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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC vs.
Revision 2461 by gezelter, Mon Nov 21 22:59:02 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.15 2005-05-05 14:47:35 chrisfen Exp $, $Date: 2005-05-05 14:47:35 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $
48	>	!! @version $Id: doForces.F90,v 1.69 2005-11-21 22:58:35 gezelter Exp $, $Date: 2005-11-21 22:58:35 $, $Name: not supported by cvs2svn $, $Revision: 1.69 $
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 :: haveSkinThickness = .false.
91	+	logical, save :: haveElectrostaticSummationMethod = .false.
92	+	logical, save :: haveCutoffPolicy = .false.
93	+	logical, save :: VisitCutoffsAfterComputing = .false.
94
95		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
96		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_Sticky
93	–	logical, save :: FF_uses_StickyPower
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	<	logical, save :: FF_uses_Shapes
100	<	logical, save :: FF_uses_FLARB
101	<	logical, save :: FF_uses_RF
99	>	logical, save :: FF_uses_SC
100	>	logical, save :: FF_uses_MEAM
101	>
102
103		logical, save :: SIM_uses_DirectionalAtoms
101	–	logical, save :: SIM_uses_LennardJones
102	–	logical, save :: SIM_uses_Electrostatics
103	–	logical, save :: SIM_uses_Charges
104	–	logical, save :: SIM_uses_Dipoles
105	–	logical, save :: SIM_uses_Quadrupoles
106	–	logical, save :: SIM_uses_Sticky
107	–	logical, save :: SIM_uses_StickyPower
108	–	logical, save :: SIM_uses_GayBerne
104		logical, save :: SIM_uses_EAM
105	<	logical, save :: SIM_uses_Shapes
106	<	logical, save :: SIM_uses_FLARB
112	<	logical, save :: SIM_uses_RF
105	>	logical, save :: SIM_uses_SC
106	>	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
109		logical, save :: SIM_uses_PBC
116	–	logical, save :: SIM_uses_molecular_cutoffs
110
111	<	real(kind=dp), save :: rlist, rlistsq
111	>	integer, save :: electrostaticSummationMethod
112	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShift
117	+
118		public :: init_FF
119	+	public :: setCutoffs
120	+	public :: cWasLame
121	+	public :: setElectrostaticMethod
122	+	public :: setCutoffPolicy
123	+	public :: setSkinThickness
124		public :: do_force_loop
122	–	public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 127 | Line 129 | module doForces
129		real :: forceTimeInitial, forceTimeFinal
130		integer :: nLoops
131		#endif
132	+
133	+	!! Variables for cutoff mapping and interaction mapping
134	+	! Bit hash to determine pair-pair interactions.
135	+	integer, dimension(:,:), allocatable :: InteractionHash
136	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
137	+	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
138	+	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
139
140	<	type :: Properties
141	<	logical :: is_Directional   = .false.
133	<	logical :: is_LennardJones  = .false.
134	<	logical :: is_Electrostatic = .false.
135	<	logical :: is_Charge        = .false.
136	<	logical :: is_Dipole        = .false.
137	<	logical :: is_Quadrupole    = .false.
138	<	logical :: is_Sticky        = .false.
139	<	logical :: is_StickyPower   = .false.
140	<	logical :: is_GayBerne      = .false.
141	<	logical :: is_EAM           = .false.
142	<	logical :: is_Shape         = .false.
143	<	logical :: is_FLARB         = .false.
144	<	end type Properties
140	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
141	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
142
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
143	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
144	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
145	>	type ::gtypeCutoffs
146	>	real(kind=dp) :: rcut
147	>	real(kind=dp) :: rcutsq
148	>	real(kind=dp) :: rlistsq
149	>	end type gtypeCutoffs
150	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151
152		contains
153
154	<	subroutine setRlistDF( this_rlist )
151	<
152	<	real(kind=dp) :: this_rlist
153	<
154	<	rlist = this_rlist
155	<	rlistsq = rlist * rlist
156	<
157	<	haveRlist = .true.
158	<
159	<	end subroutine setRlistDF
160	<
161	<	subroutine createPropertyMap(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
163	–	integer :: 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
180	<	status = 0
181	<
180	>	if (.not. associated(atypes)) then
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182	>	return
183	>	endif
184	>
185		nAtypes = getSize(atypes)
186	<
186	>
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191
192	<	if (.not. allocated(PropertyMap)) then
193	<	allocate(PropertyMap(nAtypes))
192	>	if (.not. allocated(InteractionHash)) then
193	>	allocate(InteractionHash(nAtypes,nAtypes))
194	>	else
195	>	deallocate(InteractionHash)
196	>	allocate(InteractionHash(nAtypes,nAtypes))
197		endif
198
199	+	if (.not. allocated(atypeMaxCutoff)) then
200	+	allocate(atypeMaxCutoff(nAtypes))
201	+	else
202	+	deallocate(atypeMaxCutoff)
203	+	allocate(atypeMaxCutoff(nAtypes))
204	+	endif
205	+
206		do i = 1, nAtypes
207	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
208	<	PropertyMap(i)%is_Directional = thisProperty
207	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
208	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
209	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
210	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
211	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	>	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
186	<	PropertyMap(i)%is_LennardJones = thisProperty
217	>	do j = i, nAtypes
218
219	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
220	<	PropertyMap(i)%is_Electrostatic = thisProperty
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221
222	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
223	<	PropertyMap(i)%is_Charge = thisProperty
222	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
223	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
224	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
225	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
226	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	>	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	>	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
233	<	PropertyMap(i)%is_Dipole = thisProperty
232	>	if (i_is_LJ .and. j_is_LJ) then
233	>	iHash = ior(iHash, LJ_PAIR)
234	>	endif
235	>
236	>	if (i_is_Elect .and. j_is_Elect) then
237	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
238	>	endif
239	>
240	>	if (i_is_Sticky .and. j_is_Sticky) then
241	>	iHash = ior(iHash, STICKY_PAIR)
242	>	endif
243
244	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
245	<	PropertyMap(i)%is_Quadrupole = thisProperty
244	>	if (i_is_StickyP .and. j_is_StickyP) then
245	>	iHash = ior(iHash, STICKYPOWER_PAIR)
246	>	endif
247
248	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
249	<	PropertyMap(i)%is_Sticky = thisProperty
250	<
203	<	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204	<	PropertyMap(i)%is_StickyPower = thisProperty
248	>	if (i_is_EAM .and. j_is_EAM) then
249	>	iHash = ior(iHash, EAM_PAIR)
250	>	endif
251
252	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
253	<	PropertyMap(i)%is_GayBerne = thisProperty
252	>	if (i_is_SC .and. j_is_SC) then
253	>	iHash = ior(iHash, SC_PAIR)
254	>	endif
255
256	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
257	<	PropertyMap(i)%is_EAM = thisProperty
256	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
259
260	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
261	<	PropertyMap(i)%is_Shape = thisProperty
260	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
261	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
262	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
263
264	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
265	<	PropertyMap(i)%is_FLARB = thisProperty
264	>
265	>	InteractionHash(i,j) = iHash
266	>	InteractionHash(j,i) = iHash
267	>
268	>	end do
269	>
270		end do
271
272	<	havePropertyMap = .true.
