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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2269 by chuckv, Tue Aug 9 19:40:56 2005 UTC vs.
Revision 3132 by chrisfen, Thu May 3 15:52:08 2007 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $
48	>	!! @version $Id: doForces.F90,v 1.89 2007-05-03 15:52:08 chrisfen Exp $, $Date: 2007-05-03 15:52:08 $, $Name: not supported by cvs2svn $, $Revision: 1.89 $
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 72 | Line 72 | module doForces
72		PRIVATE
73
74		#define __FORTRAN90
75	<	#include "UseTheForce/fSwitchingFunction.h"
75	>	#include "UseTheForce/fCutoffPolicy.h"
76		#include "UseTheForce/DarkSide/fInteractionMap.h"
77	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP    = 2
81
81	–	logical, save :: haveRlist = .false.
82		logical, save :: haveNeighborList = .false.
83		logical, save :: haveSIMvariables = .false.
84		logical, save :: haveSaneForceField = .false.
85	<	logical, save :: haveInteractionMap = .false.
85	>	logical, save :: haveInteractionHash = .false.
86	>	logical, save :: haveGtypeCutoffMap = .false.
87	>	logical, save :: haveDefaultCutoffs = .false.
88	>	logical, save :: haveSkinThickness = .false.
89	>	logical, save :: haveElectrostaticSummationMethod = .false.
90	>	logical, save :: haveCutoffPolicy = .false.
91	>	logical, save :: VisitCutoffsAfterComputing = .false.
92	>	logical, save :: do_box_dipole = .false.
93
94		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
95		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
96		logical, save :: FF_uses_GayBerne
97		logical, save :: FF_uses_EAM
98	<	logical, save :: FF_uses_Shapes
99	<	logical, save :: FF_uses_FLARB
100	<	logical, save :: FF_uses_RF
98	>	logical, save :: FF_uses_SC
99	>	logical, save :: FF_uses_MEAM
100	>
101
102		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
103		logical, save :: SIM_uses_EAM
104	<	logical, save :: SIM_uses_Shapes
105	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
104	>	logical, save :: SIM_uses_SC
105	>	logical, save :: SIM_uses_MEAM
106		logical, save :: SIM_requires_postpair_calc
107		logical, save :: SIM_requires_prepair_calc
108		logical, save :: SIM_uses_PBC
109	<	logical, save :: SIM_uses_molecular_cutoffs
109	>	logical, save :: SIM_uses_AtomicVirial
110
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 :: defaultDoShiftPot
117	+	logical, save :: defaultDoShiftFrc
118	+
119		public :: init_FF
120	+	public :: setCutoffs
121	+	public :: cWasLame
122	+	public :: setElectrostaticMethod
123	+	public :: setBoxDipole
124	+	public :: getBoxDipole
125	+	public :: setCutoffPolicy
126	+	public :: setSkinThickness
127		public :: do_force_loop
122	–	!  public :: setRlistDF
123	–	!public :: addInteraction
124	–	!public :: setInteractionHash
125	–	!public :: getInteractionHash
126	–	public :: createInteractionMap
127	–	public :: createGroupCutoffs
128
129		#ifdef PROFILE
130		public :: getforcetime
#	Line 133 | Line 133 | module doForces
133		integer :: nLoops
134		#endif
135
136	<	!! Variables for cutoff mapping and interaction mapping
137	<	! Bit hash to determine pair-pair interactions.
138	<	integer, dimension(:,:),allocatable :: InteractionHash
139	<	!! Cuttoffs in OOPSE are handled on a Group-Group pair basis.
140	<	! Largest cutoff for atypes for all potentials
141	<	real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff
142	<	! Largest cutoff for groups
143	<	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
144	<	! Group to Gtype transformation Map
145	<	integer,dimension(:), allocatable :: groupToGtype
146	<	! Group Type Max Cutoff
147	<	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
148	<	! GroupType definition
149	<	type ::gtype
150	<	real(kind=dp) :: rcut ! Group Cutoff
151	<	real(kind=dp) :: rcutsq ! Group Cutoff Squared
152	<	real(kind=dp) :: rlistsq ! List cutoff Squared
153	<	end type gtype
136	>	!! Variables for cutoff mapping and interaction mapping
137	>	! Bit hash to determine pair-pair interactions.
138	>	integer, dimension(:,:), allocatable :: InteractionHash
139	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
140	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
141	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
142
143	<	type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap
144	<
143	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
144	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
145	>
146	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
147	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
148	>	type ::gtypeCutoffs
149	>	real(kind=dp) :: rcut
150	>	real(kind=dp) :: rcutsq
151	>	real(kind=dp) :: rlistsq
152	>	end type gtypeCutoffs
153	>	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
154	>
155	>	real(kind=dp), dimension(3) :: boxDipole
156	>
157		contains
158
159	<
160	<	subroutine createInteractionMap(status)
159	>	subroutine createInteractionHash()
160		integer :: nAtypes
162	–	integer, intent(out) :: status
161		integer :: i
162		integer :: j
163	<	integer :: ihash
166	<	real(kind=dp) :: myRcut
163	>	integer :: iHash
164		!! Test Types
165		logical :: i_is_LJ
166		logical :: i_is_Elect
#	Line 172 | Line 169 | contains
169		logical :: i_is_GB
170		logical :: i_is_EAM
171		logical :: i_is_Shape
172	+	logical :: i_is_SC
173	+	logical :: i_is_MEAM
174		logical :: j_is_LJ
175		logical :: j_is_Elect
176		logical :: j_is_Sticky
#	Line 179 | Line 178 | contains
178		logical :: j_is_GB
179		logical :: j_is_EAM
180		logical :: j_is_Shape
181	<
182	<	status = 0
181	>	logical :: j_is_SC
182	>	logical :: j_is_MEAM
183	>	real(kind=dp) :: myRcut
184
185		if (.not. associated(atypes)) then
186	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!")
187	<	status = -1
186	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
187		return
188		endif
189
190		nAtypes = getSize(atypes)
191
192		if (nAtypes == 0) then
193	<	status = -1
193	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
194		return
195		end if
196
197		if (.not. allocated(InteractionHash)) then
198		allocate(InteractionHash(nAtypes,nAtypes))
199	+	else
200	+	deallocate(InteractionHash)
201	+	allocate(InteractionHash(nAtypes,nAtypes))
202		endif
203	+
204	+	if (.not. allocated(atypeMaxCutoff)) then
205	+	allocate(atypeMaxCutoff(nAtypes))
206	+	else
207	+	deallocate(atypeMaxCutoff)
208	+	allocate(atypeMaxCutoff(nAtypes))
209	+	endif
210
211		do i = 1, nAtypes
212		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 207 | Line 216 | contains
216		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
217		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
218		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
219	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
220	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
221
222		do j = i, nAtypes
223
#	Line 220 | Line 231 | contains
231		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
232		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
233		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
234	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
235	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
236
237		if (i_is_LJ .and. j_is_LJ) then
238		iHash = ior(iHash, LJ_PAIR)
#	Line 241 | Line 254 | contains
254		iHash = ior(iHash, EAM_PAIR)
255		endif
256
257	+	if (i_is_SC .and. j_is_SC) then
258	+	iHash = ior(iHash, SC_PAIR)
259	+	endif
260	+
261		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
262		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
263		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 | Line 274 | contains
274
275		end do
276
277	<	haveInteractionMap = .true.
278	<	end subroutine createInteractionMap
277	>	haveInteractionHash = .true.
278	>	end subroutine createInteractionHash
279
280	<	subroutine createGroupCutoffs(skinThickness,defaultrList,stat)
264	<	real(kind=dp), intent(in), optional :: defaultRList
265	<	real(kind-dp), intent(in), :: skinThickenss
266	<	! Query each potential and return the cutoff for that potential. We
267	<	! build the neighbor list based on the largest cutoff value for that
268	<	! atype. Each potential can decide whether to calculate the force for
269	<	! that atype based upon it's own cutoff.
