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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2432 by chuckv, Tue Nov 15 16:01:06 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.13 2005-04-15 22:03:37 gezelter Exp $, $Date: 2005-04-15 22:03:37 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $
48	>	!! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $
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
62	<	use gb_pair
61	>	use gayberne
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	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	+	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
96	<	logical, save :: FF_uses_Shapes
97	<	logical, save :: FF_uses_FLARB
98	<	logical, save :: FF_uses_RF
96	>	logical, save :: FF_uses_SC
97	>	logical, save :: FF_uses_MEAM
98	>
99
100		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
101		logical, save :: SIM_uses_EAM
102	<	logical, save :: SIM_uses_Shapes
103	<	logical, save :: SIM_uses_FLARB
110	<	logical, save :: SIM_uses_RF
102	>	logical, save :: SIM_uses_SC
103	>	logical, save :: SIM_uses_MEAM
104		logical, save :: SIM_requires_postpair_calc
105		logical, save :: SIM_requires_prepair_calc
106		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
107
108	<	real(kind=dp), save :: rlist, rlistsq
108	>	integer, save :: electrostaticSummationMethod
109
110		public :: init_FF
111	+	public :: setDefaultCutoffs
112		public :: do_force_loop
113	<	public :: setRlistDF
113	>	public :: createInteractionHash
114	>	public :: createGtypeCutoffMap
115	>	public :: getStickyCut
116	>	public :: getStickyPowerCut
117	>	public :: getGayBerneCut
118	>	public :: getEAMCut
119	>	public :: getShapeCut
120
121		#ifdef PROFILE
122		public :: getforcetime
#	Line 125 | Line 124 | module doForces
124		real :: forceTimeInitial, forceTimeFinal
125		integer :: nLoops
126		#endif
127	+
128	+	!! Variables for cutoff mapping and interaction mapping
129	+	! Bit hash to determine pair-pair interactions.
130	+	integer, dimension(:,:), allocatable :: InteractionHash
131	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
132	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
133	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
134
135	<	type :: Properties
136	<	logical :: is_Directional   = .false.
131	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
135	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
136	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
137
138	<	type(Properties), dimension(:),allocatable :: PropertyMap
138	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
139	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
140	>	type ::gtypeCutoffs
141	>	real(kind=dp) :: rcut
142	>	real(kind=dp) :: rcutsq
143	>	real(kind=dp) :: rlistsq
144	>	end type gtypeCutoffs
145	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
146
147	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
148	+	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
149	+	real(kind=dp),save :: listSkin
150	+
151		contains
152
153	<	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)
153	>	subroutine createInteractionHash(status)
154		integer :: nAtypes
155	<	integer :: status
155	>	integer, intent(out) :: status
156		integer :: i
157	<	logical :: thisProperty
158	<	real (kind=DP) :: thisDPproperty
157	>	integer :: j
158	>	integer :: iHash
159	>	!! Test Types
160	>	logical :: i_is_LJ
161	>	logical :: i_is_Elect
162	>	logical :: i_is_Sticky
163	>	logical :: i_is_StickyP
164	>	logical :: i_is_GB
165	>	logical :: i_is_EAM
166	>	logical :: i_is_Shape
167	>	logical :: i_is_SC
168	>	logical :: i_is_MEAM
169	>	logical :: j_is_LJ
170	>	logical :: j_is_Elect
171	>	logical :: j_is_Sticky
172	>	logical :: j_is_StickyP
173	>	logical :: j_is_GB
174	>	logical :: j_is_EAM
175	>	logical :: j_is_Shape
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179
165	–	status = 0
180
181	<	nAtypes = getSize(atypes)
181	>	status = 0
182
183	+	if (.not. associated(atypes)) then
184	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
185	+	status = -1
186	+	return
187	+	endif
188	+
189	+	nAtypes = getSize(atypes)
190	+
191		if (nAtypes == 0) then
192		status = -1
193		return
194		end if
195
196	<	if (.not. allocated(PropertyMap)) then
197	<	allocate(PropertyMap(nAtypes))
196	>	if (.not. allocated(InteractionHash)) then
197	>	allocate(InteractionHash(nAtypes,nAtypes))
198	>	else
199	>	deallocate(InteractionHash)
200	>	allocate(InteractionHash(nAtypes,nAtypes))
201		endif
202
203	+	if (.not. allocated(atypeMaxCutoff)) then
204	+	allocate(atypeMaxCutoff(nAtypes))
205	+	else
206	+	deallocate(atypeMaxCutoff)
207	+	allocate(atypeMaxCutoff(nAtypes))
208	+	endif
209	+
210		do i = 1, nAtypes
211	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
212	<	PropertyMap(i)%is_Directional = thisProperty
213	<
214	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
215	<	PropertyMap(i)%is_LennardJones = thisProperty
216	<
217	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
218	<	PropertyMap(i)%is_Electrostatic = thisProperty
219	<
188	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
