pot)
1100	>	! CHECK ME (RF needs to know about all electrostatic types)
1101	>	call accumulate_rf(i, j, r, eFrame, sw)
1102	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1103		endif
1104	<
1104	>
1105		endif
1106
1107	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1108	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1109	+	pot, A, f, t, do_pot)
1110	+	endif
1111
1112	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1113	<
1114	<	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	<
1112	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1113	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1114	>	pot, A, f, t, do_pot)
1115		endif
1116	+
1117	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1118	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1119	+	pot, A, f, t, do_pot)
1120	+	endif
1121
1122	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1123	<
1124	<	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	<
1122	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1123	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1124	>	!           pot, A, f, t, do_pot)
1125		endif
1126
1127	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1128	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1129	+	do_pot)
1130	+	endif
1131
1132	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1132	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1133	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1134	>	pot, A, f, t, do_pot)
1135	>	endif
1136
1137	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1138	<	if ( PropertyMap(me_i)%is_Shape .and. &
1139	<	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	<
1137	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1138	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1139	>	pot, A, f, t, do_pot)
1140		endif
1141
1142		end subroutine do_pair
#	Line 999 | Line 1144 | contains
1144		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1145		do_pot, do_stress, eFrame, A, f, t, pot)
1146
1147	<	real( kind = dp ) :: pot, sw
1148	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1149	<	real (kind=dp), dimension(9,nLocal) :: A
1150	<	real (kind=dp), dimension(3,nLocal) :: f
1151	<	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	<
1147	>	real( kind = dp ) :: pot, sw
1148	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1149	>	real (kind=dp), dimension(9,nLocal) :: A
1150	>	real (kind=dp), dimension(3,nLocal) :: f
1151	>	real (kind=dp), dimension(3,nLocal) :: t
1152
1153	<	r = sqrt(rijsq)
1154	<	if (SIM_uses_molecular_cutoffs) then
1155	<	rc = sqrt(rcijsq)
1156	<	else
1157	<	rc = r
1024	<	endif
1025	<
1153	>	logical, intent(inout) :: do_pot, do_stress
1154	>	integer, intent(in) :: i, j
1155	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1156	>	real ( kind = dp )                :: r, rc
1157	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1158
1159	+	integer :: me_i, me_j, iHash
1160	+
1161		#ifdef IS_MPI
1162	<	me_i = atid_row(i)
1163	<	me_j = atid_col(j)
1162	>	me_i = atid_row(i)
1163	>	me_j = atid_col(j)
1164		#else
1165	<	me_i = atid(i)
1166	<	me_j = atid(j)
1165	>	me_i = atid(i)
1166	>	me_j = atid(j)
1167		#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
1168
1169	<	q_group_Row = 0.0_dp
1170	<	q_group_Col = 0.0_dp
1171	<
1172	<	eFrame_Row = 0.0_dp
1173	<	eFrame_Col = 0.0_dp
1174	<
1175	<	A_Row = 0.0_dp
1176	<	A_Col = 0.0_dp
1177	<
1178	<	f_Row = 0.0_dp
1179	<	f_Col = 0.0_dp
1180	<	f_Temp = 0.0_dp
1181	<
1182	<	t_Row = 0.0_dp
1183	<	t_Col = 0.0_dp
1184	<	t_Temp = 0.0_dp
1185	<
1186	<	pot_Row = 0.0_dp
1187	<	pot_Col = 0.0_dp
1188	<	pot_Temp = 0.0_dp
1189	<
1190	<	rf_Row = 0.0_dp
1191	<	rf_Col = 0.0_dp
1192	<	rf_Temp = 0.0_dp
1193	<
1194	<	#endif
1195	<
1196	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1197	<	call clean_EAM()
1198	<	endif
1199	<
1200	<	rf = 0.0_dp
1201	<	tau_Temp = 0.0_dp
1202	<	virial_Temp = 0.0_dp
1203	<	end subroutine zero_work_arrays
1204	<
1205	<	function skipThisPair(atom1, atom2) result(skip_it)
1206	<	integer, intent(in) :: atom1
1207	<	integer, intent(in), optional :: atom2
1208	<	logical :: skip_it
1209	<	integer :: unique_id_1, unique_id_2
1210	<	integer :: me_i,me_j
1211	<	integer :: i
1212	<
1213	<	skip_it = .false.