272	>	haveInteractionHash = .true.
273	>	end subroutine createInteractionHash
274
275	<	end subroutine createPropertyMap
275	>	subroutine createGtypeCutoffMap()
276
277	<	subroutine setSimVariables()
278	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
279	<	SIM_uses_LennardJones = SimUsesLennardJones()
280	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
281	<	SIM_uses_Charges = SimUsesCharges()
282	<	SIM_uses_Dipoles = SimUsesDipoles()
283	<	SIM_uses_Sticky = SimUsesSticky()
284	<	SIM_uses_StickyPower = SimUsesStickyPower()
231	<	SIM_uses_GayBerne = SimUsesGayBerne()
232	<	SIM_uses_EAM = SimUsesEAM()
233	<	SIM_uses_Shapes = SimUsesShapes()
234	<	SIM_uses_FLARB = SimUsesFLARB()
235	<	SIM_uses_RF = SimUsesRF()
236	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
237	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
238	<	SIM_uses_PBC = SimUsesPBC()
277	>	logical :: i_is_LJ
278	>	logical :: i_is_Elect
279	>	logical :: i_is_Sticky
280	>	logical :: i_is_StickyP
281	>	logical :: i_is_GB
282	>	logical :: i_is_EAM
283	>	logical :: i_is_Shape
284	>	logical :: GtypeFound
285
286	<	haveSIMvariables = .true.
286	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
287	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
288	>	integer :: nGroupsInRow
289	>	integer :: nGroupsInCol
290	>	integer :: nGroupTypesRow,nGroupTypesCol
291	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
292	>	real(kind=dp) :: biggestAtypeCutoff
293
294	<	return
295	<	end subroutine setSimVariables
294	>	if (.not. haveInteractionHash) then
295	>	call createInteractionHash()
296	>	endif
297	>	#ifdef IS_MPI
298	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
299	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
300	>	#endif
301	>	nAtypes = getSize(atypes)
302	>	! Set all of the initial cutoffs to zero.
303	>	atypeMaxCutoff = 0.0_dp
304	>	do i = 1, nAtypes
305	>	if (SimHasAtype(i)) then
306	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
307	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
308	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
309	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
310	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
311	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
312	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
313	>
314	>
315	>	if (haveDefaultCutoffs) then
316	>	atypeMaxCutoff(i) = defaultRcut
317	>	else
318	>	if (i_is_LJ) then
319	>	thisRcut = getSigma(i) * 2.5_dp
320	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
321	>	endif
322	>	if (i_is_Elect) then
323	>	thisRcut = defaultRcut
324	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
325	>	endif
326	>	if (i_is_Sticky) then
327	>	thisRcut = getStickyCut(i)
328	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
329	>	endif
330	>	if (i_is_StickyP) then
331	>	thisRcut = getStickyPowerCut(i)
332	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
333	>	endif
334	>	if (i_is_GB) then
335	>	thisRcut = getGayBerneCut(i)
336	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
337	>	endif
338	>	if (i_is_EAM) then
339	>	thisRcut = getEAMCut(i)
340	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
341	>	endif
342	>	if (i_is_Shape) then
343	>	thisRcut = getShapeCut(i)
344	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
345	>	endif
346	>	endif
347	>
348	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
349	>	biggestAtypeCutoff = atypeMaxCutoff(i)
350	>	endif
351	>
352	>	endif
353	>	enddo
354	>
355	>	istart = 1
356	>	jstart = 1
357	>	#ifdef IS_MPI
358	>	iend = nGroupsInRow
359	>	jend = nGroupsInCol
360	>	#else
361	>	iend = nGroups
362	>	jend = nGroups
363	>	#endif
364	>
365	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
366	>	if(.not.allocated(groupToGtypeRow)) then
367	>	!  allocate(groupToGtype(iend))
368	>	allocate(groupToGtypeRow(iend))
369	>	else
370	>	deallocate(groupToGtypeRow)
371	>	allocate(groupToGtypeRow(iend))
372	>	endif
373	>	if(.not.allocated(groupMaxCutoffRow)) then
374	>	allocate(groupMaxCutoffRow(iend))
375	>	else
376	>	deallocate(groupMaxCutoffRow)
377	>	allocate(groupMaxCutoffRow(iend))
378	>	end if
379
380	+	if(.not.allocated(gtypeMaxCutoffRow)) then
381	+	allocate(gtypeMaxCutoffRow(iend))
382	+	else
383	+	deallocate(gtypeMaxCutoffRow)
384	+	allocate(gtypeMaxCutoffRow(iend))
385	+	endif
386	+
387	+
388	+	#ifdef IS_MPI
389	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
390	+	if(.not.associated(groupToGtypeCol)) then
391	+	allocate(groupToGtypeCol(jend))
392	+	else
393	+	deallocate(groupToGtypeCol)
394	+	allocate(groupToGtypeCol(jend))
395	+	end if
396	+
397	+	if(.not.associated(groupToGtypeCol)) then
398	+	allocate(groupToGtypeCol(jend))
399	+	else
400	+	deallocate(groupToGtypeCol)
401	+	allocate(groupToGtypeCol(jend))
402	+	end if
403	+	if(.not.associated(gtypeMaxCutoffCol)) then
404	+	allocate(gtypeMaxCutoffCol(jend))
405	+	else
406	+	deallocate(gtypeMaxCutoffCol)
407	+	allocate(gtypeMaxCutoffCol(jend))
408	+	end if
409	+
410	+	groupMaxCutoffCol = 0.0_dp
411	+	gtypeMaxCutoffCol = 0.0_dp
412	+
413	+	#endif
414	+	groupMaxCutoffRow = 0.0_dp
415	+	gtypeMaxCutoffRow = 0.0_dp
416	+
417	+
418	+	!! first we do a single loop over the cutoff groups to find the
419	+	!! largest cutoff for any atypes present in this group.  We also
420	+	!! create gtypes at this point.