189	<	PropertyMap(i)%is_Charge = thisProperty
211	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
212	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
213	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
214	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
215	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
216	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
217	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
218	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
219	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
220
221	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
221	>	do j = i, nAtypes
222
223	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
224	<	PropertyMap(i)%is_Quadrupole = thisProperty
223	>	iHash = 0
224	>	myRcut = 0.0_dp
225
226	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
227	<	PropertyMap(i)%is_Sticky = thisProperty
226	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
227	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
228	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
229	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
230	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
231	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
232	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
233	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
234	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
235
236	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
237	<	PropertyMap(i)%is_GayBerne = thisProperty
236	>	if (i_is_LJ .and. j_is_LJ) then
237	>	iHash = ior(iHash, LJ_PAIR)
238	>	endif
239	>
240	>	if (i_is_Elect .and. j_is_Elect) then
241	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
242	>	endif
243	>
244	>	if (i_is_Sticky .and. j_is_Sticky) then
245	>	iHash = ior(iHash, STICKY_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
249	<	PropertyMap(i)%is_EAM = thisProperty
248	>	if (i_is_StickyP .and. j_is_StickyP) then
249	>	iHash = ior(iHash, STICKYPOWER_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
253	<	PropertyMap(i)%is_Shape = thisProperty
252	>	if (i_is_EAM .and. j_is_EAM) then
253	>	iHash = ior(iHash, EAM_PAIR)
254	>	endif
255
256	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
257	<	PropertyMap(i)%is_FLARB = thisProperty
256	>	if (i_is_SC .and. j_is_SC) then
257	>	iHash = ior(iHash, SC_PAIR)
258	>	endif
259	>
260	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
261	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
262	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
263	>
264	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
265	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
266	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
267	>
268	>
269	>	InteractionHash(i,j) = iHash
270	>	InteractionHash(j,i) = iHash
271	>
272	>	end do
273	>
274		end do
275
276	<	havePropertyMap = .true.
276	>	haveInteractionHash = .true.
277	>	end subroutine createInteractionHash
278
279	<	end subroutine createPropertyMap
279	>	subroutine createGtypeCutoffMap(stat)
280	>
281	>	integer, intent(out), optional :: stat
282	>	logical :: i_is_LJ
283	>	logical :: i_is_Elect
284	>	logical :: i_is_Sticky
285	>	logical :: i_is_StickyP
286	>	logical :: i_is_GB
287	>	logical :: i_is_EAM
288	>	logical :: i_is_Shape
289	>	logical :: GtypeFound
290	>
291	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
292	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
293	>	integer :: nGroupsInRow
294	>	integer :: nGroupsInCol
295	>	integer :: nGroupTypesRow,nGroupTypesCol
296	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
297	>	real(kind=dp) :: biggestAtypeCutoff
298	>
299	>	stat = 0
300	>	if (.not. haveInteractionHash) then
301	>	call createInteractionHash(myStatus)
302	>	if (myStatus .ne. 0) then
303	>	write(default_error, *) 'createInteractionHash failed in doForces!'
304	>	stat = -1
305	>	return
306	>	endif
307	>	endif
308	>	#ifdef IS_MPI
309	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
310	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
311	>	#endif
312	>	nAtypes = getSize(atypes)
313	>	! Set all of the initial cutoffs to zero.
314	>	atypeMaxCutoff = 0.0_dp
315	>	do i = 1, nAtypes
316	>	if (SimHasAtype(i)) then
317	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
318	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
319	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
320	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
321	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
322	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
323	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
324	>
325	>
326	>	if (haveDefaultCutoffs) then
327	>	atypeMaxCutoff(i) = defaultRcut
328	>	else
329	>	if (i_is_LJ) then
330	>	thisRcut = getSigma(i) * 2.5_dp
331	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332	>	endif
333	>	if (i_is_Elect) then
334	>	thisRcut = defaultRcut
335	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
336	>	endif
337	>	if (i_is_Sticky) then
338	>	thisRcut = getStickyCut(i)
