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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2722 by gezelter, Thu Apr 20 18:24:24 2006 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
48	>	!! @version $Id: doForces.F90,v 1.79 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.79 $
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	+	use interpolation
68		#ifdef IS_MPI
69		use mpiSimulation
70		#endif
#	Line 72 | Line 73 | module doForces
73		PRIVATE
74
75		#define __FORTRAN90
76	<	#include "UseTheForce/fSwitchingFunction.h"
76	>	#include "UseTheForce/fCutoffPolicy.h"
77		#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82	+	INTEGER, PARAMETER:: np = 500
83
81	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
86		logical, save :: haveSaneForceField = .false.
87	<	logical, save :: haveInteractionMap = .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	>	logical, save :: haveSplineSqrt = .false.
95
96		logical, save :: FF_uses_DirectionalAtoms
88	–	logical, save :: FF_uses_LennardJones
89	–	logical, save :: FF_uses_Electrostatics
90	–	logical, save :: FF_uses_Charges
97		logical, save :: FF_uses_Dipoles
92	–	logical, save :: FF_uses_Quadrupoles
93	–	logical, save :: FF_uses_Sticky
94	–	logical, save :: FF_uses_StickyPower
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	<	logical, save :: FF_uses_Shapes
101	<	logical, save :: FF_uses_FLARB
102	<	logical, save :: FF_uses_RF
100	>	logical, save :: FF_uses_SC
101	>	logical, save :: FF_uses_MEAM
102	>
103
104		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
105		logical, save :: SIM_uses_EAM
106	<	logical, save :: SIM_uses_Shapes
107	<	logical, save :: SIM_uses_FLARB
113	<	logical, save :: SIM_uses_RF
106	>	logical, save :: SIM_uses_SC
107	>	logical, save :: SIM_uses_MEAM
108		logical, save :: SIM_requires_postpair_calc
109		logical, save :: SIM_requires_prepair_calc
110		logical, save :: SIM_uses_PBC
117	–	logical, save :: SIM_uses_molecular_cutoffs
111
112	<	!!!GO AWAY---------
113	<	!!!!!real(kind=dp), save :: rlist, rlistsq
112	>	integer, save :: electrostaticSummationMethod
113	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114
115	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116	+	real(kind=dp), save :: skinThickness
117	+	logical, save :: defaultDoShift
118	+
119		public :: init_FF
120	+	public :: setCutoffs
121	+	public :: cWasLame
122	+	public :: setElectrostaticMethod
123	+	public :: setCutoffPolicy
124	+	public :: setSkinThickness
125		public :: do_force_loop
124	–	!  public :: setRlistDF
125	–	!public :: addInteraction
126	–	!public :: setInteractionHash
127	–	!public :: getInteractionHash
128	–	public :: createInteractionMap
129	–	public :: createRcuts
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 134 | Line 130 | module doForces
130		real :: forceTimeInitial, forceTimeFinal
131		integer :: nLoops
132		#endif
137	–
138	–	type, public :: Interaction
139	–	integer :: InteractionHash
140	–	real(kind=dp) :: rCut = 0.0_dp
141	–	real(kind=dp) :: rCutSq = 0.0_dp
142	–	real(kind=dp) :: rListSq = 0.0_dp
143	–	end type Interaction
133
134	<	type(Interaction), dimension(:,:),allocatable :: InteractionMap
135	<
134	>	!! Variables for cutoff mapping and interaction mapping
135	>	! Bit hash to determine pair-pair interactions.
136	>	integer, dimension(:,:), allocatable :: InteractionHash
137	>	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
138	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
139	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
140
141	+	integer, dimension(:), allocatable, target :: groupToGtypeRow
142	+	integer, dimension(:), pointer :: groupToGtypeCol => null()
143	+
144	+	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
145	+	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
146	+	type ::gtypeCutoffs
147	+	real(kind=dp) :: rcut
148	+	real(kind=dp) :: rcutsq
149	+	real(kind=dp) :: rlistsq
150	+	end type gtypeCutoffs
151	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152	+
153	+	! variables for the spline of the sqrt
154	+	type(cubicSpline), save :: splineSqrt
155	+	logical, save :: useSpline = .true.