270	<
280	>	subroutine createGtypeCutoffMap()
281
282	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
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 :: i_is_SC
290	>	logical :: GtypeFound
291
292	<	integer :: iMap
293	<	integer :: map_i,map_j
294	<	real(kind=dp) :: thisRCut = 0.0_dp
295	<	real(kind=dp) :: actualCutoff = 0.0_dp
296	<	integer, intent(out) :: stat
297	<	integer :: nAtypes
298	<	integer :: myStatus
292	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
293	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
294	>	integer :: nGroupsInRow
295	>	integer :: nGroupsInCol
296	>	integer :: nGroupTypesRow,nGroupTypesCol
297	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
298	>	real(kind=dp) :: biggestAtypeCutoff
299
300	<	stat = 0
301	<	if (.not. haveInteractionMap) then
302	<
303	<	call createInteractionMap(myStatus)
304	<
305	<	if (myStatus .ne. 0) then
306	<	write(default_error, *) 'createInteractionMap failed in doForces!'
307	<	stat = -1
308	<	return
300	>	if (.not. haveInteractionHash) then
301	>	call createInteractionHash()
302	>	endif
303	>	#ifdef IS_MPI
304	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
305	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
306	>	#endif
307	>	nAtypes = getSize(atypes)
308	>	! Set all of the initial cutoffs to zero.
309	>	atypeMaxCutoff = 0.0_dp
310	>	do i = 1, nAtypes
311	>	if (SimHasAtype(i)) then
312	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
313	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
314	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
315	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
316	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
317	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
318	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
319	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
320	>
321	>	if (haveDefaultCutoffs) then
322	>	atypeMaxCutoff(i) = defaultRcut
323	>	else
324	>	if (i_is_LJ) then
325	>	thisRcut = getSigma(i) * 2.5_dp
326	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
327	>	endif
328	>	if (i_is_Elect) then
329	>	thisRcut = defaultRcut
330	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
331	>	endif
332	>	if (i_is_Sticky) then
333	>	thisRcut = getStickyCut(i)
334	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
335	>	endif
336	>	if (i_is_StickyP) then
337	>	thisRcut = getStickyPowerCut(i)
338	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
339	>	endif
340	>	if (i_is_GB) then
341	>	thisRcut = getGayBerneCut(i)
342	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
343	>	endif
344	>	if (i_is_EAM) then
345	>	thisRcut = getEAMCut(i)
346	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347	>	endif
348	>	if (i_is_Shape) then
349	>	thisRcut = getShapeCut(i)
350	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	>	endif
352	>	if (i_is_SC) then
353	>	thisRcut = getSCCut(i)
354	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
355	>	endif
356	>	endif
357	>
358	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
359	>	biggestAtypeCutoff = atypeMaxCutoff(i)
360	>	endif
361	>
362		endif
363	+	enddo
364	+
365	+	istart = 1
366	+	jstart = 1
367	+	#ifdef IS_MPI
368	+	iend = nGroupsInRow
369	+	jend = nGroupsInCol
370	+	#else
371	+	iend = nGroups
372	+	jend = nGroups
373	+	#endif
374	+
375	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
376	+	if(.not.allocated(groupToGtypeRow)) then
377	+	!  allocate(groupToGtype(iend))
378	+	allocate(groupToGtypeRow(iend))
379	+	else
380	+	deallocate(groupToGtypeRow)
381	+	allocate(groupToGtypeRow(iend))
382		endif
383	<
384	<	nAtypes = getSize(atypes)
385	<	!! If we pass a default rcut, set all atypes to that cutoff distance
386	<	if(present(defaultRList)) then
387	<	InteractionMap(:,:)%rCut = defaultRCut
298	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
299	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
300	<	haveRlist = .true.
301	<	return
383	>	if(.not.allocated(groupMaxCutoffRow)) then
384	>	allocate(groupMaxCutoffRow(iend))
385	>	else
386	>	deallocate(groupMaxCutoffRow)
387	>	allocate(groupMaxCutoffRow(iend))
388		end if
389
390	<	do map_i = 1,nAtypes
391	<	do map_j = map_i,nAtypes
392	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
393	<
394	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
395	<	! thisRCut = getLJCutOff(map_i,map_j)
310	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
311	<	endif
312	<
313	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
314	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
315	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
316	<	endif
317	<
318	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
319	<	! thisRCut = getStickyCutOff(map_i,map_j)
320	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
321	<	endif
322	<
323	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
324	<	! thisRCut = getStickyPowerCutOff(map_i,map_j)
325	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
326	<	endif
327	<
328	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
329	<	! thisRCut = getGayberneCutOff(map_i,map_j)
330	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
331	<	endif
332	<
333	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
334	<	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
335	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
336	<	endif
337	<
338	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
339	<	!              thisRCut = getEAMCutOff(map_i,map_j)
340	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
341	<	endif
342	<
343	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
344	<	!              thisRCut = getShapeCutOff(map_i,map_j)
345	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
346	<	endif
347	<
348	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
349	<	!              thisRCut = getShapeLJCutOff(map_i,map_j)
350	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
351	<	endif
352	<	InteractionMap(map_i, map_j)%rCut = actualCutoff
353	<	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
354	<	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
390	>	if(.not.allocated(gtypeMaxCutoffRow)) then
391	>	allocate(gtypeMaxCutoffRow(iend))
392	>	else
393	>	deallocate(gtypeMaxCutoffRow)
394	>	allocate(gtypeMaxCutoffRow(iend))
395	>	endif
396
356	–	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
357	–	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
358	–	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
359	–	end do
360	–	end do
361	–	! now the groups
397
398	+	#ifdef IS_MPI
399	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
400	+	if(.not.associated(groupToGtypeCol)) then
401	+	allocate(groupToGtypeCol(jend))
402	+	else
403	+	deallocate(groupToGtypeCol)
404	+	allocate(groupToGtypeCol(jend))
405	+	end if
406
407	+	if(.not.associated(groupMaxCutoffCol)) then
408	+	allocate(groupMaxCutoffCol(jend))
409	+	else
410	+	deallocate(groupMaxCutoffCol)
411	+	allocate(groupMaxCutoffCol(jend))
412	+	end if
413	+	if(.not.associated(gtypeMaxCutoffCol)) then
414	+	allocate(gtypeMaxCutoffCol(jend))
415	+	else
416	+	deallocate(gtypeMaxCutoffCol)
417	+	allocate(gtypeMaxCutoffCol(jend))
418	+	end if
419
420	<	haveRlist = .true.
421	<	end subroutine createGroupCutoffs
420	>	groupMaxCutoffCol = 0.0_dp
421	>	gtypeMaxCutoffCol = 0.0_dp
422
423	<	subroutine setSimVariables()
424	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
425	<	SIM_uses_LennardJones = SimUsesLennardJones()
371	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
372	<	SIM_uses_Charges = SimUsesCharges()
373	<	SIM_uses_Dipoles = SimUsesDipoles()
374	<	SIM_uses_Sticky = SimUsesSticky()
375	<	SIM_uses_StickyPower = SimUsesStickyPower()
376	<	SIM_uses_GayBerne = SimUsesGayBerne()
377	<	SIM_uses_EAM = SimUsesEAM()
378	<	SIM_uses_Shapes = SimUsesShapes()
379	<	SIM_uses_FLARB = SimUsesFLARB()
380	<	SIM_uses_RF = SimUsesRF()
381	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
382	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
383	<	SIM_uses_PBC = SimUsesPBC()
423	>	#endif
424	>	groupMaxCutoffRow = 0.0_dp
425	>	gtypeMaxCutoffRow = 0.0_dp
426
385	–	haveSIMvariables = .true.
