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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 2342 by chrisfen, Tue Oct 4 19:32:58 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 1.50 2005-10-04 19:32:58 chrisfen Exp $, $Date: 2005-10-04 19:32:58 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $
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.
140	<	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	>	real(kind=dp),save :: listSkin
140	>
141		contains
142
143	<	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)
143	>	subroutine createInteractionHash(status)
144		integer :: nAtypes
145	<	integer :: status
145	>	integer, intent(out) :: status
146		integer :: i
147	<	logical :: thisProperty
148	<	real (kind=DP) :: thisDPproperty
147	>	integer :: j
148	>	integer :: iHash
149	>	!! Test Types
150	>	logical :: i_is_LJ
151	>	logical :: i_is_Elect
152	>	logical :: i_is_Sticky
153	>	logical :: i_is_StickyP
154	>	logical :: i_is_GB
155	>	logical :: i_is_EAM
156	>	logical :: i_is_Shape
157	>	logical :: j_is_LJ
158	>	logical :: j_is_Elect
159	>	logical :: j_is_Sticky
160	>	logical :: j_is_StickyP
161	>	logical :: j_is_GB
162	>	logical :: j_is_EAM
163	>	logical :: j_is_Shape
164	>	real(kind=dp) :: myRcut
165
166	<	status = 0
166	>	status = 0
167
168	+	if (.not. associated(atypes)) then
169	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
170	+	status = -1
171	+	return
172	+	endif
173	+
174		nAtypes = getSize(atypes)
175	<
175	>
176		if (nAtypes == 0) then
177		status = -1
178		return
179		end if
180	<
181	<	if (.not. allocated(PropertyMap)) then
182	<	allocate(PropertyMap(nAtypes))
180	>
181	>	if (.not. allocated(InteractionHash)) then
182	>	allocate(InteractionHash(nAtypes,nAtypes))
183		endif
184
185	+	if (.not. allocated(atypeMaxCutoff)) then
186	+	allocate(atypeMaxCutoff(nAtypes))
187	+	endif
188	+
189		do i = 1, nAtypes
190	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
191	<	PropertyMap(i)%is_Directional = thisProperty
190	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
191	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
192	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
193	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
194	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
195	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
196	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
197
198	<	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
198	>	do j = i, nAtypes
199
200	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
201	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
200	>	iHash = 0
201	>	myRcut = 0.0_dp
202
203	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
204	<	PropertyMap(i)%is_Quadrupole = thisProperty
203	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
204	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
205	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
206	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
207	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
208	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
209	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
210
211	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
212	<	PropertyMap(i)%is_Sticky = thisProperty
211	>	if (i_is_LJ .and. j_is_LJ) then
212	>	iHash = ior(iHash, LJ_PAIR)
213	>	endif
214	>
215	>	if (i_is_Elect .and. j_is_Elect) then
216	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
217	>	endif
218	>
219	>	if (i_is_Sticky .and. j_is_Sticky) then
220	>	iHash = ior(iHash, STICKY_PAIR)
221	>	endif
222
223	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
224	<	PropertyMap(i)%is_GayBerne = thisProperty
225	<
203	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
204	<	PropertyMap(i)%is_EAM = thisProperty
223	>	if (i_is_StickyP .and. j_is_StickyP) then
224	>	iHash = ior(iHash, STICKYPOWER_PAIR)
225	>	endif
226
227	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
228	<	PropertyMap(i)%is_Shape = thisProperty
227	>	if (i_is_EAM .and. j_is_EAM) then
228	>	iHash = ior(iHash, EAM_PAIR)
229	>	endif
230
231	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
232	<	PropertyMap(i)%is_FLARB = thisProperty
231	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
232	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
233	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
234	>
235	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
236	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
237	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
238	>
239	>
240	>	InteractionHash(i,j) = iHash
241	>	InteractionHash(j,i) = iHash
242	>
243	>	end do
244	>
245		end do
246
247	<	havePropertyMap = .true.
247	>	haveInteractionHash = .true.
248	>	end subroutine createInteractionHash
249
250	<	end subroutine createPropertyMap
250	>	subroutine createGtypeCutoffMap(stat)
251
252	+	integer, intent(out), optional :: stat
253	+	logical :: i_is_LJ
254	+	logical :: i_is_Elect
255	+	logical :: i_is_Sticky
256	+	logical :: i_is_StickyP
257	+	logical :: i_is_GB
258	+	logical :: i_is_EAM
259	+	logical :: i_is_Shape
260	+	logical :: GtypeFound
261	+
262	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
263	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
264	+	integer :: nGroupsInRow
265	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
266	+	real(kind=dp) :: biggestAtypeCutoff
267	+
268	+	stat = 0
269	+	if (.not. haveInteractionHash) then
270	+	call createInteractionHash(myStatus)
271	+	if (myStatus .ne. 0) then
272	+	write(default_error, *) 'createInteractionHash failed in doForces!'
273	+	stat = -1
274	+	return
275	+	endif
276	+	endif
277	+	#ifdef IS_MPI
278	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
279	+	#endif
280	+	nAtypes = getSize(atypes)
281	+	! Set all of the initial cutoffs to zero.
