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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2317 by chrisfen, Wed Sep 21 17:20:14 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 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $
49
50
51		module doForces
#	Line 58 | Line 58 | module doForces
58		use lj
59		use sticky
60		use electrostatic_module
61	<	use reaction_field
61	>	use reaction_field_module
62		use gb_pair
63		use shapes
64		use vector_class
#	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	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
80	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveDefaultCutoffs = .false.
90	>	logical, save :: haveRlist = .false.
91	>
92		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
93		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
94		logical, save :: FF_uses_GayBerne
95		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
97	–	logical, save :: FF_uses_RF
96
97		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
98		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
110	–	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 :: electrostaticSummationMethod
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	>	! Set all of the initial cutoffs to zero.
281	>	atypeMaxCutoff = 0.0_dp
282	>	do i = 1, nAtypes
283	>	if (SimHasAtype(i)) then
284	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
285	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
286	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
287	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
288	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
289	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
290	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
291	>
292	>
293	>	if (haveDefaultCutoffs) then
294	>	atypeMaxCutoff(i) = defaultRcut
295	>	else
296	>	if (i_is_LJ) then
297	>	thisRcut = getSigma(i) * 2.5_dp
298	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	>	endif
300	>	if (i_is_Elect) then
301	>	thisRcut = defaultRcut
302	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	>	endif
304	>	if (i_is_Sticky) then
305	>	thisRcut = getStickyCut(i)
306	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	>	endif
308	>	if (i_is_StickyP) then
309	>	thisRcut = getStickyPowerCut(i)
310	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	>	endif
312	>	if (i_is_GB) then
313	>	thisRcut = getGayBerneCut(i)
314	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	>	endif
316	>	if (i_is_EAM) then
317	>	thisRcut = getEAMCut(i)
318	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319	>	endif
320	>	if (i_is_Shape) then
321	>	thisRcut = getShapeCut(i)
322	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
323	>	endif
324	>	endif
325	>
326	>
327	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
328	>	biggestAtypeCutoff = atypeMaxCutoff(i)
329	>	endif
330	>
331	>	endif
332	>	enddo
333	>
334	>	nGroupTypes = 0
335	>
336	>	istart = 1
337	>	#ifdef IS_MPI
338	>	iend = nGroupsInRow
339	>	#else
340	>	iend = nGroups
341	>	#endif
342	>
343	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
344	>	if(.not.allocated(groupToGtype)) then
345	>	allocate(groupToGtype(iend))
346	>	allocate(groupMaxCutoff(iend))
347	>	allocate(gtypeMaxCutoff(iend))
348	>	groupMaxCutoff = 0.0_dp
349	>	gtypeMaxCutoff = 0.0_dp
350	>	endif
351	>	!! first we do a single loop over the cutoff groups to find the
352	>	!! largest cutoff for any atypes present in this group.  We also
353	>	!! create gtypes at this point.
354	>
355	>	tol = 1.0d-6
356	>
357	>	do i = istart, iend
358	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
359	>	groupMaxCutoff(i) = 0.0_dp
360	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
361	>	atom1 = groupListRow(ia)
362	>	#ifdef IS_MPI
363	>	me_i = atid_row(atom1)
364	>	#else
365	>	me_i = atid(atom1)
366	>	#endif
367	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
368	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
369	>	endif
370	>	enddo
371	>
372	>	if (nGroupTypes.eq.0) then
373	>	nGroupTypes = nGroupTypes + 1
374	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
375	>	groupToGtype(i) = nGroupTypes
376	>	else
377	>	GtypeFound = .false.
378	>	do g = 1, nGroupTypes
379	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
380	>	groupToGtype(i) = g
381	>	GtypeFound = .true.
382	>	endif
383	>	enddo
384	>	if (.not.GtypeFound) then
385	>	nGroupTypes = nGroupTypes + 1
386	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
387	>	groupToGtype(i) = nGroupTypes
388	>	endif
389	>	endif
390	>	enddo
391	>
392	>	!! allocate the gtypeCutoffMap here.
393	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
394	>	!! then we do a double loop over all the group TYPES to find the cutoff
395	>	!! map between groups of two types
396	>
397	>	do i = 1, nGroupTypes
398	>	do j = 1, nGroupTypes
399	>
400	>	select case(cutoffPolicy)
401	>	case(TRADITIONAL_CUTOFF_POLICY)
402	>	thisRcut = maxval(gtypeMaxCutoff)
403	>	case(MIX_CUTOFF_POLICY)
404	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
405	>	case(MAX_CUTOFF_POLICY)
406	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
407	>	case default
408	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
409	>	return
410	>	end select
411	>	gtypeCutoffMap(i,j)%rcut = thisRcut
412	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
413	>	skin = defaultRlist - defaultRcut
414	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
415
416	+	! sanity check
417	+
418	+	if (haveDefaultCutoffs) then
419	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
420	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
421	+	endif
422	+	endif
423	+	enddo
424	+	enddo
425	+
426	+	haveGtypeCutoffMap = .true.
