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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2226 by kdaily, Tue May 17 02:09:25 2005 UTC vs.
Revision 2298 by chuckv, Thu Sep 15 02:48:43 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.16 2005-05-17 02:09:06 kdaily Exp $, $Date: 2005-05-17 02:09:06 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
48	>	!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $
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/fCoulombicCorrection.h"
78	+	#include "UseTheForce/DarkSide/fInteractionMap.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 :: haveRlist = .false.
90	>
91		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
92		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
95		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
99		logical, save :: SIM_uses_RF
100		logical, save :: SIM_requires_postpair_calc
101		logical, save :: SIM_requires_prepair_calc
102		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
103
104	<	real(kind=dp), save :: rlist, rlistsq
104	>	integer, save :: corrMethod
105
106		public :: init_FF
107	+	public :: setDefaultCutoffs
108		public :: do_force_loop
109	<	public :: setRlistDF
109	>	public :: createInteractionHash
110	>	public :: createGtypeCutoffMap
111	>	public :: getStickyCut
112	>	public :: getStickyPowerCut
113	>	public :: getGayBerneCut
114	>	public :: getEAMCut
115	>	public :: getShapeCut
116
117		#ifdef PROFILE
118		public :: getforcetime
#	Line 125 | Line 120 | module doForces
120		real :: forceTimeInitial, forceTimeFinal
121		integer :: nLoops
122		#endif
123	+
124	+	!! Variables for cutoff mapping and interaction mapping
125	+	! Bit hash to determine pair-pair interactions.
126	+	integer, dimension(:,:), allocatable :: InteractionHash
127	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
128	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
129	+	integer, dimension(:), allocatable :: groupToGtype
130	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
131	+	type ::gtypeCutoffs
132	+	real(kind=dp) :: rcut
133	+	real(kind=dp) :: rcutsq
134	+	real(kind=dp) :: rlistsq
135	+	end type gtypeCutoffs
136	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
137
138	<	type :: Properties
139	<	logical :: is_Directional   = .false.
140	<	logical :: is_LennardJones  = .false.
141	<	logical :: is_Electrostatic = .false.
142	<	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	<
138	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
139	>	integer, save :: coulombicCorrection = NONE
140	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
141	>	real(kind=dp),save :: rcuti
142	>
143		contains
144
145	<	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)
145	>	subroutine createInteractionHash(status)
146		integer :: nAtypes
147	<	integer :: status
147	>	integer, intent(out) :: status
148		integer :: i
149	<	logical :: thisProperty
150	<	real (kind=DP) :: thisDPproperty
149	>	integer :: j
150	>	integer :: iHash
151	>	!! Test Types
152	>	logical :: i_is_LJ
153	>	logical :: i_is_Elect
154	>	logical :: i_is_Sticky
155	>	logical :: i_is_StickyP
156	>	logical :: i_is_GB
157	>	logical :: i_is_EAM
158	>	logical :: i_is_Shape
159	>	logical :: j_is_LJ
160	>	logical :: j_is_Elect
161	>	logical :: j_is_Sticky
162	>	logical :: j_is_StickyP
163	>	logical :: j_is_GB
164	>	logical :: j_is_EAM
165	>	logical :: j_is_Shape
166	>	real(kind=dp) :: myRcut
167
168	<	status = 0
168	>	status = 0
169
170	+	if (.not. associated(atypes)) then
171	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
172	+	status = -1
173	+	return
174	+	endif
175	+
176		nAtypes = getSize(atypes)
177	<
177	>
178		if (nAtypes == 0) then
179		status = -1
180		return
181		end if
182	<
183	<	if (.not. allocated(PropertyMap)) then
184	<	allocate(PropertyMap(nAtypes))
182	>
183	>	if (.not. allocated(InteractionHash)) then
184	>	allocate(InteractionHash(nAtypes,nAtypes))
185		endif
186
187	+	if (.not. allocated(atypeMaxCutoff)) then
188	+	allocate(atypeMaxCutoff(nAtypes))
189	+	endif
190	+
191		do i = 1, nAtypes
192	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
193	<	PropertyMap(i)%is_Directional = thisProperty
192	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
193	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
194	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
195	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
196	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
197	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
198	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
199
200	<	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
200	>	do j = i, nAtypes
201
202	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
203	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
202	>	iHash = 0
203	>	myRcut = 0.0_dp
204
205	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
206	<	PropertyMap(i)%is_Quadrupole = thisProperty
205	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
206	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
207	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
208	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
209	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
210	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
211	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
212
213	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
214	<	PropertyMap(i)%is_Sticky = thisProperty
213	>	if (i_is_LJ .and. j_is_LJ) then
214	>	iHash = ior(iHash, LJ_PAIR)
215	>	endif
216	>
217	>	if (i_is_Elect .and. j_is_Elect) then
218	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
219	>	endif
220	>
221	>	if (i_is_Sticky .and. j_is_Sticky) then
222	>	iHash = ior(iHash, STICKY_PAIR)
223	>	endif
224
225	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
226	<	PropertyMap(i)%is_GayBerne = thisProperty
225	>	if (i_is_StickyP .and. j_is_StickyP) then
226	>	iHash = ior(iHash, STICKYPOWER_PAIR)
227	>	endif
228
229	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
230	<	PropertyMap(i)%is_EAM = thisProperty
229	>	if (i_is_EAM .and. j_is_EAM) then
230	>	iHash = ior(iHash, EAM_PAIR)
231	>	endif
232
233	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
234	<	PropertyMap(i)%is_Shape = thisProperty
233	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
234	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
235	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
236
237	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
238	<	PropertyMap(i)%is_FLARB = thisProperty
237	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
238	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
239	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
240	>
241	>
242	>	InteractionHash(i,j) = iHash
243	>	InteractionHash(j,i) = iHash
244	>
245	>	end do
246	>
247		end do
248
249	<	havePropertyMap = .true.