156
157	+
158		contains
159
160	<
152	<	subroutine createInteractionMap(status)
160	>	subroutine createInteractionHash()
161		integer :: nAtypes
154	–	integer, intent(out) :: status
162		integer :: i
163		integer :: j
164	<	integer :: ihash
158	<	real(kind=dp) :: myRcut
164	>	integer :: iHash
165		!! Test Types
166		logical :: i_is_LJ
167		logical :: i_is_Elect
#	Line 164 | Line 170 | contains
170		logical :: i_is_GB
171		logical :: i_is_EAM
172		logical :: i_is_Shape
173	+	logical :: i_is_SC
174	+	logical :: i_is_MEAM
175		logical :: j_is_LJ
176		logical :: j_is_Elect
177		logical :: j_is_Sticky
#	Line 171 | Line 179 | contains
179		logical :: j_is_GB
180		logical :: j_is_EAM
181		logical :: j_is_Shape
182	<
183	<	status = 0
182	>	logical :: j_is_SC
183	>	logical :: j_is_MEAM
184	>	real(kind=dp) :: myRcut
185
186		if (.not. associated(atypes)) then
187	<	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
179	<	status = -1
187	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
188		return
189		endif
190
191		nAtypes = getSize(atypes)
192
193		if (nAtypes == 0) then
194	<	status = -1
194	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
195		return
196		end if
197
198	<	if (.not. allocated(InteractionMap)) then
199	<	allocate(InteractionMap(nAtypes,nAtypes))
198	>	if (.not. allocated(InteractionHash)) then
199	>	allocate(InteractionHash(nAtypes,nAtypes))
200	>	else
201	>	deallocate(InteractionHash)
202	>	allocate(InteractionHash(nAtypes,nAtypes))
203		endif
204	+
205	+	if (.not. allocated(atypeMaxCutoff)) then
206	+	allocate(atypeMaxCutoff(nAtypes))
207	+	else
208	+	deallocate(atypeMaxCutoff)
209	+	allocate(atypeMaxCutoff(nAtypes))
210	+	endif
211
212		do i = 1, nAtypes
213		call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
#	Line 199 | Line 217 | contains
217		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
218		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
219		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
220	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
221	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
222
223		do j = i, nAtypes
224
#	Line 212 | Line 232 | contains
232		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
233		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
234		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
235	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
236	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
237
238		if (i_is_LJ .and. j_is_LJ) then
239		iHash = ior(iHash, LJ_PAIR)
#	Line 233 | Line 255 | contains
255		iHash = ior(iHash, EAM_PAIR)
256		endif
257
258	+	if (i_is_SC .and. j_is_SC) then
259	+	iHash = ior(iHash, SC_PAIR)
260	+	endif
261	+
262		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
263		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
264		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 242 | Line 268 | contains
268		if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
269
270
271	<	InteractionMap(i,j)%InteractionHash = iHash
272	<	InteractionMap(j,i)%InteractionHash = iHash
271	>	InteractionHash(i,j) = iHash
272	>	InteractionHash(j,i) = iHash
273
274		end do
275
276		end do
277
278	<	haveInteractionMap = .true.
279	<	end subroutine createInteractionMap
278	>	haveInteractionHash = .true.
279	>	end subroutine createInteractionHash
280
281	<	! Query each potential and return the cutoff for that potential. We
256	<	! build the neighbor list based on the largest cutoff value for that
257	<	! atype. Each potential can decide whether to calculate the force for
258	<	! that atype based upon it's own cutoff.
259	<
260	<	subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
281	>	subroutine createGtypeCutoffMap()
282
283	<	real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
284	<	integer :: iMap
285	<	integer :: map_i,map_j
286	<	real(kind=dp) :: thisRCut = 0.0_dp
287	<	real(kind=dp) :: actualCutoff = 0.0_dp
288	<	integer, intent(out) :: stat
289	<	integer :: nAtypes
290	<	integer :: myStatus
283	>	logical :: i_is_LJ
284	>	logical :: i_is_Elect
285	>	logical :: i_is_Sticky
286	>	logical :: i_is_StickyP
287	>	logical :: i_is_GB
288	>	logical :: i_is_EAM
289	>	logical :: i_is_Shape
290	>	logical :: i_is_SC
291	>	logical :: GtypeFound
292
293	<	stat = 0
294	<	if (.not. haveInteractionMap) then
293	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
294	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
295	>	integer :: nGroupsInRow
296	>	integer :: nGroupsInCol
297	>	integer :: nGroupTypesRow,nGroupTypesCol
298	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
299	>	real(kind=dp) :: biggestAtypeCutoff
300
301	<	call createInteractionMap(myStatus)
302	<
276	<	if (myStatus .ne. 0) then
277	<	write(default_error, *) 'createInteractionMap failed in doForces!'
278	<	stat = -1
279	<	return
280	<	endif
301	>	if (.not. haveInteractionHash) then
302	>	call createInteractionHash()
303		endif
304	<
304	>	#ifdef IS_MPI
305	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
306	>	nGroupsInCol = getNgroupsInCol(plan_group_col)
307	>	#endif
308		nAtypes = getSize(atypes)
309	<	!! If we pass a default rcut, set all atypes to that cutoff distance
310	<	if(present(defaultRList)) then
311	<	InteractionMap(:,:)%rCut = defaultRCut
312	<	InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
313	<	InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
314	<	haveRlist = .true.
315	<	return
316	<	end if
317	<
318	<	do map_i = 1,nAtypes
319	<	do map_j = map_i,nAtypes
320	<	iMap = InteractionMap(map_i, map_j)%InteractionHash
321	<
322	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
323	<	! thisRCut = getLJCutOff(map_i,map_j)
324	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
309	>	! Set all of the initial cutoffs to zero.
