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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2280 by gezelter, Thu Sep 1 20:17:55 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 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $
49
50
51		module doForces
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
80	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveRlist = .false.
89	>
90		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
91		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
92		logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
94		logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
98		logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: corrMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 125 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
128	+	integer, dimension(:), allocatable :: groupToGtype
129	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
130	+	type ::gtypeCutoffs
131	+	real(kind=dp) :: rcut
132	+	real(kind=dp) :: rcutsq
133	+	real(kind=dp) :: rlistsq
134	+	end type gtypeCutoffs
135	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
136
137	<	type :: Properties
138	<	logical :: is_Directional   = .false.
139	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
142	<
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
144	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>
140		contains
141
142	<	subroutine setRlistDF( this_rlist )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
142	>	subroutine createInteractionHash(status)
143		integer :: nAtypes
144	<	integer :: status
144	>	integer, intent(out) :: status
145		integer :: i
146	<	logical :: thisProperty
147	<	real (kind=DP) :: thisDPproperty
146	>	integer :: j
147	>	integer :: iHash
148	>	!! Test Types
149	>	logical :: i_is_LJ
150	>	logical :: i_is_Elect
151	>	logical :: i_is_Sticky
152	>	logical :: i_is_StickyP
153	>	logical :: i_is_GB
154	>	logical :: i_is_EAM
155	>	logical :: i_is_Shape
156	>	logical :: j_is_LJ
157	>	logical :: j_is_Elect
158	>	logical :: j_is_Sticky
159	>	logical :: j_is_StickyP
160	>	logical :: j_is_GB
161	>	logical :: j_is_EAM
162	>	logical :: j_is_Shape
163	>	real(kind=dp) :: myRcut
164
165	<	status = 0
165	>	status = 0
166
167	+	if (.not. associated(atypes)) then
168	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
169	+	status = -1
170	+	return
171	+	endif
172	+
173		nAtypes = getSize(atypes)
174	<
174	>
175		if (nAtypes == 0) then
176		status = -1
177		return
178		end if
179	<
180	<	if (.not. allocated(PropertyMap)) then
181	<	allocate(PropertyMap(nAtypes))
179	>
180	>	if (.not. allocated(InteractionHash)) then
181	>	allocate(InteractionHash(nAtypes,nAtypes))
182		endif
183
184	+	if (.not. allocated(atypeMaxCutoff)) then
185	+	allocate(atypeMaxCutoff(nAtypes))
186	+	endif
187	+
188		do i = 1, nAtypes
189	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
190	<	PropertyMap(i)%is_Directional = thisProperty
189	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
190	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
191	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
192	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
193	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
194	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
195	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
196
197	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
186	<	PropertyMap(i)%is_Electrostatic = thisProperty
197	>	do j = i, nAtypes
198
199	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
200	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
199	>	iHash = 0
200	>	myRcut = 0.0_dp
201
202	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
203	<	PropertyMap(i)%is_Quadrupole = thisProperty
202	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
203	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
204	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
205	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
206	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
207	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
208	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
209
210	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
211	<	PropertyMap(i)%is_Sticky = thisProperty
210	>	if (i_is_LJ .and. j_is_LJ) then
211	>	iHash = ior(iHash, LJ_PAIR)
212	>	endif
213	>
214	>	if (i_is_Elect .and. j_is_Elect) then
215	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
216	>	endif
217	>
218	>	if (i_is_Sticky .and. j_is_Sticky) then
219	>	iHash = ior(iHash, STICKY_PAIR)
220	>	endif
221
222	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
223	<	PropertyMap(i)%is_GayBerne = thisProperty
222	>	if (i_is_StickyP .and. j_is_StickyP) then
223	>	iHash = ior(iHash, STICKYPOWER_PAIR)
224	>	endif
225
226	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
227	<	PropertyMap(i)%is_EAM = thisProperty
226	>	if (i_is_EAM .and. j_is_EAM) then
227	>	iHash = ior(iHash, EAM_PAIR)
228	>	endif
229
230	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
231	<	PropertyMap(i)%is_Shape = thisProperty
230	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
231	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
232	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
233
234	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
235	<	PropertyMap(i)%is_FLARB = thisProperty
234	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
235	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
236	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
237	>
238	>
239	>	InteractionHash(i,j) = iHash
240	>	InteractionHash(j,i) = iHash
241	>
242	>	end do
243	>
244		end do
245
246	<	havePropertyMap = .true.
246	>	haveInteractionHash = .true.
247	>	end subroutine createInteractionHash
248
249	<	end subroutine createPropertyMap
249	>	subroutine createGtypeCutoffMap(stat)
250	>
251	>	integer, intent(out), optional :: stat
252	>	logical :: i_is_LJ
253	>	logical :: i_is_Elect
254	>	logical :: i_is_Sticky
255	>	logical :: i_is_StickyP
256	>	logical :: i_is_GB
257	>	logical :: i_is_EAM
258	>	logical :: i_is_Shape
259	>
260	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263	>	real(kind=dp) :: biggestAtypeCutoff
264	>
265	>	stat = 0
266	>	if (.not. haveInteractionHash) then
267	>	call createInteractionHash(myStatus)
268	>	if (myStatus .ne. 0) then
269	>	write(default_error, *) 'createInteractionHash failed in doForces!'