249	>	haveInteractionHash = .true.
250	>	end subroutine createInteractionHash
251
252	<	end subroutine createPropertyMap
252	>	subroutine createGtypeCutoffMap(stat)
253
254	+	integer, intent(out), optional :: stat
255	+	logical :: i_is_LJ
256	+	logical :: i_is_Elect
257	+	logical :: i_is_Sticky
258	+	logical :: i_is_StickyP
259	+	logical :: i_is_GB
260	+	logical :: i_is_EAM
261	+	logical :: i_is_Shape
262	+	logical :: GtypeFound
263	+
264	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
265	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
266	+	integer :: nGroupsInRow
267	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
268	+	real(kind=dp) :: biggestAtypeCutoff
269	+
270	+	stat = 0
271	+	if (.not. haveInteractionHash) then
272	+	call createInteractionHash(myStatus)
273	+	if (myStatus .ne. 0) then
274	+	write(default_error, *) 'createInteractionHash failed in doForces!'
275	+	stat = -1
276	+	return
277	+	endif
278	+	endif
279	+	#ifdef IS_MPI
280	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
281	+	#endif
282	+	nAtypes = getSize(atypes)
283	+	! Set all of the initial cutoffs to zero.
284	+	atypeMaxCutoff = 0.0_dp
285	+	do i = 1, nAtypes
286	+	if (SimHasAtype(i)) then
287	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
288	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
289	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
290	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
291	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
292	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
293	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
294	+
295	+
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	+
325	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
326	+	biggestAtypeCutoff = atypeMaxCutoff(i)
327	+	endif
328	+	endif
329	+	enddo
330	+
331	+	nGroupTypes = 0
332	+
333	+	istart = 1
334	+	#ifdef IS_MPI
335	+	iend = nGroupsInRow
336	+	#else
337	+	iend = nGroups
338	+	#endif
339	+
340	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
341	+	if(.not.allocated(groupToGtype)) then
342	+	allocate(groupToGtype(iend))
343	+	allocate(groupMaxCutoff(iend))
344	+	allocate(gtypeMaxCutoff(iend))
345	+	groupMaxCutoff = 0.0_dp
346	+	gtypeMaxCutoff = 0.0_dp
347	+	endif
348	+	!! first we do a single loop over the cutoff groups to find the
349	+	!! largest cutoff for any atypes present in this group.  We also
350	+	!! create gtypes at this point.
351	+
352	+	tol = 1.0d-6
353	+
354	+	do i = istart, iend
355	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
356	+	groupMaxCutoff(i) = 0.0_dp
357	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
358	+	atom1 = groupListRow(ia)
359	+	#ifdef IS_MPI
360	+	me_i = atid_row(atom1)
361	+	#else
362	+	me_i = atid(atom1)
363	+	#endif
364	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
365	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
366	+	endif
367	+	enddo
368	+
369	+	if (nGroupTypes.eq.0) then
370	+	nGroupTypes = nGroupTypes + 1
371	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
372	+	groupToGtype(i) = nGroupTypes
373	+	else
374	+	GtypeFound = .false.
375	+	do g = 1, nGroupTypes
376	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
377	+	groupToGtype(i) = g
378	+	GtypeFound = .true.
379	+	endif
380	+	enddo
381	+	if (.not.GtypeFound) then
382	+	nGroupTypes = nGroupTypes + 1
383	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
384	+	groupToGtype(i) = nGroupTypes
385	+	endif
386	+	endif
387	+	enddo
388	+
389	+	!! allocate the gtypeCutoffMap here.
390	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
391	+	!! then we do a double loop over all the group TYPES to find the cutoff
392	+	!! map between groups of two types
393	+
394	+	do i = 1, nGroupTypes
395	+	do j = 1, nGroupTypes
396	+
397	+	select case(cutoffPolicy)
398	+	case(TRADITIONAL_CUTOFF_POLICY)
399	+	thisRcut = maxval(gtypeMaxCutoff)
400	+	case(MIX_CUTOFF_POLICY)
401	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
402	+	case(MAX_CUTOFF_POLICY)
403	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
404	+	case default
405	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
406	+	return
407	+	end select
408	+	gtypeCutoffMap(i,j)%rcut = thisRcut
409	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
410	+	skin = defaultRlist - defaultRcut
411	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
412	+
413	+	enddo
414	+	enddo
415	+
416	+	haveGtypeCutoffMap = .true.