427	+	end subroutine createGtypeCutoffMap
428	+
429	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
430	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
431	+	integer, intent(in) :: cutPolicy
432	+
433	+	defaultRcut = defRcut
434	+	defaultRsw = defRsw
435	+	defaultRlist = defRlist
436	+	cutoffPolicy = cutPolicy
437	+
438	+	haveDefaultCutoffs = .true.
439	+	end subroutine setDefaultCutoffs
440	+
441	+	subroutine setCutoffPolicy(cutPolicy)
442	+
443	+	integer, intent(in) :: cutPolicy
444	+	cutoffPolicy = cutPolicy
445	+	call createGtypeCutoffMap()
446	+	end subroutine setCutoffPolicy
447	+
448	+
449		subroutine setSimVariables()
450		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()
451		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
452		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
453		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
454		SIM_uses_PBC = SimUsesPBC()
#	Line 241 | Line 464 | contains
464		integer :: myStatus
465
466		error = 0
244	–
245	–	if (.not. havePropertyMap) then
467
468	<	myStatus = 0
468	>	if (.not. haveInteractionHash) then
469	>	myStatus = 0
470	>	call createInteractionHash(myStatus)
471	>	if (myStatus .ne. 0) then
472	>	write(default_error, *) 'createInteractionHash failed in doForces!'
473	>	error = -1
474	>	return
475	>	endif
476	>	endif
477
478	<	call createPropertyMap(myStatus)
479	<
478	>	if (.not. haveGtypeCutoffMap) then
479	>	myStatus = 0
480	>	call createGtypeCutoffMap(myStatus)
481		if (myStatus .ne. 0) then
482	<	write(default_error, *) 'createPropertyMap failed in doForces!'
482	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
483		error = -1
484		return
485		endif
#	Line 259 | Line 489 | contains
489		call setSimVariables()
490		endif
491
492	<	if (.not. haveRlist) then
493	<	write(default_error, *) 'rList has not been set in doForces!'
494	<	error = -1
495	<	return
496	<	endif
492	>	!  if (.not. haveRlist) then
493	>	!     write(default_error, *) 'rList has not been set in doForces!'
494	>	!     error = -1
495	>	!     return
496	>	!  endif
497
498		if (.not. haveNeighborList) then
499		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 516 | contains
516		#endif
517		return
518		end subroutine doReadyCheck
289	–
519
291	–	subroutine init_FF(use_RF_c, thisStat)
520
521	<	logical, intent(in) :: use_RF_c
521	>	subroutine init_FF(thisESM, thisStat)
522
523	+	integer, intent(in) :: thisESM
524		integer, intent(out) :: thisStat
525		integer :: my_status, nMatches
526		integer, pointer :: MatchList(:) => null()
#	Line 300 | Line 529 | contains
529		!! assume things are copacetic, unless they aren't
530		thisStat = 0
531
532	<	!! Fortran's version of a cast:
533	<	FF_uses_RF = use_RF_c
305	<
532	>	electrostaticSummationMethod = thisESM
533	>
534		!! init_FF is called *after* all of the atom types have been
535		!! defined in atype_module using the new_atype subroutine.
536		!!
537		!! this will scan through the known atypes and figure out what
538		!! interactions are used by the force field.
539	<
539	>
540		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
541		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
542		FF_uses_GayBerne = .false.
543		FF_uses_EAM = .false.
544	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
544	>
545		call getMatchingElementList(atypes, "is_Directional", .true., &
546		nMatches, MatchList)
547		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
548
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	–
549		call getMatchingElementList(atypes, "is_Dipole", .true., &
550		nMatches, MatchList)
551	<	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
551	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
552
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	–
553		call getMatchingElementList(atypes, "is_GayBerne", .true., &
554		nMatches, MatchList)
555	<	if (nMatches .gt. 0) then
556	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
555	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
556	>
557		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
558		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
559
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
560
388	–	!! Assume sanity (for the sake of argument)
561		haveSaneForceField = .true.