270	>	stat = -1
271	>	return
272	>	endif
273	>	endif
274	>
275	>	nAtypes = getSize(atypes)
276	>
277	>	do i = 1, nAtypes
278	>	if (SimHasAtype(i)) then
279	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
280	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
281	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
282	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
283	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
284	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
285	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
286	>
287	>	if (i_is_LJ) then
288	>	thisRcut = getSigma(i) * 2.5_dp
289	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290	>	endif
291	>	if (i_is_Elect) then
292	>	thisRcut = defaultRcut
293	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294	>	endif
295	>	if (i_is_Sticky) then
296	>	thisRcut = getStickyCut(i)
297	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	>	endif
299	>	if (i_is_StickyP) then
300	>	thisRcut = getStickyPowerCut(i)
301	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	>	endif
303	>	if (i_is_GB) then
304	>	thisRcut = getGayBerneCut(i)
305	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306	>	endif
307	>	if (i_is_EAM) then
308	>	thisRcut = getEAMCut(i)
309	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310	>	endif
311	>	if (i_is_Shape) then
312	>	thisRcut = getShapeCut(i)
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>
316	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
317	>	biggestAtypeCutoff = atypeMaxCutoff(i)
318	>	endif
319	>	endif
320	>	enddo
321	>
322	>	nGroupTypes = 0
323	>
324	>	istart = 1
325	>	#ifdef IS_MPI
326	>	iend = nGroupsInRow
327	>	#else
328	>	iend = nGroups
329	>	#endif
330	>
331	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
332	>
333	>	!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes
334	>	!! present in this group.   We also create gtypes at this point.
335	>	tol = 1.0d-6
336	>
337	>	do i = istart, iend
338	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
339	>	groupMaxCutoff(i) = 0.0_dp
340	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
341	>	atom1 = groupListRow(ia)
342	>	#ifdef IS_MPI
343	>	me_i = atid_row(atom1)
344	>	#else
345	>	me_i = atid(atom1)
346	>	#endif
347	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
348	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
349	>	endif
350	>	enddo
351	>	if (nGroupTypes.eq.0) then
352	>	nGroupTypes = nGroupTypes + 1
353	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
354	>	groupToGtype(i) = nGroupTypes
355	>	else
356	>	do g = 1, nGroupTypes
357	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then
358	>	nGroupTypes = nGroupTypes + 1
359	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
360	>	groupToGtype(i) = nGroupTypes
361	>	else
362	>	groupToGtype(i) = g
363	>	endif
364	>	enddo
365	>	endif
366	>	enddo
367	>
368	>	!! allocate the gtypeCutoffMap here.
369	>
370	>	!! then we do a double loop over all the group TYPES to find the cutoff
371	>	!! map between groups of two types
372	>
373	>	do i = 1, nGroupTypes
374	>	do j = 1, nGroupTypes
375	>
376	>	select case(cutoffPolicy)
377	>	case(TRADITIONAL_CUTOFF_POLICY)
378	>	thisRcut = maxval(gtypeMaxCutoff)
379	>	case(MIX_CUTOFF_POLICY)
380	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
381	>	case(MAX_CUTOFF_POLICY)
382	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
383	>	case default
384	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
385	>	return
386	>	end select
387	>	gtypeCutoffMap(i,j)%rcut = thisRcut
388	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
389	>	skin = defaultRlist - defaultRcut
390	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
391	>	enddo
392	>	enddo
393	>
394	>	haveGtypeCutoffMap = .true.
395	>	end subroutine createGtypeCutoffMap
396	>
397	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
398	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
399	>	integer, intent(in) :: cutPolicy
400	>
401	>	defaultRcut = defRcut
402	>	defaultRsw = defRsw
403	>	defaultRlist = defRlist
404	>	cutoffPolicy = cutPolicy
405	>	end subroutine setDefaultCutoffs
406
407	+	subroutine setCutoffPolicy(cutPolicy)
408	+
409	+	integer, intent(in) :: cutPolicy
410	+	cutoffPolicy = cutPolicy
411	+	call createGtypeCutoffMap()
412	+
413	+	end subroutine setCutoffPolicy
414	+
415	+
416		subroutine setSimVariables()
417		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()
418		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
419		SIM_uses_RF = SimUsesRF()
420		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
421		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 432 | contains
432		integer :: myStatus
433
434		error = 0
244	–
245	–	if (.not. havePropertyMap) then
435
436	<	myStatus = 0
436	>	if (.not. haveInteractionHash) then
437	>	myStatus = 0
438	>	call createInteractionHash(myStatus)
439	>	if (myStatus .ne. 0) then
440	>	write(default_error, *) 'createInteractionHash failed in doForces!'