339	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
340	>	endif
341	>	if (i_is_StickyP) then
342	>	thisRcut = getStickyPowerCut(i)
343	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
344	>	endif
345	>	if (i_is_GB) then
346	>	thisRcut = getGayBerneCut(i)
347	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
348	>	endif
349	>	if (i_is_EAM) then
350	>	thisRcut = getEAMCut(i)
351	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
352	>	endif
353	>	if (i_is_Shape) then
354	>	thisRcut = getShapeCut(i)
355	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
356	>	endif
357	>	endif
358	>
359	>
360	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
361	>	biggestAtypeCutoff = atypeMaxCutoff(i)
362	>	endif
363
364	+	endif
365	+	enddo
366	+
367	+
368	+
369	+	istart = 1
370	+	jstart = 1
371	+	#ifdef IS_MPI
372	+	iend = nGroupsInRow
373	+	jend = nGroupsInCol
374	+	#else
375	+	iend = nGroups
376	+	jend = nGroups
377	+	#endif
378	+
379	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
380	+	if(.not.allocated(groupToGtypeRow)) then
381	+	!  allocate(groupToGtype(iend))
382	+	allocate(groupToGtypeRow(iend))
383	+	else
384	+	deallocate(groupToGtypeRow)
385	+	allocate(groupToGtypeRow(iend))
386	+	endif
387	+	if(.not.allocated(groupMaxCutoffRow)) then
388	+	allocate(groupMaxCutoffRow(iend))
389	+	else
390	+	deallocate(groupMaxCutoffRow)
391	+	allocate(groupMaxCutoffRow(iend))
392	+	end if
393	+
394	+	if(.not.allocated(gtypeMaxCutoffRow)) then
395	+	allocate(gtypeMaxCutoffRow(iend))
396	+	else
397	+	deallocate(gtypeMaxCutoffRow)
398	+	allocate(gtypeMaxCutoffRow(iend))
399	+	endif
400	+
401	+
402	+	#ifdef IS_MPI
403	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
404	+	if(.not.associated(groupToGtypeCol)) then
405	+	allocate(groupToGtypeCol(jend))
406	+	else
407	+	deallocate(groupToGtypeCol)
408	+	allocate(groupToGtypeCol(jend))
409	+	end if
410	+
411	+	if(.not.associated(groupToGtypeCol)) then
412	+	allocate(groupToGtypeCol(jend))
413	+	else
414	+	deallocate(groupToGtypeCol)
415	+	allocate(groupToGtypeCol(jend))
416	+	end if
417	+	if(.not.associated(gtypeMaxCutoffCol)) then
418	+	allocate(gtypeMaxCutoffCol(jend))
419	+	else
420	+	deallocate(gtypeMaxCutoffCol)
421	+	allocate(gtypeMaxCutoffCol(jend))
422	+	end if
423	+
424	+	groupMaxCutoffCol = 0.0_dp
425	+	gtypeMaxCutoffCol = 0.0_dp
426	+
427	+	#endif
428	+	groupMaxCutoffRow = 0.0_dp
429	+	gtypeMaxCutoffRow = 0.0_dp
430	+
431	+
432	+	!! first we do a single loop over the cutoff groups to find the
433	+	!! largest cutoff for any atypes present in this group.  We also
434	+	!! create gtypes at this point.
435	+
436	+	tol = 1.0d-6
437	+	nGroupTypesRow = 0
438	+
439	+	do i = istart, iend
440	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
441	+	groupMaxCutoffRow(i) = 0.0_dp
442	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
443	+	atom1 = groupListRow(ia)
444	+	#ifdef IS_MPI
445	+	me_i = atid_row(atom1)
446	+	#else
447	+	me_i = atid(atom1)
448	+	#endif
449	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
450	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
451	+	endif
452	+	enddo
453	+
454	+	if (nGroupTypesRow.eq.0) then
455	+	nGroupTypesRow = nGroupTypesRow + 1
456	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
457	+	groupToGtypeRow(i) = nGroupTypesRow
458	+	else
459	+	GtypeFound = .false.
460	+	do g = 1, nGroupTypesRow
461	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
462	+	groupToGtypeRow(i) = g
463	+	GtypeFound = .true.
464	+	endif
465	+	enddo
466	+	if (.not.GtypeFound) then
467	+	nGroupTypesRow = nGroupTypesRow + 1
468	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
469	+	groupToGtypeRow(i) = nGroupTypesRow
470	+	endif
471	+	endif
472	+	enddo
473	+
474	+	#ifdef IS_MPI
475	+	do j = jstart, jend
476	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
477	+	groupMaxCutoffCol(j) = 0.0_dp
478	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
479	+	atom1 = groupListCol(ja)
480	+
481	+	me_j = atid_col(atom1)
482	+
483	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
484	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
485	+	endif
486	+	enddo
487	+
488	+	if (nGroupTypesCol.eq.0) then
489	+	nGroupTypesCol = nGroupTypesCol + 1
490	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
491	+	groupToGtypeCol(j) = nGroupTypesCol
492	+	else
493	+	GtypeFound = .false.
494	+	do g = 1, nGroupTypesCol
495	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
496	+	groupToGtypeCol(j) = g
497	+	GtypeFound = .true.
498	+	endif
499	+	enddo
500	+	if (.not.GtypeFound) then
501	+	nGroupTypesCol = nGroupTypesCol + 1
502	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
503	+	groupToGtypeCol(j) = nGroupTypesCol
504	+	endif
505	+	endif
506	+	enddo
507	+
508	+	#else
509	+	! Set pointers to information we just found
510	+	nGroupTypesCol = nGroupTypesRow
511	+	groupToGtypeCol => groupToGtypeRow
512	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
513	+	groupMaxCutoffCol => groupMaxCutoffRow
514	+	#endif
515	+
516	+
517	+
518	+
519	+
520	+	!! allocate the gtypeCutoffMap here.