562	<
563	<	!! check to make sure the FF_uses_RF setting makes sense
564	<
565	<	if (FF_uses_dipoles) then
566	<	if (FF_uses_RF) then
562	>
563	>	!! check to make sure the reaction field setting makes sense
564	>
565	>	if (FF_uses_Dipoles) then
566	>	if (electrostaticSummationMethod == REACTION_FIELD) then
567		dielect = getDielect()
568		call initialize_rf(dielect)
569		endif
570		else
571	<	if (FF_uses_RF) then
571	>	if (electrostaticSummationMethod == REACTION_FIELD) then
572		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
573		thisStat = -1
574		haveSaneForceField = .false.
575		return
576		endif
577	<	endif
406	<
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
577	>	endif
578
579		if (FF_uses_EAM) then
580	<	call init_EAM_FF(my_status)
580	>	call init_EAM_FF(my_status)
581		if (my_status /= 0) then
582		write(default_error, *) "init_EAM_FF returned a bad status"
583		thisStat = -1
#	Line 433 | Line 595 | contains
595		endif
596		endif
597
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
598		if (.not. haveNeighborList) then
599		!! Create neighbor lists
600		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 604 | contains
604		return
605		endif
606		haveNeighborList = .true.
607	<	endif
608	<
607	>	endif
608	>
609		end subroutine init_FF
451	–
610
611	+
612		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
613		!------------------------------------------------------------->
614		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 658 | contains
658		integer :: localError
659		integer :: propPack_i, propPack_j
660		integer :: loopStart, loopEnd, loop
661	<
661	>	integer :: iHash
662		real(kind=dp) :: listSkin = 1.0
663	<
663	>
664		!! initialize local variables
665	<
665	>
666		#ifdef IS_MPI
667		pot_local = 0.0_dp
668		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 672 | contains
672		#else
673		natoms = nlocal
674		#endif
675	<
675	>
676		call doReadyCheck(localError)
677		if ( localError .ne. 0 ) then
678		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 680 | contains
680		return
681		end if
682		call zero_work_arrays()
683	<
683	>
684		do_pot = do_pot_c
685		do_stress = do_stress_c
686	<
686	>
687		! Gather all information needed by all force loops:
688	<
688	>
689		#ifdef IS_MPI
690	<
690	>
691		call gather(q, q_Row, plan_atom_row_3d)
692		call gather(q, q_Col, plan_atom_col_3d)
693
694		call gather(q_group, q_group_Row, plan_group_row_3d)
695		call gather(q_group, q_group_Col, plan_group_col_3d)
696	<
696	>
697		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
698		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
699		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
700	<
700	>
701		call gather(A, A_Row, plan_atom_row_rotation)
702		call gather(A, A_Col, plan_atom_col_rotation)
703		endif
704	<
704	>
705		#endif
706	<
706	>
707		!! Begin force loop timing:
708		#ifdef PROFILE
709		call cpu_time(forceTimeInitial)
710		nloops = nloops + 1
711		#endif
712	<
712	>
713		loopEnd = PAIR_LOOP
714		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
715		loopStart = PREPAIR_LOOP
#	Line 565 | Line 724 | contains
724		if (loop .eq. loopStart) then
725		#ifdef IS_MPI
726		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
727	<	update_nlist)
727	>	update_nlist)
728		#else
729		call checkNeighborList(nGroups, q_group, listSkin, &
730	<	update_nlist)
730	>	update_nlist)
731		#endif
732		endif
733	<
733	>
734		if (update_nlist) then
735		!! save current configuration and construct neighbor list
736		#ifdef IS_MPI
#	Line 582 | Line 741 | contains
741		neighborListSize = size(list)
742		nlist = 0
743		endif
744	<
744	>
745		istart = 1
746		#ifdef IS_MPI
747		iend = nGroupsInRow
#	Line 592 | Line 751 | contains
751		outer: do i = istart, iend
752
753		if (update_nlist) point(i) = nlist + 1
754	<
754	>
755		n_in_i = groupStartRow(i+1) - groupStartRow(i)
756	<
756	>
757		if (update_nlist) then
758		#ifdef IS_MPI
759		jstart = 1
#	Line 609 | Line 768 | contains
768		! make sure group i has neighbors
769		if (jstart .gt. jend) cycle outer
770		endif
771	<
771	>
772		do jnab = jstart, jend
773		if (update_nlist) then
774		j = jnab
#	Line 618 | Line 777 | contains
777		endif
778
779		#ifdef IS_MPI
780	+	me_j = atid_col(j)
781		call get_interatomic_vector(q_group_Row(:,i), &
782		q_group_Col(:,j), d_grp, rgrpsq)
783		#else
784	+	me_j = atid(j)
785		call get_interatomic_vector(q_group(:,i), &
786		q_group(:,j), d_grp, rgrpsq)
787	<	#endif
787	>	#endif
788
789	<	if (rgrpsq < rlistsq) then
789	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
790		if (update_nlist) then
791		nlist = nlist + 1
792	<
792	>
793		if (nlist > neighborListSize) then
794		#ifdef IS_MPI