282	+	atypeMaxCutoff = 0.0_dp
283	+	do i = 1, nAtypes
284	+	if (SimHasAtype(i)) then
285	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
286	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
287	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
288	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
289	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
290	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
291	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
292	+
293	+
294	+	if (haveDefaultCutoffs) then
295	+	atypeMaxCutoff(i) = defaultRcut
296	+	else
297	+	if (i_is_LJ) then
298	+	thisRcut = getSigma(i) * 2.5_dp
299	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
300	+	endif
301	+	if (i_is_Elect) then
302	+	thisRcut = defaultRcut
303	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
304	+	endif
305	+	if (i_is_Sticky) then
306	+	thisRcut = getStickyCut(i)
307	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308	+	endif
309	+	if (i_is_StickyP) then
310	+	thisRcut = getStickyPowerCut(i)
311	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312	+	endif
313	+	if (i_is_GB) then
314	+	thisRcut = getGayBerneCut(i)
315	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316	+	endif
317	+	if (i_is_EAM) then
318	+	thisRcut = getEAMCut(i)
319	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
320	+	endif
321	+	if (i_is_Shape) then
322	+	thisRcut = getShapeCut(i)
323	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
324	+	endif
325	+	endif
326	+
327	+
328	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
329	+	biggestAtypeCutoff = atypeMaxCutoff(i)
330	+	endif
331	+
332	+	endif
333	+	enddo
334	+
335	+	nGroupTypes = 0
336	+
337	+	istart = 1
338	+	#ifdef IS_MPI
339	+	iend = nGroupsInRow
340	+	#else
341	+	iend = nGroups
342	+	#endif
343	+
344	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
345	+	if(.not.allocated(groupToGtype)) then
346	+	allocate(groupToGtype(iend))
347	+	allocate(groupMaxCutoff(iend))
348	+	allocate(gtypeMaxCutoff(iend))
349	+	groupMaxCutoff = 0.0_dp
350	+	gtypeMaxCutoff = 0.0_dp
351	+	endif
352	+	!! first we do a single loop over the cutoff groups to find the
353	+	!! largest cutoff for any atypes present in this group.  We also
354	+	!! create gtypes at this point.
355	+
356	+	tol = 1.0d-6
357	+
358	+	do i = istart, iend
359	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
360	+	groupMaxCutoff(i) = 0.0_dp
361	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
362	+	atom1 = groupListRow(ia)
363	+	#ifdef IS_MPI
364	+	me_i = atid_row(atom1)
365	+	#else
366	+	me_i = atid(atom1)
367	+	#endif
368	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
369	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
370	+	endif
371	+	enddo
372	+
373	+	if (nGroupTypes.eq.0) then
374	+	nGroupTypes = nGroupTypes + 1
375	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
376	+	groupToGtype(i) = nGroupTypes
377	+	else
378	+	GtypeFound = .false.
379	+	do g = 1, nGroupTypes
380	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
381	+	groupToGtype(i) = g
382	+	GtypeFound = .true.
383	+	endif
384	+	enddo
385	+	if (.not.GtypeFound) then
386	+	nGroupTypes = nGroupTypes + 1
387	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
388	+	groupToGtype(i) = nGroupTypes
389	+	endif
390	+	endif
391	+	enddo
392	+
393	+	!! allocate the gtypeCutoffMap here.
394	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
395	+	!! then we do a double loop over all the group TYPES to find the cutoff
396	+	!! map between groups of two types
397	+
398	+	do i = 1, nGroupTypes
399	+	do j = 1, nGroupTypes
400	+
401	+	select case(cutoffPolicy)
402	+	case(TRADITIONAL_CUTOFF_POLICY)
403	+	thisRcut = maxval(gtypeMaxCutoff)
404	+	case(MIX_CUTOFF_POLICY)
405	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
406	+	case(MAX_CUTOFF_POLICY)
407	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
408	+	case default
409	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
410	+	return
411	+	end select
412	+	gtypeCutoffMap(i,j)%rcut = thisRcut
413	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
414	+	skin = defaultRlist - defaultRcut
415	+	listSkin = skin ! set neighbor list skin thickness
416	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
417	+
418	+	! sanity check
419	+
420	+	if (haveDefaultCutoffs) then
421	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
422	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
423	+	endif
424	+	endif
425	+	enddo
426	+	enddo
427	+
428	+	haveGtypeCutoffMap = .true.
429	+	end subroutine createGtypeCutoffMap
430	+
431	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
432	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
433	+	integer, intent(in) :: cutPolicy
434	+
435	+	defaultRcut = defRcut
436	+	defaultRsw = defRsw
437	+	defaultRlist = defRlist
438	+	cutoffPolicy = cutPolicy
439	+
440	+	haveDefaultCutoffs = .true.