1214	<
1215	<	!! there are a number of reasons to skip a pair or a particle
1216	<	!! mostly we do this to exclude atoms who are involved in short
1217	<	!! range interactions (bonds, bends, torsions), but we also need
1218	<	!! to exclude some overcounted interactions that result from
1219	<	!! the parallel decomposition
1220	<
1221	<	#ifdef IS_MPI
1222	<	!! in MPI, we have to look up the unique IDs for each atom
1223	<	unique_id_1 = AtomRowToGlobal(atom1)
1224	<	#else
1225	<	!! in the normal loop, the atom numbers are unique
1226	<	unique_id_1 = atom1
1227	<	#endif
1228	<
1229	<	!! We were called with only one atom, so just check the global exclude
1230	<	!! list for this atom
1231	<	if (.not. present(atom2)) then
1232	<	do i = 1, nExcludes_global
1233	<	if (excludesGlobal(i) == unique_id_1) then
1234	<	skip_it = .true.
1235	<	return
1236	<	end if
1237	<	end do
1238	<	return
1239	<	end if
1240	<
1241	<	#ifdef IS_MPI
1242	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1169	>	iHash = InteractionHash(me_i, me_j)
1170	>
1171	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1172	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1173	>	endif
1174	>
1175	>	end subroutine do_prepair
1176	>
1177	>
1178	>	subroutine do_preforce(nlocal,pot)
1179	>	integer :: nlocal
1180	>	real( kind = dp ) :: pot
1181	>
1182	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1183	>	call calc_EAM_preforce_Frho(nlocal,pot)
1184	>	endif
1185	>
1186	>
1187	>	end subroutine do_preforce
1188	>
1189	>
1190	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1191	>
1192	>	real (kind = dp), dimension(3) :: q_i
1193	>	real (kind = dp), dimension(3) :: q_j
1194	>	real ( kind = dp ), intent(out) :: r_sq
1195	>	real( kind = dp ) :: d(3), scaled(3)
1196	>	integer i
1197	>
1198	>	d(1:3) = q_j(1:3) - q_i(1:3)
1199	>
1200	>	! Wrap back into periodic box if necessary
1201	>	if ( SIM_uses_PBC ) then
1202	>
1203	>	if( .not.boxIsOrthorhombic ) then
1204	>	! calc the scaled coordinates.
1205	>
1206	>	scaled = matmul(HmatInv, d)
1207	>
1208	>	! wrap the scaled coordinates
1209	>
1210	>	scaled = scaled  - anint(scaled)
1211	>
1212	>
1213	>	! calc the wrapped real coordinates from the wrapped scaled
1214	>	! coordinates
1215	>
1216	>	d = matmul(Hmat,scaled)
1217	>
1218	>	else
1219	>	! calc the scaled coordinates.
1220	>
1221	>	do i = 1, 3
1222	>	scaled(i) = d(i) * HmatInv(i,i)
1223	>
1224	>	! wrap the scaled coordinates
1225	>
1226	>	scaled(i) = scaled(i) - anint(scaled(i))
1227	>
1228	>	! calc the wrapped real coordinates from the wrapped scaled
1229	>	! coordinates
1230	>
1231	>	d(i) = scaled(i)*Hmat(i,i)
1232	>	enddo
1233	>	endif
1234	>
1235	>	endif
1236	>
1237	>	r_sq = dot_product(d,d)
1238	>
1239	>	end subroutine get_interatomic_vector
1240	>
1241	>	subroutine zero_work_arrays()
1242	>
1243		#ifdef IS_MPI
1244	<	!! this situation should only arise in MPI simulations
1245	<	if (unique_id_1 == unique_id_2) then
1246	<	skip_it = .true.