795		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 803 | contains
803		end if
804		neighborListSize = size(list)
805		endif
806	<
806	>
807		list(nlist) = j
808		endif
809	<
809	>
810		if (loop .eq. PAIR_LOOP) then
811		vij = 0.0d0
812		fij(1:3) = 0.0d0
813		endif
814	<
814	>
815		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
816		in_switching_region)
817	<
817	>
818		n_in_j = groupStartCol(j+1) - groupStartCol(j)
819	<
819	>
820		do ia = groupStartRow(i), groupStartRow(i+1)-1
821	<
821	>
822		atom1 = groupListRow(ia)
823	<
823	>
824		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
825	<
825	>
826		atom2 = groupListCol(jb)
827	<
827	>
828		if (skipThisPair(atom1, atom2)) cycle inner
829
830		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 866 | contains
866		endif
867		enddo inner
868		enddo
869	<
869	>
870		if (loop .eq. PAIR_LOOP) then
871		if (in_switching_region) then
872		swderiv = vij*dswdr/rgrp
873		fij(1) = fij(1) + swderiv*d_grp(1)
874		fij(2) = fij(2) + swderiv*d_grp(2)
875		fij(3) = fij(3) + swderiv*d_grp(3)
876	<
876	>
877		do ia=groupStartRow(i), groupStartRow(i+1)-1
878		atom1=groupListRow(ia)
879		mf = mfactRow(atom1)
#	Line 726 | Line 887 | contains
887		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
888		#endif
889		enddo
890	<
890	>
891		do jb=groupStartCol(j), groupStartCol(j+1)-1
892		atom2=groupListCol(jb)
893		mf = mfactCol(atom2)
#	Line 741 | Line 902 | contains
902		#endif
903		enddo
904		endif
905	<
905	>
906		if (do_stress) call add_stress_tensor(d_grp, fij)
907		endif
908		end if
909		enddo
910		enddo outer
911	<
911	>
912		if (update_nlist) then
913		#ifdef IS_MPI
914		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 922 | contains
922		update_nlist = .false.
923		endif
924		endif
925	<
925	>
926		if (loop .eq. PREPAIR_LOOP) then
927		call do_preforce(nlocal, pot)
928		endif
929	<
929	>
930		enddo
931	<
931	>
932		!! Do timing
933		#ifdef PROFILE
934		call cpu_time(forceTimeFinal)
935		forceTime = forceTime + forceTimeFinal - forceTimeInitial
936		#endif
937	<
937	>
938		#ifdef IS_MPI
939		!!distribute forces
940	<
940	>
941		f_temp = 0.0_dp
942		call scatter(f_Row,f_temp,plan_atom_row_3d)
943		do i = 1,nlocal
944		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
945		end do
946	<
946	>
947		f_temp = 0.0_dp
948		call scatter(f_Col,f_temp,plan_atom_col_3d)
949		do i = 1,nlocal
950		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
951		end do
952	<
952	>
953		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
954		t_temp = 0.0_dp
955		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 958 | contains
958		end do
959		t_temp = 0.0_dp
960		call scatter(t_Col,t_temp,plan_atom_col_3d)
961	<
961	>
962		do i = 1,nlocal
963		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
964		end do
965		endif
966	<
966	>
967		if (do_pot) then
968		! scatter/gather pot_row into the members of my column
969		call scatter(pot_Row, pot_Temp, plan_atom_row)
970	<
970	>
971		! scatter/gather pot_local into all other procs
972		! add resultant to get total pot
973		do i = 1, nlocal
974		pot_local = pot_local + pot_Temp(i)
975		enddo
976	<
976	>
977		pot_Temp = 0.0_DP
978	<
978	>
979		call scatter(pot_Col, pot_Temp, plan_atom_col)
980		do i = 1, nlocal
981		pot_local = pot_local + pot_Temp(i)
982		enddo
983	<
983	>
984		endif
985		#endif
986	<
986	>
987		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
988	<
989	<	if (FF_uses_RF .and. SIM_uses_RF) then
990	<
988	>
989	>	if (electrostaticSummationMethod == REACTION_FIELD) then
990	>
991		#ifdef IS_MPI
992		call scatter(rf_Row,rf,plan_atom_row_3d)
993		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 995 | contains
995		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
996		end do
997		#endif
998	<
998	>
999		do i = 1, nLocal
1000	<
1000	>
1001		rfpot = 0.0_DP
1002		#ifdef IS_MPI
1003		me_i = atid_row(i)
1004		#else
1005		me_i = atid(i)
1006		#endif
1007	+	iHash = InteractionHash(me_i,me_j)
1008
1009	<	if (PropertyMap(me_i)%is_Dipole) then
1010	<
1009	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1010	>
1011		mu_i = getDipoleMoment(me_i)
1012	<
1012	>
1013		!! The reaction field needs to include a self contribution
1014		!! to the field:
1015		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1020 | contains
1020		pot_local = pot_local + rfpot
1021		#else
1022		pot = pot + rfpot
1023	<
1023	>
1024		#endif
1025	<	endif
1025	>	endif
1026		enddo
1027		endif
1028		endif
1029	<
1030	<
1029	>
1030	>
1031		#ifdef IS_MPI
1032	<
1032	>
1033		if (do_pot) then
1034		pot = pot + pot_local
1035		!! we assume the c code will do the allreduce to get the total potential
1036		!! we could do it right here if we needed to...