421	+
422	+	tol = 1.0d-6
423	+	nGroupTypesRow = 0
424	+
425	+	do i = istart, iend
426	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
427	+	groupMaxCutoffRow(i) = 0.0_dp
428	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
429	+	atom1 = groupListRow(ia)
430	+	#ifdef IS_MPI
431	+	me_i = atid_row(atom1)
432	+	#else
433	+	me_i = atid(atom1)
434	+	#endif
435	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
436	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
437	+	endif
438	+	enddo
439	+
440	+	if (nGroupTypesRow.eq.0) then
441	+	nGroupTypesRow = nGroupTypesRow + 1
442	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
443	+	groupToGtypeRow(i) = nGroupTypesRow
444	+	else
445	+	GtypeFound = .false.
446	+	do g = 1, nGroupTypesRow
447	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
448	+	groupToGtypeRow(i) = g
449	+	GtypeFound = .true.
450	+	endif
451	+	enddo
452	+	if (.not.GtypeFound) then
453	+	nGroupTypesRow = nGroupTypesRow + 1
454	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
455	+	groupToGtypeRow(i) = nGroupTypesRow
456	+	endif
457	+	endif
458	+	enddo
459	+
460	+	#ifdef IS_MPI
461	+	do j = jstart, jend
462	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
463	+	groupMaxCutoffCol(j) = 0.0_dp
464	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
465	+	atom1 = groupListCol(ja)
466	+
467	+	me_j = atid_col(atom1)
468	+
469	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
470	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
471	+	endif
472	+	enddo
473	+
474	+	if (nGroupTypesCol.eq.0) then
475	+	nGroupTypesCol = nGroupTypesCol + 1
476	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
477	+	groupToGtypeCol(j) = nGroupTypesCol
478	+	else
479	+	GtypeFound = .false.
480	+	do g = 1, nGroupTypesCol
481	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
482	+	groupToGtypeCol(j) = g
483	+	GtypeFound = .true.
484	+	endif
485	+	enddo
486	+	if (.not.GtypeFound) then
487	+	nGroupTypesCol = nGroupTypesCol + 1
488	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
489	+	groupToGtypeCol(j) = nGroupTypesCol
490	+	endif
491	+	endif
492	+	enddo
493	+
494	+	#else
495	+	! Set pointers to information we just found
496	+	nGroupTypesCol = nGroupTypesRow
497	+	groupToGtypeCol => groupToGtypeRow
498	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
499	+	groupMaxCutoffCol => groupMaxCutoffRow
500	+	#endif
501	+
502	+	!! allocate the gtypeCutoffMap here.
503	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504	+	!! then we do a double loop over all the group TYPES to find the cutoff
505	+	!! map between groups of two types
506	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507	+
508	+	do i = 1, nGroupTypesRow
509	+	do j = 1, nGroupTypesCol
510	+
511	+	select case(cutoffPolicy)
512	+	case(TRADITIONAL_CUTOFF_POLICY)
513	+	thisRcut = tradRcut
514	+	case(MIX_CUTOFF_POLICY)
515	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516	+	case(MAX_CUTOFF_POLICY)
517	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518	+	case default
519	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520	+	return
521	+	end select
522	+	gtypeCutoffMap(i,j)%rcut = thisRcut
523	+
524	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
525	+
526	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
527	+
528	+	if (.not.haveSkinThickness) then
529	+	skinThickness = 1.0_dp
530	+	endif
531	+
532	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
533	+
534	+	! sanity check
535	+
536	+	if (haveDefaultCutoffs) then
537	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
538	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
539	+	endif
540	+	endif
541	+	enddo
542	+	enddo
543	+
544	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
545	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
546	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
547	+	#ifdef IS_MPI
548	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
549	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
550	+	#endif
551	+	groupMaxCutoffCol => null()
552	+	gtypeMaxCutoffCol => null()
553	+
554	+	haveGtypeCutoffMap = .true.
555	+	end subroutine createGtypeCutoffMap
556	+
557	+	subroutine setCutoffs(defRcut, defRsw)
558	+
559	+	real(kind=dp),intent(in) :: defRcut, defRsw
560	+	character(len = statusMsgSize) :: errMsg
561	+	integer :: localError
562	+
563	+	defaultRcut = defRcut
564	+	defaultRsw = defRsw
565	+
566	+	defaultDoShift = .false.