427
428	<	return
429	<	end subroutine setSimVariables
428	>	!! first we do a single loop over the cutoff groups to find the
429	>	!! largest cutoff for any atypes present in this group.  We also
430	>	!! create gtypes at this point.
431	>
432	>	tol = 1.0e-6_dp
433	>	nGroupTypesRow = 0
434	>	nGroupTypesCol = 0
435	>	do i = istart, iend
436	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
437	>	groupMaxCutoffRow(i) = 0.0_dp
438	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
439	>	atom1 = groupListRow(ia)
440	>	#ifdef IS_MPI
441	>	me_i = atid_row(atom1)
442	>	#else
443	>	me_i = atid(atom1)
444	>	#endif
445	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
446	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
447	>	endif
448	>	enddo
449	>	if (nGroupTypesRow.eq.0) then
450	>	nGroupTypesRow = nGroupTypesRow + 1
451	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
452	>	groupToGtypeRow(i) = nGroupTypesRow
453	>	else
454	>	GtypeFound = .false.
455	>	do g = 1, nGroupTypesRow
456	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
457	>	groupToGtypeRow(i) = g
458	>	GtypeFound = .true.
459	>	endif
460	>	enddo
461	>	if (.not.GtypeFound) then
462	>	nGroupTypesRow = nGroupTypesRow + 1
463	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
464	>	groupToGtypeRow(i) = nGroupTypesRow
465	>	endif
466	>	endif
467	>	enddo
468	>
469	>	#ifdef IS_MPI
470	>	do j = jstart, jend
471	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
472	>	groupMaxCutoffCol(j) = 0.0_dp
473	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
474	>	atom1 = groupListCol(ja)
475	>
476	>	me_j = atid_col(atom1)
477	>
478	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
479	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
480	>	endif
481	>	enddo
482	>
483	>	if (nGroupTypesCol.eq.0) then
484	>	nGroupTypesCol = nGroupTypesCol + 1
485	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
486	>	groupToGtypeCol(j) = nGroupTypesCol
487	>	else
488	>	GtypeFound = .false.
489	>	do g = 1, nGroupTypesCol
490	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
491	>	groupToGtypeCol(j) = g
492	>	GtypeFound = .true.
493	>	endif
494	>	enddo
495	>	if (.not.GtypeFound) then
496	>	nGroupTypesCol = nGroupTypesCol + 1
497	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
498	>	groupToGtypeCol(j) = nGroupTypesCol
499	>	endif
500	>	endif
501	>	enddo
502	>
503	>	#else
504	>	! Set pointers to information we just found
505	>	nGroupTypesCol = nGroupTypesRow
506	>	groupToGtypeCol => groupToGtypeRow
507	>	gtypeMaxCutoffCol => gtypeMaxCutoffRow
508	>	groupMaxCutoffCol => groupMaxCutoffRow
509	>	#endif
510	>
511	>	!! allocate the gtypeCutoffMap here.
512	>	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
513	>	!! then we do a double loop over all the group TYPES to find the cutoff
514	>	!! map between groups of two types
515	>	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
516	>
517	>	do i = 1, nGroupTypesRow
518	>	do j = 1, nGroupTypesCol
519	>
520	>	select case(cutoffPolicy)
521	>	case(TRADITIONAL_CUTOFF_POLICY)
522	>	thisRcut = tradRcut
523	>	case(MIX_CUTOFF_POLICY)
524	>	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
525	>	case(MAX_CUTOFF_POLICY)
526	>	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
527	>	case default
528	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
529	>	return
530	>	end select
531	>	gtypeCutoffMap(i,j)%rcut = thisRcut
532	>
533	>	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
534	>
535	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
536	>
537	>	if (.not.haveSkinThickness) then
538	>	skinThickness = 1.0_dp
539	>	endif
540	>
541	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
542	>
543	>	! sanity check
544	>
545	>	if (haveDefaultCutoffs) then
546	>	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
547	>	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
548	>	endif
549	>	endif
550	>	enddo
551	>	enddo
552	>
553	>	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
554	>	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
555	>	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
556	>	#ifdef IS_MPI
557	>	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
558	>	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
559	>	#endif
560	>	groupMaxCutoffCol => null()
561	>	gtypeMaxCutoffCol => null()
562	>
563	>	haveGtypeCutoffMap = .true.
564	>	end subroutine createGtypeCutoffMap
565	>
566	>	subroutine setCutoffs(defRcut, defRsw, defSP, defSF)
567	>
568	>	real(kind=dp),intent(in) :: defRcut, defRsw
569	>	logical, intent(in) :: defSP, defSF
570	>	character(len = statusMsgSize) :: errMsg
571	>	integer :: localError
572	>
573	>	defaultRcut = defRcut
574	>	defaultRsw = defRsw
575	>
576	>	defaultDoShiftPot = defSP
577	>	defaultDoShiftFrc = defSF
578	>
579	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
580	>	if (defaultDoShiftFrc) then
581	>	write(errMsg, *) &
582	>	'cutoffRadius and switchingRadius are set to the', newline &
583	>	// tab, 'same value.  OOPSE will use shifted force', newline &
584	>	// tab, 'potentials instead of switching functions.'
585	>
586	>	call handleInfo("setCutoffs", errMsg)
587	>	else
588	>	write(errMsg, *) &
589	>	'cutoffRadius and switchingRadius are set to the', newline &
590	>	// tab, 'same value.  OOPSE will use shifted', newline &
591	>	// tab, 'potentials instead of switching functions.'
592	>
593	>	call handleInfo("setCutoffs", errMsg)
594	>
595	>	defaultDoShiftPot = .true.
596	>	endif
597	>
598	>	endif
599	>
600	>	localError = 0
601	>	call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, &
602	>	defaultDoShiftFrc )
603	>	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
604	>	call setCutoffEAM( defaultRcut )
605	>	call setCutoffSC( defaultRcut )
606	>	call set_switch(defaultRsw, defaultRcut)
607	>	call setHmatDangerousRcutValue(defaultRcut)
608	>
609	>	haveDefaultCutoffs = .true.
610	>	haveGtypeCutoffMap = .false.
611	>
612	>	end subroutine setCutoffs
613	>
614	>	subroutine cWasLame()
615	>
616	>	VisitCutoffsAfterComputing = .true.
617	>	return
618	>
619	>	end subroutine cWasLame
620	>
621	>	subroutine setCutoffPolicy(cutPolicy)
622	>
623	>	integer, intent(in) :: cutPolicy
624	>
625	>	cutoffPolicy = cutPolicy
626	>	haveCutoffPolicy = .true.
627	>	haveGtypeCutoffMap = .false.
628	>
629	>	end subroutine setCutoffPolicy
630	>
631	>	subroutine setBoxDipole()
632	>
633	>	do_box_dipole = .true.
634	>
635	>	end subroutine setBoxDipole
636
637	+	subroutine getBoxDipole( box_dipole )
638	+
639	+	real(kind=dp), intent(inout), dimension(3) :: box_dipole
640	+
641	+	box_dipole = boxDipole
642	+
643	+	end subroutine getBoxDipole
644	+
645	+	subroutine setElectrostaticMethod( thisESM )
646	+
647	+	integer, intent(in) :: thisESM
648	+
649	+	electrostaticSummationMethod = thisESM
650	+	haveElectrostaticSummationMethod = .true.
651	+
652	+	end subroutine setElectrostaticMethod
653	+
654	+	subroutine setSkinThickness( thisSkin )
655	+
656	+	real(kind=dp), intent(in) :: thisSkin
657	+
658	+	skinThickness = thisSkin
659	+	haveSkinThickness = .true.
