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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2260 by chuckv, Mon Jun 27 22:21:37 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 1.21 2005-06-27 22:21:37 chuckv Exp $, $Date: 2005-06-27 22:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $
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
81	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
84	–	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
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
93		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
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
102	–	logical, save :: SIM_uses_LennardJones
103	–	logical, save :: SIM_uses_Electrostatics
104	–	logical, save :: SIM_uses_Charges
105	–	logical, save :: SIM_uses_Dipoles
106	–	logical, save :: SIM_uses_Quadrupoles
107	–	logical, save :: SIM_uses_Sticky
108	–	logical, save :: SIM_uses_StickyPower
109	–	logical, save :: SIM_uses_GayBerne
101		logical, save :: SIM_uses_EAM
102	<	logical, save :: SIM_uses_Shapes
103	<	logical, save :: SIM_uses_FLARB
113	<	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
117	–	logical, save :: SIM_uses_molecular_cutoffs
107
108	<	!!!GO AWAY---------
120	<	!!!!!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 129 | 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.
135	<	logical :: is_LennardJones  = .false.
136	<	logical :: is_Electrostatic = .false.
137	<	logical :: is_Charge        = .false.
138	<	logical :: is_Dipole        = .false.
139	<	logical :: is_Quadrupole    = .false.
140	<	logical :: is_Sticky        = .false.
141	<	logical :: is_StickyPower   = .false.
142	<	logical :: is_GayBerne      = .false.
143	<	logical :: is_EAM           = .false.
144	<	logical :: is_Shape         = .false.
145	<	logical :: is_FLARB         = .false.
146	<	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	<
147	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
148	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
149	>	real(kind=dp),save :: listSkin
150
152	–	type, public :: Interaction
153	–	integer :: InteractionHash
154	–	real(kind=dp) :: rCut
155	–	end type Interaction
156	–
157	–	type(Interaction), public, dimension(:,:), allocatable :: InteractionMap
158	–
159	–	!public :: addInteraction
160	–	!public :: setInteractionHash
161	–	!public :: getInteractionHash
162	–	public :: createInteractionMap
163	–
151		contains
152
153	<
167	<	subroutine createInteractionMap(status)
153	>	subroutine createInteractionHash(status)
154		integer :: nAtypes
155	<	integer :: status
155	>	integer, intent(out) :: status
156		integer :: i
157		integer :: j
158	<	integer :: ihash
159	<	real(kind=dp) :: myRcut
174	<	! Test Types
158	>	integer :: iHash
159	>	!! Test Types
160		logical :: i_is_LJ
161		logical :: i_is_Elect
162		logical :: i_is_Sticky
#	Line 179 | Line 164 | contains
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
#	Line 186 | Line 173 | contains
173		logical :: j_is_GB
174		logical :: j_is_EAM
175		logical :: j_is_Shape
176	<
177	<
176	>	logical :: j_is_SC
177	>	logical :: j_is_MEAM
178	>	real(kind=dp) :: myRcut
179	>
180	>
181	>	status = 0
182	>
183		if (.not. associated(atypes)) then
184	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
184	>	call handleError("atype", "atypes was not present before call of createInteractionHash!")
185		status = -1
186		return
187		endif
#	Line 201 | Line 193 | contains
193		return
194		end if
195
196	<	if (.not. allocated(InteractionMap)) then
197	<	allocate(InteractionMap(nAtypes,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_LennardJones", i_is_LJ)
#	Line 213 | Line 215 | contains
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		do j = i, nAtypes
222
#	Line 226 | Line 230 | contains
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		if (i_is_LJ .and. j_is_LJ) then
237	<	iHash = ior(iHash, LJ_PAIR)
238	<
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	<
248	>	if (i_is_StickyP .and. j_is_StickyP) then
249	>	iHash = ior(iHash, STICKYPOWER_PAIR)
250		endif
251
252	<
253	<
254	<	if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR)
240	<	if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR)
241	<	if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR)
252	>	if (i_is_EAM .and. j_is_EAM) then
253	>	iHash = ior(iHash, EAM_PAIR)
254	>	endif
255
256	<	if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR)
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)
#	Line 251 | Line 266 | contains
266		if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
267
268
269	<	InteractionMap(i,j)%InteractionHash = iHash
270	<	InteractionMap(j,i)%InteractionHash = iHash
269	>	InteractionHash(i,j) = iHash
270	>	InteractionHash(j,i) = iHash
271
272		end do
273
274		end do
260	–	end subroutine createInteractionMap
275
276	+	haveInteractionHash = .true.