441	+	end subroutine setDefaultCutoffs
442	+
443	+	subroutine setCutoffPolicy(cutPolicy)
444	+
445	+	integer, intent(in) :: cutPolicy
446	+	cutoffPolicy = cutPolicy
447	+	call createGtypeCutoffMap()
448	+	end subroutine setCutoffPolicy
449	+
450	+
451		subroutine setSimVariables()
452		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()
453		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
454		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
455		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
456		SIM_uses_PBC = SimUsesPBC()
#	Line 241 | Line 466 | contains
466		integer :: myStatus
467
468		error = 0
244	–
245	–	if (.not. havePropertyMap) then
469
470	<	myStatus = 0
470	>	if (.not. haveInteractionHash) then
471	>	myStatus = 0
472	>	call createInteractionHash(myStatus)
473	>	if (myStatus .ne. 0) then
474	>	write(default_error, *) 'createInteractionHash failed in doForces!'
475	>	error = -1
476	>	return
477	>	endif
478	>	endif
479
480	<	call createPropertyMap(myStatus)
481	<
480	>	if (.not. haveGtypeCutoffMap) then
481	>	myStatus = 0
482	>	call createGtypeCutoffMap(myStatus)
483		if (myStatus .ne. 0) then
484	<	write(default_error, *) 'createPropertyMap failed in doForces!'
484	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
485		error = -1
486		return
487		endif
#	Line 259 | Line 491 | contains
491		call setSimVariables()
492		endif
493
494	<	if (.not. haveRlist) then
495	<	write(default_error, *) 'rList has not been set in doForces!'
496	<	error = -1
497	<	return
498	<	endif
494	>	!  if (.not. haveRlist) then
495	>	!     write(default_error, *) 'rList has not been set in doForces!'
496	>	!     error = -1
497	>	!     return
498	>	!  endif
499
500		if (.not. haveNeighborList) then
501		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 518 | contains
518		#endif
519		return
520		end subroutine doReadyCheck
289	–
521
291	–	subroutine init_FF(use_RF_c, thisStat)
522
523	<	logical, intent(in) :: use_RF_c
523	>	subroutine init_FF(thisESM, thisStat)
524
525	+	integer, intent(in) :: thisESM
526		integer, intent(out) :: thisStat
527		integer :: my_status, nMatches
528		integer, pointer :: MatchList(:) => null()
#	Line 300 | Line 531 | contains
531		!! assume things are copacetic, unless they aren't
532		thisStat = 0
533
534	<	!! Fortran's version of a cast:
535	<	FF_uses_RF = use_RF_c
305	<
534	>	electrostaticSummationMethod = thisESM
535	>
536		!! init_FF is called *after* all of the atom types have been
537		!! defined in atype_module using the new_atype subroutine.
538		!!
539		!! this will scan through the known atypes and figure out what
540		!! interactions are used by the force field.
541	<
541	>
542		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
543		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
544		FF_uses_GayBerne = .false.
545		FF_uses_EAM = .false.
546	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
546	>
547		call getMatchingElementList(atypes, "is_Directional", .true., &
548		nMatches, MatchList)
549		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
550
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	–
551		call getMatchingElementList(atypes, "is_Dipole", .true., &
552		nMatches, MatchList)
553	<	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
553	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
554
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	–
555		call getMatchingElementList(atypes, "is_GayBerne", .true., &
556		nMatches, MatchList)
557	<	if (nMatches .gt. 0) then
558	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
557	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
558	>
559		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
560		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
561
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
562
388	–	!! Assume sanity (for the sake of argument)
563		haveSaneForceField = .true.
564	<
565	<	!! check to make sure the FF_uses_RF setting makes sense
566	<
567	<	if (FF_uses_dipoles) then
568	<	if (FF_uses_RF) then
564	>
565	>	!! check to make sure the reaction field setting makes sense
566	>
567	>	if (FF_uses_Dipoles) then
568	>	if (electrostaticSummationMethod == REACTION_FIELD) then
569		dielect = getDielect()
570		call initialize_rf(dielect)
571		endif
572		else
573	<	if (FF_uses_RF) then
573	>	if (electrostaticSummationMethod == REACTION_FIELD) then
574		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
575		thisStat = -1
576		haveSaneForceField = .false.
577		return
578		endif
579	<	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
579	>	endif
580
581		if (FF_uses_EAM) then
582	<	call init_EAM_FF(my_status)
582	>	call init_EAM_FF(my_status)
583		if (my_status /= 0) then
584		write(default_error, *) "init_EAM_FF returned a bad status"
585		thisStat = -1
#	Line 433 | Line 597 | contains
597		endif
598		endif
599
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
600		if (.not. haveNeighborList) then
601		!! Create neighbor lists
602		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 606 | contains
606		return
607		endif
608		haveNeighborList = .true.