521	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
522	+	!! then we do a double loop over all the group TYPES to find the cutoff
523	+	!! map between groups of two types
524	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
525	+
526	+	do i = 1, nGroupTypesRow
527	+	do j = 1, nGroupTypesCol
528	+
529	+	select case(cutoffPolicy)
530	+	case(TRADITIONAL_CUTOFF_POLICY)
531	+	thisRcut = tradRcut
532	+	case(MIX_CUTOFF_POLICY)
533	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
534	+	case(MAX_CUTOFF_POLICY)
535	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
536	+	case default
537	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
538	+	return
539	+	end select
540	+	gtypeCutoffMap(i,j)%rcut = thisRcut
541	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
542	+	skin = defaultRlist - defaultRcut
543	+	listSkin = skin ! set neighbor list skin thickness
544	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
545	+
546	+	! sanity check
547	+
548	+	if (haveDefaultCutoffs) then
549	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
550	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
551	+	endif
552	+	endif
553	+	enddo
554	+	enddo
555	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
556	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
557	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
558	+	#ifdef IS_MPI
559	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
560	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
561	+	#endif
562	+	groupMaxCutoffCol => null()
563	+	gtypeMaxCutoffCol => null()
564	+
565	+	haveGtypeCutoffMap = .true.
566	+	end subroutine createGtypeCutoffMap
567	+
568	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
569	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
570	+	integer, intent(in) :: cutPolicy
571	+
572	+	defaultRcut = defRcut
573	+	defaultRsw = defRsw
574	+	defaultRlist = defRlist
575	+	cutoffPolicy = cutPolicy
576	+
577	+	haveDefaultCutoffs = .true.
578	+	end subroutine setDefaultCutoffs
579	+
580	+	subroutine setCutoffPolicy(cutPolicy)
581	+
582	+	integer, intent(in) :: cutPolicy
583	+	cutoffPolicy = cutPolicy
584	+	call createGtypeCutoffMap()
585	+	end subroutine setCutoffPolicy
586	+
587	+
588		subroutine setSimVariables()
589		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()
590		SIM_uses_EAM = SimUsesEAM()
591	<	SIM_uses_Shapes = SimUsesShapes()
227	<	SIM_uses_FLARB = SimUsesFLARB()
228	<	SIM_uses_RF = SimUsesRF()
591	>	SIM_uses_SC  = SimUsesSC()
592		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
593		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
594		SIM_uses_PBC = SimUsesPBC()
#	Line 242 | Line 605 | contains
605
606		error = 0
607
608	<	if (.not. havePropertyMap) then
608	>	if (.not. haveInteractionHash) then
609	>	myStatus = 0
610	>	call createInteractionHash(myStatus)
611	>	if (myStatus .ne. 0) then
612	>	write(default_error, *) 'createInteractionHash failed in doForces!'
613	>	error = -1
614	>	return
615	>	endif
616	>	endif
617
618	<	myStatus = 0
619	<
620	<	call createPropertyMap(myStatus)
250	<
618	>	if (.not. haveGtypeCutoffMap) then
619	>	myStatus = 0
620	>	call createGtypeCutoffMap(myStatus)
621		if (myStatus .ne. 0) then
622	<	write(default_error, *) 'createPropertyMap failed in doForces!'
622	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
623		error = -1
624		return
625		endif
#	Line 259 | Line 629 | contains
629		call setSimVariables()
630		endif
631
632	<	if (.not. haveRlist) then
633	<	write(default_error, *) 'rList has not been set in doForces!'
634	<	error = -1
635	<	return
636	<	endif
632	>	!  if (.not. haveRlist) then
633	>	!     write(default_error, *) 'rList has not been set in doForces!'
634	>	!     error = -1
635	>	!     return
636	>	!  endif
637
638		if (.not. haveNeighborList) then
639		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 288 | Line 658 | contains
658		end subroutine doReadyCheck
659
660
661	<	subroutine init_FF(use_RF_c, thisStat)
661	>	subroutine init_FF(thisESM, thisStat)
662
663	<	logical, intent(in) :: use_RF_c
294	<
663	>	integer, intent(in) :: thisESM
664		integer, intent(out) :: thisStat
665		integer :: my_status, nMatches
666		integer, pointer :: MatchList(:) => null()
298	–	real(kind=dp) :: rcut, rrf, rt, dielect
667
668		!! assume things are copacetic, unless they aren't
669		thisStat = 0
670
671	<	!! Fortran's version of a cast:
304	<	FF_uses_RF = use_RF_c
671	>	electrostaticSummationMethod = thisESM
672
673		!! init_FF is called *after* all of the atom types have been
674		!! defined in atype_module using the new_atype subroutine.
#	Line 310 | Line 677 | contains
677		!! interactions are used by the force field.
678
679		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
680		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
681		FF_uses_GayBerne = .false.
682		FF_uses_EAM = .false.
320	–	FF_uses_Shapes = .false.
321	–	FF_uses_FLARB = .false.