417	+	end subroutine createGtypeCutoffMap
418	+
419	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
420	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
421	+	integer, intent(in) :: cutPolicy
422	+
423	+	defaultRcut = defRcut
424	+	defaultRsw = defRsw
425	+	defaultRlist = defRlist
426	+	cutoffPolicy = cutPolicy
427	+	rcuti = 1.0_dp / defaultRcut
428	+	end subroutine setDefaultCutoffs
429	+
430	+	subroutine setCutoffPolicy(cutPolicy)
431	+
432	+	integer, intent(in) :: cutPolicy
433	+	cutoffPolicy = cutPolicy
434	+	call createGtypeCutoffMap()
435	+	end subroutine setCutoffPolicy
436	+
437	+
438		subroutine setSimVariables()
439		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()
440		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
441		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
442		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
443		SIM_uses_PBC = SimUsesPBC()
444	+	SIM_uses_RF = SimUsesRF()
445
446		haveSIMvariables = .true.
447
#	Line 241 | Line 454 | contains
454		integer :: myStatus
455
456		error = 0
244	–
245	–	if (.not. havePropertyMap) then
457
458	<	myStatus = 0
458	>	if (.not. haveInteractionHash) then
459	>	myStatus = 0
460	>	call createInteractionHash(myStatus)
461	>	if (myStatus .ne. 0) then
462	>	write(default_error, *) 'createInteractionHash failed in doForces!'
463	>	error = -1
464	>	return
465	>	endif
466	>	endif
467
468	<	call createPropertyMap(myStatus)
469	<
468	>	if (.not. haveGtypeCutoffMap) then
469	>	myStatus = 0
470	>	call createGtypeCutoffMap(myStatus)
471		if (myStatus .ne. 0) then
472	<	write(default_error, *) 'createPropertyMap failed in doForces!'
472	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
473		error = -1
474		return
475		endif
#	Line 259 | Line 479 | contains
479		call setSimVariables()
480		endif
481
482	<	if (.not. haveRlist) then
483	<	write(default_error, *) 'rList has not been set in doForces!'
484	<	error = -1
485	<	return
486	<	endif
482	>	!  if (.not. haveRlist) then
483	>	!     write(default_error, *) 'rList has not been set in doForces!'
484	>	!     error = -1
485	>	!     return
486	>	!  endif
487
488		if (.not. haveNeighborList) then
489		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 506 | contains
506		#endif
507		return
508		end subroutine doReadyCheck
289	–
509
291	–	subroutine init_FF(use_RF_c, thisStat)
510
511	<	logical, intent(in) :: use_RF_c
511	>	subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat)
512
513	+	logical, intent(in) :: use_RF
514	+	integer, intent(in) :: correctionMethod
515	+	real(kind=dp), intent(in) :: dampingAlpha
516		integer, intent(out) :: thisStat
517		integer :: my_status, nMatches
518		integer, pointer :: MatchList(:) => null()
#	Line 301 | Line 522 | contains
522		thisStat = 0
523
524		!! Fortran's version of a cast:
525	<	FF_uses_RF = use_RF_c
526	<
525	>	FF_uses_RF = use_RF
526	>
527	>	!! set the electrostatic correction method
528	>	select case(coulombicCorrection)
529	>	case(NONE)
530	>	corrMethod = 0
531	>	case(UNDAMPED_WOLF)
532	>	corrMethod = 1
533	>	case(WOLF)
534	>	corrMethod = 2
535	>	case (REACTION_FIELD)
536	>	corrMethod = 3
537	>	case default
538	>	call handleError("init_FF", "Unknown Coulombic Correction Method")
539	>	return
540	>	end select
541	>
542		!! init_FF is called *after* all of the atom types have been
543		!! defined in atype_module using the new_atype subroutine.
544		!!
545		!! this will scan through the known atypes and figure out what
546		!! interactions are used by the force field.
547	<
547	>
548		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
549		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
550		FF_uses_GayBerne = .false.
551		FF_uses_EAM = .false.
552	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
552	>
553		call getMatchingElementList(atypes, "is_Directional", .true., &
554		nMatches, MatchList)
555		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
556
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	–
557		call getMatchingElementList(atypes, "is_Dipole", .true., &
558		nMatches, MatchList)
559	<	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
559	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
560
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	–
561		call getMatchingElementList(atypes, "is_GayBerne", .true., &
562		nMatches, MatchList)
563	<	if (nMatches .gt. 0) then
564	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
563	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
564	>
565		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
566		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
567
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
568
388	–	!! Assume sanity (for the sake of argument)
569		haveSaneForceField = .true.
570	<
570	>
571		!! check to make sure the FF_uses_RF setting makes sense
572	<
573	<	if (FF_uses_dipoles) then
572	>
573	>	if (FF_uses_Dipoles) then
574		if (FF_uses_RF) then
575		dielect = getDielect()
576		call initialize_rf(dielect)
577		endif
578		else
579	<	if (FF_uses_RF) then
579	>	if ((corrMethod == 3) .or. FF_uses_RF) then
580		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
581		thisStat = -1
582		haveSaneForceField = .false.
583		return
584		endif
585	<	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
585	>	endif
586
587		if (FF_uses_EAM) then
588	<	call init_EAM_FF(my_status)
588	>	call init_EAM_FF(my_status)
589		if (my_status /= 0) then
590		write(default_error, *) "init_EAM_FF returned a bad status"
591		thisStat = -1
#	Line 433 | Line 603 | contains
603		endif
604		endif
605
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
606		if (.not. haveNeighborList) then
607		!! Create neighbor lists
608		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 612 | contains
612		return
613		endif
614		haveNeighborList = .true.