567	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
568	+
569	+	write(errMsg, *) &
570	+	'cutoffRadius and switchingRadius are set to the same', newline &
571	+	// tab, 'value.  OOPSE will use shifted ', newline &
572	+	// tab, 'potentials instead of switching functions.'
573	+
574	+	call handleInfo("setCutoffs", errMsg)
575	+
576	+	defaultDoShift = .true.
577	+
578	+	endif
579	+
580	+	localError = 0
581	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
582	+	call setCutoffEAM( defaultRcut, localError)
583	+	if (localError /= 0) then
584	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
585	+	call handleError("setCutoffs", errMsg)
586	+	end if
587	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
588	+
589	+	haveDefaultCutoffs = .true.
590	+	end subroutine setCutoffs
591	+
592	+	subroutine cWasLame()
593	+
594	+	VisitCutoffsAfterComputing = .true.
595	+	return
596	+
597	+	end subroutine cWasLame
598	+
599	+	subroutine setCutoffPolicy(cutPolicy)
600	+
601	+	integer, intent(in) :: cutPolicy
602	+
603	+	cutoffPolicy = cutPolicy
604	+	haveCutoffPolicy = .true.
605	+
606	+	call createGtypeCutoffMap()
607	+
608	+	end subroutine setCutoffPolicy
609	+
610	+	subroutine setElectrostaticMethod( thisESM )
611	+
612	+	integer, intent(in) :: thisESM
613	+
614	+	electrostaticSummationMethod = thisESM
615	+	haveElectrostaticSummationMethod = .true.
616	+
617	+	end subroutine setElectrostaticMethod
618	+
619	+	subroutine setSkinThickness( thisSkin )
620	+
621	+	real(kind=dp), intent(in) :: thisSkin
622	+
623	+	skinThickness = thisSkin
624	+	haveSkinThickness = .true.
625	+
626	+	call createGtypeCutoffMap()
627	+
628	+	end subroutine setSkinThickness
629	+
630	+	subroutine setSimVariables()
631	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
632	+	SIM_uses_EAM = SimUsesEAM()
633	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
634	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
635	+	SIM_uses_PBC = SimUsesPBC()
636	+
637	+	haveSIMvariables = .true.
638	+
639	+	return
640	+	end subroutine setSimVariables
641	+
642		subroutine doReadyCheck(error)
643		integer, intent(out) :: error
644
#	Line 249 | Line 646 | contains
646
647		error = 0
648
649	<	if (.not. havePropertyMap) then
649	>	if (.not. haveInteractionHash) then
650	>	call createInteractionHash()
651	>	endif
652
653	<	myStatus = 0
653	>	if (.not. haveGtypeCutoffMap) then
654	>	call createGtypeCutoffMap()
655	>	endif
656
256	–	call createPropertyMap(myStatus)
657
658	<	if (myStatus .ne. 0) then
659	<	write(default_error, *) 'createPropertyMap failed in doForces!'
260	<	error = -1
261	<	return
262	<	endif
658	>	if (VisitCutoffsAfterComputing) then
659	>	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
660		endif
661
662	+
663		if (.not. haveSIMvariables) then
664		call setSimVariables()
665		endif
666
667	<	if (.not. haveRlist) then
668	<	write(default_error, *) 'rList has not been set in doForces!'
669	<	error = -1
670	<	return
671	<	endif
667	>	!  if (.not. haveRlist) then
668	>	!     write(default_error, *) 'rList has not been set in doForces!'
669	>	!     error = -1
670	>	!     return
671	>	!  endif
672
673		if (.not. haveNeighborList) then
674		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 295 | Line 693 | contains
693		end subroutine doReadyCheck
694
695
696	<	subroutine init_FF(use_RF_c, thisStat)
696	>	subroutine init_FF(thisStat)
697
300	–	logical, intent(in) :: use_RF_c
301	–
698		integer, intent(out) :: thisStat
699		integer :: my_status, nMatches
700		integer, pointer :: MatchList(:) => null()
305	–	real(kind=dp) :: rcut, rrf, rt, dielect
701
702		!! assume things are copacetic, unless they aren't
703		thisStat = 0
704
310	–	!! Fortran's version of a cast:
311	–	FF_uses_RF = use_RF_c
312	–
705		!! init_FF is called *after* all of the atom types have been
706		!! defined in atype_module using the new_atype subroutine.
707		!!
#	Line 317 | Line 709 | contains
709		!! interactions are used by the force field.
710
711		FF_uses_DirectionalAtoms = .false.
320	–	FF_uses_LennardJones = .false.
321	–	FF_uses_Electrostatics = .false.
322	–	FF_uses_Charges = .false.
712		FF_uses_Dipoles = .false.
324	–	FF_uses_Sticky = .false.
325	–	FF_uses_StickyPower = .false.
713		FF_uses_GayBerne = .false.
714		FF_uses_EAM = .false.
328	–	FF_uses_Shapes = .false.
329	–	FF_uses_FLARB = .false.
715
716		call getMatchingElementList(atypes, "is_Directional", .true., &
717		nMatches, MatchList)
718		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
719
335	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
336	–	nMatches, MatchList)
337	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
338	–
339	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
340	–	nMatches, MatchList)
341	–	if (nMatches .gt. 0) then
342	–	FF_uses_Electrostatics = .true.
343	–	endif
344	–
345	–	call getMatchingElementList(atypes, "is_Charge", .true., &
346	–	nMatches, MatchList)
347	–	if (nMatches .gt. 0) then
348	–	FF_uses_Charges = .true.
349	–	FF_uses_Electrostatics = .true.
350	–	endif
351	–
720		call getMatchingElementList(atypes, "is_Dipole", .true., &
721		nMatches, MatchList)
722	<	if (nMatches .gt. 0) then
355	<	FF_uses_Dipoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
359	<
360	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
361	<	nMatches, MatchList)
362	<	if (nMatches .gt. 0) then
363	<	FF_uses_Quadrupoles = .true.