683
684		call getMatchingElementList(atypes, "is_Directional", .true., &
685		nMatches, MatchList)
686		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
687
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	–
688		call getMatchingElementList(atypes, "is_Dipole", .true., &
689		nMatches, MatchList)
690	<	if (nMatches .gt. 0) then
691	<	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
359	<
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	<
690	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
691	>
692		call getMatchingElementList(atypes, "is_GayBerne", .true., &
693		nMatches, MatchList)
694	<	if (nMatches .gt. 0) then
370	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
694	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
695
696		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
697		if (nMatches .gt. 0) FF_uses_EAM = .true.
698
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
699
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
387	–
388	–	!! Assume sanity (for the sake of argument)
700		haveSaneForceField = .true.
701
391	–	!! check to make sure the FF_uses_RF setting makes sense
392	–
393	–	if (FF_uses_dipoles) then
394	–	if (FF_uses_RF) then
395	–	dielect = getDielect()
396	–	call initialize_rf(dielect)
397	–	endif
398	–	else
399	–	if (FF_uses_RF) then
400	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
401	–	thisStat = -1
402	–	haveSaneForceField = .false.
403	–	return
404	–	endif
405	–	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
416	–
702		if (FF_uses_EAM) then
703		call init_EAM_FF(my_status)
704		if (my_status /= 0) then
#	Line 424 | Line 709 | contains
709		end if
710		endif
711
427	–	if (FF_uses_GayBerne) then
428	–	call check_gb_pair_FF(my_status)
429	–	if (my_status .ne. 0) then
430	–	thisStat = -1
431	–	haveSaneForceField = .false.
432	–	return
433	–	endif
434	–	endif
435	–
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
712		if (.not. haveNeighborList) then
713		!! Create neighbor lists
714		call expandNeighborList(nLocal, my_status)
#	Line 469 | Line 742 | contains
742
743		!! Stress Tensor
744		real( kind = dp), dimension(9) :: tau
745	<	real ( kind = dp ) :: pot
745	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
746		logical ( kind = 2) :: do_pot_c, do_stress_c
747		logical :: do_pot
748		logical :: do_stress
749		logical :: in_switching_region
750		#ifdef IS_MPI
751	<	real( kind = DP ) :: pot_local
751	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
752		integer :: nAtomsInRow
753		integer :: nAtomsInCol
754		integer :: nprocs
#	Line 490 | Line 763 | contains
763		integer :: nlist
764		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
765		real( kind = DP ) :: sw, dswdr, swderiv, mf
766	+	real( kind = DP ) :: rVal
767		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
768		real(kind=dp) :: rfpot, mu_i, virial
769		integer :: me_i, me_j, n_in_i, n_in_j
#	Line 499 | Line 773 | contains
773		integer :: localError
774		integer :: propPack_i, propPack_j
775		integer :: loopStart, loopEnd, loop
776	+	integer :: iHash
777	+	integer :: i1
778	+
779
503	–	real(kind=dp) :: listSkin = 1.0
504	–
780		!! initialize local variables
781
782		#ifdef IS_MPI
#	Line 618 | Line 893 | contains
893		endif
894
895		#ifdef IS_MPI
896	+	me_j = atid_col(j)
897		call get_interatomic_vector(q_group_Row(:,i), &
898		q_group_Col(:,j), d_grp, rgrpsq)
899		#else
900	+	me_j = atid(j)
901		call get_interatomic_vector(q_group(:,i), &
902		q_group(:,j), d_grp, rgrpsq)
903	<	#endif
903	>	#endif
904
905	<	if (rgrpsq < rlistsq) then
905	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
906		if (update_nlist) then
907		nlist = nlist + 1
908
#	Line 645 | Line 922 | contains
922
923		list(nlist) = j
924		endif
925	+
926	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
927
928	<	if (loop .eq. PAIR_LOOP) then
929	<	vij = 0.0d0
930	<	fij(1:3) = 0.0d0
931	<	endif
932	<
933	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
934	<	in_switching_region)
935	<
936	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
937	<
938	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
939	<
940	<	atom1 = groupListRow(ia)
941	<
942	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
943	<
944	<	atom2 = groupListCol(jb)
945	<
946	<	if (skipThisPair(atom1, atom2)) cycle inner
947	<
948	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
949	<	d_atm(1:3) = d_grp(1:3)
950	<	ratmsq = rgrpsq
951	<	else
928	>	if (loop .eq. PAIR_LOOP) then
929	>	vij = 0.0d0
930	>	fij(1:3) = 0.0d0
931	>	endif
932	>
933	>	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
934	>	in_switching_region)
935	>
936	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
937	>
938	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
939	>
940	>	atom1 = groupListRow(ia)
941	>
942	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
943	>
944	>	atom2 = groupListCol(jb)
945	>
946	>	if (skipThisPair(atom1, atom2))  cycle inner
947	>
948	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
949	>	d_atm(1:3) = d_grp(1:3)
950	>	ratmsq = rgrpsq
951	>	else
952		#ifdef IS_MPI
953	<	call get_interatomic_vector(q_Row(:,atom1), &
954	<	q_Col(:,atom2), d_atm, ratmsq)
953	>	call get_interatomic_vector(q_Row(:,atom1), &