1037		endif
1038	<
1038	>
1039		if (do_stress) then
1040		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1041		mpi_comm_world,mpi_err)
1042		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1043		mpi_comm_world,mpi_err)
1044		endif
1045	<
1045	>
1046		#else
1047	<
1047	>
1048		if (do_stress) then
1049		tau = tau_Temp
1050		virial = virial_Temp
1051		endif
1052	<
1052	>
1053		#endif
1054	<
1054	>
1055		end subroutine do_force_loop
1056	<
1056	>
1057		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1058		eFrame, A, f, t, pot, vpair, fpair)
1059
#	Line 910 | Line 1072 | contains
1072		real ( kind = dp ), intent(inout) :: d(3)
1073		integer :: me_i, me_j
1074
1075	+	integer :: iHash
1076	+
1077		r = sqrt(rijsq)
1078		vpair = 0.0d0
1079		fpair(1:3) = 0.0d0
#	Line 922 | Line 1086 | contains
1086		me_j = atid(j)
1087		#endif
1088
1089	<	!    write(*,*) i, j, me_i, me_j
1090	<
1091	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1092	<
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	<
1089	>	iHash = InteractionHash(me_i, me_j)
1090	>
1091	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1092	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1093		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
1094
1095	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1096	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097	+	pot, eFrame, f, t, do_pot)
1098
1099	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1099	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1100
1101	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1102	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1103	<	pot, A, f, t, do_pot)
1101	>	! CHECK ME (RF needs to know about all electrostatic types)
1102	>	call accumulate_rf(i, j, r, eFrame, sw)
1103	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1104		endif
1105	<
1105	>
1106		endif
1107
1108	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1109	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1110	+	pot, A, f, t, do_pot)
1111	+	endif
1112
1113	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1114	<
1115	<	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	<
1113	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1114	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1115	>	pot, A, f, t, do_pot)
1116		endif
1117	+
1118	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1119	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1120	+	pot, A, f, t, do_pot)
1121	+	endif
1122
1123	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1124	<
1125	<	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	<
1123	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1124	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	>	!           pot, A, f, t, do_pot)
1126		endif
1127
1128	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1129	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1130	+	do_pot)
1131	+	endif
1132
1133	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1133	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1134	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1135	>	pot, A, f, t, do_pot)
1136	>	endif
1137
1138	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1139	<	if ( PropertyMap(me_i)%is_Shape .and. &
1140	<	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	<
1138	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1139	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1140	>	pot, A, f, t, do_pot)
1141		endif
1142
1143		end subroutine do_pair
#	Line 999 | Line 1145 | contains
1145		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1146		do_pot, do_stress, eFrame, A, f, t, pot)
1147
1148	<	real( kind = dp ) :: pot, sw
1149	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1150	<	real (kind=dp), dimension(9,nLocal) :: A
1151	<	real (kind=dp), dimension(3,nLocal) :: f
1152	<	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	<