364	<	FF_uses_Electrostatics = .true.
365	<	FF_uses_DirectionalAtoms = .true.
366	<	endif
367	<
368	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
369	<	MatchList)
370	<	if (nMatches .gt. 0) then
371	<	FF_uses_Sticky = .true.
372	<	FF_uses_DirectionalAtoms = .true.
373	<	endif
374	<
375	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
376	<	MatchList)
377	<	if (nMatches .gt. 0) then
378	<	FF_uses_StickyPower = .true.
379	<	FF_uses_DirectionalAtoms = .true.
380	<	endif
722	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
723
724		call getMatchingElementList(atypes, "is_GayBerne", .true., &
725		nMatches, MatchList)
726	<	if (nMatches .gt. 0) then
385	<	FF_uses_GayBerne = .true.
386	<	FF_uses_DirectionalAtoms = .true.
387	<	endif
726	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
727
728		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
729		if (nMatches .gt. 0) FF_uses_EAM = .true.
730
392	–	call getMatchingElementList(atypes, "is_Shape", .true., &
393	–	nMatches, MatchList)
394	–	if (nMatches .gt. 0) then
395	–	FF_uses_Shapes = .true.
396	–	FF_uses_DirectionalAtoms = .true.
397	–	endif
731
399	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
400	–	nMatches, MatchList)
401	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
402	–
403	–	!! Assume sanity (for the sake of argument)
732		haveSaneForceField = .true.
405	–
406	–	!! check to make sure the FF_uses_RF setting makes sense
407	–
408	–	if (FF_uses_dipoles) then
409	–	if (FF_uses_RF) then
410	–	dielect = getDielect()
411	–	call initialize_rf(dielect)
412	–	endif
413	–	else
414	–	if (FF_uses_RF) then
415	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
416	–	thisStat = -1
417	–	haveSaneForceField = .false.
418	–	return
419	–	endif
420	–	endif
421	–
422	–	!sticky module does not contain check_sticky_FF anymore
423	–	!if (FF_uses_sticky) then
424	–	!   call check_sticky_FF(my_status)
425	–	!   if (my_status /= 0) then
426	–	!      thisStat = -1
427	–	!      haveSaneForceField = .false.
428	–	!      return
429	–	!   end if
430	–	!endif
733
734		if (FF_uses_EAM) then
735		call init_EAM_FF(my_status)
#	Line 439 | Line 741 | contains
741		end if
742		endif
743
442	–	if (FF_uses_GayBerne) then
443	–	call check_gb_pair_FF(my_status)
444	–	if (my_status .ne. 0) then
445	–	thisStat = -1
446	–	haveSaneForceField = .false.
447	–	return
448	–	endif
449	–	endif
450	–
451	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
452	–	endif
453	–
744		if (.not. haveNeighborList) then
745		!! Create neighbor lists
746		call expandNeighborList(nLocal, my_status)
#	Line 484 | Line 774 | contains
774
775		!! Stress Tensor
776		real( kind = dp), dimension(9) :: tau
777	<	real ( kind = dp ) :: pot
777	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
778		logical ( kind = 2) :: do_pot_c, do_stress_c
779		logical :: do_pot
780		logical :: do_stress
781		logical :: in_switching_region
782		#ifdef IS_MPI
783	<	real( kind = DP ) :: pot_local
783	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
784		integer :: nAtomsInRow
785		integer :: nAtomsInCol
786		integer :: nprocs
#	Line 505 | Line 795 | contains
795		integer :: nlist
796		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
797		real( kind = DP ) :: sw, dswdr, swderiv, mf
798	+	real( kind = DP ) :: rVal
799		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
800		real(kind=dp) :: rfpot, mu_i, virial
801	+	real(kind=dp):: rCut
802		integer :: me_i, me_j, n_in_i, n_in_j
803		logical :: is_dp_i
804		integer :: neighborListSize
#	Line 514 | Line 806 | contains
806		integer :: localError
807		integer :: propPack_i, propPack_j
808		integer :: loopStart, loopEnd, loop
809	+	integer :: iHash
810	+	integer :: i1
811	+
812
518	–	real(kind=dp) :: listSkin = 1.0
519	–
813		!! initialize local variables
814
815		#ifdef IS_MPI
#	Line 579 | Line 872 | contains
872		! (but only on the first time through):
873		if (loop .eq. loopStart) then
874		#ifdef IS_MPI
875	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
875	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
876		update_nlist)
877		#else
878	<	call checkNeighborList(nGroups, q_group, listSkin, &
878	>	call checkNeighborList(nGroups, q_group, skinThickness, &
879		update_nlist)
880		#endif
881		endif
#	Line 633 | Line 926 | contains
926		endif
927
928		#ifdef IS_MPI
929	+	me_j = atid_col(j)
930		call get_interatomic_vector(q_group_Row(:,i), &
931		q_group_Col(:,j), d_grp, rgrpsq)
932		#else
933	+	me_j = atid(j)
934		call get_interatomic_vector(q_group(:,i), &
935		q_group(:,j), d_grp, rgrpsq)
936	<	#endif
936	>	#endif
937
938	<	if (rgrpsq < rlistsq) then
938	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
939		if (update_nlist) then
940		nlist = nlist + 1
941
#	Line 660 | Line 955 | contains
955
956		list(nlist) = j
957		endif
958	+
959
960	<	if (loop .eq. PAIR_LOOP) then
961	<	vij = 0.0d0
666	<	fij(1:3) = 0.0d0
667	<	endif
960	>
961	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
962
963	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
964	<	in_switching_region)
965	<
966	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
967	<
968	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
969	<
970	<	atom1 = groupListRow(ia)
971	<
972	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
973	<
974	<	atom2 = groupListCol(jb)
975	<
976	<	if (skipThisPair(atom1, atom2)) cycle inner
977	<
978	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
979	<	d_atm(1:3) = d_grp(1:3)
980	<	ratmsq = rgrpsq
981	<	else
982	<	#ifdef IS_MPI
983	<	call get_interatomic_vector(q_Row(:,atom1), &
984	<	q_Col(:,atom2), d_atm, ratmsq)
985	<	#else
986	<	call get_interatomic_vector(q(:,atom1), &
987	<	q(:,atom2), d_atm, ratmsq)
988	<	#endif
989	<	endif
990	<
697	<	if (loop .eq. PREPAIR_LOOP) then
698	<	#ifdef IS_MPI
699	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
700	<	rgrpsq, d_grp, do_pot, do_stress, &
701	<	eFrame, A, f, t, pot_local)
702	<	#else
703	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
704	<	rgrpsq, d_grp, do_pot, do_stress, &