954	>	q_Col(:,atom2), d_atm, ratmsq)
955		#else
956	<	call get_interatomic_vector(q(:,atom1), &
957	<	q(:,atom2), d_atm, ratmsq)
956	>	call get_interatomic_vector(q(:,atom1), &
957	>	q(:,atom2), d_atm, ratmsq)
958		#endif
959	<	endif
960	<
961	<	if (loop .eq. PREPAIR_LOOP) then
962	<	#ifdef IS_MPI
963	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
964	<	rgrpsq, d_grp, do_pot, do_stress, &
965	<	eFrame, A, f, t, pot_local)
959	>	endif
960	>
961	>	if (loop .eq. PREPAIR_LOOP) then
962	>	#ifdef IS_MPI
963	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
964	>	rgrpsq, d_grp, do_pot, do_stress, &
965	>	eFrame, A, f, t, pot_local)
966		#else
967	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
968	<	rgrpsq, d_grp, do_pot, do_stress, &
969	<	eFrame, A, f, t, pot)
967	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
968	>	rgrpsq, d_grp, do_pot, do_stress, &
969	>	eFrame, A, f, t, pot)
970		#endif
971	<	else
971	>	else
972		#ifdef IS_MPI
973	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974	<	do_pot, &
975	<	eFrame, A, f, t, pot_local, vpair, fpair)
973	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
975	>	fpair, d_grp, rgrp)
976		#else
977	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978	<	do_pot,  &
979	<	eFrame, A, f, t, pot, vpair, fpair)
977	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
979	>	d_grp, rgrp)
980		#endif
981	+	vij = vij + vpair
982	+	fij(1:3) = fij(1:3) + fpair(1:3)
983	+	endif
984	+	enddo inner
985	+	enddo
986
987	<	vij = vij + vpair
988	<	fij(1:3) = fij(1:3) + fpair(1:3)
989	<	endif
990	<	enddo inner
991	<	enddo
992	<
993	<	if (loop .eq. PAIR_LOOP) then
994	<	if (in_switching_region) then
995	<	swderiv = vij*dswdr/rgrp
996	<	fij(1) = fij(1) + swderiv*d_grp(1)
713	<	fij(2) = fij(2) + swderiv*d_grp(2)
714	<	fij(3) = fij(3) + swderiv*d_grp(3)
715	<
716	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
717	<	atom1=groupListRow(ia)
718	<	mf = mfactRow(atom1)
987	>	if (loop .eq. PAIR_LOOP) then
988	>	if (in_switching_region) then
989	>	swderiv = vij*dswdr/rgrp
990	>	fij(1) = fij(1) + swderiv*d_grp(1)
991	>	fij(2) = fij(2) + swderiv*d_grp(2)
992	>	fij(3) = fij(3) + swderiv*d_grp(3)
993	>
994	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
995	>	atom1=groupListRow(ia)
996	>	mf = mfactRow(atom1)
997		#ifdef IS_MPI
998	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
999	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1000	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
998	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
999	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1000	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1001		#else
1002	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1003	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1004	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1002	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1003	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1004	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1005		#endif
1006	<	enddo
1007	<
1008	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1009	<	atom2=groupListCol(jb)
1010	<	mf = mfactCol(atom2)
1006	>	enddo
1007	>
1008	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1009	>	atom2=groupListCol(jb)
1010	>	mf = mfactCol(atom2)
1011		#ifdef IS_MPI
1012	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1013	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1014	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1012	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1013	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1014	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1015		#else
1016	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1017	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1018	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1016	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1017	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1018	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1019		#endif
1020	<	enddo
1021	<	endif
1020	>	enddo
1021	>	endif
1022
1023	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1023	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1024	>	endif
1025		endif
1026	<	end if
1026	>	endif
1027		enddo
1028	+
1029		enddo outer
1030
1031		if (update_nlist) then
#	Line 805 | Line 1085 | contains
1085
1086		if (do_pot) then
1087		! scatter/gather pot_row into the members of my column
1088	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1089	<
1088	>	do i = 1,LR_POT_TYPES
1089	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1090	>	end do
1091		! scatter/gather pot_local into all other procs
1092		! add resultant to get total pot
1093		do i = 1, nlocal
1094	<	pot_local = pot_local + pot_Temp(i)
1094	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1095	>	+ pot_Temp(1:LR_POT_TYPES,i)
1096		enddo
1097
1098		pot_Temp = 0.0_DP
1099	<
1100	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1099	>	do i = 1,LR_POT_TYPES
1100	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1101	>	end do
1102		do i = 1, nlocal
1103	<	pot_local = pot_local + pot_Temp(i)
1103	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1104	>	+ pot_Temp(1:LR_POT_TYPES,i)
1105		enddo