441	>	error = -1
442	>	return
443	>	endif
444	>	endif
445
446	<	call createPropertyMap(myStatus)
447	<
446	>	if (.not. haveGtypeCutoffMap) then
447	>	myStatus = 0
448	>	call createGtypeCutoffMap(myStatus)
449		if (myStatus .ne. 0) then
450	<	write(default_error, *) 'createPropertyMap failed in doForces!'
450	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
451		error = -1
452		return
453		endif
#	Line 286 | Line 484 | contains
484		#endif
485		return
486		end subroutine doReadyCheck
289	–
487
291	–	subroutine init_FF(use_RF_c, thisStat)
488
489	<	logical, intent(in) :: use_RF_c
489	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
490
491	+	logical, intent(in) :: use_RF
492	+	logical, intent(in) :: use_UW
493	+	logical, intent(in) :: use_DW
494		integer, intent(out) :: thisStat
495		integer :: my_status, nMatches
496	+	integer :: corrMethod
497		integer, pointer :: MatchList(:) => null()
498		real(kind=dp) :: rcut, rrf, rt, dielect
499
#	Line 301 | Line 501 | contains
501		thisStat = 0
502
503		!! Fortran's version of a cast:
504	<	FF_uses_RF = use_RF_c
504	>	FF_uses_RF = use_RF
505	>
506	>	!! set the electrostatic correction method
507	>	if (use_UW) then
508	>	corrMethod = 1
509	>	elseif (use_DW) then
510	>	corrMethod = 2
511	>	else
512	>	corrMethod = 0
513	>	endif
514
515		!! init_FF is called *after* all of the atom types have been
516		!! defined in atype_module using the new_atype subroutine.
517		!!
518		!! this will scan through the known atypes and figure out what
519		!! interactions are used by the force field.
520	<
520	>
521		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
522		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
523		FF_uses_GayBerne = .false.
524		FF_uses_EAM = .false.
525	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
525	>
526		call getMatchingElementList(atypes, "is_Directional", .true., &
527		nMatches, MatchList)
528		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
529
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	–
530		call getMatchingElementList(atypes, "is_Dipole", .true., &
531		nMatches, MatchList)
532	<	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
532	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
533
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	–
534		call getMatchingElementList(atypes, "is_GayBerne", .true., &
535		nMatches, MatchList)
536	<	if (nMatches .gt. 0) then
537	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
536	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
537	>
538		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
539		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
540
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
541
388	–	!! Assume sanity (for the sake of argument)
542		haveSaneForceField = .true.
543	<
543	>
544		!! check to make sure the FF_uses_RF setting makes sense
545	<
546	<	if (FF_uses_dipoles) then
545	>
546	>	if (FF_uses_Dipoles) then
547		if (FF_uses_RF) then
548		dielect = getDielect()
549		call initialize_rf(dielect)
#	Line 402 | Line 555 | contains
555		haveSaneForceField = .false.
556		return
557		endif
558	<	endif
558	>	endif
559
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	–
560		if (FF_uses_EAM) then
561	<	call init_EAM_FF(my_status)
561	>	call init_EAM_FF(my_status)
562		if (my_status /= 0) then
563		write(default_error, *) "init_EAM_FF returned a bad status"
564		thisStat = -1
#	Line 433 | Line 576 | contains
576		endif
577		endif
578
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
579		if (.not. haveNeighborList) then
580		!! Create neighbor lists
581		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 585 | contains
585		return
586		endif
587		haveNeighborList = .true.
588	<	endif
589	<
588	>	endif
589	>
590		end subroutine init_FF
451	–
591
592	+
593		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
594		!------------------------------------------------------------->
595		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 639 | contains
639		integer :: localError
640		integer :: propPack_i, propPack_j
641		integer :: loopStart, loopEnd, loop
642	<
642	>	integer :: iHash
643		real(kind=dp) :: listSkin = 1.0
644	<
644	>
645		!! initialize local variables
646	<
646	>
647		#ifdef IS_MPI
648		pot_local = 0.0_dp
649		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 653 | contains
653		#else
654		natoms = nlocal
655		#endif
656	<
656	>
657		call doReadyCheck(localError)
658		if ( localError .ne. 0 ) then