660	+	haveGtypeCutoffMap = .false.
661	+
662	+	end subroutine setSkinThickness
663	+
664	+	subroutine setSimVariables()
665	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
666	+	SIM_uses_EAM = SimUsesEAM()
667	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
668	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
669	+	SIM_uses_PBC = SimUsesPBC()
670	+	SIM_uses_SC = SimUsesSC()
671	+	SIM_uses_AtomicVirial = SimUsesAtomicVirial()
672	+
673	+	haveSIMvariables = .true.
674	+
675	+	return
676	+	end subroutine setSimVariables
677	+
678		subroutine doReadyCheck(error)
679		integer, intent(out) :: error
392	–
680		integer :: myStatus
681
682		error = 0
683
684	<	if (.not. haveInteractionMap) then
685	<
399	<	myStatus = 0
400	<	call createInteractionMap(myStatus)
401	<
402	<	if (myStatus .ne. 0) then
403	<	write(default_error, *) 'createInteractionMap failed in doForces!'
404	<	error = -1
405	<	return
406	<	endif
684	>	if (.not. haveInteractionHash) then
685	>	call createInteractionHash()
686		endif
687
688	<	if (.not. haveSIMvariables) then
689	<	call setSimVariables()
688	>	if (.not. haveGtypeCutoffMap) then
689	>	call createGtypeCutoffMap()
690		endif
691
692	<	if (.not. haveRlist) then
693	<	write(default_error, *) 'rList has not been set in doForces!'
694	<	error = -1
695	<	return
692	>	if (VisitCutoffsAfterComputing) then
693	>	call set_switch(largestRcut, largestRcut)
694	>	call setHmatDangerousRcutValue(largestRcut)
695	>	call setCutoffEAM(largestRcut)
696	>	call setCutoffSC(largestRcut)
697	>	VisitCutoffsAfterComputing = .false.
698		endif
699
700	+	if (.not. haveSIMvariables) then
701	+	call setSimVariables()
702	+	endif
703	+
704		if (.not. haveNeighborList) then
705		write(default_error, *) 'neighbor list has not been initialized in doForces!'
706		error = -1
707		return
708		end if
709	<
709	>
710		if (.not. haveSaneForceField) then
711		write(default_error, *) 'Force Field is not sane in doForces!'
712		error = -1
713		return
714		end if
715	<
715	>
716		#ifdef IS_MPI
717		if (.not. isMPISimSet()) then
718		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 439 | Line 724 | contains
724		end subroutine doReadyCheck
725
726
727	<	subroutine init_FF(use_RF_c, thisStat)
727	>	subroutine init_FF(thisStat)
728
444	–	logical, intent(in) :: use_RF_c
445	–
729		integer, intent(out) :: thisStat
730		integer :: my_status, nMatches
731		integer, pointer :: MatchList(:) => null()
449	–	real(kind=dp) :: rcut, rrf, rt, dielect
732
733		!! assume things are copacetic, unless they aren't
734		thisStat = 0
735
454	–	!! Fortran's version of a cast:
455	–	FF_uses_RF = use_RF_c
456	–
736		!! init_FF is called *after* all of the atom types have been
737		!! defined in atype_module using the new_atype subroutine.
738		!!
#	Line 461 | Line 740 | contains
740		!! interactions are used by the force field.
741
742		FF_uses_DirectionalAtoms = .false.
464	–	FF_uses_LennardJones = .false.
465	–	FF_uses_Electrostatics = .false.
466	–	FF_uses_Charges = .false.
743		FF_uses_Dipoles = .false.
468	–	FF_uses_Sticky = .false.
469	–	FF_uses_StickyPower = .false.
744		FF_uses_GayBerne = .false.
745		FF_uses_EAM = .false.
746	<	FF_uses_Shapes = .false.
473	<	FF_uses_FLARB = .false.
746	>	FF_uses_SC = .false.
747
748		call getMatchingElementList(atypes, "is_Directional", .true., &
749		nMatches, MatchList)
750		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
751
479	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
480	–	nMatches, MatchList)
481	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
482	–
483	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
484	–	nMatches, MatchList)
485	–	if (nMatches .gt. 0) then
486	–	FF_uses_Electrostatics = .true.
487	–	endif
488	–
489	–	call getMatchingElementList(atypes, "is_Charge", .true., &
490	–	nMatches, MatchList)
491	–	if (nMatches .gt. 0) then
492	–	FF_uses_Charges = .true.
493	–	FF_uses_Electrostatics = .true.
494	–	endif
495	–
752		call getMatchingElementList(atypes, "is_Dipole", .true., &
753		nMatches, MatchList)
754	<	if (nMatches .gt. 0) then
499	<	FF_uses_Dipoles = .true.
500	<	FF_uses_Electrostatics = .true.
501	<	FF_uses_DirectionalAtoms = .true.
502	<	endif
503	<
504	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
505	<	nMatches, MatchList)
506	<	if (nMatches .gt. 0) then
507	<	FF_uses_Quadrupoles = .true.
508	<	FF_uses_Electrostatics = .true.
509	<	FF_uses_DirectionalAtoms = .true.
510	<	endif
511	<
512	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
513	<	MatchList)
514	<	if (nMatches .gt. 0) then
515	<	FF_uses_Sticky = .true.
516	<	FF_uses_DirectionalAtoms = .true.
517	<	endif
518	<
519	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
520	<	MatchList)
521	<	if (nMatches .gt. 0) then
522	<	FF_uses_StickyPower = .true.
523	<	FF_uses_DirectionalAtoms = .true.
524	<	endif
754	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
755
756		call getMatchingElementList(atypes, "is_GayBerne", .true., &
757		nMatches, MatchList)
758	<	if (nMatches .gt. 0) then
529	<	FF_uses_GayBerne = .true.
530	<	FF_uses_DirectionalAtoms = .true.
531	<	endif
758	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
759
760		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
761		if (nMatches .gt. 0) FF_uses_EAM = .true.
762
763	<	call getMatchingElementList(atypes, "is_Shape", .true., &
764	<	nMatches, MatchList)
538	<	if (nMatches .gt. 0) then
539	<	FF_uses_Shapes = .true.
540	<	FF_uses_DirectionalAtoms = .true.
541	<	endif
763	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
764	>	if (nMatches .gt. 0) FF_uses_SC = .true.
765
543	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
544	–	nMatches, MatchList)
545	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
766
547	–	!! Assume sanity (for the sake of argument)
767		haveSaneForceField = .true.
768
550	–	!! check to make sure the FF_uses_RF setting makes sense
551	–
552	–	if (FF_uses_dipoles) then
553	–	if (FF_uses_RF) then
554	–	dielect = getDielect()
555	–	call initialize_rf(dielect)
556	–	endif
557	–	else
558	–	if (FF_uses_RF) then
559	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
560	–	thisStat = -1
561	–	haveSaneForceField = .false.
562	–	return
563	–	endif
564	–	endif
565	–
566	–	!sticky module does not contain check_sticky_FF anymore
567	–	!if (FF_uses_sticky) then
568	–	!   call check_sticky_FF(my_status)
569	–	!   if (my_status /= 0) then
570	–	!      thisStat = -1
571	–	!      haveSaneForceField = .false.
572	–	!      return
573	–	!   end if
574	–	!endif
575	–
769		if (FF_uses_EAM) then
770		call init_EAM_FF(my_status)
771		if (my_status /= 0) then
#	Line 583 | Line 776 | contains
776		end if
777		endif
778
586	–	if (FF_uses_GayBerne) then
587	–	call check_gb_pair_FF(my_status)
588	–	if (my_status .ne. 0) then
589	–	thisStat = -1
590	–	haveSaneForceField = .false.