609	<	endif
610	<
609	>	endif
610	>
611		end subroutine init_FF
451	–
612
613	+
614		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
615		!------------------------------------------------------------->
616		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 660 | contains
660		integer :: localError
661		integer :: propPack_i, propPack_j
662		integer :: loopStart, loopEnd, loop
663	+	integer :: iHash
664	+
665
503	–	real(kind=dp) :: listSkin = 1.0
504	–
666		!! initialize local variables
667	<
667	>
668		#ifdef IS_MPI
669		pot_local = 0.0_dp
670		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 674 | contains
674		#else
675		natoms = nlocal
676		#endif
677	<
677	>
678		call doReadyCheck(localError)
679		if ( localError .ne. 0 ) then
680		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 682 | contains
682		return
683		end if
684		call zero_work_arrays()
685	<
685	>
686		do_pot = do_pot_c
687		do_stress = do_stress_c
688	<
688	>
689		! Gather all information needed by all force loops:
690	<
690	>
691		#ifdef IS_MPI
692	<
692	>
693		call gather(q, q_Row, plan_atom_row_3d)
694		call gather(q, q_Col, plan_atom_col_3d)
695
696		call gather(q_group, q_group_Row, plan_group_row_3d)
697		call gather(q_group, q_group_Col, plan_group_col_3d)
698	<
698	>
699		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
700		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
701		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
702	<
702	>
703		call gather(A, A_Row, plan_atom_row_rotation)
704		call gather(A, A_Col, plan_atom_col_rotation)
705		endif
706	<
706	>
707		#endif
708	<
708	>
709		!! Begin force loop timing:
710		#ifdef PROFILE
711		call cpu_time(forceTimeInitial)
712		nloops = nloops + 1
713		#endif
714	<
714	>
715		loopEnd = PAIR_LOOP
716		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
717		loopStart = PREPAIR_LOOP
#	Line 565 | Line 726 | contains
726		if (loop .eq. loopStart) then
727		#ifdef IS_MPI
728		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
729	<	update_nlist)
729	>	update_nlist)
730		#else
731		call checkNeighborList(nGroups, q_group, listSkin, &
732	<	update_nlist)
732	>	update_nlist)
733		#endif
734		endif
735	<
735	>
736		if (update_nlist) then
737		!! save current configuration and construct neighbor list
738		#ifdef IS_MPI
#	Line 582 | Line 743 | contains
743		neighborListSize = size(list)
744		nlist = 0
745		endif
746	<
746	>
747		istart = 1
748		#ifdef IS_MPI
749		iend = nGroupsInRow
#	Line 592 | Line 753 | contains
753		outer: do i = istart, iend
754
755		if (update_nlist) point(i) = nlist + 1
756	<
756	>
757		n_in_i = groupStartRow(i+1) - groupStartRow(i)
758	<
758	>
759		if (update_nlist) then
760		#ifdef IS_MPI
761		jstart = 1
#	Line 609 | Line 770 | contains
770		! make sure group i has neighbors
771		if (jstart .gt. jend) cycle outer
772		endif
773	<
773	>
774		do jnab = jstart, jend
775		if (update_nlist) then
776		j = jnab
#	Line 618 | Line 779 | contains
779		endif
780
781		#ifdef IS_MPI
782	+	me_j = atid_col(j)
783		call get_interatomic_vector(q_group_Row(:,i), &
784		q_group_Col(:,j), d_grp, rgrpsq)
785		#else
786	+	me_j = atid(j)
787		call get_interatomic_vector(q_group(:,i), &
788		q_group(:,j), d_grp, rgrpsq)
789	<	#endif
789	>	#endif
790
791	<	if (rgrpsq < rlistsq) then
791	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
792		if (update_nlist) then
793		nlist = nlist + 1
794	<
794	>
795		if (nlist > neighborListSize) then
796		#ifdef IS_MPI
797		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 805 | contains
805		end if
806		neighborListSize = size(list)
807		endif
808	<
808	>
809		list(nlist) = j
810		endif
811	<
811	>
812		if (loop .eq. PAIR_LOOP) then
813		vij = 0.0d0
814		fij(1:3) = 0.0d0
815		endif
816	<
816	>
817		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
818		in_switching_region)
819	<
819	>
820		n_in_j = groupStartCol(j+1) - groupStartCol(j)
821	<
821	>
822		do ia = groupStartRow(i), groupStartRow(i+1)-1
823	<
823	>
824		atom1 = groupListRow(ia)
825	<
825	>
826		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
827	<
827	>
828		atom2 = groupListCol(jb)
829	<
829	>
830		if (skipThisPair(atom1, atom2)) cycle inner
831
832		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 868 | contains
868		endif
869		enddo inner
870		enddo
871	<
871	>
872		if (loop .eq. PAIR_LOOP) then
873		if (in_switching_region) then
874		swderiv = vij*dswdr/rgrp
875		fij(1) = fij(1) + swderiv*d_grp(1)
876		fij(2) = fij(2) + swderiv*d_grp(2)
877		fij(3) = fij(3) + swderiv*d_grp(3)
878	<
878	>
879		do ia=groupStartRow(i), groupStartRow(i+1)-1
880		atom1=groupListRow(ia)
881		mf = mfactRow(atom1)
#	Line 726 | Line 889 | contains
889		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
890		#endif
891		enddo
892	<
892	>
893		do jb=groupStartCol(j), groupStartCol(j+1)-1
894		atom2=groupListCol(jb)
895		mf = mfactCol(atom2)
#	Line 741 | Line 904 | contains
904		#endif
905		enddo
906		endif
907	<
907	>
908		if (do_stress) call add_stress_tensor(d_grp, fij)
909		endif
910		end if
911		enddo
912	+
913		enddo outer
914	<
914	>
915		if (update_nlist) then
916		#ifdef IS_MPI
917		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 925 | contains
925		update_nlist = .false.