1148	>	real( kind = dp ) :: pot, sw
1149	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1150	>	real (kind=dp), dimension(9,nLocal) :: A
1151	>	real (kind=dp), dimension(3,nLocal) :: f
1152	>	real (kind=dp), dimension(3,nLocal) :: t
1153
1154	+	logical, intent(inout) :: do_pot, do_stress
1155	+	integer, intent(in) :: i, j
1156	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1157	+	real ( kind = dp )                :: r, rc
1158	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1159	+
1160	+	integer :: me_i, me_j, iHash
1161	+
1162		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1163
1164		#ifdef IS_MPI
1165	<	me_i = atid_row(i)
1166	<	me_j = atid_col(j)
1165	>	me_i = atid_row(i)
1166	>	me_j = atid_col(j)
1167		#else
1168	<	me_i = atid(i)
1169	<	me_j = atid(j)
1168	>	me_i = atid(i)
1169	>	me_j = atid(j)
1170		#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
1171
1172	<	q_group_Row = 0.0_dp
1173	<	q_group_Col = 0.0_dp
1174	<
1175	<	eFrame_Row = 0.0_dp
1176	<	eFrame_Col = 0.0_dp
1177	<
1178	<	A_Row = 0.0_dp
1179	<	A_Col = 0.0_dp
1180	<
1181	<	f_Row = 0.0_dp
1182	<	f_Col = 0.0_dp
1183	<	f_Temp = 0.0_dp
1184	<
1185	<	t_Row = 0.0_dp
1186	<	t_Col = 0.0_dp
1187	<	t_Temp = 0.0_dp
1188	<
1189	<	pot_Row = 0.0_dp
1190	<	pot_Col = 0.0_dp
1191	<	pot_Temp = 0.0_dp
1192	<
1193	<	rf_Row = 0.0_dp
1194	<	rf_Col = 0.0_dp
1195	<	rf_Temp = 0.0_dp
1196	<
1197	<	#endif
1198	<
1199	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1200	<	call clean_EAM()
1201	<	endif
1202	<
1203	<	rf = 0.0_dp
1204	<	tau_Temp = 0.0_dp
1205	<	virial_Temp = 0.0_dp
1206	<	end subroutine zero_work_arrays
1207	<
1208	<	function skipThisPair(atom1, atom2) result(skip_it)
1209	<	integer, intent(in) :: atom1
1210	<	integer, intent(in), optional :: atom2
1211	<	logical :: skip_it
1212	<	integer :: unique_id_1, unique_id_2
1213	<	integer :: me_i,me_j
1214	<	integer :: i
1215	<
1216	<	skip_it = .false.
1217	<
1218	<	!! there are a number of reasons to skip a pair or a particle
1219	<	!! mostly we do this to exclude atoms who are involved in short
1220	<	!! range interactions (bonds, bends, torsions), but we also need
1221	<	!! to exclude some overcounted interactions that result from
1222	<	!! the parallel decomposition
1223	<
1224	<	#ifdef IS_MPI
1225	<	!! in MPI, we have to look up the unique IDs for each atom
1226	<	unique_id_1 = AtomRowToGlobal(atom1)
1227	<	#else
1228	<	!! in the normal loop, the atom numbers are unique
1229	<	unique_id_1 = atom1
1230	<	#endif
1231	<
1232	<	!! We were called with only one atom, so just check the global exclude
1233	<	!! list for this atom
1234	<	if (.not. present(atom2)) then
1235	<	do i = 1, nExcludes_global
1236	<	if (excludesGlobal(i) == unique_id_1) then
1237	<	skip_it = .true.
1238	<	return
1239	<	end if
1240	<	end do
1241	<	return
1242	<	end if
1243	<
1244	<	#ifdef IS_MPI
1245	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1172	>	iHash = InteractionHash(me_i, me_j)
1173	>
1174	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1175	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1176	>	endif
1177	>
1178	>	end subroutine do_prepair
1179	>
1180	>
1181	>	subroutine do_preforce(nlocal,pot)
1182	>	integer :: nlocal
1183	>	real( kind = dp ) :: pot
1184	>
1185	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1186	>	call calc_EAM_preforce_Frho(nlocal,pot)
1187	>	endif
1188	>
1189	>
1190	>	end subroutine do_preforce
1191	>
1192	>
1193	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1194	>
1195	>	real (kind = dp), dimension(3) :: q_i
1196	>	real (kind = dp), dimension(3) :: q_j
1197	>	real ( kind = dp ), intent(out) :: r_sq
1198	>	real( kind = dp ) :: d(3), scaled(3)
1199	>	integer i
1200	>
1201	>	d(1:3) = q_j(1:3) - q_i(1:3)
1202	>
1203	>	! Wrap back into periodic box if necessary
1204	>	if ( SIM_uses_PBC ) then
1205	>
1206	>	if( .not.boxIsOrthorhombic ) then
1207	>	! calc the scaled coordinates.