615	<	endif
616	<
615	>	endif
616	>
617		end subroutine init_FF
451	–
618
619	+
620		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
621		!------------------------------------------------------------->
622		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 666 | contains
666		integer :: localError
667		integer :: propPack_i, propPack_j
668		integer :: loopStart, loopEnd, loop
669	<
669	>	integer :: iHash
670		real(kind=dp) :: listSkin = 1.0
671	<
671	>
672		!! initialize local variables
673	<
673	>
674		#ifdef IS_MPI
675		pot_local = 0.0_dp
676		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 680 | contains
680		#else
681		natoms = nlocal
682		#endif
683	<
683	>
684		call doReadyCheck(localError)
685		if ( localError .ne. 0 ) then
686		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 688 | contains
688		return
689		end if
690		call zero_work_arrays()
691	<
691	>
692		do_pot = do_pot_c
693		do_stress = do_stress_c
694	<
694	>
695		! Gather all information needed by all force loops:
696	<
696	>
697		#ifdef IS_MPI
698	<
698	>
699		call gather(q, q_Row, plan_atom_row_3d)
700		call gather(q, q_Col, plan_atom_col_3d)
701
702		call gather(q_group, q_group_Row, plan_group_row_3d)
703		call gather(q_group, q_group_Col, plan_group_col_3d)
704	<
704	>
705		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
706		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
707		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
708	<
708	>
709		call gather(A, A_Row, plan_atom_row_rotation)
710		call gather(A, A_Col, plan_atom_col_rotation)
711		endif
712	<
712	>
713		#endif
714	<
714	>
715		!! Begin force loop timing:
716		#ifdef PROFILE
717		call cpu_time(forceTimeInitial)
718		nloops = nloops + 1
719		#endif
720	<
720	>
721		loopEnd = PAIR_LOOP
722		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
723		loopStart = PREPAIR_LOOP
#	Line 565 | Line 732 | contains
732		if (loop .eq. loopStart) then
733		#ifdef IS_MPI
734		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
735	<	update_nlist)
735	>	update_nlist)
736		#else
737		call checkNeighborList(nGroups, q_group, listSkin, &
738	<	update_nlist)
738	>	update_nlist)
739		#endif
740		endif
741	<
741	>
742		if (update_nlist) then
743		!! save current configuration and construct neighbor list
744		#ifdef IS_MPI
#	Line 582 | Line 749 | contains
749		neighborListSize = size(list)
750		nlist = 0
751		endif
752	<
752	>
753		istart = 1
754		#ifdef IS_MPI
755		iend = nGroupsInRow
#	Line 592 | Line 759 | contains
759		outer: do i = istart, iend
760
761		if (update_nlist) point(i) = nlist + 1
762	<
762	>
763		n_in_i = groupStartRow(i+1) - groupStartRow(i)
764	<
764	>
765		if (update_nlist) then
766		#ifdef IS_MPI
767		jstart = 1
#	Line 609 | Line 776 | contains
776		! make sure group i has neighbors
777		if (jstart .gt. jend) cycle outer
778		endif
779	<
779	>
780		do jnab = jstart, jend
781		if (update_nlist) then
782		j = jnab
#	Line 618 | Line 785 | contains
785		endif
786
787		#ifdef IS_MPI
788	+	me_j = atid_col(j)
789		call get_interatomic_vector(q_group_Row(:,i), &
790		q_group_Col(:,j), d_grp, rgrpsq)
791		#else
792	+	me_j = atid(j)
793		call get_interatomic_vector(q_group(:,i), &
794		q_group(:,j), d_grp, rgrpsq)
795		#endif
796
797	<	if (rgrpsq < rlistsq) then
797	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
798		if (update_nlist) then
799		nlist = nlist + 1
800	<
800	>
801		if (nlist > neighborListSize) then
802		#ifdef IS_MPI
803		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 811 | contains
811		end if
812		neighborListSize = size(list)
813		endif
814	<
814	>
815		list(nlist) = j
816		endif
817	<
817	>
818		if (loop .eq. PAIR_LOOP) then
819		vij = 0.0d0
820		fij(1:3) = 0.0d0
821		endif
822	<
822	>
823		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
824		in_switching_region)
825	<
825	>
826		n_in_j = groupStartCol(j+1) - groupStartCol(j)
827	<
827	>
828		do ia = groupStartRow(i), groupStartRow(i+1)-1
829	<
829	>
830		atom1 = groupListRow(ia)
831	<
831	>
832		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
833	<
833	>
834		atom2 = groupListCol(jb)
835	<
835	>
836		if (skipThisPair(atom1, atom2)) cycle inner
837
838		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 874 | contains
874		endif
875		enddo inner
876		enddo
877	<
877	>
878		if (loop .eq. PAIR_LOOP) then
879		if (in_switching_region) then
880		swderiv = vij*dswdr/rgrp
881		fij(1) = fij(1) + swderiv*d_grp(1)
882		fij(2) = fij(2) + swderiv*d_grp(2)
883		fij(3) = fij(3) + swderiv*d_grp(3)
884	<
884	>
885		do ia=groupStartRow(i), groupStartRow(i+1)-1
886		atom1=groupListRow(ia)
887		mf = mfactRow(atom1)
#	Line 726 | Line 895 | contains
895		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
896		#endif
897		enddo
898	<
898	>
899		do jb=groupStartCol(j), groupStartCol(j+1)-1
900		atom2=groupListCol(jb)
901		mf = mfactCol(atom2)
#	Line 741 | Line 910 | contains
910		#endif
911		enddo
912		endif
913	<
913	>
914		if (do_stress) call add_stress_tensor(d_grp, fij)
915		endif
916		end if
917		enddo
918		enddo outer
919	<
919	>
920		if (update_nlist) then
921		#ifdef IS_MPI
922		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 930 | contains
930		update_nlist = .false.