310	>	atypeMaxCutoff = 0.0_dp
311	>	do i = 1, nAtypes
312	>	if (SimHasAtype(i)) then
313	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
314	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
315	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
316	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
317	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
318	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
319	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
320	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
321	>
322	>	if (haveDefaultCutoffs) then
323	>	atypeMaxCutoff(i) = defaultRcut
324	>	else
325	>	if (i_is_LJ) then
326	>	thisRcut = getSigma(i) * 2.5_dp
327	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
328	>	endif
329	>	if (i_is_Elect) then
330	>	thisRcut = defaultRcut
331	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
332	>	endif
333	>	if (i_is_Sticky) then
334	>	thisRcut = getStickyCut(i)
335	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
336	>	endif
337	>	if (i_is_StickyP) then
338	>	thisRcut = getStickyPowerCut(i)
339	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
340	>	endif
341	>	if (i_is_GB) then
342	>	thisRcut = getGayBerneCut(i)
343	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
344	>	endif
345	>	if (i_is_EAM) then
346	>	thisRcut = getEAMCut(i)
347	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
348	>	endif
349	>	if (i_is_Shape) then
350	>	thisRcut = getShapeCut(i)
351	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
352	>	endif
353	>	if (i_is_SC) then
354	>	thisRcut = getSCCut(i)
355	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
356	>	endif
357		endif
358	<
359	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
360	<	! thisRCut = getElectrostaticCutOff(map_i,map_j)
304	<	if (thisRcut > actualCutoff) actualCutoff = thisRcut
358	>
359	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
360	>	biggestAtypeCutoff = atypeMaxCutoff(i)
361		endif
306	–
307	–	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
308	–	! thisRCut = getStickyCutOff(map_i,map_j)
309	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
310	–	endif
311	–
312	–	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313	–	! thisRCut = getStickyPowerCutOff(map_i,map_j)
314	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
315	–	endif
316	–
317	–	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318	–	! thisRCut = getGayberneCutOff(map_i,map_j)
319	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
320	–	endif
321	–
322	–	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323	–	!              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
325	–	endif
326	–
327	–	if ( iand(iMap, EAM_PAIR).ne.0 ) then
328	–	!              thisRCut = getEAMCutOff(map_i,map_j)
329	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
330	–	endif
331	–
332	–	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
333	–	!              thisRCut = getShapeCutOff(map_i,map_j)
334	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
335	–	endif
336	–
337	–	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
338	–	!              thisRCut = getShapeLJCutOff(map_i,map_j)
339	–	if (thisRcut > actualCutoff) actualCutoff = thisRcut
340	–	endif
341	–	InteractionMap(map_i, map_j)%rCut = actualCutoff
342	–	InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343	–	InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
362
363	<	InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
364	<	InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
365	<	InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
366	<	end do
367	<	end do
368	<	! now the groups
363	>	endif
364	>	enddo
365	>
366	>	istart = 1
367	>	jstart = 1
368	>	#ifdef IS_MPI
369	>	iend = nGroupsInRow
370	>	jend = nGroupsInCol
371	>	#else
372	>	iend = nGroups
373	>	jend = nGroups
374	>	#endif
375	>
376	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
377	>	if(.not.allocated(groupToGtypeRow)) then
378	>	!  allocate(groupToGtype(iend))
379	>	allocate(groupToGtypeRow(iend))
380	>	else
381	>	deallocate(groupToGtypeRow)
382	>	allocate(groupToGtypeRow(iend))
383	>	endif
384	>	if(.not.allocated(groupMaxCutoffRow)) then
385	>	allocate(groupMaxCutoffRow(iend))
386	>	else
387	>	deallocate(groupMaxCutoffRow)
388	>	allocate(groupMaxCutoffRow(iend))
389	>	end if
390
391	+	if(.not.allocated(gtypeMaxCutoffRow)) then
392	+	allocate(gtypeMaxCutoffRow(iend))
393	+	else
394	+	deallocate(gtypeMaxCutoffRow)
395	+	allocate(gtypeMaxCutoffRow(iend))
396	+	endif
397
398
399	<	haveRlist = .true.
400	<	end subroutine createRcuts
401	<
402	<
403	<	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
404	<	!!$  subroutine setRlistDF( this_rlist )
405	<	!!$
406	<	!!$   real(kind=dp) :: this_rlist
362	<	!!$
363	<	!!$    rlist = this_rlist
364	<	!!$    rlistsq = rlist * rlist
365	<	!!$
366	<	!!$    haveRlist = .true.
367	<	!!$
368	<	!!$  end subroutine setRlistDF
399	>	#ifdef IS_MPI
400	>	! We only allocate new storage if we are in MPI because Ncol /= Nrow
401	>	if(.not.associated(groupToGtypeCol)) then
402	>	allocate(groupToGtypeCol(jend))
403	>	else
404	>	deallocate(groupToGtypeCol)
405	>	allocate(groupToGtypeCol(jend))
406	>	end if
407
408	+	if(.not.associated(groupMaxCutoffCol)) then
409	+	allocate(groupMaxCutoffCol(jend))
410	+	else
411	+	deallocate(groupMaxCutoffCol)
412	+	allocate(groupMaxCutoffCol(jend))
413	+	end if
414	+	if(.not.associated(gtypeMaxCutoffCol)) then
415	+	allocate(gtypeMaxCutoffCol(jend))
416	+	else
417	+	deallocate(gtypeMaxCutoffCol)
418	+	allocate(gtypeMaxCutoffCol(jend))
419	+	end if
420
421	<	subroutine setSimVariables()
422	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
373	<	SIM_uses_LennardJones = SimUsesLennardJones()
374	<	SIM_uses_Electrostatics = SimUsesElectrostatics()
375	<	SIM_uses_Charges = SimUsesCharges()
376	<	SIM_uses_Dipoles = SimUsesDipoles()
377	<	SIM_uses_Sticky = SimUsesSticky()
378	<	SIM_uses_StickyPower = SimUsesStickyPower()
379	<	SIM_uses_GayBerne = SimUsesGayBerne()
380	<	SIM_uses_EAM = SimUsesEAM()
381	<	SIM_uses_Shapes = SimUsesShapes()
382	<	SIM_uses_FLARB = SimUsesFLARB()
383	<	SIM_uses_RF = SimUsesRF()
384	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
385	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
386	<	SIM_uses_PBC = SimUsesPBC()
421	>	groupMaxCutoffCol = 0.0_dp
422	>	gtypeMaxCutoffCol = 0.0_dp
423
424	<	haveSIMvariables = .true.