591	–	return
592	–	endif
593	–	endif
594	–
595	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
596	–	endif
597	–
779		if (.not. haveNeighborList) then
780		!! Create neighbor lists
781		call expandNeighborList(nLocal, my_status)
#	Line 628 | Line 809 | contains
809
810		!! Stress Tensor
811		real( kind = dp), dimension(9) :: tau
812	<	real ( kind = dp ) :: pot
812	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
813		logical ( kind = 2) :: do_pot_c, do_stress_c
814		logical :: do_pot
815		logical :: do_stress
816		logical :: in_switching_region
817		#ifdef IS_MPI
818	<	real( kind = DP ) :: pot_local
818	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
819		integer :: nAtomsInRow
820		integer :: nAtomsInCol
821		integer :: nprocs
#	Line 647 | Line 828 | contains
828		integer :: istart, iend
829		integer :: ia, jb, atom1, atom2
830		integer :: nlist
831	<	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
831	>	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij
832		real( kind = DP ) :: sw, dswdr, swderiv, mf
833	<	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
834	<	real(kind=dp) :: rfpot, mu_i, virial
833	>	real( kind = DP ) :: rVal
834	>	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag
835	>	real(kind=dp) :: rfpot, mu_i
836	>	real(kind=dp):: rCut
837		integer :: me_i, me_j, n_in_i, n_in_j
838		logical :: is_dp_i
839		integer :: neighborListSize
#	Line 658 | Line 841 | contains
841		integer :: localError
842		integer :: propPack_i, propPack_j
843		integer :: loopStart, loopEnd, loop
844	<	integer :: iMap
845	<	real(kind=dp) :: listSkin = 1.0
844	>	integer :: iHash
845	>	integer :: i1
846
847	+	!! the variables for the box dipole moment
848	+	#ifdef IS_MPI
849	+	integer :: pChgCount_local
850	+	integer :: nChgCount_local
851	+	real(kind=dp) :: pChg_local
852	+	real(kind=dp) :: nChg_local
853	+	real(kind=dp), dimension(3) :: pChgPos_local
854	+	real(kind=dp), dimension(3) :: nChgPos_local
855	+	real(kind=dp), dimension(3) :: dipVec_local
856	+	#endif
857	+	integer :: pChgCount
858	+	integer :: nChgCount
859	+	real(kind=dp) :: pChg
860	+	real(kind=dp) :: nChg
861	+	real(kind=dp) :: chg_value
862	+	real(kind=dp), dimension(3) :: pChgPos
863	+	real(kind=dp), dimension(3) :: nChgPos
864	+	real(kind=dp), dimension(3) :: dipVec
865	+	real(kind=dp), dimension(3) :: chgVec
866	+
867	+	!! initialize box dipole variables
868	+	if (do_box_dipole) then
869	+	#ifdef IS_MPI
870	+	pChg_local = 0.0_dp
871	+	nChg_local = 0.0_dp
872	+	pChgCount_local = 0
873	+	nChgCount_local = 0
874	+	do i=1, 3
875	+	pChgPos_local = 0.0_dp
876	+	nChgPos_local = 0.0_dp
877	+	dipVec_local = 0.0_dp
878	+	enddo
879	+	#endif
880	+	pChg = 0.0_dp
881	+	nChg = 0.0_dp
882	+	pChgCount = 0
883	+	nChgCount = 0
884	+	chg_value = 0.0_dp
885	+
886	+	do i=1, 3
887	+	pChgPos(i) = 0.0_dp
888	+	nChgPos(i) = 0.0_dp
889	+	dipVec(i) = 0.0_dp
890	+	chgVec(i) = 0.0_dp
891	+	boxDipole(i) = 0.0_dp
892	+	enddo
893	+	endif
894	+
895		!! initialize local variables
896
897		#ifdef IS_MPI
#	Line 723 | Line 954 | contains
954		! (but only on the first time through):
955		if (loop .eq. loopStart) then
956		#ifdef IS_MPI
957	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
957	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
958		update_nlist)
959		#else
960	<	call checkNeighborList(nGroups, q_group, listSkin, &
960	>	call checkNeighborList(nGroups, q_group, skinThickness, &
961		update_nlist)
962		#endif
963		endif
#	Line 750 | Line 981 | contains
981		#endif
982		outer: do i = istart, iend
983
753	–	#ifdef IS_MPI
754	–	me_i = atid_row(i)
755	–	#else
756	–	me_i = atid(i)
757	–	#endif
758	–
984		if (update_nlist) point(i) = nlist + 1
985
986		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 790 | Line 1015 | contains
1015		me_j = atid(j)
1016		call get_interatomic_vector(q_group(:,i), &
1017		q_group(:,j), d_grp, rgrpsq)
1018	<	#endif
1018	>	#endif
1019
1020	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
1020	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
1021		if (update_nlist) then
1022		nlist = nlist + 1
1023
#	Line 812 | Line 1037 | contains
1037
1038		list(nlist) = j
1039		endif
1040	+
1041	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1042
1043	<	if (loop .eq. PAIR_LOOP) then
1044	<	vij = 0.0d0
1045	<	fij(1:3) = 0.0d0
1046	<	endif
1047	<
1048	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
1049	<	in_switching_region)
1050	<
1051	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1052	<
1053	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
1054	<
1055	<	atom1 = groupListRow(ia)
1056	<
1057	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1058	<
1059	<	atom2 = groupListCol(jb)
1060	<
1061	<	if (skipThisPair(atom1, atom2)) cycle inner
1062	<
1063	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1064	<	d_atm(1:3) = d_grp(1:3)
1065	<	ratmsq = rgrpsq
1066	<	else
1067	<	#ifdef IS_MPI
1068	<	call get_interatomic_vector(q_Row(:,atom1), &
1069	<	q_Col(:,atom2), d_atm, ratmsq)
1043	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1044	>	if (loop .eq. PAIR_LOOP) then
1045	>	vij = 0.0_dp
1046	>	fij(1) = 0.0_dp
1047	>	fij(2) = 0.0_dp
1048	>	fij(3) = 0.0_dp
1049	>	endif
1050	>
1051	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1052	>
1053	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
1054	>
1055	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
1056	>
1057	>	atom1 = groupListRow(ia)
1058	>
1059	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
1060	>
1061	>	atom2 = groupListCol(jb)
1062	>
1063	>	if (skipThisPair(atom1, atom2))  cycle inner
1064	>
1065	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1066	>	d_atm(1) = d_grp(1)
1067	>	d_atm(2) = d_grp(2)
1068	>	d_atm(3) = d_grp(3)
1069	>	ratmsq = rgrpsq
1070	>	else
1071	>	#ifdef IS_MPI
1072	>	call get_interatomic_vector(q_Row(:,atom1), &
1073	>	q_Col(:,atom2), d_atm, ratmsq)
1074		#else
1075	<	call get_interatomic_vector(q(:,atom1), &
1076	<	q(:,atom2), d_atm, ratmsq)
1075	>	call get_interatomic_vector(q(:,atom1), &
1076	>	q(:,atom2), d_atm, ratmsq)
1077		#endif
1078	<	endif
1079	<
1080	<	if (loop .eq. PREPAIR_LOOP) then
1078	>	endif
1079	>
1080	>	if (loop .eq. PREPAIR_LOOP) then
1081		#ifdef IS_MPI
1082	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083	<	rgrpsq, d_grp, do_pot, do_stress, &
1084	<	eFrame, A, f, t, pot_local)
1082	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1083	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1084	>	eFrame, A, f, t, pot_local)
1085		#else
1086	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087	<	rgrpsq, d_grp, do_pot, do_stress, &
1088	<	eFrame, A, f, t, pot)
1086	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1087	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1088	>	eFrame, A, f, t, pot)
1089		#endif
1090	<	else
1090	>	else
1091		#ifdef IS_MPI
1092	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093	<	do_pot, &
1094	<	eFrame, A, f, t, pot_local, vpair, fpair)
1092	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1093	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1094	>	fpair, d_grp, rgrp, rCut)
1095		#else
1096	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097	<	do_pot,  &
1098	<	eFrame, A, f, t, pot, vpair, fpair)
1096	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1097	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1098	>	d_grp, rgrp, rCut)
1099		#endif
1100	+	vij = vij + vpair
1101	+	fij(1) = fij(1) + fpair(1)
1102	+	fij(2) = fij(2) + fpair(2)
1103	+	fij(3) = fij(3) + fpair(3)
1104	+	if (do_stress) then
1105	+	call add_stress_tensor(d_atm, fpair, tau)
1106	+	endif
1107	+	endif
1108	+	enddo inner
1109	+	enddo
1110
1111	<	vij = vij + vpair
1112	<	fij(1:3) = fij(1:3) + fpair(1:3)
1113	<	endif
1114	<	enddo inner
1115	<	enddo
1116	<
1117	<	if (loop .eq. PAIR_LOOP) then