931		endif
932		endif
933	<
933	>
934		if (loop .eq. PREPAIR_LOOP) then
935		call do_preforce(nlocal, pot)
936		endif
937	<
937	>
938		enddo
939	<
939	>
940		!! Do timing
941		#ifdef PROFILE
942		call cpu_time(forceTimeFinal)
943		forceTime = forceTime + forceTimeFinal - forceTimeInitial
944		#endif
945	<
945	>
946		#ifdef IS_MPI
947		!!distribute forces
948	<
948	>
949		f_temp = 0.0_dp
950		call scatter(f_Row,f_temp,plan_atom_row_3d)
951		do i = 1,nlocal
952		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
953		end do
954	<
954	>
955		f_temp = 0.0_dp
956		call scatter(f_Col,f_temp,plan_atom_col_3d)
957		do i = 1,nlocal
958		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
959		end do
960	<
960	>
961		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
962		t_temp = 0.0_dp
963		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 966 | contains
966		end do
967		t_temp = 0.0_dp
968		call scatter(t_Col,t_temp,plan_atom_col_3d)
969	<
969	>
970		do i = 1,nlocal
971		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
972		end do
973		endif
974	<
974	>
975		if (do_pot) then
976		! scatter/gather pot_row into the members of my column
977		call scatter(pot_Row, pot_Temp, plan_atom_row)
978	<
978	>
979		! scatter/gather pot_local into all other procs
980		! add resultant to get total pot
981		do i = 1, nlocal
982		pot_local = pot_local + pot_Temp(i)
983		enddo
984	<
984	>
985		pot_Temp = 0.0_DP
986	<
986	>
987		call scatter(pot_Col, pot_Temp, plan_atom_col)
988		do i = 1, nlocal
989		pot_local = pot_local + pot_Temp(i)
990		enddo
991	<
991	>
992		endif
993		#endif
994	<
994	>
995		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
996	<
997	<	if (FF_uses_RF .and. SIM_uses_RF) then
998	<
996	>
997	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
998	>
999		#ifdef IS_MPI
1000		call scatter(rf_Row,rf,plan_atom_row_3d)
1001		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 1003 | contains
1003		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1004		end do
1005		#endif
1006	<
1006	>
1007		do i = 1, nLocal
1008	<
1008	>
1009		rfpot = 0.0_DP
1010		#ifdef IS_MPI
1011		me_i = atid_row(i)
1012		#else
1013		me_i = atid(i)
1014		#endif
1015	+	iHash = InteractionHash(me_i,me_j)
1016
1017	<	if (PropertyMap(me_i)%is_Dipole) then
1018	<
1017	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1018	>
1019		mu_i = getDipoleMoment(me_i)
1020	<
1020	>
1021		!! The reaction field needs to include a self contribution
1022		!! to the field:
1023		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1028 | contains
1028		pot_local = pot_local + rfpot
1029		#else
1030		pot = pot + rfpot
1031	<
1031	>
1032		#endif
1033	<	endif
1033	>	endif
1034		enddo
1035		endif
1036		endif
1037	<
1038	<
1037	>
1038	>
1039		#ifdef IS_MPI
1040	<
1040	>
1041		if (do_pot) then
1042		pot = pot + pot_local
1043		!! we assume the c code will do the allreduce to get the total potential
1044		!! we could do it right here if we needed to...