705	<	eFrame, A, f, t, pot)
706	<	#endif
707	<	else
708	<	#ifdef IS_MPI
709	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
710	<	do_pot, &
711	<	eFrame, A, f, t, pot_local, vpair, fpair)
963	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
964	>	if (loop .eq. PAIR_LOOP) then
965	>	vij = 0.0d0
966	>	fij(1:3) = 0.0d0
967	>	endif
968	>
969	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
970	>	group_switch, in_switching_region)
971	>
972	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
973	>
974	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
975	>
976	>	atom1 = groupListRow(ia)
977	>
978	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
979	>
980	>	atom2 = groupListCol(jb)
981	>
982	>	if (skipThisPair(atom1, atom2))  cycle inner
983	>
984	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
985	>	d_atm(1:3) = d_grp(1:3)
986	>	ratmsq = rgrpsq
987	>	else
988	>	#ifdef IS_MPI
989	>	call get_interatomic_vector(q_Row(:,atom1), &
990	>	q_Col(:,atom2), d_atm, ratmsq)
991		#else
992	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
993	<	do_pot,  &
715	<	eFrame, A, f, t, pot, vpair, fpair)
992	>	call get_interatomic_vector(q(:,atom1), &
993	>	q(:,atom2), d_atm, ratmsq)
994		#endif
995	+	endif
996	+
997	+	if (loop .eq. PREPAIR_LOOP) then
998	+	#ifdef IS_MPI
999	+	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1000	+	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1001	+	eFrame, A, f, t, pot_local)
1002	+	#else
1003	+	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	+	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1005	+	eFrame, A, f, t, pot)
1006	+	#endif
1007	+	else
1008	+	#ifdef IS_MPI
1009	+	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1010	+	do_pot, eFrame, A, f, t, pot_local, vpair, &
1011	+	fpair, d_grp, rgrp, rCut)
1012	+	#else
1013	+	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014	+	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1015	+	d_grp, rgrp, rCut)
1016	+	#endif
1017	+	vij = vij + vpair
1018	+	fij(1:3) = fij(1:3) + fpair(1:3)
1019	+	endif
1020	+	enddo inner
1021	+	enddo
1022
1023	<	vij = vij + vpair
1024	<	fij(1:3) = fij(1:3) + fpair(1:3)
1025	<	endif
1026	<	enddo inner
1027	<	enddo
1028	<
1029	<	if (loop .eq. PAIR_LOOP) then
1030	<	if (in_switching_region) then
1031	<	swderiv = vij*dswdr/rgrp
1032	<	fij(1) = fij(1) + swderiv*d_grp(1)
728	<	fij(2) = fij(2) + swderiv*d_grp(2)
729	<	fij(3) = fij(3) + swderiv*d_grp(3)
730	<
731	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
732	<	atom1=groupListRow(ia)
733	<	mf = mfactRow(atom1)
1023	>	if (loop .eq. PAIR_LOOP) then
1024	>	if (in_switching_region) then
1025	>	swderiv = vij*dswdr/rgrp
1026	>	fij(1) = fij(1) + swderiv*d_grp(1)
1027	>	fij(2) = fij(2) + swderiv*d_grp(2)
1028	>	fij(3) = fij(3) + swderiv*d_grp(3)
1029	>
1030	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1031	>	atom1=groupListRow(ia)
1032	>	mf = mfactRow(atom1)
1033		#ifdef IS_MPI
1034	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1035	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1036	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1034	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1035	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1036	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1037		#else
1038	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1039	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1040	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1038	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1039	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1040	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1041		#endif
1042	<	enddo
1043	<
1044	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1045	<	atom2=groupListCol(jb)
1046	<	mf = mfactCol(atom2)
1042	>	enddo
1043	>
1044	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1045	>	atom2=groupListCol(jb)
1046	>	mf = mfactCol(atom2)
1047		#ifdef IS_MPI
1048	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1049	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1050	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1048	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1049	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1050	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1051		#else
1052	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1053	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1054	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1052	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1053	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1054	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1055		#endif
1056	<	enddo
1057	<	endif
1056	>	enddo
1057	>	endif
1058
1059	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1059	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1060	>	endif
1061		endif
1062	<	end if
1062	>	endif
1063		enddo
1064	+
1065		enddo outer
1066
1067		if (update_nlist) then
#	Line 820 | Line 1121 | contains
1121
1122		if (do_pot) then
1123		! scatter/gather pot_row into the members of my column
1124	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1125	<
1124	>	do i = 1,LR_POT_TYPES
1125	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1126	>	end do
1127		! scatter/gather pot_local into all other procs
1128		! add resultant to get total pot
1129		do i = 1, nlocal
1130	<	pot_local = pot_local + pot_Temp(i)
1130	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1131	>	+ pot_Temp(1:LR_POT_TYPES,i)
1132		enddo
1133
1134		pot_Temp = 0.0_DP
1135	<
1136	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1135	>	do i = 1,LR_POT_TYPES
1136	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1137	>	end do
1138		do i = 1, nlocal
1139	<	pot_local = pot_local + pot_Temp(i)
1139	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1140	>	+ pot_Temp(1:LR_POT_TYPES,i)
1141		enddo
1142
1143		endif
1144		#endif
1145
1146	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1147	<
1148	<	if (FF_uses_RF .and. SIM_uses_RF) then
1146	>	if (SIM_requires_postpair_calc) then