1118	<	if (in_switching_region) then
1119	<	swderiv = vij*dswdr/rgrp
1120	<	fij(1) = fij(1) + swderiv*d_grp(1)
1121	<	fij(2) = fij(2) + swderiv*d_grp(2)
1122	<	fij(3) = fij(3) + swderiv*d_grp(3)
1123	<
1124	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
1125	<	atom1=groupListRow(ia)
1126	<	mf = mfactRow(atom1)
1111	>	if (loop .eq. PAIR_LOOP) then
1112	>	if (in_switching_region) then
1113	>	swderiv = vij*dswdr/rgrp
1114	>	fg = swderiv*d_grp
1115	>
1116	>	fij(1) = fij(1) + fg(1)
1117	>	fij(2) = fij(2) + fg(2)
1118	>	fij(3) = fij(3) + fg(3)
1119	>
1120	>	if (do_stress .and. (n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1121	>	call add_stress_tensor(d_atm, fg, tau)
1122	>	endif
1123	>
1124	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1125	>	atom1=groupListRow(ia)
1126	>	mf = mfactRow(atom1)
1127	>	! fg is the force on atom ia due to cutoff group's
1128	>	! presence in switching region
1129	>	fg = swderiv*d_grp*mf
1130		#ifdef IS_MPI
1131	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1132	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1133	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1131	>	f_Row(1,atom1) = f_Row(1,atom1) + fg(1)
1132	>	f_Row(2,atom1) = f_Row(2,atom1) + fg(2)
1133	>	f_Row(3,atom1) = f_Row(3,atom1) + fg(3)
1134		#else
1135	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1136	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1137	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1135	>	f(1,atom1) = f(1,atom1) + fg(1)
1136	>	f(2,atom1) = f(2,atom1) + fg(2)
1137	>	f(3,atom1) = f(3,atom1) + fg(3)
1138		#endif
1139	<	enddo
1140	<
1141	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1142	<	atom2=groupListCol(jb)
899	<	mf = mfactCol(atom2)
1139	>	if (n_in_i .gt. 1) then
1140	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1141	>	! find the distance between the atom and the center of
1142	>	! the cutoff group:
1143		#ifdef IS_MPI
1144	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1145	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
903	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1144	>	call get_interatomic_vector(q_Row(:,atom1), &
1145	>	q_group_Row(:,i), dag, rag)
1146		#else
1147	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1148	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
907	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1147	>	call get_interatomic_vector(q(:,atom1), &
1148	>	q_group(:,i), dag, rag)
1149		#endif
1150	<	enddo
1150	>	call add_stress_tensor(dag,fg,tau)
1151	>	endif
1152	>	endif
1153	>	enddo
1154	>
1155	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1156	>	atom2=groupListCol(jb)
1157	>	mf = mfactCol(atom2)
1158	>	! fg is the force on atom jb due to cutoff group's
1159	>	! presence in switching region
1160	>	fg = -swderiv*d_grp*mf
1161	>	#ifdef IS_MPI
1162	>	f_Col(1,atom2) = f_Col(1,atom2) + fg(1)
1163	>	f_Col(2,atom2) = f_Col(2,atom2) + fg(2)
1164	>	f_Col(3,atom2) = f_Col(3,atom2) + fg(3)
1165	>	#else
1166	>	f(1,atom2) = f(1,atom2) + fg(1)
1167	>	f(2,atom2) = f(2,atom2) + fg(2)
1168	>	f(3,atom2) = f(3,atom2) + fg(3)
1169	>	#endif
1170	>	if (n_in_j .gt. 1) then
1171	>	if (do_stress.and.SIM_uses_AtomicVirial) then
1172	>	! find the distance between the atom and the center of
1173	>	! the cutoff group:
1174	>	#ifdef IS_MPI
1175	>	call get_interatomic_vector(q_Col(:,atom2), &
1176	>	q_group_Col(:,j), dag, rag)
1177	>	#else
1178	>	call get_interatomic_vector(q(:,atom2), &
1179	>	q_group(:,j), dag, rag)
1180	>	#endif
1181	>	call add_stress_tensor(dag,fg,tau)
1182	>	endif
1183	>	endif
1184	>	enddo
1185	>	endif
1186		endif
911	–
912	–	if (do_stress) call add_stress_tensor(d_grp, fij)
1187		endif
1188	<	end if
1188	>	endif
1189		enddo
1190	+
1191		enddo outer
1192
1193		if (update_nlist) then
#	Line 972 | Line 1247 | contains
1247
1248		if (do_pot) then
1249		! scatter/gather pot_row into the members of my column
1250	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1251	<
1250	>	do i = 1,LR_POT_TYPES
1251	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1252	>	end do
1253		! scatter/gather pot_local into all other procs
1254		! add resultant to get total pot
1255		do i = 1, nlocal
1256	<	pot_local = pot_local + pot_Temp(i)
1256	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1257	>	+ pot_Temp(1:LR_POT_TYPES,i)
1258		enddo
1259
1260		pot_Temp = 0.0_DP
1261	<
1262	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1261	>	do i = 1,LR_POT_TYPES
1262	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1263	>	end do
1264		do i = 1, nlocal
1265	<	pot_local = pot_local + pot_Temp(i)
1265	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1266	>	+ pot_Temp(1:LR_POT_TYPES,i)
1267		enddo
1268
1269		endif
1270		#endif
1271
1272	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1272	>	if (SIM_requires_postpair_calc) then
1273	>	do i = 1, nlocal
1274	>
1275	>	! we loop only over the local atoms, so we don't need row and column
1276	>	! lookups for the types
1277	>
1278	>	me_i = atid(i)
1279	>
1280	>	! is the atom electrostatic?  See if it would have an
1281	>	! electrostatic interaction with itself
1282	>	iHash = InteractionHash(me_i,me_i)
1283
1284	<	if (FF_uses_RF .and. SIM_uses_RF) then
996	<
1284	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1285		#ifdef IS_MPI
1286	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1287	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1000	<	do i = 1,nlocal
1001	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1002	<	end do
1003	<	#endif
1004	<
1005	<	do i = 1, nLocal
1006	<
1007	<	rfpot = 0.0_DP
1008	<	#ifdef IS_MPI
1009	<	me_i = atid_row(i)
1286	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1287	>	t, do_pot)
1288		#else
1289	<	me_i = atid(i)
1289	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1290	>	t, do_pot)
1291		#endif
1292	<	iMap = InteractionHash(me_i,me_j)
1292	>	endif
1293	>
1294	>
1295	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1296
1297	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1298	<
1299	<	mu_i = getDipoleMoment(me_i)
1300	<
1301	<	!! The reaction field needs to include a self contribution
1302	<	!! to the field:
1303	<	call accumulate_self_rf(i, mu_i, eFrame)
1304	<	!! Get the reaction field contribution to the
1305	<	!! potential and torques:
1306	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1297	>	! loop over the excludes to accumulate RF stuff we've
1298	>	! left out of the normal pair loop
1299	>
1300	>	do i1 = 1, nSkipsForAtom(i)
1301	>	j = skipsForAtom(i, i1)
1302	>
1303	>	! prevent overcounting of the skips
1304	>	if (i.lt.j) then
1305	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1306	>	rVal = sqrt(ratmsq)
1307	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1308		#ifdef IS_MPI
1309	<	pot_local = pot_local + rfpot
1309	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1310	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1311		#else
1312	<	pot = pot + rfpot
1312	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1313	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1314	>	#endif
1315	>	endif
1316	>	enddo
1317	>	endif
1318
1319	+	if (do_box_dipole) then
1320	+	#ifdef IS_MPI
1321	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1322	+	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1323	+	pChgCount_local, nChgCount_local)
1324	+	#else
1325	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1326	+	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1327		#endif
1328	<	endif
1329	<	enddo
1033	<	endif
1328	>	endif
1329	>	enddo
1330		endif
1331
1036	–
1332		#ifdef IS_MPI
1038	–
1333		if (do_pot) then
1334	<	pot = pot + pot_local
1335	<	!! we assume the c code will do the allreduce to get the total potential
1336	<	!! we could do it right here if we needed to...