424	>	#endif
425	>	groupMaxCutoffRow = 0.0_dp
426	>	gtypeMaxCutoffRow = 0.0_dp
427
390	–	return
391	–	end subroutine setSimVariables
428
429	+	!! first we do a single loop over the cutoff groups to find the
430	+	!! largest cutoff for any atypes present in this group.  We also
431	+	!! create gtypes at this point.
432	+
433	+	tol = 1.0d-6
434	+	nGroupTypesRow = 0
435	+	nGroupTypesCol = 0
436	+	do i = istart, iend
437	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
438	+	groupMaxCutoffRow(i) = 0.0_dp
439	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
440	+	atom1 = groupListRow(ia)
441	+	#ifdef IS_MPI
442	+	me_i = atid_row(atom1)
443	+	#else
444	+	me_i = atid(atom1)
445	+	#endif
446	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
447	+	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
448	+	endif
449	+	enddo
450	+	if (nGroupTypesRow.eq.0) then
451	+	nGroupTypesRow = nGroupTypesRow + 1
452	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
453	+	groupToGtypeRow(i) = nGroupTypesRow
454	+	else
455	+	GtypeFound = .false.
456	+	do g = 1, nGroupTypesRow
457	+	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
458	+	groupToGtypeRow(i) = g
459	+	GtypeFound = .true.
460	+	endif
461	+	enddo
462	+	if (.not.GtypeFound) then
463	+	nGroupTypesRow = nGroupTypesRow + 1
464	+	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
465	+	groupToGtypeRow(i) = nGroupTypesRow
466	+	endif
467	+	endif
468	+	enddo
469	+
470	+	#ifdef IS_MPI
471	+	do j = jstart, jend
472	+	n_in_j = groupStartCol(j+1) - groupStartCol(j)
473	+	groupMaxCutoffCol(j) = 0.0_dp
474	+	do ja = groupStartCol(j), groupStartCol(j+1)-1
475	+	atom1 = groupListCol(ja)
476	+
477	+	me_j = atid_col(atom1)
478	+
479	+	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
480	+	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
481	+	endif
482	+	enddo
483	+
484	+	if (nGroupTypesCol.eq.0) then
485	+	nGroupTypesCol = nGroupTypesCol + 1
486	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
487	+	groupToGtypeCol(j) = nGroupTypesCol
488	+	else
489	+	GtypeFound = .false.
490	+	do g = 1, nGroupTypesCol
491	+	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
492	+	groupToGtypeCol(j) = g
493	+	GtypeFound = .true.
494	+	endif
495	+	enddo
496	+	if (.not.GtypeFound) then
497	+	nGroupTypesCol = nGroupTypesCol + 1
498	+	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
499	+	groupToGtypeCol(j) = nGroupTypesCol
500	+	endif
501	+	endif
502	+	enddo
503	+
504	+	#else
505	+	! Set pointers to information we just found
506	+	nGroupTypesCol = nGroupTypesRow
507	+	groupToGtypeCol => groupToGtypeRow
508	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
509	+	groupMaxCutoffCol => groupMaxCutoffRow
510	+	#endif
511	+
512	+	!! allocate the gtypeCutoffMap here.
513	+	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
514	+	!! then we do a double loop over all the group TYPES to find the cutoff
515	+	!! map between groups of two types
516	+	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
517	+
518	+	do i = 1, nGroupTypesRow
519	+	do j = 1, nGroupTypesCol
520	+
521	+	select case(cutoffPolicy)
522	+	case(TRADITIONAL_CUTOFF_POLICY)
523	+	thisRcut = tradRcut
524	+	case(MIX_CUTOFF_POLICY)
525	+	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
526	+	case(MAX_CUTOFF_POLICY)
527	+	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
528	+	case default
529	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
530	+	return
531	+	end select
532	+	gtypeCutoffMap(i,j)%rcut = thisRcut
533	+
534	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
535	+
536	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
537	+
538	+	if (.not.haveSkinThickness) then
539	+	skinThickness = 1.0_dp
540	+	endif
541	+
542	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
543	+
544	+	! sanity check
545	+
546	+	if (haveDefaultCutoffs) then
547	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
548	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
549	+	endif
550	+	endif
551	+	enddo
552	+	enddo
553	+
554	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
555	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
556	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
557	+	#ifdef IS_MPI
558	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
559	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
560	+	#endif
561	+	groupMaxCutoffCol => null()
562	+	gtypeMaxCutoffCol => null()
563	+
564	+	haveGtypeCutoffMap = .true.
565	+	end subroutine createGtypeCutoffMap
566	+
567	+	subroutine setCutoffs(defRcut, defRsw)
568	+
569	+	real(kind=dp),intent(in) :: defRcut, defRsw
570	+	character(len = statusMsgSize) :: errMsg
571	+	integer :: localError
572	+
573	+	defaultRcut = defRcut
574	+	defaultRsw = defRsw
575	+
576	+	defaultDoShift = .false.
577	+	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
578	+
579	+	write(errMsg, *) &
580	+	'cutoffRadius and switchingRadius are set to the same', newline &
581	+	// tab, 'value.  OOPSE will use shifted ', newline &
582	+	// tab, 'potentials instead of switching functions.'
583	+
584	+	call handleInfo("setCutoffs", errMsg)
585	+
586	+	defaultDoShift = .true.
587	+
588	+	endif
589	+
590	+	localError = 0
591	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
592	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
593	+	call setCutoffEAM( defaultRcut )
594	+	call setCutoffSC( defaultRcut )
595	+	call set_switch(defaultRsw, defaultRcut)
596	+	call setHmatDangerousRcutValue(defaultRcut)
597	+	call setupSplineSqrt(defaultRcut)
598	+
599	+	haveDefaultCutoffs = .true.