1045		endif
1046	<
1046	>
1047		if (do_stress) then
1048		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1049		mpi_comm_world,mpi_err)
1050		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1051		mpi_comm_world,mpi_err)
1052		endif
1053	<
1053	>
1054		#else
1055	<
1055	>
1056		if (do_stress) then
1057		tau = tau_Temp
1058		virial = virial_Temp
1059		endif
1060	<
1060	>
1061		#endif
1062	<
1062	>
1063		end subroutine do_force_loop
1064	<
1064	>
1065		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1066		eFrame, A, f, t, pot, vpair, fpair)
1067
#	Line 910 | Line 1080 | contains
1080		real ( kind = dp ), intent(inout) :: d(3)
1081		integer :: me_i, me_j
1082
1083	+	integer :: iHash
1084	+
1085		r = sqrt(rijsq)
1086		vpair = 0.0d0
1087		fpair(1:3) = 0.0d0
#	Line 922 | Line 1094 | contains
1094		me_j = atid(j)
1095		#endif
1096
1097	<	!    write(*,*) i, j, me_i, me_j
1098	<
1099	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1100	<
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	<
1097	>	iHash = InteractionHash(me_i, me_j)
1098	>
1099	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1100	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1101		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
1102
1103	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1104	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1105	+	pot, eFrame, f, t, do_pot, corrMethod, rcuti)
1106
1107	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1107	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
1108
1109	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1110	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	<	pot, A, f, t, do_pot)
1109	>	! CHECK ME (RF needs to know about all electrostatic types)
1110	>	call accumulate_rf(i, j, r, eFrame, sw)
1111	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1112		endif
1113	<
1113	>
1114		endif
1115
1116	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1117	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1118	+	pot, A, f, t, do_pot)
1119	+	endif
1120
1121	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1122	<
1123	<	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	<
1121	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1122	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1123	>	pot, A, f, t, do_pot)
1124		endif
1125	+
1126	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1127	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1128	+	pot, A, f, t, do_pot)
1129	+	endif
1130
1131	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1132	<
1133	<	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	<
1131	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1132	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1133	>	!           pot, A, f, t, do_pot)
1134		endif
1135
1136	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1137	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1138	+	do_pot)
1139	+	endif
1140
1141	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1141	>	if ( iand(iHash, SHAPE_PAIR).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	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1147	<	if ( PropertyMap(me_i)%is_Shape .and. &
1148	<	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	<
1146	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1147	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1148	>	pot, A, f, t, do_pot)
1149		endif
1150
1151		end subroutine do_pair
#	Line 999 | Line 1153 | contains
1153		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1154		do_pot, do_stress, eFrame, A, f, t, pot)
1155
1156	<	real( kind = dp ) :: pot, sw
1157	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1158	<	real (kind=dp), dimension(9,nLocal) :: A
1159	<	real (kind=dp), dimension(3,nLocal) :: f
1160	<	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	<
1156	>	real( kind = dp ) :: pot, sw
1157	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1158	>	real (kind=dp), dimension(9,nLocal) :: A
1159	>	real (kind=dp), dimension(3,nLocal) :: f
1160	>	real (kind=dp), dimension(3,nLocal) :: t
1161
1162	+	logical, intent(inout) :: do_pot, do_stress
1163	+	integer, intent(in) :: i, j
1164	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1165	+	real ( kind = dp )                :: r, rc
1166	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1167	+
1168	+	integer :: me_i, me_j, iHash
1169	+
1170		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1171
1172		#ifdef IS_MPI
1173	<	me_i = atid_row(i)
1174	<	me_j = atid_col(j)
1173	>	me_i = atid_row(i)
1174	>	me_j = atid_col(j)
1175		#else
1176	<	me_i = atid(i)
1177	<	me_j = atid(j)
1176	>	me_i = atid(i)
1177	>	me_j = atid(j)
1178		#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
1179
1180	<	q_group_Row = 0.0_dp
1181	<	q_group_Col = 0.0_dp
1182	<
1183	<	eFrame_Row = 0.0_dp
1184	<	eFrame_Col = 0.0_dp
1185	<
1186	<	A_Row = 0.0_dp
1187	<	A_Col = 0.0_dp
1188	<
1189	<	f_Row = 0.0_dp
1190	<	f_Col = 0.0_dp
1191	<	f_Temp = 0.0_dp
1192	<
1193	<	t_Row = 0.0_dp
1194	<	t_Col = 0.0_dp
1195	<	t_Temp = 0.0_dp
1196	<
1197	<	pot_Row = 0.0_dp
1198	<	pot_Col = 0.0_dp
1199	<	pot_Temp = 0.0_dp
1200	<
1201	<	rf_Row = 0.0_dp
1202	<	rf_Col = 0.0_dp
1203	<	rf_Temp = 0.0_dp
1204	<
1205	<	#endif
1206	<
1207	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1208	<	call clean_EAM()
1209	<	endif
1210	<
1211	<	rf = 0.0_dp
1212	<	tau_Temp = 0.0_dp
1213	<	virial_Temp = 0.0_dp
1214	<	end subroutine zero_work_arrays
1215	<
1216	<	function skipThisPair(atom1, atom2) result(skip_it)
1217	<	integer, intent(in) :: atom1
1218	<	integer, intent(in), optional :: atom2
1219	<	logical :: skip_it
1220	<	integer :: unique_id_1, unique_id_2
1221	<	integer :: me_i,me_j
1222	<	integer :: i
1223	<
1224	<	skip_it = .false.
1225	<
1226	<	!! there are a number of reasons to skip a pair or a particle
1227	<	!! mostly we do this to exclude atoms who are involved in short
1228	<	!! range interactions (bonds, bends, torsions), but we also need
1229	<	!! to exclude some overcounted interactions that result from
1230	<	!! the parallel decomposition
1231	<
1232	<	#ifdef IS_MPI
1233	<	!! in MPI, we have to look up the unique IDs for each atom
1234	<	unique_id_1 = AtomRowToGlobal(atom1)
1235	<	#else
1236	<	!! in the normal loop, the atom numbers are unique
1237	<	unique_id_1 = atom1
1238	<	#endif
1239	<
1240	<	!! We were called with only one atom, so just check the global exclude
1241	<	!! list for this atom
1242	<	if (.not. present(atom2)) then
1243	<	do i = 1, nExcludes_global
1244	<	if (excludesGlobal(i) == unique_id_1) then
1245	<	skip_it = .true.