277	+	end subroutine createInteractionHash
278
279	+	subroutine createGtypeCutoffMap(stat)
280
281	<	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
282	<	!!$  subroutine setRlistDF( this_rlist )
283	<	!!$
284	<	!!$   real(kind=dp) :: this_rlist
285	<	!!$
286	<	!!$    rlist = this_rlist
287	<	!!$    rlistsq = rlist * rlist
288	<	!!$
289	<	!!$    haveRlist = .true.
273	<	!!$
274	<	!!$  end subroutine setRlistDF
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	<	subroutine createPropertyMap(status)
292	<	integer :: nAtypes
293	<	integer :: status
294	<	integer :: i
295	<	logical :: thisProperty
296	<	real (kind=DP) :: thisDPproperty
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	<	status = 0
300	<
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	<	if (nAtypes == 0) then
365	<	status = -1
366	<	return
290	<	end if
364	>	endif
365	>	enddo
366	>
367
368	<	if (.not. allocated(PropertyMap)) then
369	<	allocate(PropertyMap(nAtypes))
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	<	do i = 1, nAtypes
395	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
396	<	PropertyMap(i)%is_Directional = thisProperty
394	>	if(.not.allocated(gtypeMaxCutoffRow)) then
395	>	allocate(gtypeMaxCutoffRow(iend))
396	>	else
397	>	deallocate(gtypeMaxCutoffRow)
398	>	allocate(gtypeMaxCutoffRow(iend))
399	>	endif
400
300	–	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
301	–	PropertyMap(i)%is_LennardJones = thisProperty
401
402	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
403	<	PropertyMap(i)%is_Electrostatic = thisProperty
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	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
412	<	PropertyMap(i)%is_Charge = thisProperty
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	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
425	<	PropertyMap(i)%is_Dipole = thisProperty
424	>	groupMaxCutoffCol = 0.0_dp
425	>	gtypeMaxCutoffCol = 0.0_dp
426
427	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
428	<	PropertyMap(i)%is_Quadrupole = thisProperty
427	>	#endif
428	>	groupMaxCutoffRow = 0.0_dp
429	>	gtypeMaxCutoffRow = 0.0_dp
430
431	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
432	<	PropertyMap(i)%is_Sticky = thisProperty
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	<	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
530	<	PropertyMap(i)%is_StickyPower = thisProperty
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	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
322	<	PropertyMap(i)%is_GayBerne = thisProperty
546	>	! sanity check
547
548	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
549	<	PropertyMap(i)%is_EAM = thisProperty
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	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
569	<	PropertyMap(i)%is_Shape = thisProperty
568	>	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
569	>	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
570	>	integer, intent(in) :: cutPolicy
571
572	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
573	<	PropertyMap(i)%is_FLARB = thisProperty
574	<	end do
572	>	defaultRcut = defRcut
573	>	defaultRsw = defRsw
574	>	defaultRlist = defRlist
575	>	cutoffPolicy = cutPolicy
576
577	<	havePropertyMap = .true.
577	>	haveDefaultCutoffs = .true.
578	>	end subroutine setDefaultCutoffs
579
580	<	end subroutine createPropertyMap
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()
340	–	SIM_uses_LennardJones = SimUsesLennardJones()
341	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
342	–	SIM_uses_Charges = SimUsesCharges()
343	–	SIM_uses_Dipoles = SimUsesDipoles()
344	–	SIM_uses_Sticky = SimUsesSticky()
345	–	SIM_uses_StickyPower = SimUsesStickyPower()
346	–	SIM_uses_GayBerne = SimUsesGayBerne()
590		SIM_uses_EAM = SimUsesEAM()
591	<	SIM_uses_Shapes = SimUsesShapes()
349	<	SIM_uses_FLARB = SimUsesFLARB()
350	<	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 364 | 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)
372	<
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 381 | 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 410 | 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
416	<
663	>	integer, intent(in) :: thisESM
664		integer, intent(out) :: thisStat
665		integer :: my_status, nMatches
666		integer, pointer :: MatchList(:) => null()
420	–	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:
426	<	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 432 | Line 677 | contains
677		!! interactions are used by the force field.