659		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 661 | contains
661		return
662		end if
663		call zero_work_arrays()
664	<
664	>
665		do_pot = do_pot_c
666		do_stress = do_stress_c
667	<
667	>
668		! Gather all information needed by all force loops:
669	<
669	>
670		#ifdef IS_MPI
671	<
671	>
672		call gather(q, q_Row, plan_atom_row_3d)
673		call gather(q, q_Col, plan_atom_col_3d)
674
675		call gather(q_group, q_group_Row, plan_group_row_3d)
676		call gather(q_group, q_group_Col, plan_group_col_3d)
677	<
677	>
678		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
679		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
680		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
681	<
681	>
682		call gather(A, A_Row, plan_atom_row_rotation)
683		call gather(A, A_Col, plan_atom_col_rotation)
684		endif
685	<
685	>
686		#endif
687	<
687	>
688		!! Begin force loop timing:
689		#ifdef PROFILE
690		call cpu_time(forceTimeInitial)
691		nloops = nloops + 1
692		#endif
693	<
693	>
694		loopEnd = PAIR_LOOP
695		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
696		loopStart = PREPAIR_LOOP
#	Line 565 | Line 705 | contains
705		if (loop .eq. loopStart) then
706		#ifdef IS_MPI
707		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
708	<	update_nlist)
708	>	update_nlist)
709		#else
710		call checkNeighborList(nGroups, q_group, listSkin, &
711	<	update_nlist)
711	>	update_nlist)
712		#endif
713		endif
714	<
714	>
715		if (update_nlist) then
716		!! save current configuration and construct neighbor list
717		#ifdef IS_MPI
#	Line 582 | Line 722 | contains
722		neighborListSize = size(list)
723		nlist = 0
724		endif
725	<
725	>
726		istart = 1
727		#ifdef IS_MPI
728		iend = nGroupsInRow
#	Line 592 | Line 732 | contains
732		outer: do i = istart, iend
733
734		if (update_nlist) point(i) = nlist + 1
735	<
735	>
736		n_in_i = groupStartRow(i+1) - groupStartRow(i)
737	<
737	>
738		if (update_nlist) then
739		#ifdef IS_MPI
740		jstart = 1
#	Line 609 | Line 749 | contains
749		! make sure group i has neighbors
750		if (jstart .gt. jend) cycle outer
751		endif
752	<
752	>
753		do jnab = jstart, jend
754		if (update_nlist) then
755		j = jnab
#	Line 618 | Line 758 | contains
758		endif
759
760		#ifdef IS_MPI
761	+	me_j = atid_col(j)
762		call get_interatomic_vector(q_group_Row(:,i), &
763		q_group_Col(:,j), d_grp, rgrpsq)
764		#else
765	+	me_j = atid(j)
766		call get_interatomic_vector(q_group(:,i), &
767		q_group(:,j), d_grp, rgrpsq)
768		#endif
769
770	<	if (rgrpsq < rlistsq) then
770	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
771		if (update_nlist) then
772		nlist = nlist + 1
773	<
773	>
774		if (nlist > neighborListSize) then
775		#ifdef IS_MPI
776		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 784 | contains
784		end if
785		neighborListSize = size(list)
786		endif
787	<
787	>
788		list(nlist) = j
789		endif
790	<
790	>
791		if (loop .eq. PAIR_LOOP) then
792		vij = 0.0d0
793		fij(1:3) = 0.0d0
794		endif
795	<
795	>
796		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
797		in_switching_region)
798	<
798	>
799		n_in_j = groupStartCol(j+1) - groupStartCol(j)
800	<
800	>
801		do ia = groupStartRow(i), groupStartRow(i+1)-1
802	<
802	>
803		atom1 = groupListRow(ia)
804	<
804	>
805		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
806	<
806	>
807		atom2 = groupListCol(jb)
808	<
808	>
809		if (skipThisPair(atom1, atom2)) cycle inner
810
811		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 847 | contains
847		endif
848		enddo inner
849		enddo
850	<
850	>
851		if (loop .eq. PAIR_LOOP) then
852		if (in_switching_region) then
853		swderiv = vij*dswdr/rgrp
854		fij(1) = fij(1) + swderiv*d_grp(1)
855		fij(2) = fij(2) + swderiv*d_grp(2)
856		fij(3) = fij(3) + swderiv*d_grp(3)
857	<
857	>
858		do ia=groupStartRow(i), groupStartRow(i+1)-1
859		atom1=groupListRow(ia)
860		mf = mfactRow(atom1)
#	Line 726 | Line 868 | contains
868		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
869		#endif
870		enddo
871	<
871	>
872		do jb=groupStartCol(j), groupStartCol(j+1)-1
873		atom2=groupListCol(jb)
874		mf = mfactCol(atom2)
#	Line 741 | Line 883 | contains
883		#endif
884		enddo
885		endif
886	<
886	>
887		if (do_stress) call add_stress_tensor(d_grp, fij)
888		endif
889		end if
890		enddo
891		enddo outer
892	<
892	>
893		if (update_nlist) then
894		#ifdef IS_MPI
895		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 903 | contains
903		update_nlist = .false.