1247	<	return
1248	<	end if
1249	<
1250	<	!! this prevents us from doing the pair on multiple processors
1251	<	if (unique_id_1 < unique_id_2) then
1252	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1253	<	skip_it = .true.
1254	<	return
1255	<	endif
1256	<	else
1257	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1258	<	skip_it = .true.
1259	<	return
1260	<	endif
1261	<	endif
1244	>
1245	>	q_Row = 0.0_dp
1246	>	q_Col = 0.0_dp
1247	>
1248	>	q_group_Row = 0.0_dp
1249	>	q_group_Col = 0.0_dp
1250	>
1251	>	eFrame_Row = 0.0_dp
1252	>	eFrame_Col = 0.0_dp
1253	>
1254	>	A_Row = 0.0_dp
1255	>	A_Col = 0.0_dp
1256	>
1257	>	f_Row = 0.0_dp
1258	>	f_Col = 0.0_dp
1259	>	f_Temp = 0.0_dp
1260	>
1261	>	t_Row = 0.0_dp
1262	>	t_Col = 0.0_dp
1263	>	t_Temp = 0.0_dp
1264	>
1265	>	pot_Row = 0.0_dp
1266	>	pot_Col = 0.0_dp
1267	>	pot_Temp = 0.0_dp
1268	>
1269	>	rf_Row = 0.0_dp
1270	>	rf_Col = 0.0_dp
1271	>	rf_Temp = 0.0_dp
1272	>
1273		#endif
1274	<
1275	<	!! the rest of these situations can happen in all simulations:
1276	<	do i = 1, nExcludes_global
1277	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1278	<	(excludesGlobal(i) == unique_id_2)) then
1279	<	skip_it = .true.
1280	<	return
1281	<	endif
1282	<	enddo
1283	<
1284	<	do i = 1, nSkipsForAtom(atom1)
1285	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1286	<	skip_it = .true.
1287	<	return
1288	<	endif
1289	<	end do
1290	<
1291	<	return
1292	<	end function skipThisPair
1293	<
1294	<	function FF_UsesDirectionalAtoms() result(doesit)
1295	<	logical :: doesit
1296	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1297	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1298	<	FF_uses_GayBerne .or. FF_uses_Shapes
1299	<	end function FF_UsesDirectionalAtoms
1300	<
1301	<	function FF_RequiresPrepairCalc() result(doesit)
1302	<	logical :: doesit
1303	<	doesit = FF_uses_EAM
1304	<	end function FF_RequiresPrepairCalc
1305	<
1306	<	function FF_RequiresPostpairCalc() result(doesit)
1307	<	logical :: doesit
1308	<	doesit = FF_uses_RF
1309	<	end function FF_RequiresPostpairCalc
1310	<
1274	>
1275	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1276	>	call clean_EAM()
1277	>	endif
1278	>
1279	>	rf = 0.0_dp
1280	>	tau_Temp = 0.0_dp
1281	>	virial_Temp = 0.0_dp
1282	>	end subroutine zero_work_arrays
1283	>
1284	>	function skipThisPair(atom1, atom2) result(skip_it)
1285	>	integer, intent(in) :: atom1
1286	>	integer, intent(in), optional :: atom2
1287	>	logical :: skip_it
1288	>	integer :: unique_id_1, unique_id_2
1289	>	integer :: me_i,me_j
1290	>	integer :: i
1291	>
1292	>	skip_it = .false.
1293	>
1294	>	!! there are a number of reasons to skip a pair or a particle
1295	>	!! mostly we do this to exclude atoms who are involved in short
1296	>	!! range interactions (bonds, bends, torsions), but we also need
1297	>	!! to exclude some overcounted interactions that result from
1298	>	!! the parallel decomposition
1299	>
1300	>	#ifdef IS_MPI
1301	>	!! in MPI, we have to look up the unique IDs for each atom
1302	>	unique_id_1 = AtomRowToGlobal(atom1)
1303	>	#else
1304	>	!! in the normal loop, the atom numbers are unique
1305	>	unique_id_1 = atom1
1306	>	#endif
1307	>
1308	>	!! We were called with only one atom, so just check the global exclude
1309	>	!! list for this atom
1310	>	if (.not. present(atom2)) then
1311	>	do i = 1, nExcludes_global
1312	>	if (excludesGlobal(i) == unique_id_1) then
1313	>	skip_it = .true.