926		endif
927		endif
928	<
928	>
929		if (loop .eq. PREPAIR_LOOP) then
930		call do_preforce(nlocal, pot)
931		endif
932	<
932	>
933		enddo
934	<
934	>
935		!! Do timing
936		#ifdef PROFILE
937		call cpu_time(forceTimeFinal)
938		forceTime = forceTime + forceTimeFinal - forceTimeInitial
939		#endif
940	<
940	>
941		#ifdef IS_MPI
942		!!distribute forces
943	<
943	>
944		f_temp = 0.0_dp
945		call scatter(f_Row,f_temp,plan_atom_row_3d)
946		do i = 1,nlocal
947		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
948		end do
949	<
949	>
950		f_temp = 0.0_dp
951		call scatter(f_Col,f_temp,plan_atom_col_3d)
952		do i = 1,nlocal
953		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
954		end do
955	<
955	>
956		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
957		t_temp = 0.0_dp
958		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 961 | contains
961		end do
962		t_temp = 0.0_dp
963		call scatter(t_Col,t_temp,plan_atom_col_3d)
964	<
964	>
965		do i = 1,nlocal
966		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
967		end do
968		endif
969	<
969	>
970		if (do_pot) then
971		! scatter/gather pot_row into the members of my column
972		call scatter(pot_Row, pot_Temp, plan_atom_row)
973	<
973	>
974		! scatter/gather pot_local into all other procs
975		! add resultant to get total pot
976		do i = 1, nlocal
977		pot_local = pot_local + pot_Temp(i)
978		enddo
979	<
979	>
980		pot_Temp = 0.0_DP
981	<
981	>
982		call scatter(pot_Col, pot_Temp, plan_atom_col)
983		do i = 1, nlocal
984		pot_local = pot_local + pot_Temp(i)
985		enddo
986	<
986	>
987		endif
988		#endif
989	<
989	>
990		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
991	<
992	<	if (FF_uses_RF .and. SIM_uses_RF) then
993	<
991	>
992	>	if (electrostaticSummationMethod == REACTION_FIELD) then
993	>
994		#ifdef IS_MPI
995		call scatter(rf_Row,rf,plan_atom_row_3d)
996		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 998 | contains
998		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
999		end do
1000		#endif
1001	<
1001	>
1002		do i = 1, nLocal
1003	<
1003	>
1004		rfpot = 0.0_DP
1005		#ifdef IS_MPI
1006		me_i = atid_row(i)
1007		#else
1008		me_i = atid(i)
1009		#endif
1010	+	iHash = InteractionHash(me_i,me_j)
1011
1012	<	if (PropertyMap(me_i)%is_Dipole) then
1013	<
1012	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1013	>
1014		mu_i = getDipoleMoment(me_i)
1015	<
1015	>
1016		!! The reaction field needs to include a self contribution
1017		!! to the field:
1018		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1023 | contains
1023		pot_local = pot_local + rfpot
1024		#else
1025		pot = pot + rfpot
1026	<
1026	>
1027		#endif
1028	<	endif
1028	>	endif
1029		enddo
1030		endif
1031		endif
1032	<
1033	<
1032	>
1033	>
1034		#ifdef IS_MPI
1035	<
1035	>
1036		if (do_pot) then
1037		pot = pot + pot_local
1038		!! we assume the c code will do the allreduce to get the total potential
1039		!! we could do it right here if we needed to...
1040		endif
1041	<
1041	>
1042		if (do_stress) then
1043		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1044		mpi_comm_world,mpi_err)
1045		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1046		mpi_comm_world,mpi_err)
1047		endif
1048	<
1048	>
1049		#else
1050	<
1050	>
1051		if (do_stress) then
1052		tau = tau_Temp
1053		virial = virial_Temp
1054		endif
1055	<
1055	>
1056		#endif
1057	<
1057	>
1058		end subroutine do_force_loop
1059	<
1059	>
1060		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1061		eFrame, A, f, t, pot, vpair, fpair)
1062
#	Line 910 | Line 1075 | contains
1075		real ( kind = dp ), intent(inout) :: d(3)
1076		integer :: me_i, me_j
1077
1078	+	integer :: iHash
1079	+
1080		r = sqrt(rijsq)
1081		vpair = 0.0d0
1082		fpair(1:3) = 0.0d0
#	Line 922 | Line 1089 | contains
1089		me_j = atid(j)
1090		#endif
1091
1092	<	!    write(*,*) i, j, me_i, me_j
1093	<
1094	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1095	<
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	<
1092	>	iHash = InteractionHash(me_i, me_j)
1093	>
1094	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1095	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1096		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
1097
1098	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1099	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1100	+	pot, eFrame, f, t, do_pot)
1101
1102	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1102	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1103
1104	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1105	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	<	pot, A, f, t, do_pot)
1104	>	! CHECK ME (RF needs to know about all electrostatic types)
1105	>	call accumulate_rf(i, j, r, eFrame, sw)
1106	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1107		endif