904		endif
905		endif
906	<
906	>
907		if (loop .eq. PREPAIR_LOOP) then
908		call do_preforce(nlocal, pot)
909		endif
910	<
910	>
911		enddo
912	<
912	>
913		!! Do timing
914		#ifdef PROFILE
915		call cpu_time(forceTimeFinal)
916		forceTime = forceTime + forceTimeFinal - forceTimeInitial
917		#endif
918	<
918	>
919		#ifdef IS_MPI
920		!!distribute forces
921	<
921	>
922		f_temp = 0.0_dp
923		call scatter(f_Row,f_temp,plan_atom_row_3d)
924		do i = 1,nlocal
925		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
926		end do
927	<
927	>
928		f_temp = 0.0_dp
929		call scatter(f_Col,f_temp,plan_atom_col_3d)
930		do i = 1,nlocal
931		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
932		end do
933	<
933	>
934		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
935		t_temp = 0.0_dp
936		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 939 | contains
939		end do
940		t_temp = 0.0_dp
941		call scatter(t_Col,t_temp,plan_atom_col_3d)
942	<
942	>
943		do i = 1,nlocal
944		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
945		end do
946		endif
947	<
947	>
948		if (do_pot) then
949		! scatter/gather pot_row into the members of my column
950		call scatter(pot_Row, pot_Temp, plan_atom_row)
951	<
951	>
952		! scatter/gather pot_local into all other procs
953		! add resultant to get total pot
954		do i = 1, nlocal
955		pot_local = pot_local + pot_Temp(i)
956		enddo
957	<
957	>
958		pot_Temp = 0.0_DP
959	<
959	>
960		call scatter(pot_Col, pot_Temp, plan_atom_col)
961		do i = 1, nlocal
962		pot_local = pot_local + pot_Temp(i)
963		enddo
964	<
964	>
965		endif
966		#endif
967	<
967	>
968		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
969	<
969	>
970		if (FF_uses_RF .and. SIM_uses_RF) then
971	<
971	>
972		#ifdef IS_MPI
973		call scatter(rf_Row,rf,plan_atom_row_3d)
974		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 976 | contains
976		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
977		end do
978		#endif
979	<
979	>
980		do i = 1, nLocal
981	<
981	>
982		rfpot = 0.0_DP
983		#ifdef IS_MPI
984		me_i = atid_row(i)
985		#else
986		me_i = atid(i)
987		#endif
988	+	iHash = InteractionHash(me_i,me_j)
989
990	<	if (PropertyMap(me_i)%is_Dipole) then
991	<
990	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
991	>
992		mu_i = getDipoleMoment(me_i)
993	<
993	>
994		!! The reaction field needs to include a self contribution
995		!! to the field:
996		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1001 | contains
1001		pot_local = pot_local + rfpot
1002		#else
1003		pot = pot + rfpot
1004	<
1004	>
1005		#endif
1006	<	endif
1006	>	endif
1007		enddo
1008		endif
1009		endif
1010	<
1011	<
1010	>
1011	>
1012		#ifdef IS_MPI
1013	<
1013	>
1014		if (do_pot) then
1015		pot = pot + pot_local
1016		!! we assume the c code will do the allreduce to get the total potential
1017		!! we could do it right here if we needed to...
1018		endif
1019	<
1019	>
1020		if (do_stress) then
1021		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1022		mpi_comm_world,mpi_err)
1023		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1024		mpi_comm_world,mpi_err)
1025		endif
1026	<
1026	>
1027		#else
1028	<
1028	>
1029		if (do_stress) then
1030		tau = tau_Temp
1031		virial = virial_Temp
1032		endif
1033	<
1033	>
1034		#endif
1035	<
1035	>
1036		end subroutine do_force_loop
1037	<
1037	>
1038		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1039		eFrame, A, f, t, pot, vpair, fpair)
1040
#	Line 908 | Line 1051 | contains
1051		real ( kind = dp ), intent(inout) :: rijsq
1052		real ( kind = dp )                :: r
1053		real ( kind = dp ), intent(inout) :: d(3)
1054	+	real ( kind = dp ) :: ebalance
1055		integer :: me_i, me_j
1056	+
1057	+	integer :: iHash
1058
1059		r = sqrt(rijsq)
1060		vpair = 0.0d0
#	Line 922 | Line 1068 | contains
1068		me_j = atid(j)
1069		#endif
1070
1071	<	!    write(*,*) i, j, me_i, me_j
1072	<
1073	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1074	<
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	<
1071	>	iHash = InteractionHash(me_i, me_j)
1072	>
1073	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1074	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1075		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
1076
1077	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1078	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1079	+	pot, eFrame, f, t, do_pot, corrMethod)
1080
1081	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1081	>	if (FF_uses_RF .and. SIM_uses_RF) then
1082
1083	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1084	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1085	<	pot, A, f, t, do_pot)
1083	>	! CHECK ME (RF needs to know about all electrostatic types)
1084	>	call accumulate_rf(i, j, r, eFrame, sw)
1085	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1086		endif
1087	<
1087	>
1088		endif
1089
1090	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1091	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1092	+	pot, A, f, t, do_pot)
1093	+	endif
1094
1095	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1096	<
1097	<	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	<
1095	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1096	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097	>	pot, A, f, t, do_pot)
1098		endif
1099	+
1100	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1101	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	+	pot, A, f, t, do_pot)