678
679		FF_uses_DirectionalAtoms = .false.
435	–	FF_uses_LennardJones = .false.
436	–	FF_uses_Electrostatics = .false.
437	–	FF_uses_Charges = .false.
680		FF_uses_Dipoles = .false.
439	–	FF_uses_Sticky = .false.
440	–	FF_uses_StickyPower = .false.
681		FF_uses_GayBerne = .false.
682		FF_uses_EAM = .false.
443	–	FF_uses_Shapes = .false.
444	–	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
450	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
451	–	nMatches, MatchList)
452	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
453	–
454	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
455	–	nMatches, MatchList)
456	–	if (nMatches .gt. 0) then
457	–	FF_uses_Electrostatics = .true.
458	–	endif
459	–
460	–	call getMatchingElementList(atypes, "is_Charge", .true., &
461	–	nMatches, MatchList)
462	–	if (nMatches .gt. 0) then
463	–	FF_uses_Charges = .true.
464	–	FF_uses_Electrostatics = .true.
465	–	endif
466	–
688		call getMatchingElementList(atypes, "is_Dipole", .true., &
689		nMatches, MatchList)
690	<	if (nMatches .gt. 0) then
470	<	FF_uses_Dipoles = .true.
471	<	FF_uses_Electrostatics = .true.
472	<	FF_uses_DirectionalAtoms = .true.
473	<	endif
474	<
475	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
476	<	nMatches, MatchList)
477	<	if (nMatches .gt. 0) then
478	<	FF_uses_Quadrupoles = .true.
479	<	FF_uses_Electrostatics = .true.
480	<	FF_uses_DirectionalAtoms = .true.
481	<	endif
482	<
483	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
484	<	MatchList)
485	<	if (nMatches .gt. 0) then
486	<	FF_uses_Sticky = .true.
487	<	FF_uses_DirectionalAtoms = .true.
488	<	endif
489	<
490	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
491	<	MatchList)
492	<	if (nMatches .gt. 0) then
493	<	FF_uses_StickyPower = .true.
494	<	FF_uses_DirectionalAtoms = .true.
495	<	endif
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
500	<	FF_uses_GayBerne = .true.
501	<	FF_uses_DirectionalAtoms = .true.
502	<	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
507	–	call getMatchingElementList(atypes, "is_Shape", .true., &
508	–	nMatches, MatchList)
509	–	if (nMatches .gt. 0) then
510	–	FF_uses_Shapes = .true.
511	–	FF_uses_DirectionalAtoms = .true.
512	–	endif
699
514	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
515	–	nMatches, MatchList)
516	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
517	–
518	–	!! Assume sanity (for the sake of argument)
700		haveSaneForceField = .true.
701
521	–	!! check to make sure the FF_uses_RF setting makes sense
522	–
523	–	if (FF_uses_dipoles) then
524	–	if (FF_uses_RF) then
525	–	dielect = getDielect()
526	–	call initialize_rf(dielect)
527	–	endif
528	–	else
529	–	if (FF_uses_RF) then
530	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
531	–	thisStat = -1
532	–	haveSaneForceField = .false.
533	–	return
534	–	endif
535	–	endif
536	–
537	–	!sticky module does not contain check_sticky_FF anymore
538	–	!if (FF_uses_sticky) then
539	–	!   call check_sticky_FF(my_status)
540	–	!   if (my_status /= 0) then
541	–	!      thisStat = -1
542	–	!      haveSaneForceField = .false.
543	–	!      return
544	–	!   end if
545	–	!endif
546	–
702		if (FF_uses_EAM) then
703		call init_EAM_FF(my_status)
704		if (my_status /= 0) then
#	Line 552 | Line 707 | contains
707		haveSaneForceField = .false.
708		return
709		end if
555	–	endif
556	–
557	–	if (FF_uses_GayBerne) then
558	–	call check_gb_pair_FF(my_status)
559	–	if (my_status .ne. 0) then
560	–	thisStat = -1
561	–	haveSaneForceField = .false.