1108	<
1108	>
1109		endif
1110
1111	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1112	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1113	+	pot, A, f, t, do_pot)
1114	+	endif
1115
1116	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1117	<
1118	<	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	<
1116	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1117	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1118	>	pot, A, f, t, do_pot)
1119		endif
1120	+
1121	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1122	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1123	+	pot, A, f, t, do_pot)
1124	+	endif
1125
1126	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1127	<
1128	<	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	<
1126	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1127	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1128	>	!           pot, A, f, t, do_pot)
1129		endif
1130
1131	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1132	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1133	+	do_pot)
1134	+	endif
1135
1136	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1136	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1137	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1138	>	pot, A, f, t, do_pot)
1139	>	endif
1140
1141	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1142	<	if ( PropertyMap(me_i)%is_Shape .and. &
1143	<	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	<
1141	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1142	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1143	>	pot, A, f, t, do_pot)
1144		endif
1145
1146		end subroutine do_pair
#	Line 999 | Line 1148 | contains
1148		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1149		do_pot, do_stress, eFrame, A, f, t, pot)
1150
1151	<	real( kind = dp ) :: pot, sw
1152	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1153	<	real (kind=dp), dimension(9,nLocal) :: A
1154	<	real (kind=dp), dimension(3,nLocal) :: f
1155	<	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	<
1151	>	real( kind = dp ) :: pot, sw
1152	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1153	>	real (kind=dp), dimension(9,nLocal) :: A
1154	>	real (kind=dp), dimension(3,nLocal) :: f
1155	>	real (kind=dp), dimension(3,nLocal) :: t
1156
1157	+	logical, intent(inout) :: do_pot, do_stress
1158	+	integer, intent(in) :: i, j
1159	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1160	+	real ( kind = dp )                :: r, rc
1161	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1162	+
1163	+	integer :: me_i, me_j, iHash
1164	+
1165		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1166
1167		#ifdef IS_MPI
1168	<	me_i = atid_row(i)
1169	<	me_j = atid_col(j)
1168	>	me_i = atid_row(i)
1169	>	me_j = atid_col(j)
1170		#else
1171	<	me_i = atid(i)
1172	<	me_j = atid(j)
1171	>	me_i = atid(i)
1172	>	me_j = atid(j)
1173		#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
1174
1175	<	q_group_Row = 0.0_dp
1176	<	q_group_Col = 0.0_dp
1177	<
1178	<	eFrame_Row = 0.0_dp
1179	<	eFrame_Col = 0.0_dp
1180	<
1181	<	A_Row = 0.0_dp
1182	<	A_Col = 0.0_dp
1183	<
1184	<	f_Row = 0.0_dp
1185	<	f_Col = 0.0_dp
1186	<	f_Temp = 0.0_dp
1187	<
1188	<	t_Row = 0.0_dp
1189	<	t_Col = 0.0_dp
1190	<	t_Temp = 0.0_dp
1191	<
1192	<	pot_Row = 0.0_dp
1193	<	pot_Col = 0.0_dp
1194	<	pot_Temp = 0.0_dp
1195	<
1196	<	rf_Row = 0.0_dp
1197	<	rf_Col = 0.0_dp
1198	<	rf_Temp = 0.0_dp
1199	<
1200	<	#endif
1201	<
1202	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1203	<	call clean_EAM()
1204	<	endif
1205	<
1206	<	rf = 0.0_dp
1207	<	tau_Temp = 0.0_dp
1208	<	virial_Temp = 0.0_dp
1209	<	end subroutine zero_work_arrays
1210	<
1211	<	function skipThisPair(atom1, atom2) result(skip_it)
1212	<	integer, intent(in) :: atom1
1213	<	integer, intent(in), optional :: atom2
1214	<	logical :: skip_it
1215	<	integer :: unique_id_1, unique_id_2
1216	<	integer :: me_i,me_j
1217	<	integer :: i
1218	<
1219	<	skip_it = .false.
1220	<
1221	<	!! there are a number of reasons to skip a pair or a particle
1222	<	!! mostly we do this to exclude atoms who are involved in short
1223	<	!! range interactions (bonds, bends, torsions), but we also need
1224	<	!! to exclude some overcounted interactions that result from
1225	<	!! the parallel decomposition
1226	<
1227	<	#ifdef IS_MPI
1228	<	!! in MPI, we have to look up the unique IDs for each atom
1229	<	unique_id_1 = AtomRowToGlobal(atom1)
1230	<	#else
1231	<	!! in the normal loop, the atom numbers are unique
1232	<	unique_id_1 = atom1
1233	<	#endif
1234	<
1235	<	!! We were called with only one atom, so just check the global exclude
1236	<	!! list for this atom
1237	<	if (.not. present(atom2)) then
1238	<	do i = 1, nExcludes_global
1239	<	if (excludesGlobal(i) == unique_id_1) then
1240	<	skip_it = .true.