1147	>	do i = 1, nlocal
1148	>
1149	>	! we loop only over the local atoms, so we don't need row and column
1150	>	! lookups for the types
1151	>
1152	>	me_i = atid(i)
1153	>
1154	>	! is the atom electrostatic?  See if it would have an
1155	>	! electrostatic interaction with itself
1156	>	iHash = InteractionHash(me_i,me_i)
1157
1158	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1159		#ifdef IS_MPI
1160	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1161	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
848	<	do i = 1,nlocal
849	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
850	<	end do
851	<	#endif
852	<
853	<	do i = 1, nLocal
854	<
855	<	rfpot = 0.0_DP
856	<	#ifdef IS_MPI
857	<	me_i = atid_row(i)
1160	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1161	>	t, do_pot)
1162		#else
1163	<	me_i = atid(i)
1163	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1164	>	t, do_pot)
1165		#endif
1166	<
1167	<	if (PropertyMap(me_i)%is_Dipole) then
1168	<
1169	<	mu_i = getDipoleMoment(me_i)
1170	<
1171	<	!! The reaction field needs to include a self contribution
1172	<	!! to the field:
1173	<	call accumulate_self_rf(i, mu_i, eFrame)
1174	<	!! Get the reaction field contribution to the
1175	<	!! potential and torques:
1176	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1166	>	endif
1167	>
1168	>
1169	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1170	>
1171	>	! loop over the excludes to accumulate RF stuff we've
1172	>	! left out of the normal pair loop
1173	>
1174	>	do i1 = 1, nSkipsForAtom(i)
1175	>	j = skipsForAtom(i, i1)
1176	>
1177	>	! prevent overcounting of the skips
1178	>	if (i.lt.j) then
1179	>	call get_interatomic_vector(q(:,i), &
1180	>	q(:,j), d_atm, ratmsq)
1181	>	rVal = dsqrt(ratmsq)
1182	>	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1183	>	in_switching_region)
1184		#ifdef IS_MPI
1185	<	pot_local = pot_local + rfpot
1185	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1186	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1187		#else
1188	<	pot = pot + rfpot
1189	<
1188	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1189	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1190		#endif
1191	<	endif
1192	<	enddo
1193	<	endif
1191	>	endif
1192	>	enddo
1193	>	endif
1194	>	enddo
1195		endif
1196	<
883	<
1196	>
1197		#ifdef IS_MPI
1198	<
1198	>
1199		if (do_pot) then
1200	<	pot = pot + pot_local
1201	<	!! we assume the c code will do the allreduce to get the total potential
889	<	!! we could do it right here if we needed to...
1200	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1201	>	mpi_comm_world,mpi_err)
1202		endif
1203	<
1203	>
1204		if (do_stress) then
1205		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1206		mpi_comm_world,mpi_err)
1207		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1208		mpi_comm_world,mpi_err)
1209		endif
1210	<
1210	>
1211		#else
1212	<
1212	>
1213		if (do_stress) then
1214		tau = tau_Temp
1215		virial = virial_Temp
1216		endif
1217	<
1217	>
1218		#endif
1219	<
1219	>
1220		end subroutine do_force_loop
1221
1222		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1223	<	eFrame, A, f, t, pot, vpair, fpair)
1223	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1224
1225	<	real( kind = dp ) :: pot, vpair, sw
1225	>	real( kind = dp ) :: vpair, sw
1226	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1227		real( kind = dp ), dimension(3) :: fpair
1228		real( kind = dp ), dimension(nLocal)   :: mfact
1229		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 921 | Line 1234 | contains
1234		logical, intent(inout) :: do_pot
1235		integer, intent(in) :: i, j
1236		real ( kind = dp ), intent(inout) :: rijsq
1237	<	real ( kind = dp )                :: r
1237	>	real ( kind = dp ), intent(inout) :: r_grp
1238		real ( kind = dp ), intent(inout) :: d(3)
1239	+	real ( kind = dp ), intent(inout) :: d_grp(3)
1240	+	real ( kind = dp ), intent(inout) :: rCut
1241	+	real ( kind = dp ) :: r
1242		integer :: me_i, me_j
1243
1244	+	integer :: iHash
1245	+
1246		r = sqrt(rijsq)
1247		vpair = 0.0d0
1248		fpair(1:3) = 0.0d0
#	Line 937 | Line 1255 | contains
1255		me_j = atid(j)
1256		#endif
1257
1258	<	!    write(*,*) i, j, me_i, me_j
1259	<
1260	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1261	<
1262	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
945	<	PropertyMap(me_j)%is_LennardJones ) then
946	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
947	<	endif
948	<
1258	>	iHash = InteractionHash(me_i, me_j)
1259	>
1260	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1261	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1262	>	pot(VDW_POT), f, do_pot)
1263		endif
1264	<
1265	<	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
1266	<
1267	<	if (PropertyMap(me_i)%is_Electrostatic .and. &
954	<	PropertyMap(me_j)%is_Electrostatic) then
955	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
956	<	pot, eFrame, f, t, do_pot)
957	<	endif
958	<
959	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
960	<	if ( PropertyMap(me_i)%is_Dipole .and. &
961	<	PropertyMap(me_j)%is_Dipole) then
962	<	if (FF_uses_RF .and. SIM_uses_RF) then
963	<	call accumulate_rf(i, j, r, eFrame, sw)
964	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
965	<	endif
966	<	endif
967	<	endif
1264	>
1265	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1266	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1267	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1268		endif
1269	<
1270	<
1271	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1272	<
973	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
974	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
975	<	pot, A, f, t, do_pot)
976	<	endif
977	<
1269	>
1270	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1271	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1272	>	pot(HB_POT), A, f, t, do_pot)
1273		endif
1274	<
1275	<	if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
1276	<	if ( PropertyMap(me_i)%is_StickyPower .and. &