1334	>	#ifdef SINGLE_PRECISION
1335	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1336	>	mpi_comm_world,mpi_err)
1337	>	#else
1338	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1339	>	mpi_sum, mpi_comm_world,mpi_err)
1340	>	#endif
1341		endif
1342	+
1343	+	if (do_box_dipole) then
1344
1345	<	if (do_stress) then
1346	<	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1347	<	mpi_comm_world,mpi_err)
1348	<	call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1349	<	mpi_comm_world,mpi_err)
1350	<	endif
1351	<
1345	>	#ifdef SINGLE_PRECISION
1346	>	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1347	>	mpi_comm_world, mpi_err)
1348	>	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1349	>	mpi_comm_world, mpi_err)
1350	>	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1351	>	mpi_comm_world, mpi_err)
1352	>	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1353	>	mpi_comm_world, mpi_err)
1354	>	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1355	>	mpi_comm_world, mpi_err)
1356	>	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1357	>	mpi_comm_world, mpi_err)
1358	>	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1359	>	mpi_comm_world, mpi_err)
1360		#else
1361	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1362	+	mpi_comm_world, mpi_err)
1363	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1364	+	mpi_comm_world, mpi_err)
1365	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1366	+	mpi_sum, mpi_comm_world, mpi_err)
1367	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1368	+	mpi_sum, mpi_comm_world, mpi_err)
1369	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1370	+	mpi_sum, mpi_comm_world, mpi_err)
1371	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1372	+	mpi_sum, mpi_comm_world, mpi_err)
1373	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1374	+	mpi_sum, mpi_comm_world, mpi_err)
1375	+	#endif
1376
1054	–	if (do_stress) then
1055	–	tau = tau_Temp
1056	–	virial = virial_Temp
1377		endif
1378	<
1378	>
1379		#endif
1380
1381	+	if (do_box_dipole) then
1382	+	! first load the accumulated dipole moment (if dipoles were present)
1383	+	boxDipole(1) = dipVec(1)
1384	+	boxDipole(2) = dipVec(2)
1385	+	boxDipole(3) = dipVec(3)
1386	+
1387	+	! now include the dipole moment due to charges
1388	+	! use the lesser of the positive and negative charge totals
1389	+	if (nChg .le. pChg) then
1390	+	chg_value = nChg
1391	+	else
1392	+	chg_value = pChg
1393	+	endif
1394	+
1395	+	! find the average positions
1396	+	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1397	+	pChgPos = pChgPos / pChgCount
1398	+	nChgPos = nChgPos / nChgCount
1399	+	endif
1400	+
1401	+	! dipole is from the negative to the positive (physics notation)
1402	+	chgVec(1) = pChgPos(1) - nChgPos(1)
1403	+	chgVec(2) = pChgPos(2) - nChgPos(2)
1404	+	chgVec(3) = pChgPos(3) - nChgPos(3)
1405	+
1406	+	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1407	+	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1408	+	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1409	+
1410	+	endif
1411	+
1412		end subroutine do_force_loop
1413
1414		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1415	<	eFrame, A, f, t, pot, vpair, fpair)
1415	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1416
1417	<	real( kind = dp ) :: pot, vpair, sw
1417	>	real( kind = dp ) :: vpair, sw
1418	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1419		real( kind = dp ), dimension(3) :: fpair
1420		real( kind = dp ), dimension(nLocal)   :: mfact
1421		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1074 | Line 1426 | contains
1426		logical, intent(inout) :: do_pot
1427		integer, intent(in) :: i, j
1428		real ( kind = dp ), intent(inout) :: rijsq
1429	<	real ( kind = dp )                :: r
1429	>	real ( kind = dp ), intent(inout) :: r_grp
1430		real ( kind = dp ), intent(inout) :: d(3)
1431	<	real ( kind = dp ) :: ebalance
1431	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1432	>	real ( kind = dp ), intent(inout) :: rCut
1433	>	real ( kind = dp ) :: r
1434	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1435		integer :: me_i, me_j
1436	+	integer :: k
1437
1438	<	integer :: iMap
1438	>	integer :: iHash
1439
1440		r = sqrt(rijsq)
1441	<	vpair = 0.0d0
1442	<	fpair(1:3) = 0.0d0
1441	>
1442	>	vpair = 0.0_dp
1443	>	fpair(1:3) = 0.0_dp
1444
1445		#ifdef IS_MPI
1446		me_i = atid_row(i)
#	Line 1093 | Line 1450 | contains
1450		me_j = atid(j)
1451		#endif
1452
1453	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1454	<
1455	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1456	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1453	>	iHash = InteractionHash(me_i, me_j)
1454	>
1455	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1456	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1457	>	pot(VDW_POT), f, do_pot)
1458		endif
1459	<
1460	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1461	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1462	<	pot, eFrame, f, t, do_pot)
1105	<
1106	<	if (FF_uses_RF .and. SIM_uses_RF) then
1107	<
1108	<	! CHECK ME (RF needs to know about all electrostatic types)
1109	<	call accumulate_rf(i, j, r, eFrame, sw)
1110	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1111	<	endif
1112	<
1459	>
1460	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1461	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1462	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1463		endif
1464	<
1465	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1464	>
1465	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1466		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1467	<	pot, A, f, t, do_pot)
1467	>	pot(HB_POT), A, f, t, do_pot)
1468		endif
1469	<
1470	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1469	>
1470	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1471		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1472	<	pot, A, f, t, do_pot)
1472	>	pot(HB_POT), A, f, t, do_pot)
1473		endif
1474	<
1475	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1474	>
1475	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1476		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1477	<	pot, A, f, t, do_pot)
1477	>	pot(VDW_POT), A, f, t, do_pot)
1478		endif
1479
1480	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1481	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1482	<	!           pot, A, f, t, do_pot)
1480	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1481	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1482	>	pot(VDW_POT), A, f, t, do_pot)
1483		endif
1484	<
1485	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1486	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1487	<	do_pot)
1484	>
1485	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1486	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1487	>	pot(METALLIC_POT), f, do_pot)
1488		endif
1489	<
1490	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1489	>
1490	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1491		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1492	<	pot, A, f, t, do_pot)
1492	>	pot(VDW_POT), A, f, t, do_pot)
1493		endif
1494	<
1495	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1494	>
1495	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1496		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1497	<	pot, A, f, t, do_pot)
1497	>	pot(VDW_POT), A, f, t, do_pot)
1498		endif
1499	<
1499	>
1500	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1501	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1502	>	pot(METALLIC_POT), f, do_pot)