1241	<	return
1242	<	end if
1243	<	end do
1244	<	return
1245	<	end if
1246	<
1247	<	#ifdef IS_MPI
1248	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1175	>	iHash = InteractionHash(me_i, me_j)
1176	>
1177	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1178	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1179	>	endif
1180	>
1181	>	end subroutine do_prepair
1182	>
1183	>
1184	>	subroutine do_preforce(nlocal,pot)
1185	>	integer :: nlocal
1186	>	real( kind = dp ) :: pot
1187	>
1188	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1189	>	call calc_EAM_preforce_Frho(nlocal,pot)
1190	>	endif
1191	>
1192	>
1193	>	end subroutine do_preforce
1194	>
1195	>
1196	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1197	>
1198	>	real (kind = dp), dimension(3) :: q_i
1199	>	real (kind = dp), dimension(3) :: q_j
1200	>	real ( kind = dp ), intent(out) :: r_sq
1201	>	real( kind = dp ) :: d(3), scaled(3)
1202	>	integer i
1203	>
1204	>	d(1:3) = q_j(1:3) - q_i(1:3)
1205	>
1206	>	! Wrap back into periodic box if necessary
1207	>	if ( SIM_uses_PBC ) then
1208	>
1209	>	if( .not.boxIsOrthorhombic ) then
1210	>	! calc the scaled coordinates.
1211	>
1212	>	scaled = matmul(HmatInv, d)
1213	>
1214	>	! wrap the scaled coordinates
1215	>
1216	>	scaled = scaled  - anint(scaled)
1217	>
1218	>
1219	>	! calc the wrapped real coordinates from the wrapped scaled
1220	>	! coordinates
1221	>
1222	>	d = matmul(Hmat,scaled)
1223	>
1224	>	else
1225	>	! calc the scaled coordinates.
1226	>
1227	>	do i = 1, 3
1228	>	scaled(i) = d(i) * HmatInv(i,i)
1229	>
1230	>	! wrap the scaled coordinates
1231	>
1232	>	scaled(i) = scaled(i) - anint(scaled(i))
1233	>
1234	>	! calc the wrapped real coordinates from the wrapped scaled
1235	>	! coordinates
1236	>
1237	>	d(i) = scaled(i)*Hmat(i,i)
1238	>	enddo
1239	>	endif
1240	>
1241	>	endif
1242	>
1243	>	r_sq = dot_product(d,d)
1244	>
1245	>	end subroutine get_interatomic_vector
1246	>
1247	>	subroutine zero_work_arrays()
1248	>
1249		#ifdef IS_MPI
1250	<	!! this situation should only arise in MPI simulations
1251	<	if (unique_id_1 == unique_id_2) then
1252	<	skip_it = .true.
1253	<	return
1254	<	end if
1255	<
1256	<	!! this prevents us from doing the pair on multiple processors
1257	<	if (unique_id_1 < unique_id_2) then
1258	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1259	<	skip_it = .true.
1260	<	return
1261	<	endif
1262	<	else
1263	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1264	<	skip_it = .true.
1265	<	return
1266	<	endif
1267	<	endif
1250	>
1251	>	q_Row = 0.0_dp
1252	>	q_Col = 0.0_dp
1253	>
1254	>	q_group_Row = 0.0_dp
1255	>	q_group_Col = 0.0_dp
1256	>
1257	>	eFrame_Row = 0.0_dp
1258	>	eFrame_Col = 0.0_dp
1259	>
1260	>	A_Row = 0.0_dp
1261	>	A_Col = 0.0_dp
1262	>
1263	>	f_Row = 0.0_dp
1264	>	f_Col = 0.0_dp
1265	>	f_Temp = 0.0_dp
1266	>
1267	>	t_Row = 0.0_dp
1268	>	t_Col = 0.0_dp
1269	>	t_Temp = 0.0_dp
1270	>
1271	>	pot_Row = 0.0_dp
1272	>	pot_Col = 0.0_dp
1273	>	pot_Temp = 0.0_dp
1274	>
1275	>	rf_Row = 0.0_dp
1276	>	rf_Col = 0.0_dp
1277	>	rf_Temp = 0.0_dp
1278	>
1279		#endif
1280	<
1281	<	!! the rest of these situations can happen in all simulations:
1282	<	do i = 1, nExcludes_global
1283	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1284	<	(excludesGlobal(i) == unique_id_2)) then
1285	<	skip_it = .true.
1286	<	return
1287	<	endif
1288	<	enddo
1289	<
1290	<	do i = 1, nSkipsForAtom(atom1)
1291	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1292	<	skip_it = .true.
1293	<	return
1294	<	endif
1295	<	end do
1296	<
1297	<	return
1298	<	end function skipThisPair
1299	<
1300	<	function FF_UsesDirectionalAtoms() result(doesit)
1301	<	logical :: doesit
1302	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1303	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1304	<	FF_uses_GayBerne .or. FF_uses_Shapes
1305	<	end function FF_UsesDirectionalAtoms
1306	<
1307	<	function FF_RequiresPrepairCalc() result(doesit)
1308	<	logical :: doesit
1309	<	doesit = FF_uses_EAM
1310	<	end function FF_RequiresPrepairCalc
1311	<
1312	<	function FF_RequiresPostpairCalc() result(doesit)
1313	<	logical :: doesit
1314	<	doesit = FF_uses_RF
1315	<	end function FF_RequiresPostpairCalc
1316	<
1280	>
1281	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1282	>	call clean_EAM()
1283	>	endif
1284	>
1285	>	rf = 0.0_dp
1286	>	tau_Temp = 0.0_dp
1287	>	virial_Temp = 0.0_dp
1288	>	end subroutine zero_work_arrays
1289	>
1290	>	function skipThisPair(atom1, atom2) result(skip_it)
1291	>	integer, intent(in) :: atom1
1292	>	integer, intent(in), optional :: atom2
1293	>	logical :: skip_it
1294	>	integer :: unique_id_1, unique_id_2
1295	>	integer :: me_i,me_j
1296	>	integer :: i
1297	>
1298	>	skip_it = .false.