562	–	return
563	–	endif
564	–	endif
565	–
566	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
710		endif
711
712		if (.not. haveNeighborList) then
#	Line 599 | 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 620 | 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 629 | 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
633	–	real(kind=dp) :: listSkin = 1.0
634	–
780		!! initialize local variables
781
782		#ifdef IS_MPI
#	Line 748 | 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 775 | 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)
958	<	#endif
959	<	endif
960	<
961	<	if (loop .eq. PREPAIR_LOOP) then
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)
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)
843	<	fij(2) = fij(2) + swderiv*d_grp(2)
844	<	fij(3) = fij(3) + swderiv*d_grp(3)
845	<
846	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
847	<	atom1=groupListRow(ia)
848	<	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 935 | 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
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 (FF_uses_RF .and. SIM_uses_RF) then
959	<
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)
963	<	do i = 1,nlocal
964	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
965	<	end do
966	<	#endif
967	<
968	<	do i = 1, nLocal
969	<
970	<	rfpot = 0.0_DP
971	<	#ifdef IS_MPI
972	<	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	<
998	<
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
1004	<	!! 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 1036 | 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 ) :: ebalance
1203	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1204	>	real ( kind = dp ) :: r
1205		integer :: me_i, me_j
1206
1207	<	integer :: iMap
1207	>	integer :: iHash
1208
1209		r = sqrt(rijsq)
1210		vpair = 0.0d0
#	Line 1055 | Line 1218 | contains
1218		me_j = atid(j)
1219		#endif
1220
1221	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1222	<
1223	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1224	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
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 ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1227	>
1228	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1229		call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230	<	pot, eFrame, f, t, do_pot)
1067	<
1068	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1069	<	if ( PropertyMap(me_i)%is_Dipole .and. &
1070	<	PropertyMap(me_j)%is_Dipole) then
1071	<	if (FF_uses_RF .and. SIM_uses_RF) then
1072	<	call accumulate_rf(i, j, r, eFrame, sw)
1073	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1074	<	endif
1075	<	endif
1076	<	endif
1230	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1231		endif
1232	<
1233	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
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, A, f, t, do_pot)
1235	>	pot(HB_POT), A, f, t, do_pot)
1236		endif
1237	<
1238	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
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, A, f, t, do_pot)
1240	>	pot(HB_POT), A, f, t, do_pot)
1241		endif
1242	<
1243	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
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, A, f, t, do_pot)
1245	>	pot(VDW_POT), A, f, t, do_pot)
1246		endif
1247
1248	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1249	<	call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1250	<	pot, A, f, t, do_pot)
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	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1254	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1255	<	do_pot)
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(iMap, SHAPE_PAIR).ne.0 ) then
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, A, f, t, do_pot)
1260	>	pot(VDW_POT), A, f, t, do_pot)
1261		endif
1262	<
1263	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
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, A, f, t, do_pot)
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 1128 | Line 1290 | contains
1290		real ( kind = dp )                :: r, rc
1291		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1292
1293	<	integer :: me_i, me_j, iMap
1293	>	integer :: me_i, me_j, iHash
1294
1295	+	r = sqrt(rijsq)
1296	+
1297		#ifdef IS_MPI
1298		me_i = atid_row(i)
1299		me_j = atid_col(j)
#	Line 1138 | Line 1302 | contains
1302		me_j = atid(j)
1303		#endif
1304
1305	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1305	>	iHash = InteractionHash(me_i, me_j)
1306
1307	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1307	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1308		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
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 1238 | Line 1409 | contains
1409		pot_Col = 0.0_dp
1410		pot_Temp = 0.0_dp
1411
1241	–	rf_Row = 0.0_dp
1242	–	rf_Col = 0.0_dp
1243	–	rf_Temp = 0.0_dp
1244	–
1412		#endif
1413
1414		if (FF_uses_EAM .and. SIM_uses_EAM) then
1415		call clean_EAM()
1416		endif
1417
1251	–	rf = 0.0_dp
1418		tau_Temp = 0.0_dp
1419		virial_Temp = 0.0_dp
1420		end subroutine zero_work_arrays
#	Line 1337 | Line 1503 | contains
1503
1504		function FF_UsesDirectionalAtoms() result(doesit)
1505		logical :: doesit
1506	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1341	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1342	<	FF_uses_StickyPower .or. 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
1350	–	function FF_RequiresPostpairCalc() result(doesit)
1351	–	logical :: doesit
1352	–	doesit = FF_uses_RF
1353	–	end function FF_RequiresPostpairCalc
1354	–
1515		#ifdef PROFILE
1516		function getforcetime() result(totalforcetime)
1517		real(kind=dp) :: totalforcetime

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