1314	>	return
1315	>	end if
1316	>	end do
1317	>	return
1318	>	end if
1319	>
1320	>	#ifdef IS_MPI
1321	>	unique_id_2 = AtomColToGlobal(atom2)
1322	>	#else
1323	>	unique_id_2 = atom2
1324	>	#endif
1325	>
1326	>	#ifdef IS_MPI
1327	>	!! this situation should only arise in MPI simulations
1328	>	if (unique_id_1 == unique_id_2) then
1329	>	skip_it = .true.
1330	>	return
1331	>	end if
1332	>
1333	>	!! this prevents us from doing the pair on multiple processors
1334	>	if (unique_id_1 < unique_id_2) then
1335	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1336	>	skip_it = .true.
1337	>	return
1338	>	endif
1339	>	else
1340	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1341	>	skip_it = .true.
1342	>	return
1343	>	endif
1344	>	endif
1345	>	#endif
1346	>
1347	>	!! the rest of these situations can happen in all simulations:
1348	>	do i = 1, nExcludes_global
1349	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1350	>	(excludesGlobal(i) == unique_id_2)) then
1351	>	skip_it = .true.
1352	>	return
1353	>	endif
1354	>	enddo
1355	>
1356	>	do i = 1, nSkipsForAtom(atom1)
1357	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1358	>	skip_it = .true.
1359	>	return
1360	>	endif
1361	>	end do
1362	>
1363	>	return
1364	>	end function skipThisPair
1365	>
1366	>	function FF_UsesDirectionalAtoms() result(doesit)
1367	>	logical :: doesit
1368	>	doesit = FF_uses_DirectionalAtoms
1369	>	end function FF_UsesDirectionalAtoms
1370	>
1371	>	function FF_RequiresPrepairCalc() result(doesit)
1372	>	logical :: doesit
1373	>	doesit = FF_uses_EAM
1374	>	end function FF_RequiresPrepairCalc
1375	>
1376	>	function FF_RequiresPostpairCalc() result(doesit)
1377	>	logical :: doesit
1378	>	doesit = FF_uses_RF
1379	>	end function FF_RequiresPostpairCalc
1380	>
1381		#ifdef PROFILE
1382	<	function getforcetime() result(totalforcetime)
1383	<	real(kind=dp) :: totalforcetime
1384	<	totalforcetime = forcetime
1385	<	end function getforcetime
1382	>	function getforcetime() result(totalforcetime)
1383	>	real(kind=dp) :: totalforcetime
1384	>	totalforcetime = forcetime
1385	>	end function getforcetime
1386		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1387
1388	<	subroutine add_stress_tensor(dpair, fpair)
1389	<
1390	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1391	<
1392	<	! because the d vector is the rj - ri vector, and
1393	<	! because fx, fy, fz are the force on atom i, we need a
1394	<	! negative sign here:
1395	<
1396	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1397	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1398	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1399	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1400	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1401	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1402	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1403	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1404	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1405	<
1406	<	virial_Temp = virial_Temp + &
1407	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1408	<
1409	<	end subroutine add_stress_tensor
1410	<
1388	>	!! This cleans componets of force arrays belonging only to fortran
1389	>
1390	>	subroutine add_stress_tensor(dpair, fpair)
1391	>
1392	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1393	>
1394	>	! because the d vector is the rj - ri vector, and
1395	>	! because fx, fy, fz are the force on atom i, we need a
1396	>	! negative sign here:
1397	>
1398	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1399	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1400	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1401	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1402	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1403	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1404	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1405	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1406	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1407	>
1408	>	virial_Temp = virial_Temp + &
1409	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1410	>
1411	>	end subroutine add_stress_tensor
1412	>
1413		end module doForces

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