1103	+	endif
1104
1105	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1106	<
1107	<	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	<
1105	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1106	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1107	>	!           pot, A, f, t, do_pot)
1108		endif
1109
1110	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1111	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1112	+	do_pot)
1113	+	endif
1114
1115	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1115	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1116	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1117	>	pot, A, f, t, do_pot)
1118	>	endif
1119
1120	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1121	<	if ( PropertyMap(me_i)%is_Shape .and. &
1122	<	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	<
1120	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1121	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1122	>	pot, A, f, t, do_pot)
1123		endif
1124
1125		end subroutine do_pair
#	Line 999 | Line 1127 | contains
1127		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1128		do_pot, do_stress, eFrame, A, f, t, pot)
1129
1130	<	real( kind = dp ) :: pot, sw
1131	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1132	<	real (kind=dp), dimension(9,nLocal) :: A
1133	<	real (kind=dp), dimension(3,nLocal) :: f
1134	<	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	<
1130	>	real( kind = dp ) :: pot, sw
1131	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1132	>	real (kind=dp), dimension(9,nLocal) :: A
1133	>	real (kind=dp), dimension(3,nLocal) :: f
1134	>	real (kind=dp), dimension(3,nLocal) :: t
1135
1136	<	r = sqrt(rijsq)
1137	<	if (SIM_uses_molecular_cutoffs) then
1138	<	rc = sqrt(rcijsq)
1139	<	else
1140	<	rc = r
1024	<	endif
1025	<
1136	>	logical, intent(inout) :: do_pot, do_stress
1137	>	integer, intent(in) :: i, j
1138	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1139	>	real ( kind = dp )                :: r, rc
1140	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1141
1142	+	integer :: me_i, me_j, iHash
1143	+
1144		#ifdef IS_MPI
1145	<	me_i = atid_row(i)
1146	<	me_j = atid_col(j)
1145	>	me_i = atid_row(i)
1146	>	me_j = atid_col(j)
1147		#else
1148	<	me_i = atid(i)
1149	<	me_j = atid(j)
1148	>	me_i = atid(i)
1149	>	me_j = atid(j)
1150		#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
1151
1152	<	q_group_Row = 0.0_dp
1153	<	q_group_Col = 0.0_dp
1154	<
1155	<	eFrame_Row = 0.0_dp
1156	<	eFrame_Col = 0.0_dp
1157	<
1158	<	A_Row = 0.0_dp
1159	<	A_Col = 0.0_dp
1160	<
1161	<	f_Row = 0.0_dp
1162	<	f_Col = 0.0_dp
1163	<	f_Temp = 0.0_dp
1164	<
1165	<	t_Row = 0.0_dp
1166	<	t_Col = 0.0_dp
1167	<	t_Temp = 0.0_dp
1168	<
1169	<	pot_Row = 0.0_dp
1170	<	pot_Col = 0.0_dp
1171	<	pot_Temp = 0.0_dp
1172	<
1173	<	rf_Row = 0.0_dp
1174	<	rf_Col = 0.0_dp
1175	<	rf_Temp = 0.0_dp
1176	<
1177	<	#endif
1178	<
1179	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1180	<	call clean_EAM()
1181	<	endif
1182	<
1183	<	rf = 0.0_dp
1184	<	tau_Temp = 0.0_dp
1185	<	virial_Temp = 0.0_dp
1186	<	end subroutine zero_work_arrays
1187	<
1188	<	function skipThisPair(atom1, atom2) result(skip_it)
1189	<	integer, intent(in) :: atom1
1190	<	integer, intent(in), optional :: atom2
1191	<	logical :: skip_it
1192	<	integer :: unique_id_1, unique_id_2
1193	<	integer :: me_i,me_j
1194	<	integer :: i
1195	<
1196	<	skip_it = .false.
1197	<
1198	<	!! there are a number of reasons to skip a pair or a particle
1199	<	!! mostly we do this to exclude atoms who are involved in short
1200	<	!! range interactions (bonds, bends, torsions), but we also need
1201	<	!! to exclude some overcounted interactions that result from
1202	<	!! the parallel decomposition
1203	<
1204	<	#ifdef IS_MPI
1205	<	!! in MPI, we have to look up the unique IDs for each atom
1206	<	unique_id_1 = AtomRowToGlobal(atom1)
1207	<	#else
1208	<	!! in the normal loop, the atom numbers are unique
1209	<	unique_id_1 = atom1
1210	<	#endif
1211	<
1212	<	!! We were called with only one atom, so just check the global exclude
1213	<	!! list for this atom
1214	<	if (.not. present(atom2)) then
1215	<	do i = 1, nExcludes_global
1216	<	if (excludesGlobal(i) == unique_id_1) then
1217	<	skip_it = .true.
1218	<	return
1219	<	end if
1220	<	end do
1221	<	return
1222	<	end if
1223	<
1224	<	#ifdef IS_MPI
1225	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1152	>	iHash = InteractionHash(me_i, me_j)
1153	>
1154	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1155	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1156	>	endif
1157	>
1158	>	end subroutine do_prepair
1159	>
1160	>
1161	>	subroutine do_preforce(nlocal,pot)
1162	>	integer :: nlocal
1163	>	real( kind = dp ) :: pot
1164	>
1165	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1166	>	call calc_EAM_preforce_Frho(nlocal,pot)
1167	>	endif
1168	>
1169	>
1170	>	end subroutine do_preforce
1171	>
1172	>
1173	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1174	>
1175	>	real (kind = dp), dimension(3) :: q_i
1176	>	real (kind = dp), dimension(3) :: q_j
1177	>	real ( kind = dp ), intent(out) :: r_sq
1178	>	real( kind = dp ) :: d(3), scaled(3)
1179	>	integer i
1180	>
1181	>	d(1:3) = q_j(1:3) - q_i(1:3)
1182	>
1183	>	! Wrap back into periodic box if necessary
1184	>	if ( SIM_uses_PBC ) then
1185	>
1186	>	if( .not.boxIsOrthorhombic ) then
1187	>	! calc the scaled coordinates.