1208	>
1209	>	scaled = matmul(HmatInv, d)
1210	>
1211	>	! wrap the scaled coordinates
1212	>
1213	>	scaled = scaled  - anint(scaled)
1214	>
1215	>
1216	>	! calc the wrapped real coordinates from the wrapped scaled
1217	>	! coordinates
1218	>
1219	>	d = matmul(Hmat,scaled)
1220	>
1221	>	else
1222	>	! calc the scaled coordinates.
1223	>
1224	>	do i = 1, 3
1225	>	scaled(i) = d(i) * HmatInv(i,i)
1226	>
1227	>	! wrap the scaled coordinates
1228	>
1229	>	scaled(i) = scaled(i) - anint(scaled(i))
1230	>
1231	>	! calc the wrapped real coordinates from the wrapped scaled
1232	>	! coordinates
1233	>
1234	>	d(i) = scaled(i)*Hmat(i,i)
1235	>	enddo
1236	>	endif
1237	>
1238	>	endif
1239	>
1240	>	r_sq = dot_product(d,d)
1241	>
1242	>	end subroutine get_interatomic_vector
1243	>
1244	>	subroutine zero_work_arrays()
1245	>
1246		#ifdef IS_MPI
1247	<	!! this situation should only arise in MPI simulations
1248	<	if (unique_id_1 == unique_id_2) then
1249	<	skip_it = .true.
1250	<	return
1251	<	end if
1252	<
1253	<	!! this prevents us from doing the pair on multiple processors
1254	<	if (unique_id_1 < unique_id_2) then
1255	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1256	<	skip_it = .true.
1257	<	return
1258	<	endif
1259	<	else
1260	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1261	<	skip_it = .true.
1262	<	return
1263	<	endif
1264	<	endif
1247	>
1248	>	q_Row = 0.0_dp
1249	>	q_Col = 0.0_dp
1250	>
1251	>	q_group_Row = 0.0_dp
1252	>	q_group_Col = 0.0_dp
1253	>
1254	>	eFrame_Row = 0.0_dp
1255	>	eFrame_Col = 0.0_dp
1256	>
1257	>	A_Row = 0.0_dp
1258	>	A_Col = 0.0_dp
1259	>
1260	>	f_Row = 0.0_dp
1261	>	f_Col = 0.0_dp
1262	>	f_Temp = 0.0_dp
1263	>
1264	>	t_Row = 0.0_dp
1265	>	t_Col = 0.0_dp
1266	>	t_Temp = 0.0_dp
1267	>
1268	>	pot_Row = 0.0_dp
1269	>	pot_Col = 0.0_dp
1270	>	pot_Temp = 0.0_dp
1271	>
1272	>	rf_Row = 0.0_dp
1273	>	rf_Col = 0.0_dp
1274	>	rf_Temp = 0.0_dp
1275	>
1276		#endif
1277	<
1278	<	!! the rest of these situations can happen in all simulations:
1279	<	do i = 1, nExcludes_global
1280	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1281	<	(excludesGlobal(i) == unique_id_2)) then
1282	<	skip_it = .true.
1283	<	return
1284	<	endif
1285	<	enddo
1286	<
1287	<	do i = 1, nSkipsForAtom(atom1)
1288	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1289	<	skip_it = .true.
1290	<	return
1291	<	endif
1292	<	end do
1293	<
1294	<	return
1295	<	end function skipThisPair
1296	<
1297	<	function FF_UsesDirectionalAtoms() result(doesit)
1298	<	logical :: doesit
1299	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1300	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1301	<	FF_uses_GayBerne .or. FF_uses_Shapes
1302	<	end function FF_UsesDirectionalAtoms
1303	<
1304	<	function FF_RequiresPrepairCalc() result(doesit)
1305	<	logical :: doesit
1306	<	doesit = FF_uses_EAM
1307	<	end function FF_RequiresPrepairCalc
1308	<
1309	<	function FF_RequiresPostpairCalc() result(doesit)
1310	<	logical :: doesit
1311	<	doesit = FF_uses_RF
1312	<	end function FF_RequiresPostpairCalc
1313	<
1277	>
1278	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1279	>	call clean_EAM()
1280	>	endif
1281	>
1282	>	rf = 0.0_dp
1283	>	tau_Temp = 0.0_dp
1284	>	virial_Temp = 0.0_dp
1285	>	end subroutine zero_work_arrays
1286	>
1287	>	function skipThisPair(atom1, atom2) result(skip_it)
1288	>	integer, intent(in) :: atom1
1289	>	integer, intent(in), optional :: atom2
1290	>	logical :: skip_it
1291	>	integer :: unique_id_1, unique_id_2
1292	>	integer :: me_i,me_j
1293	>	integer :: i
1294	>
1295	>	skip_it = .false.