1106
1107		endif
1108		#endif
1109
1110	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1111	<
1112	<	if (FF_uses_RF .and. SIM_uses_RF) then
1110	>	if (SIM_requires_postpair_calc) then
1111	>	do i = 1, nlocal
1112	>
1113	>	! we loop only over the local atoms, so we don't need row and column
1114	>	! lookups for the types
1115	>
1116	>	me_i = atid(i)
1117	>
1118	>	! is the atom electrostatic?  See if it would have an
1119	>	! electrostatic interaction with itself
1120	>	iHash = InteractionHash(me_i,me_i)
1121
1122	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1123		#ifdef IS_MPI
1124	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1125	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
833	<	do i = 1,nlocal
834	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
835	<	end do
836	<	#endif
837	<
838	<	do i = 1, nLocal
839	<
840	<	rfpot = 0.0_DP
841	<	#ifdef IS_MPI
842	<	me_i = atid_row(i)
1124	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1125	>	t, do_pot)
1126		#else
1127	<	me_i = atid(i)
1127	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1128	>	t, do_pot)
1129		#endif
1130	<
1131	<	if (PropertyMap(me_i)%is_Dipole) then
1132	<
1133	<	mu_i = getDipoleMoment(me_i)
1134	<
1135	<	!! The reaction field needs to include a self contribution
1136	<	!! to the field:
1137	<	call accumulate_self_rf(i, mu_i, eFrame)
1138	<	!! Get the reaction field contribution to the
1139	<	!! potential and torques:
1140	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1130	>	endif
1131	>
1132	>
1133	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1134	>
1135	>	! loop over the excludes to accumulate RF stuff we've
1136	>	! left out of the normal pair loop
1137	>
1138	>	do i1 = 1, nSkipsForAtom(i)
1139	>	j = skipsForAtom(i, i1)
1140	>
1141	>	! prevent overcounting of the skips
1142	>	if (i.lt.j) then
1143	>	call get_interatomic_vector(q(:,i), &
1144	>	q(:,j), d_atm, ratmsq)
1145	>	rVal = dsqrt(ratmsq)
1146	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1147	>	in_switching_region)
1148		#ifdef IS_MPI
1149	<	pot_local = pot_local + rfpot
1149	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1150	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1151		#else
1152	<	pot = pot + rfpot
1153	<
1152	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1153	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1154		#endif
1155	<	endif
1156	<	enddo
1157	<	endif
1155	>	endif
1156	>	enddo
1157	>	endif
1158	>	enddo
1159		endif
1160	<
868	<
1160	>
1161		#ifdef IS_MPI
1162	<
1162	>
1163		if (do_pot) then
1164	<	pot = pot + pot_local
1165	<	!! we assume the c code will do the allreduce to get the total potential
874	<	!! we could do it right here if we needed to...
1164	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1165	>	mpi_comm_world,mpi_err)
1166		endif
1167	<
1167	>
1168		if (do_stress) then
1169		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1170		mpi_comm_world,mpi_err)
1171		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1172		mpi_comm_world,mpi_err)
1173		endif
1174	<
1174	>
1175		#else
1176	<
1176	>
1177		if (do_stress) then
1178		tau = tau_Temp
1179		virial = virial_Temp
1180		endif
1181	<
1181	>
1182		#endif
1183	<
1183	>
1184		end subroutine do_force_loop
1185
1186		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1187	<	eFrame, A, f, t, pot, vpair, fpair)
1187	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1188
1189	<	real( kind = dp ) :: pot, vpair, sw
1189	>	real( kind = dp ) :: vpair, sw
1190	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1191		real( kind = dp ), dimension(3) :: fpair
1192		real( kind = dp ), dimension(nLocal)   :: mfact
1193		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 906 | Line 1198 | contains
1198		logical, intent(inout) :: do_pot
1199		integer, intent(in) :: i, j
1200		real ( kind = dp ), intent(inout) :: rijsq
1201	<	real ( kind = dp )                :: r
1201	>	real ( kind = dp ), intent(inout) :: r_grp
1202		real ( kind = dp ), intent(inout) :: d(3)
1203	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1204	+	real ( kind = dp ) :: r
1205		integer :: me_i, me_j
1206
1207	+	integer :: iHash
1208	+
1209		r = sqrt(rijsq)
1210		vpair = 0.0d0
1211		fpair(1:3) = 0.0d0
#	Line 922 | Line 1218 | contains
1218		me_j = atid(j)
1219		#endif
1220
1221	<	!    write(*,*) i, j, me_i, me_j
1222	<
1223	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1224	<
1225	<	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	<
1221	>	iHash = InteractionHash(me_i, me_j)
1222	>
1223	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1224	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1225	>	pot(VDW_POT), f, do_pot)
1226		endif
1227	<
1228	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1229	<
1230	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
1231	<	PropertyMap(me_j)%is_Electrostatic) then
1232	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1233	<	pot, eFrame, f, t, do_pot)
1234	<	endif
1235	<
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
1227	>
1228	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1231	>	endif
1232	>
1233	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1234	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1235	>	pot(HB_POT), A, f, t, do_pot)