1188	>
1189	>	scaled = matmul(HmatInv, d)
1190	>
1191	>	! wrap the scaled coordinates
1192	>
1193	>	scaled = scaled  - anint(scaled)
1194	>
1195	>
1196	>	! calc the wrapped real coordinates from the wrapped scaled
1197	>	! coordinates
1198	>
1199	>	d = matmul(Hmat,scaled)
1200	>
1201	>	else
1202	>	! calc the scaled coordinates.
1203	>
1204	>	do i = 1, 3
1205	>	scaled(i) = d(i) * HmatInv(i,i)
1206	>
1207	>	! wrap the scaled coordinates
1208	>
1209	>	scaled(i) = scaled(i) - anint(scaled(i))
1210	>
1211	>	! calc the wrapped real coordinates from the wrapped scaled
1212	>	! coordinates
1213	>
1214	>	d(i) = scaled(i)*Hmat(i,i)
1215	>	enddo
1216	>	endif
1217	>
1218	>	endif
1219	>
1220	>	r_sq = dot_product(d,d)
1221	>
1222	>	end subroutine get_interatomic_vector
1223	>
1224	>	subroutine zero_work_arrays()
1225	>
1226		#ifdef IS_MPI
1227	<	!! this situation should only arise in MPI simulations
1228	<	if (unique_id_1 == unique_id_2) then
1229	<	skip_it = .true.
1230	<	return
1231	<	end if
1232	<
1233	<	!! this prevents us from doing the pair on multiple processors
1234	<	if (unique_id_1 < unique_id_2) then
1235	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1236	<	skip_it = .true.
1237	<	return
1238	<	endif
1239	<	else
1240	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1241	<	skip_it = .true.
1242	<	return
1243	<	endif
1244	<	endif
1227	>
1228	>	q_Row = 0.0_dp
1229	>	q_Col = 0.0_dp
1230	>
1231	>	q_group_Row = 0.0_dp
1232	>	q_group_Col = 0.0_dp
1233	>
1234	>	eFrame_Row = 0.0_dp
1235	>	eFrame_Col = 0.0_dp
1236	>
1237	>	A_Row = 0.0_dp
1238	>	A_Col = 0.0_dp
1239	>
1240	>	f_Row = 0.0_dp
1241	>	f_Col = 0.0_dp
1242	>	f_Temp = 0.0_dp
1243	>
1244	>	t_Row = 0.0_dp
1245	>	t_Col = 0.0_dp
1246	>	t_Temp = 0.0_dp
1247	>
1248	>	pot_Row = 0.0_dp
1249	>	pot_Col = 0.0_dp
1250	>	pot_Temp = 0.0_dp
1251	>
1252	>	rf_Row = 0.0_dp
1253	>	rf_Col = 0.0_dp
1254	>	rf_Temp = 0.0_dp
1255	>
1256		#endif
1257	<
1258	<	!! the rest of these situations can happen in all simulations:
1259	<	do i = 1, nExcludes_global
1260	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1261	<	(excludesGlobal(i) == unique_id_2)) then
1262	<	skip_it = .true.
1263	<	return
1264	<	endif
1265	<	enddo
1266	<
1267	<	do i = 1, nSkipsForAtom(atom1)
1268	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1269	<	skip_it = .true.
1270	<	return
1271	<	endif
1272	<	end do
1273	<
1274	<	return
1275	<	end function skipThisPair
1276	<
1277	<	function FF_UsesDirectionalAtoms() result(doesit)
1278	<	logical :: doesit
1279	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1280	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1281	<	FF_uses_GayBerne .or. FF_uses_Shapes
1282	<	end function FF_UsesDirectionalAtoms
1283	<
1284	<	function FF_RequiresPrepairCalc() result(doesit)
1285	<	logical :: doesit
1286	<	doesit = FF_uses_EAM
1287	<	end function FF_RequiresPrepairCalc
1288	<
1289	<	function FF_RequiresPostpairCalc() result(doesit)
1290	<	logical :: doesit
1291	<	doesit = FF_uses_RF
1292	<	end function FF_RequiresPostpairCalc
1293	<
1257	>
1258	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1259	>	call clean_EAM()
1260	>	endif
1261	>
1262	>	rf = 0.0_dp
1263	>	tau_Temp = 0.0_dp
1264	>	virial_Temp = 0.0_dp
1265	>	end subroutine zero_work_arrays
1266	>
1267	>	function skipThisPair(atom1, atom2) result(skip_it)
1268	>	integer, intent(in) :: atom1
1269	>	integer, intent(in), optional :: atom2
1270	>	logical :: skip_it
1271	>	integer :: unique_id_1, unique_id_2
1272	>	integer :: me_i,me_j
1273	>	integer :: i
1274	>
1275	>	skip_it = .false.