600	+	haveGtypeCutoffMap = .false.
601	+
602	+	end subroutine setCutoffs
603	+
604	+	subroutine cWasLame()
605	+
606	+	VisitCutoffsAfterComputing = .true.
607	+	return
608	+
609	+	end subroutine cWasLame
610	+
611	+	subroutine setCutoffPolicy(cutPolicy)
612	+
613	+	integer, intent(in) :: cutPolicy
614	+
615	+	cutoffPolicy = cutPolicy
616	+	haveCutoffPolicy = .true.
617	+	haveGtypeCutoffMap = .false.
618	+
619	+	end subroutine setCutoffPolicy
620	+
621	+	subroutine setElectrostaticMethod( thisESM )
622	+
623	+	integer, intent(in) :: thisESM
624	+
625	+	electrostaticSummationMethod = thisESM
626	+	haveElectrostaticSummationMethod = .true.
627	+
628	+	end subroutine setElectrostaticMethod
629	+
630	+	subroutine setSkinThickness( thisSkin )
631	+
632	+	real(kind=dp), intent(in) :: thisSkin
633	+
634	+	skinThickness = thisSkin
635	+	haveSkinThickness = .true.
636	+	haveGtypeCutoffMap = .false.
637	+
638	+	end subroutine setSkinThickness
639	+
640	+	subroutine setSimVariables()
641	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
642	+	SIM_uses_EAM = SimUsesEAM()
643	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
644	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
645	+	SIM_uses_PBC = SimUsesPBC()
646	+	SIM_uses_SC = SimUsesSC()
647	+
648	+	haveSIMvariables = .true.
649	+
650	+	return
651	+	end subroutine setSimVariables
652	+
653		subroutine doReadyCheck(error)
654		integer, intent(out) :: error
395	–
655		integer :: myStatus
656
657		error = 0
658
659	<	if (.not. haveInteractionMap) then
660	<
402	<	myStatus = 0
403	<	call createInteractionMap(myStatus)
404	<
405	<	if (myStatus .ne. 0) then
406	<	write(default_error, *) 'createInteractionMap failed in doForces!'
407	<	error = -1
408	<	return
409	<	endif
659	>	if (.not. haveInteractionHash) then
660	>	call createInteractionHash()
661		endif
662
663	<	if (.not. haveSIMvariables) then
664	<	call setSimVariables()
663	>	if (.not. haveGtypeCutoffMap) then
664	>	call createGtypeCutoffMap()
665		endif
666
667	<	if (.not. haveRlist) then
668	<	write(default_error, *) 'rList has not been set in doForces!'
669	<	error = -1
670	<	return
667	>	if (VisitCutoffsAfterComputing) then
668	>	call set_switch(largestRcut, largestRcut)
669	>	call setHmatDangerousRcutValue(largestRcut)
670	>	call setLJsplineRmax(largestRcut)
671	>	call setCutoffEAM(largestRcut)
672	>	call setCutoffSC(largestRcut)
673	>	VisitCutoffsAfterComputing = .false.
674		endif
675
676	+	if (.not. haveSplineSqrt) then
677	+	call setupSplineSqrt(largestRcut)
678	+	endif
679	+
680	+	if (.not. haveSIMvariables) then
681	+	call setSimVariables()
682	+	endif
683	+
684		if (.not. haveNeighborList) then
685		write(default_error, *) 'neighbor list has not been initialized in doForces!'
686		error = -1
687		return
688		end if
689	<
689	>
690		if (.not. haveSaneForceField) then
691		write(default_error, *) 'Force Field is not sane in doForces!'
692		error = -1
693		return
694		end if
695	<
695	>
696		#ifdef IS_MPI
697		if (.not. isMPISimSet()) then
698		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 442 | Line 704 | contains
704		end subroutine doReadyCheck
705
706
707	<	subroutine init_FF(use_RF_c, thisStat)
707	>	subroutine init_FF(thisStat)
708
447	–	logical, intent(in) :: use_RF_c
448	–
709		integer, intent(out) :: thisStat
710		integer :: my_status, nMatches
711		integer, pointer :: MatchList(:) => null()
452	–	real(kind=dp) :: rcut, rrf, rt, dielect
712
713		!! assume things are copacetic, unless they aren't
714		thisStat = 0
715
457	–	!! Fortran's version of a cast:
458	–	FF_uses_RF = use_RF_c
459	–
716		!! init_FF is called *after* all of the atom types have been
717		!! defined in atype_module using the new_atype subroutine.
718		!!
#	Line 464 | Line 720 | contains
720		!! interactions are used by the force field.
721
722		FF_uses_DirectionalAtoms = .false.
467	–	FF_uses_LennardJones = .false.
468	–	FF_uses_Electrostatics = .false.
469	–	FF_uses_Charges = .false.
723		FF_uses_Dipoles = .false.
471	–	FF_uses_Sticky = .false.
472	–	FF_uses_StickyPower = .false.
724		FF_uses_GayBerne = .false.
725		FF_uses_EAM = .false.
726	<	FF_uses_Shapes = .false.
476	<	FF_uses_FLARB = .false.
726	>	FF_uses_SC = .false.
727
728		call getMatchingElementList(atypes, "is_Directional", .true., &
729		nMatches, MatchList)
730		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
731
482	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
483	–	nMatches, MatchList)
484	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485	–
486	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487	–	nMatches, MatchList)
488	–	if (nMatches .gt. 0) then
489	–	FF_uses_Electrostatics = .true.