1296	>
1297	>	!! there are a number of reasons to skip a pair or a particle
1298	>	!! mostly we do this to exclude atoms who are involved in short
1299	>	!! range interactions (bonds, bends, torsions), but we also need
1300	>	!! to exclude some overcounted interactions that result from
1301	>	!! the parallel decomposition
1302	>
1303	>	#ifdef IS_MPI
1304	>	!! in MPI, we have to look up the unique IDs for each atom
1305	>	unique_id_1 = AtomRowToGlobal(atom1)
1306	>	#else
1307	>	!! in the normal loop, the atom numbers are unique
1308	>	unique_id_1 = atom1
1309	>	#endif
1310	>
1311	>	!! We were called with only one atom, so just check the global exclude
1312	>	!! list for this atom
1313	>	if (.not. present(atom2)) then
1314	>	do i = 1, nExcludes_global
1315	>	if (excludesGlobal(i) == unique_id_1) then
1316	>	skip_it = .true.
1317	>	return
1318	>	end if
1319	>	end do
1320	>	return
1321	>	end if
1322	>
1323	>	#ifdef IS_MPI
1324	>	unique_id_2 = AtomColToGlobal(atom2)
1325	>	#else
1326	>	unique_id_2 = atom2
1327	>	#endif
1328	>
1329	>	#ifdef IS_MPI
1330	>	!! this situation should only arise in MPI simulations
1331	>	if (unique_id_1 == unique_id_2) then
1332	>	skip_it = .true.
1333	>	return
1334	>	end if
1335	>
1336	>	!! this prevents us from doing the pair on multiple processors
1337	>	if (unique_id_1 < unique_id_2) then
1338	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1339	>	skip_it = .true.
1340	>	return
1341	>	endif
1342	>	else
1343	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1344	>	skip_it = .true.
1345	>	return
1346	>	endif
1347	>	endif
1348	>	#endif
1349	>
1350	>	!! the rest of these situations can happen in all simulations:
1351	>	do i = 1, nExcludes_global
1352	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1353	>	(excludesGlobal(i) == unique_id_2)) then
1354	>	skip_it = .true.
1355	>	return
1356	>	endif
1357	>	enddo
1358	>
1359	>	do i = 1, nSkipsForAtom(atom1)
1360	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1361	>	skip_it = .true.
1362	>	return
1363	>	endif
1364	>	end do
1365	>
1366	>	return
1367	>	end function skipThisPair
1368	>
1369	>	function FF_UsesDirectionalAtoms() result(doesit)
1370	>	logical :: doesit
1371	>	doesit = FF_uses_DirectionalAtoms
1372	>	end function FF_UsesDirectionalAtoms
1373	>
1374	>	function FF_RequiresPrepairCalc() result(doesit)
1375	>	logical :: doesit
1376	>	doesit = FF_uses_EAM
1377	>	end function FF_RequiresPrepairCalc
1378	>
1379	>	function FF_RequiresPostpairCalc() result(doesit)
1380	>	logical :: doesit
1381	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1382	>	end function FF_RequiresPostpairCalc
1383	>
1384		#ifdef PROFILE
1385	<	function getforcetime() result(totalforcetime)
1386	<	real(kind=dp) :: totalforcetime
1387	<	totalforcetime = forcetime
1388	<	end function getforcetime
1385	>	function getforcetime() result(totalforcetime)
1386	>	real(kind=dp) :: totalforcetime
1387	>	totalforcetime = forcetime
1388	>	end function getforcetime
1389		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1390
1391	<	subroutine add_stress_tensor(dpair, fpair)
1392	<
1393	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1394	<
1395	<	! because the d vector is the rj - ri vector, and
1396	<	! because fx, fy, fz are the force on atom i, we need a
1397	<	! negative sign here:
1398	<
1399	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1400	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1401	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1402	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1403	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1404	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1405	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1406	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1407	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1408	<
1409	<	virial_Temp = virial_Temp + &
1410	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1411	<
1412	<	end subroutine add_stress_tensor
1413	<
1391	>	!! This cleans componets of force arrays belonging only to fortran
1392	>
1393	>	subroutine add_stress_tensor(dpair, fpair)
1394	>
1395	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1396	>
1397	>	! because the d vector is the rj - ri vector, and
1398	>	! because fx, fy, fz are the force on atom i, we need a
1399	>	! negative sign here:
1400	>
1401	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1402	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1403	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1404	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1405	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1406	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1407	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1408	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1409	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1410	>
1411	>	virial_Temp = virial_Temp + &
1412	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1413	>
1414	>	end subroutine add_stress_tensor
1415	>
1416		end module doForces

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