1276	>
1277	>	!! there are a number of reasons to skip a pair or a particle
1278	>	!! mostly we do this to exclude atoms who are involved in short
1279	>	!! range interactions (bonds, bends, torsions), but we also need
1280	>	!! to exclude some overcounted interactions that result from
1281	>	!! the parallel decomposition
1282	>
1283	>	#ifdef IS_MPI
1284	>	!! in MPI, we have to look up the unique IDs for each atom
1285	>	unique_id_1 = AtomRowToGlobal(atom1)
1286	>	#else
1287	>	!! in the normal loop, the atom numbers are unique
1288	>	unique_id_1 = atom1
1289	>	#endif
1290	>
1291	>	!! We were called with only one atom, so just check the global exclude
1292	>	!! list for this atom
1293	>	if (.not. present(atom2)) then
1294	>	do i = 1, nExcludes_global
1295	>	if (excludesGlobal(i) == unique_id_1) then
1296	>	skip_it = .true.
1297	>	return
1298	>	end if
1299	>	end do
1300	>	return
1301	>	end if
1302	>
1303	>	#ifdef IS_MPI
1304	>	unique_id_2 = AtomColToGlobal(atom2)
1305	>	#else
1306	>	unique_id_2 = atom2
1307	>	#endif
1308	>
1309	>	#ifdef IS_MPI
1310	>	!! this situation should only arise in MPI simulations
1311	>	if (unique_id_1 == unique_id_2) then
1312	>	skip_it = .true.
1313	>	return
1314	>	end if
1315	>
1316	>	!! this prevents us from doing the pair on multiple processors
1317	>	if (unique_id_1 < unique_id_2) then
1318	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1319	>	skip_it = .true.
1320	>	return
1321	>	endif
1322	>	else
1323	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1324	>	skip_it = .true.
1325	>	return
1326	>	endif
1327	>	endif
1328	>	#endif
1329	>
1330	>	!! the rest of these situations can happen in all simulations:
1331	>	do i = 1, nExcludes_global
1332	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1333	>	(excludesGlobal(i) == unique_id_2)) then
1334	>	skip_it = .true.
1335	>	return
1336	>	endif
1337	>	enddo
1338	>
1339	>	do i = 1, nSkipsForAtom(atom1)
1340	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1341	>	skip_it = .true.
1342	>	return
1343	>	endif
1344	>	end do
1345	>
1346	>	return
1347	>	end function skipThisPair
1348	>
1349	>	function FF_UsesDirectionalAtoms() result(doesit)
1350	>	logical :: doesit
1351	>	doesit = FF_uses_DirectionalAtoms
1352	>	end function FF_UsesDirectionalAtoms
1353	>
1354	>	function FF_RequiresPrepairCalc() result(doesit)
1355	>	logical :: doesit
1356	>	doesit = FF_uses_EAM
1357	>	end function FF_RequiresPrepairCalc
1358	>
1359	>	function FF_RequiresPostpairCalc() result(doesit)
1360	>	logical :: doesit
1361	>	doesit = FF_uses_RF
1362	>	end function FF_RequiresPostpairCalc
1363	>
1364		#ifdef PROFILE
1365	<	function getforcetime() result(totalforcetime)
1366	<	real(kind=dp) :: totalforcetime
1367	<	totalforcetime = forcetime
1368	<	end function getforcetime
1365	>	function getforcetime() result(totalforcetime)
1366	>	real(kind=dp) :: totalforcetime
1367	>	totalforcetime = forcetime
1368	>	end function getforcetime
1369		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1370
1371	<	subroutine add_stress_tensor(dpair, fpair)
1372	<
1373	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1374	<
1375	<	! because the d vector is the rj - ri vector, and
1376	<	! because fx, fy, fz are the force on atom i, we need a
1377	<	! negative sign here:
1378	<
1379	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1380	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1381	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1382	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1383	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1384	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1385	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1386	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1387	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1388	<
1389	<	virial_Temp = virial_Temp + &
1390	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1391	<
1392	<	end subroutine add_stress_tensor
1393	<
1371	>	!! This cleans componets of force arrays belonging only to fortran
1372	>
1373	>	subroutine add_stress_tensor(dpair, fpair)
1374	>
1375	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1376	>
1377	>	! because the d vector is the rj - ri vector, and
1378	>	! because fx, fy, fz are the force on atom i, we need a
1379	>	! negative sign here:
1380	>
1381	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1382	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1383	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1384	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1385	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1386	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1387	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1388	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1389	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1390	>
1391	>	virial_Temp = virial_Temp + &
1392	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1393	>
1394	>	end subroutine add_stress_tensor
1395	>
1396		end module doForces

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