490	–	endif
491	–
492	–	call getMatchingElementList(atypes, "is_Charge", .true., &
493	–	nMatches, MatchList)
494	–	if (nMatches .gt. 0) then
495	–	FF_uses_Charges = .true.
496	–	FF_uses_Electrostatics = .true.
497	–	endif
498	–
732		call getMatchingElementList(atypes, "is_Dipole", .true., &
733		nMatches, MatchList)
734	<	if (nMatches .gt. 0) then
502	<	FF_uses_Dipoles = .true.
503	<	FF_uses_Electrostatics = .true.
504	<	FF_uses_DirectionalAtoms = .true.
505	<	endif
506	<
507	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508	<	nMatches, MatchList)
509	<	if (nMatches .gt. 0) then
510	<	FF_uses_Quadrupoles = .true.
511	<	FF_uses_Electrostatics = .true.
512	<	FF_uses_DirectionalAtoms = .true.
513	<	endif
514	<
515	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516	<	MatchList)
517	<	if (nMatches .gt. 0) then
518	<	FF_uses_Sticky = .true.
519	<	FF_uses_DirectionalAtoms = .true.
520	<	endif
521	<
522	<	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523	<	MatchList)
524	<	if (nMatches .gt. 0) then
525	<	FF_uses_StickyPower = .true.
526	<	FF_uses_DirectionalAtoms = .true.
527	<	endif
734	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
735
736		call getMatchingElementList(atypes, "is_GayBerne", .true., &
737		nMatches, MatchList)
738	<	if (nMatches .gt. 0) then
532	<	FF_uses_GayBerne = .true.
533	<	FF_uses_DirectionalAtoms = .true.
534	<	endif
738	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
739
740		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
741		if (nMatches .gt. 0) FF_uses_EAM = .true.
742
743	<	call getMatchingElementList(atypes, "is_Shape", .true., &
744	<	nMatches, MatchList)
541	<	if (nMatches .gt. 0) then
542	<	FF_uses_Shapes = .true.
543	<	FF_uses_DirectionalAtoms = .true.
544	<	endif
743	>	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
744	>	if (nMatches .gt. 0) FF_uses_SC = .true.
745
546	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
547	–	nMatches, MatchList)
548	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
746
550	–	!! Assume sanity (for the sake of argument)
747		haveSaneForceField = .true.
748
553	–	!! check to make sure the FF_uses_RF setting makes sense
554	–
555	–	if (FF_uses_dipoles) then
556	–	if (FF_uses_RF) then
557	–	dielect = getDielect()
558	–	call initialize_rf(dielect)
559	–	endif
560	–	else
561	–	if (FF_uses_RF) then
562	–	write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
563	–	thisStat = -1
564	–	haveSaneForceField = .false.
565	–	return
566	–	endif
567	–	endif
568	–
569	–	!sticky module does not contain check_sticky_FF anymore
570	–	!if (FF_uses_sticky) then
571	–	!   call check_sticky_FF(my_status)
572	–	!   if (my_status /= 0) then
573	–	!      thisStat = -1
574	–	!      haveSaneForceField = .false.
575	–	!      return
576	–	!   end if
577	–	!endif
578	–
749		if (FF_uses_EAM) then
750		call init_EAM_FF(my_status)
751		if (my_status /= 0) then
#	Line 586 | Line 756 | contains
756		end if
757		endif
758
589	–	if (FF_uses_GayBerne) then
590	–	call check_gb_pair_FF(my_status)
591	–	if (my_status .ne. 0) then
592	–	thisStat = -1
593	–	haveSaneForceField = .false.
594	–	return
595	–	endif
596	–	endif
597	–
598	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599	–	endif
600	–
759		if (.not. haveNeighborList) then
760		!! Create neighbor lists
761		call expandNeighborList(nLocal, my_status)
#	Line 631 | Line 789 | contains
789
790		!! Stress Tensor
791		real( kind = dp), dimension(9) :: tau
792	<	real ( kind = dp ) :: pot
792	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
793		logical ( kind = 2) :: do_pot_c, do_stress_c
794		logical :: do_pot
795		logical :: do_stress
796		logical :: in_switching_region
797		#ifdef IS_MPI
798	<	real( kind = DP ) :: pot_local
798	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
799		integer :: nAtomsInRow
800		integer :: nAtomsInCol
801		integer :: nprocs
#	Line 652 | Line 810 | contains
810		integer :: nlist
811		real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
812		real( kind = DP ) :: sw, dswdr, swderiv, mf
813	+	real( kind = DP ) :: rVal
814		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
815		real(kind=dp) :: rfpot, mu_i, virial
816	+	real(kind=dp):: rCut
817		integer :: me_i, me_j, n_in_i, n_in_j
818		logical :: is_dp_i
819		integer :: neighborListSize
#	Line 661 | Line 821 | contains
821		integer :: localError
822		integer :: propPack_i, propPack_j
823		integer :: loopStart, loopEnd, loop
824	<	integer :: iMap
825	<	real(kind=dp) :: listSkin = 1.0
824	>	integer :: iHash
825	>	integer :: i1
826	>
827
828		!! initialize local variables
829
#	Line 726 | Line 887 | contains
887		! (but only on the first time through):
888		if (loop .eq. loopStart) then
889		#ifdef IS_MPI
890	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
890	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
891		update_nlist)
892		#else
893	<	call checkNeighborList(nGroups, q_group, listSkin, &
893	>	call checkNeighborList(nGroups, q_group, skinThickness, &
894		update_nlist)
895		#endif
896		endif
#	Line 753 | Line 914 | contains
914		#endif
915		outer: do i = istart, iend
916
756	–	#ifdef IS_MPI
757	–	me_i = atid_row(i)
758	–	#else
759	–	me_i = atid(i)
760	–	#endif
761	–
917		if (update_nlist) point(i) = nlist + 1
918
919		n_in_i = groupStartRow(i+1) - groupStartRow(i)
#	Line 793 | Line 948 | contains
948		me_j = atid(j)
949		call get_interatomic_vector(q_group(:,i), &
950		q_group(:,j), d_grp, rgrpsq)