1503	>	endif
1504	>
1505		end subroutine do_pair
1506
1507	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1507	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1508		do_pot, do_stress, eFrame, A, f, t, pot)
1509
1510	<	real( kind = dp ) :: pot, sw
1510	>	real( kind = dp ) :: sw
1511	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1512		real( kind = dp ), dimension(9,nLocal) :: eFrame
1513		real (kind=dp), dimension(9,nLocal) :: A
1514		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1160 | Line 1516 | contains
1516
1517		logical, intent(inout) :: do_pot, do_stress
1518		integer, intent(in) :: i, j
1519	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1519	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1520		real ( kind = dp )                :: r, rc
1521		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1522
1523	<	integer :: me_i, me_j, iMap
1523	>	integer :: me_i, me_j, iHash
1524
1525	+	r = sqrt(rijsq)
1526	+
1527		#ifdef IS_MPI
1528		me_i = atid_row(i)
1529		me_j = atid_col(j)
#	Line 1174 | Line 1532 | contains
1532		me_j = atid(j)
1533		#endif
1534
1535	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1535	>	iHash = InteractionHash(me_i, me_j)
1536
1537	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1538	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1537	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1538	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1539		endif
1540	+
1541	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1542	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1543	+	endif
1544
1545		end subroutine do_prepair
1546
1547
1548		subroutine do_preforce(nlocal,pot)
1549		integer :: nlocal
1550	<	real( kind = dp ) :: pot
1550	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1551
1552		if (FF_uses_EAM .and. SIM_uses_EAM) then
1553	<	call calc_EAM_preforce_Frho(nlocal,pot)
1553	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1554		endif
1555	<
1556	<
1555	>	if (FF_uses_SC .and. SIM_uses_SC) then
1556	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1557	>	endif
1558		end subroutine do_preforce
1559
1560
#	Line 1203 | Line 1566 | contains
1566		real( kind = dp ) :: d(3), scaled(3)
1567		integer i
1568
1569	<	d(1:3) = q_j(1:3) - q_i(1:3)
1569	>	d(1) = q_j(1) - q_i(1)
1570	>	d(2) = q_j(2) - q_i(2)
1571	>	d(3) = q_j(3) - q_i(3)
1572
1573		! Wrap back into periodic box if necessary
1574		if ( SIM_uses_PBC ) then
1575
1576		if( .not.boxIsOrthorhombic ) then
1577		! calc the scaled coordinates.
1578	+	! scaled = matmul(HmatInv, d)
1579
1580	<	scaled = matmul(HmatInv, d)
1581	<
1580	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1581	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1582	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1583	>
1584		! wrap the scaled coordinates
1585
1586	<	scaled = scaled  - anint(scaled)
1586	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1587	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1588	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1589
1220	–
1590		! calc the wrapped real coordinates from the wrapped scaled
1591		! coordinates
1592	<
1593	<	d = matmul(Hmat,scaled)
1592	>	! d = matmul(Hmat,scaled)
1593	>	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1594	>	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1595	>	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1596
1597		else
1598		! calc the scaled coordinates.
1599
1600	<	do i = 1, 3
1601	<	scaled(i) = d(i) * HmatInv(i,i)
1600	>	scaled(1) = d(1) * HmatInv(1,1)
1601	>	scaled(2) = d(2) * HmatInv(2,2)
1602	>	scaled(3) = d(3) * HmatInv(3,3)
1603	>
1604	>	! wrap the scaled coordinates
1605	>
1606	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1607	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1608	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1609
1610	<	! wrap the scaled coordinates
1610	>	! calc the wrapped real coordinates from the wrapped scaled
1611	>	! coordinates
1612
1613	<	scaled(i) = scaled(i) - anint(scaled(i))
1613	>	d(1) = scaled(1)*Hmat(1,1)
1614	>	d(2) = scaled(2)*Hmat(2,2)
1615	>	d(3) = scaled(3)*Hmat(3,3)
1616
1236	–	! calc the wrapped real coordinates from the wrapped scaled
1237	–	! coordinates
1238	–
1239	–	d(i) = scaled(i)*Hmat(i,i)
1240	–	enddo
1617		endif
1618
1619		endif
1620
1621	<	r_sq = dot_product(d,d)
1621	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1622
1623		end subroutine get_interatomic_vector
1624
#	Line 1274 | Line 1650 | contains
1650		pot_Col = 0.0_dp
1651		pot_Temp = 0.0_dp
1652
1277	–	rf_Row = 0.0_dp
1278	–	rf_Col = 0.0_dp
1279	–	rf_Temp = 0.0_dp
1280	–
1653		#endif
1654
1655		if (FF_uses_EAM .and. SIM_uses_EAM) then
1656		call clean_EAM()
1657		endif
1658
1287	–	rf = 0.0_dp
1288	–	tau_Temp = 0.0_dp
1289	–	virial_Temp = 0.0_dp
1659		end subroutine zero_work_arrays
1660
1661		function skipThisPair(atom1, atom2) result(skip_it)
#	Line 1373 | Line 1742 | contains
1742
1743		function FF_UsesDirectionalAtoms() result(doesit)
1744		logical :: doesit
1745	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1377	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1378	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1745	>	doesit = FF_uses_DirectionalAtoms
1746		end function FF_UsesDirectionalAtoms
1747
1748		function FF_RequiresPrepairCalc() result(doesit)
1749		logical :: doesit
1750	<	doesit = FF_uses_EAM
1750	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1751	>	.or. FF_uses_MEAM
1752		end function FF_RequiresPrepairCalc
1753
1386	–	function FF_RequiresPostpairCalc() result(doesit)
1387	–	logical :: doesit
1388	–	doesit = FF_uses_RF
1389	–	end function FF_RequiresPostpairCalc
1390	–
1754		#ifdef PROFILE
1755		function getforcetime() result(totalforcetime)
1756		real(kind=dp) :: totalforcetime
#	Line 1397 | Line 1760 | contains
1760
1761		!! This cleans componets of force arrays belonging only to fortran
1762
1763	<	subroutine add_stress_tensor(dpair, fpair)
1763	>	subroutine add_stress_tensor(dpair, fpair, tau)
1764
1765		real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1766	+	real( kind = dp ), dimension(9), intent(inout) :: tau
1767
1768		! because the d vector is the rj - ri vector, and
1769		! because fx, fy, fz are the force on atom i, we need a
1770		! negative sign here:
1771
1772	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1773	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1774	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1775	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1776	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1777	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1778	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1779	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1780	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1772	>	tau(1) = tau(1) - dpair(1) * fpair(1)
1773	>	tau(2) = tau(2) - dpair(1) * fpair(2)
1774	>	tau(3) = tau(3) - dpair(1) * fpair(3)
1775	>	tau(4) = tau(4) - dpair(2) * fpair(1)
1776	>	tau(5) = tau(5) - dpair(2) * fpair(2)
1777	>	tau(6) = tau(6) - dpair(2) * fpair(3)
1778	>	tau(7) = tau(7) - dpair(3) * fpair(1)
1779	>	tau(8) = tau(8) - dpair(3) * fpair(2)
1780	>	tau(9) = tau(9) - dpair(3) * fpair(3)
1781
1418	–	virial_Temp = virial_Temp + &
1419	–	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1420	–
1782		end subroutine add_stress_tensor
1783
1784		end module doForces

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