1236		endif
1237	<
1238	<
1239	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1240	<
958	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
959	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1237	>
1238	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1239	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1240	>	pot(HB_POT), A, f, t, do_pot)
1241		endif
1242	<
1243	<
1244	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1245	<
968	<	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	<
1242	>
1243	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1244	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1245	>	pot(VDW_POT), A, f, t, do_pot)
1246		endif
1247	<
1248	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1249	<
1250	<	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	<
1247	>
1248	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1249	>	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1250	>	pot(VDW_POT), A, f, t, do_pot)
1251		endif
1252	<
1253	<
1254	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1255	<
1256	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1257	<	if ( PropertyMap(me_i)%is_Shape .and. &
1258	<	PropertyMap(me_j)%is_Shape ) then
1259	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1260	<	pot, A, f, t, do_pot)
1261	<	endif
1252	>
1253	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1254	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1255	>	pot(METALLIC_POT), f, do_pot)
1256	>	endif
1257	>
1258	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1259	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1260	>	pot(VDW_POT), A, f, t, do_pot)
1261	>	endif
1262	>
1263	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1264	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1265	>	pot(VDW_POT), A, f, t, do_pot)
1266	>	endif
1267
1268	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1269	+	call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1270	+	pot(METALLIC_POT), f, do_pot)
1271		endif
1272
1273	+
1274	+
1275		end subroutine do_pair
1276
1277		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1278		do_pot, do_stress, eFrame, A, f, t, pot)
1279
1280	<	real( kind = dp ) :: pot, sw
1280	>	real( kind = dp ) :: sw
1281	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1282		real( kind = dp ), dimension(9,nLocal) :: eFrame
1283		real (kind=dp), dimension(9,nLocal) :: A
1284		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1011 | Line 1290 | contains
1290		real ( kind = dp )                :: r, rc
1291		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1292
1293	<	logical :: is_EAM_i, is_EAM_j
1293	>	integer :: me_i, me_j, iHash
1294
1016	–	integer :: me_i, me_j
1017	–
1018	–
1295		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1296
1026	–
1297		#ifdef IS_MPI
1298		me_i = atid_row(i)
1299		me_j = atid_col(j)
#	Line 1032 | Line 1302 | contains
1302		me_j = atid(j)
1303		#endif
1304
1305	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1305	>	iHash = InteractionHash(me_i, me_j)
1306
1307	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1307	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1308		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1039	–
1309		endif
1310
1311	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1312	+	call calc_SC_prepair_rho(i, j, d, r, rijsq )
1313	+	endif
1314	+
1315		end subroutine do_prepair
1316
1317
1318		subroutine do_preforce(nlocal,pot)
1319		integer :: nlocal
1320	<	real( kind = dp ) :: pot
1320	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1321
1322		if (FF_uses_EAM .and. SIM_uses_EAM) then
1323	<	call calc_EAM_preforce_Frho(nlocal,pot)
1323	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1324		endif
1325	+	if (FF_uses_SC .and. SIM_uses_SC) then
1326	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1327	+	endif
1328
1329
1330		end subroutine do_preforce
#	Line 1133 | Line 1409 | contains
1409		pot_Col = 0.0_dp
1410		pot_Temp = 0.0_dp
1411
1136	–	rf_Row = 0.0_dp
1137	–	rf_Col = 0.0_dp
1138	–	rf_Temp = 0.0_dp
1139	–
1412		#endif
1413
1414		if (FF_uses_EAM .and. SIM_uses_EAM) then
1415		call clean_EAM()
1416		endif
1417
1146	–	rf = 0.0_dp
1418		tau_Temp = 0.0_dp
1419		virial_Temp = 0.0_dp
1420		end subroutine zero_work_arrays
#	Line 1232 | Line 1503 | contains
1503
1504		function FF_UsesDirectionalAtoms() result(doesit)
1505		logical :: doesit
1506	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1236	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1237	<	FF_uses_GayBerne .or. FF_uses_Shapes
1506	>	doesit = FF_uses_DirectionalAtoms
1507		end function FF_UsesDirectionalAtoms
1508
1509		function FF_RequiresPrepairCalc() result(doesit)
1510		logical :: doesit
1511	<	doesit = FF_uses_EAM
1511	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1512	>	.or. FF_uses_MEAM
1513		end function FF_RequiresPrepairCalc
1514
1245	–	function FF_RequiresPostpairCalc() result(doesit)
1246	–	logical :: doesit
1247	–	doesit = FF_uses_RF
1248	–	end function FF_RequiresPostpairCalc
1249	–
1515		#ifdef PROFILE
1516		function getforcetime() result(totalforcetime)
1517		real(kind=dp) :: totalforcetime

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