1246	<	return
1247	<	end if
1248	<	end do
1249	<	return
1250	<	end if
1251	<
1252	<	#ifdef IS_MPI
1253	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1180	>	iHash = InteractionHash(me_i, me_j)
1181	>
1182	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1183	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1184	>	endif
1185	>
1186	>	end subroutine do_prepair
1187	>
1188	>
1189	>	subroutine do_preforce(nlocal,pot)
1190	>	integer :: nlocal
1191	>	real( kind = dp ) :: pot
1192	>
1193	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1194	>	call calc_EAM_preforce_Frho(nlocal,pot)
1195	>	endif
1196	>
1197	>
1198	>	end subroutine do_preforce
1199	>
1200	>
1201	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1202	>
1203	>	real (kind = dp), dimension(3) :: q_i
1204	>	real (kind = dp), dimension(3) :: q_j
1205	>	real ( kind = dp ), intent(out) :: r_sq
1206	>	real( kind = dp ) :: d(3), scaled(3)
1207	>	integer i
1208	>
1209	>	d(1:3) = q_j(1:3) - q_i(1:3)
1210	>
1211	>	! Wrap back into periodic box if necessary
1212	>	if ( SIM_uses_PBC ) then
1213	>
1214	>	if( .not.boxIsOrthorhombic ) then
1215	>	! calc the scaled coordinates.
1216	>
1217	>	scaled = matmul(HmatInv, d)
1218	>
1219	>	! wrap the scaled coordinates
1220	>
1221	>	scaled = scaled  - anint(scaled)
1222	>
1223	>
1224	>	! calc the wrapped real coordinates from the wrapped scaled
1225	>	! coordinates
1226	>
1227	>	d = matmul(Hmat,scaled)
1228	>
1229	>	else
1230	>	! calc the scaled coordinates.
1231	>
1232	>	do i = 1, 3
1233	>	scaled(i) = d(i) * HmatInv(i,i)
1234	>
1235	>	! wrap the scaled coordinates
1236	>
1237	>	scaled(i) = scaled(i) - anint(scaled(i))
1238	>
1239	>	! calc the wrapped real coordinates from the wrapped scaled
1240	>	! coordinates
1241	>
1242	>	d(i) = scaled(i)*Hmat(i,i)
1243	>	enddo
1244	>	endif
1245	>
1246	>	endif
1247	>
1248	>	r_sq = dot_product(d,d)
1249	>
1250	>	end subroutine get_interatomic_vector
1251	>
1252	>	subroutine zero_work_arrays()
1253	>
1254		#ifdef IS_MPI
1255	<	!! this situation should only arise in MPI simulations
1256	<	if (unique_id_1 == unique_id_2) then
1257	<	skip_it = .true.
1258	<	return
1259	<	end if
1260	<
1261	<	!! this prevents us from doing the pair on multiple processors
1262	<	if (unique_id_1 < unique_id_2) then
1263	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1264	<	skip_it = .true.
1265	<	return
1266	<	endif
1267	<	else
1268	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1269	<	skip_it = .true.
1270	<	return
1271	<	endif
1272	<	endif
1255	>
1256	>	q_Row = 0.0_dp
1257	>	q_Col = 0.0_dp
1258	>
1259	>	q_group_Row = 0.0_dp
1260	>	q_group_Col = 0.0_dp
1261	>
1262	>	eFrame_Row = 0.0_dp
1263	>	eFrame_Col = 0.0_dp
1264	>
1265	>	A_Row = 0.0_dp
1266	>	A_Col = 0.0_dp
1267	>
1268	>	f_Row = 0.0_dp
1269	>	f_Col = 0.0_dp
1270	>	f_Temp = 0.0_dp
1271	>
1272	>	t_Row = 0.0_dp
1273	>	t_Col = 0.0_dp
1274	>	t_Temp = 0.0_dp
1275	>
1276	>	pot_Row = 0.0_dp
1277	>	pot_Col = 0.0_dp
1278	>	pot_Temp = 0.0_dp
1279	>
1280	>	rf_Row = 0.0_dp
1281	>	rf_Col = 0.0_dp
1282	>	rf_Temp = 0.0_dp
1283	>
1284		#endif
1285	<
1286	<	!! the rest of these situations can happen in all simulations:
1287	<	do i = 1, nExcludes_global
1288	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1289	<	(excludesGlobal(i) == unique_id_2)) then
1290	<	skip_it = .true.
1291	<	return
1292	<	endif
1293	<	enddo
1294	<
1295	<	do i = 1, nSkipsForAtom(atom1)
1296	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1297	<	skip_it = .true.
1298	<	return
1299	<	endif
1300	<	end do
1301	<
1302	<	return
1303	<	end function skipThisPair
1304	<
1305	<	function FF_UsesDirectionalAtoms() result(doesit)
1306	<	logical :: doesit
1307	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1308	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1309	<	FF_uses_GayBerne .or. FF_uses_Shapes
1310	<	end function FF_UsesDirectionalAtoms
1311	<
1312	<	function FF_RequiresPrepairCalc() result(doesit)
1313	<	logical :: doesit
1314	<	doesit = FF_uses_EAM
1315	<	end function FF_RequiresPrepairCalc
1316	<
1317	<	function FF_RequiresPostpairCalc() result(doesit)
1318	<	logical :: doesit
1319	<	doesit = FF_uses_RF
1320	<	end function FF_RequiresPostpairCalc
1321	<
1285	>
1286	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1287	>	call clean_EAM()
1288	>	endif
1289	>
1290	>	rf = 0.0_dp
1291	>	tau_Temp = 0.0_dp
1292	>	virial_Temp = 0.0_dp
1293	>	end subroutine zero_work_arrays
1294	>
1295	>	function skipThisPair(atom1, atom2) result(skip_it)
1296	>	integer, intent(in) :: atom1
1297	>	integer, intent(in), optional :: atom2
1298	>	logical :: skip_it
1299	>	integer :: unique_id_1, unique_id_2
1300	>	integer :: me_i,me_j
1301	>	integer :: i
1302	>
1303	>	skip_it = .false.