1299	>
1300	>	!! there are a number of reasons to skip a pair or a particle
1301	>	!! mostly we do this to exclude atoms who are involved in short
1302	>	!! range interactions (bonds, bends, torsions), but we also need
1303	>	!! to exclude some overcounted interactions that result from
1304	>	!! the parallel decomposition
1305	>
1306	>	#ifdef IS_MPI
1307	>	!! in MPI, we have to look up the unique IDs for each atom
1308	>	unique_id_1 = AtomRowToGlobal(atom1)
1309	>	#else
1310	>	!! in the normal loop, the atom numbers are unique
1311	>	unique_id_1 = atom1
1312	>	#endif
1313	>
1314	>	!! We were called with only one atom, so just check the global exclude
1315	>	!! list for this atom
1316	>	if (.not. present(atom2)) then
1317	>	do i = 1, nExcludes_global
1318	>	if (excludesGlobal(i) == unique_id_1) then
1319	>	skip_it = .true.
1320	>	return
1321	>	end if
1322	>	end do
1323	>	return
1324	>	end if
1325	>
1326	>	#ifdef IS_MPI
1327	>	unique_id_2 = AtomColToGlobal(atom2)
1328	>	#else
1329	>	unique_id_2 = atom2
1330	>	#endif
1331	>
1332	>	#ifdef IS_MPI
1333	>	!! this situation should only arise in MPI simulations
1334	>	if (unique_id_1 == unique_id_2) then
1335	>	skip_it = .true.
1336	>	return
1337	>	end if
1338	>
1339	>	!! this prevents us from doing the pair on multiple processors
1340	>	if (unique_id_1 < unique_id_2) then
1341	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1342	>	skip_it = .true.
1343	>	return
1344	>	endif
1345	>	else
1346	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1347	>	skip_it = .true.
1348	>	return
1349	>	endif
1350	>	endif
1351	>	#endif
1352	>
1353	>	!! the rest of these situations can happen in all simulations:
1354	>	do i = 1, nExcludes_global
1355	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1356	>	(excludesGlobal(i) == unique_id_2)) then
1357	>	skip_it = .true.
1358	>	return
1359	>	endif
1360	>	enddo
1361	>
1362	>	do i = 1, nSkipsForAtom(atom1)
1363	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1364	>	skip_it = .true.
1365	>	return
1366	>	endif
1367	>	end do
1368	>
1369	>	return
1370	>	end function skipThisPair
1371	>
1372	>	function FF_UsesDirectionalAtoms() result(doesit)
1373	>	logical :: doesit
1374	>	doesit = FF_uses_DirectionalAtoms
1375	>	end function FF_UsesDirectionalAtoms
1376	>
1377	>	function FF_RequiresPrepairCalc() result(doesit)
1378	>	logical :: doesit
1379	>	doesit = FF_uses_EAM
1380	>	end function FF_RequiresPrepairCalc
1381	>
1382	>	function FF_RequiresPostpairCalc() result(doesit)
1383	>	logical :: doesit
1384	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1385	>	end function FF_RequiresPostpairCalc
1386	>
1387		#ifdef PROFILE
1388	<	function getforcetime() result(totalforcetime)
1389	<	real(kind=dp) :: totalforcetime
1390	<	totalforcetime = forcetime
1391	<	end function getforcetime
1388	>	function getforcetime() result(totalforcetime)
1389	>	real(kind=dp) :: totalforcetime
1390	>	totalforcetime = forcetime
1391	>	end function getforcetime
1392		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1393
1394	<	subroutine add_stress_tensor(dpair, fpair)
1395	<
1396	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1397	<
1398	<	! because the d vector is the rj - ri vector, and
1399	<	! because fx, fy, fz are the force on atom i, we need a
1400	<	! negative sign here:
1401	<
1402	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1403	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1404	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1405	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1406	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1407	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1408	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1409	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1410	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1411	<
1412	<	virial_Temp = virial_Temp + &
1413	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1414	<
1415	<	end subroutine add_stress_tensor
1416	<
1394	>	!! This cleans componets of force arrays belonging only to fortran
1395	>
1396	>	subroutine add_stress_tensor(dpair, fpair)
1397	>
1398	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1399	>
1400	>	! because the d vector is the rj - ri vector, and
1401	>	! because fx, fy, fz are the force on atom i, we need a
1402	>	! negative sign here:
1403	>
1404	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1405	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1406	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1407	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1408	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1409	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1410	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1411	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1412	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1413	>
1414	>	virial_Temp = virial_Temp + &
1415	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1416	>
1417	>	end subroutine add_stress_tensor
1418	>
1419		end module doForces

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