951	<	#endif
951	>	#endif
952
953	<	if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
953	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
954		if (update_nlist) then
955		nlist = nlist + 1
956
#	Line 815 | Line 970 | contains
970
971		list(nlist) = j
972		endif
973	+
974	+	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
975
976	<	if (loop .eq. PAIR_LOOP) then
977	<	vij = 0.0d0
978	<	fij(1:3) = 0.0d0
979	<	endif
980	<
981	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
982	<	in_switching_region)
983	<
984	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
985	<
986	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
987	<
988	<	atom1 = groupListRow(ia)
989	<
990	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
991	<
992	<	atom2 = groupListCol(jb)
993	<
994	<	if (skipThisPair(atom1, atom2)) cycle inner
995	<
996	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
997	<	d_atm(1:3) = d_grp(1:3)
998	<	ratmsq = rgrpsq
999	<	else
976	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
977	>	if (loop .eq. PAIR_LOOP) then
978	>	vij = 0.0d0
979	>	fij(1) = 0.0_dp
980	>	fij(2) = 0.0_dp
981	>	fij(3) = 0.0_dp
982	>	endif
983	>
984	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
985	>
986	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
987	>
988	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
989	>
990	>	atom1 = groupListRow(ia)
991	>
992	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
993	>
994	>	atom2 = groupListCol(jb)
995	>
996	>	if (skipThisPair(atom1, atom2))  cycle inner
997	>
998	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
999	>	d_atm(1) = d_grp(1)
1000	>	d_atm(2) = d_grp(2)
1001	>	d_atm(3) = d_grp(3)
1002	>	ratmsq = rgrpsq
1003	>	else
1004		#ifdef IS_MPI
1005	<	call get_interatomic_vector(q_Row(:,atom1), &
1006	<	q_Col(:,atom2), d_atm, ratmsq)
1005	>	call get_interatomic_vector(q_Row(:,atom1), &
1006	>	q_Col(:,atom2), d_atm, ratmsq)
1007		#else
1008	<	call get_interatomic_vector(q(:,atom1), &
1009	<	q(:,atom2), d_atm, ratmsq)
1008	>	call get_interatomic_vector(q(:,atom1), &
1009	>	q(:,atom2), d_atm, ratmsq)
1010		#endif
1011	<	endif
1012	<
1013	<	if (loop .eq. PREPAIR_LOOP) then
1011	>	endif
1012	>
1013	>	if (loop .eq. PREPAIR_LOOP) then
1014		#ifdef IS_MPI
1015	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	<	rgrpsq, d_grp, do_pot, do_stress, &
1017	<	eFrame, A, f, t, pot_local)
1015	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1017	>	eFrame, A, f, t, pot_local)
1018		#else
1019	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1020	<	rgrpsq, d_grp, do_pot, do_stress, &
1021	<	eFrame, A, f, t, pot)
1022	<	#endif
1023	<	else
1019	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1020	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1021	>	eFrame, A, f, t, pot)
1022	>	#endif
1023	>	else
1024		#ifdef IS_MPI
1025	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	<	do_pot, &
1027	<	eFrame, A, f, t, pot_local, vpair, fpair)
1025	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1027	>	fpair, d_grp, rgrp, rCut)
1028		#else
1029	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1030	<	do_pot,  &
1031	<	eFrame, A, f, t, pot, vpair, fpair)
1029	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1030	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1031	>	d_grp, rgrp, rCut)
1032		#endif
1033	+	vij = vij + vpair
1034	+	fij(1) = fij(1) + fpair(1)
1035	+	fij(2) = fij(2) + fpair(2)
1036	+	fij(3) = fij(3) + fpair(3)
1037	+	endif
1038	+	enddo inner
1039	+	enddo
1040
1041	<	vij = vij + vpair
1042	<	fij(1:3) = fij(1:3) + fpair(1:3)
1043	<	endif
1044	<	enddo inner
1045	<	enddo
1046	<
1047	<	if (loop .eq. PAIR_LOOP) then
1048	<	if (in_switching_region) then
1049	<	swderiv = vij*dswdr/rgrp
1050	<	fij(1) = fij(1) + swderiv*d_grp(1)
883	<	fij(2) = fij(2) + swderiv*d_grp(2)
884	<	fij(3) = fij(3) + swderiv*d_grp(3)
885	<
886	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
887	<	atom1=groupListRow(ia)
888	<	mf = mfactRow(atom1)
1041	>	if (loop .eq. PAIR_LOOP) then
1042	>	if (in_switching_region) then
1043	>	swderiv = vij*dswdr/rgrp
1044	>	fij(1) = fij(1) + swderiv*d_grp(1)
1045	>	fij(2) = fij(2) + swderiv*d_grp(2)
1046	>	fij(3) = fij(3) + swderiv*d_grp(3)
1047	>
1048	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1049	>	atom1=groupListRow(ia)
1050	>	mf = mfactRow(atom1)
1051		#ifdef IS_MPI
1052	<	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1053	<	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1054	<	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1052	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1053	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1054	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1055		#else
1056	<	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1057	<	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1058	<	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1056	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1057	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1058	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1059		#endif
1060	<	enddo
1061	<
1062	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1063	<	atom2=groupListCol(jb)
1064	<	mf = mfactCol(atom2)
1060	>	enddo
1061	>
1062	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1063	>	atom2=groupListCol(jb)
1064	>	mf = mfactCol(atom2)
1065		#ifdef IS_MPI