1277	<	PropertyMap(me_j)%is_StickyPower) then
983	<	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
984	<	pot, A, f, t, do_pot)
985	<	endif
1274	>
1275	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1276	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1277	>	pot(HB_POT), A, f, t, do_pot)
1278		endif
1279
1280	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1281	<
1282	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
991	<	PropertyMap(me_j)%is_GayBerne) then
992	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
993	<	pot, A, f, t, do_pot)
994	<	endif
995	<
1280	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1281	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1282	>	pot(VDW_POT), A, f, t, do_pot)
1283		endif
1284	<
1285	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1286	<
1287	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1001	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1002	<	do_pot)
1003	<	endif
1004	<
1284	>
1285	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1286	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1287	>	pot(VDW_POT), A, f, t, do_pot)
1288		endif
1289	+
1290	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1291	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1292	+	pot(METALLIC_POT), f, do_pot)
1293	+	endif
1294	+
1295	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1296	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1297	+	pot(VDW_POT), A, f, t, do_pot)
1298	+	endif
1299	+
1300	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1301	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1302	+	pot(VDW_POT), A, f, t, do_pot)
1303	+	endif
1304
1305	<
1306	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1307	<
1010	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1011	<	if ( PropertyMap(me_i)%is_Shape .and. &
1012	<	PropertyMap(me_j)%is_Shape ) then
1013	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1014	<	pot, A, f, t, do_pot)
1015	<	endif
1016	<	if ( (PropertyMap(me_i)%is_Shape .and. &
1017	<	PropertyMap(me_j)%is_LennardJones) .or. &
1018	<	(PropertyMap(me_i)%is_LennardJones .and. &
1019	<	PropertyMap(me_j)%is_Shape) ) then
1020	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1021	<	pot, A, f, t, do_pot)
1022	<	endif
1305	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1306	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1307	>	pot(METALLIC_POT), f, do_pot)
1308		endif
1309
1310	+
1311	+
1312		end subroutine do_pair
1313
1314	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1314	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1315		do_pot, do_stress, eFrame, A, f, t, pot)
1316
1317	<	real( kind = dp ) :: pot, sw
1317	>	real( kind = dp ) :: sw
1318	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1319		real( kind = dp ), dimension(9,nLocal) :: eFrame
1320		real (kind=dp), dimension(9,nLocal) :: A
1321		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1035 | Line 1323 | contains
1323
1324		logical, intent(inout) :: do_pot, do_stress
1325		integer, intent(in) :: i, j
1326	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1326	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1327		real ( kind = dp )                :: r, rc
1328		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1329
1330	<	logical :: is_EAM_i, is_EAM_j
1330	>	integer :: me_i, me_j, iHash
1331
1044	–	integer :: me_i, me_j
1045	–
1046	–
1332		r = sqrt(rijsq)
1048	–	if (SIM_uses_molecular_cutoffs) then
1049	–	rc = sqrt(rcijsq)
1050	–	else
1051	–	rc = r
1052	–	endif
1333
1054	–
1334		#ifdef IS_MPI
1335		me_i = atid_row(i)
1336		me_j = atid_col(j)
#	Line 1060 | Line 1339 | contains
1339		me_j = atid(j)
1340		#endif
1341
1342	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1342	>	iHash = InteractionHash(me_i, me_j)
1343
1344	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1345	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1067	<
1344	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1345	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1346		endif
1347
1348	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1349	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1350	+	endif
1351	+
1352		end subroutine do_prepair
1353
1354
1355		subroutine do_preforce(nlocal,pot)
1356		integer :: nlocal
1357	<	real( kind = dp ) :: pot
1357	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1358
1359		if (FF_uses_EAM .and. SIM_uses_EAM) then
1360	<	call calc_EAM_preforce_Frho(nlocal,pot)
1360	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1361		endif
1362	+	if (FF_uses_SC .and. SIM_uses_SC) then
1363	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1364	+	endif
1365
1366
1367		end subroutine do_preforce
#	Line 1161 | Line 1446 | contains
1446		pot_Col = 0.0_dp
1447		pot_Temp = 0.0_dp
1448
1164	–	rf_Row = 0.0_dp
1165	–	rf_Col = 0.0_dp
1166	–	rf_Temp = 0.0_dp
1167	–
1449		#endif
1450
1451		if (FF_uses_EAM .and. SIM_uses_EAM) then
1452		call clean_EAM()
1453		endif
1454
1174	–	rf = 0.0_dp
1455		tau_Temp = 0.0_dp
1456		virial_Temp = 0.0_dp
1457		end subroutine zero_work_arrays
#	Line 1260 | Line 1540 | contains
1540
1541		function FF_UsesDirectionalAtoms() result(doesit)
1542		logical :: doesit
1543	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1264	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1265	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1543	>	doesit = FF_uses_DirectionalAtoms
1544		end function FF_UsesDirectionalAtoms
1545
1546		function FF_RequiresPrepairCalc() result(doesit)
1547		logical :: doesit
1548	<	doesit = FF_uses_EAM
1548	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1549	>	.or. FF_uses_MEAM
1550		end function FF_RequiresPrepairCalc
1551
1273	–	function FF_RequiresPostpairCalc() result(doesit)
1274	–	logical :: doesit
1275	–	doesit = FF_uses_RF
1276	–	end function FF_RequiresPostpairCalc
1277	–
1552		#ifdef PROFILE
1553		function getforcetime() result(totalforcetime)
1554		real(kind=dp) :: totalforcetime

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