1304	>
1305	>	!! there are a number of reasons to skip a pair or a particle
1306	>	!! mostly we do this to exclude atoms who are involved in short
1307	>	!! range interactions (bonds, bends, torsions), but we also need
1308	>	!! to exclude some overcounted interactions that result from
1309	>	!! the parallel decomposition
1310	>
1311	>	#ifdef IS_MPI
1312	>	!! in MPI, we have to look up the unique IDs for each atom
1313	>	unique_id_1 = AtomRowToGlobal(atom1)
1314	>	#else
1315	>	!! in the normal loop, the atom numbers are unique
1316	>	unique_id_1 = atom1
1317	>	#endif
1318	>
1319	>	!! We were called with only one atom, so just check the global exclude
1320	>	!! list for this atom
1321	>	if (.not. present(atom2)) then
1322	>	do i = 1, nExcludes_global
1323	>	if (excludesGlobal(i) == unique_id_1) then
1324	>	skip_it = .true.
1325	>	return
1326	>	end if
1327	>	end do
1328	>	return
1329	>	end if
1330	>
1331	>	#ifdef IS_MPI
1332	>	unique_id_2 = AtomColToGlobal(atom2)
1333	>	#else
1334	>	unique_id_2 = atom2
1335	>	#endif
1336	>
1337	>	#ifdef IS_MPI
1338	>	!! this situation should only arise in MPI simulations
1339	>	if (unique_id_1 == unique_id_2) then
1340	>	skip_it = .true.
1341	>	return
1342	>	end if
1343	>
1344	>	!! this prevents us from doing the pair on multiple processors
1345	>	if (unique_id_1 < unique_id_2) then
1346	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1347	>	skip_it = .true.
1348	>	return
1349	>	endif
1350	>	else
1351	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1352	>	skip_it = .true.
1353	>	return
1354	>	endif
1355	>	endif
1356	>	#endif
1357	>
1358	>	!! the rest of these situations can happen in all simulations:
1359	>	do i = 1, nExcludes_global
1360	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1361	>	(excludesGlobal(i) == unique_id_2)) then
1362	>	skip_it = .true.
1363	>	return
1364	>	endif
1365	>	enddo
1366	>
1367	>	do i = 1, nSkipsForAtom(atom1)
1368	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1369	>	skip_it = .true.
1370	>	return
1371	>	endif
1372	>	end do
1373	>
1374	>	return
1375	>	end function skipThisPair
1376	>
1377	>	function FF_UsesDirectionalAtoms() result(doesit)
1378	>	logical :: doesit
1379	>	doesit = FF_uses_DirectionalAtoms
1380	>	end function FF_UsesDirectionalAtoms
1381	>
1382	>	function FF_RequiresPrepairCalc() result(doesit)
1383	>	logical :: doesit
1384	>	doesit = FF_uses_EAM
1385	>	end function FF_RequiresPrepairCalc
1386	>
1387	>	function FF_RequiresPostpairCalc() result(doesit)
1388	>	logical :: doesit
1389	>	doesit = FF_uses_RF
1390	>	if (corrMethod == 3) doesit = .true.
1391	>	end function FF_RequiresPostpairCalc
1392	>
1393		#ifdef PROFILE
1394	<	function getforcetime() result(totalforcetime)
1395	<	real(kind=dp) :: totalforcetime
1396	<	totalforcetime = forcetime
1397	<	end function getforcetime
1394	>	function getforcetime() result(totalforcetime)
1395	>	real(kind=dp) :: totalforcetime
1396	>	totalforcetime = forcetime
1397	>	end function getforcetime
1398		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1399
1400	<	subroutine add_stress_tensor(dpair, fpair)
1401	<
1402	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1403	<
1404	<	! because the d vector is the rj - ri vector, and
1405	<	! because fx, fy, fz are the force on atom i, we need a
1406	<	! negative sign here:
1407	<
1408	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1409	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1410	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1411	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1412	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1413	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1414	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1415	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1416	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1417	<
1418	<	virial_Temp = virial_Temp + &
1419	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1420	<
1421	<	end subroutine add_stress_tensor
1422	<
1400	>	!! This cleans componets of force arrays belonging only to fortran
1401	>
1402	>	subroutine add_stress_tensor(dpair, fpair)
1403	>
1404	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1405	>
1406	>	! because the d vector is the rj - ri vector, and
1407	>	! because fx, fy, fz are the force on atom i, we need a
1408	>	! negative sign here:
1409	>
1410	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1411	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1412	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1413	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1414	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1415	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1416	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1417	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1418	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1419	>
1420	>	virial_Temp = virial_Temp + &
1421	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1422	>
1423	>	end subroutine add_stress_tensor
1424	>
1425		end module doForces

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