1066	<	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1067	<	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1068	<	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1066	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1067	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1068	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1069		#else
1070	<	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1071	<	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1072	<	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1070	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1071	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1072	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1073		#endif
1074	<	enddo
1075	<	endif
1074	>	enddo
1075	>	endif
1076
1077	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1077	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1078	>	endif
1079		endif
1080	<	end if
1080	>	endif
1081		enddo
1082	+
1083		enddo outer
1084
1085		if (update_nlist) then
#	Line 975 | Line 1139 | contains
1139
1140		if (do_pot) then
1141		! scatter/gather pot_row into the members of my column
1142	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1143	<
1142	>	do i = 1,LR_POT_TYPES
1143	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1144	>	end do
1145		! scatter/gather pot_local into all other procs
1146		! add resultant to get total pot
1147		do i = 1, nlocal
1148	<	pot_local = pot_local + pot_Temp(i)
1148	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1149	>	+ pot_Temp(1:LR_POT_TYPES,i)
1150		enddo
1151
1152		pot_Temp = 0.0_DP
1153	<
1154	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1153	>	do i = 1,LR_POT_TYPES
1154	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1155	>	end do
1156		do i = 1, nlocal
1157	<	pot_local = pot_local + pot_Temp(i)
1157	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1158	>	+ pot_Temp(1:LR_POT_TYPES,i)
1159		enddo
1160
1161		endif
1162		#endif
1163
1164	<	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1164	>	if (SIM_requires_postpair_calc) then
1165	>	do i = 1, nlocal
1166	>
1167	>	! we loop only over the local atoms, so we don't need row and column
1168	>	! lookups for the types
1169	>
1170	>	me_i = atid(i)
1171	>
1172	>	! is the atom electrostatic?  See if it would have an
1173	>	! electrostatic interaction with itself
1174	>	iHash = InteractionHash(me_i,me_i)
1175
1176	<	if (FF_uses_RF .and. SIM_uses_RF) then
999	<
1176	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1177		#ifdef IS_MPI
1178	<	call scatter(rf_Row,rf,plan_atom_row_3d)
1179	<	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1003	<	do i = 1,nlocal
1004	<	rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1005	<	end do
1006	<	#endif
1007	<
1008	<	do i = 1, nLocal
1009	<
1010	<	rfpot = 0.0_DP
1011	<	#ifdef IS_MPI
1012	<	me_i = atid_row(i)
1178	>	call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1179	>	t, do_pot)
1180		#else
1181	<	me_i = atid(i)
1181	>	call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1182	>	t, do_pot)
1183		#endif
1184	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1185	<
1186	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1187	<
1188	<	mu_i = getDipoleMoment(me_i)
1189	<
1190	<	!! The reaction field needs to include a self contribution
1191	<	!! to the field:
1192	<	call accumulate_self_rf(i, mu_i, eFrame)
1193	<	!! Get the reaction field contribution to the
1194	<	!! potential and torques:
1195	<	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1184	>	endif
1185	>
1186	>
1187	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1188	>
1189	>	! loop over the excludes to accumulate RF stuff we've
1190	>	! left out of the normal pair loop
1191	>
1192	>	do i1 = 1, nSkipsForAtom(i)
1193	>	j = skipsForAtom(i, i1)
1194	>
1195	>	! prevent overcounting of the skips
1196	>	if (i.lt.j) then
1197	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1198	>	rVal = dsqrt(ratmsq)
1199	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1200		#ifdef IS_MPI
1201	<	pot_local = pot_local + rfpot
1201	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1202	>	vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1203		#else
1204	<	pot = pot + rfpot
1205	<
1204	>	call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1205	>	vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1206		#endif
1207	<	endif
1208	<	enddo
1209	<	endif
1207	>	endif
1208	>	enddo
1209	>	endif
1210	>	enddo
1211		endif
1212	<
1039	<
1212	>
1213		#ifdef IS_MPI
1214	<
1214	>
1215		if (do_pot) then
1216	<	pot = pot + pot_local
1217	<	!! we assume the c code will do the allreduce to get the total potential
1045	<	!! we could do it right here if we needed to...
1216	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1217	>	mpi_comm_world,mpi_err)
1218		endif
1219	<
1219	>
1220		if (do_stress) then
1221		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1222		mpi_comm_world,mpi_err)
1223		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1224		mpi_comm_world,mpi_err)
1225		endif
1226	<
1226	>
1227		#else
1228	<
1228	>
1229		if (do_stress) then
1230		tau = tau_Temp
1231		virial = virial_Temp
1232		endif
1233	<
1233	>
1234		#endif
1235	<
1235	>
1236		end subroutine do_force_loop
1237
1238		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1239	<	eFrame, A, f, t, pot, vpair, fpair)
1239	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1240
1241	<	real( kind = dp ) :: pot, vpair, sw
1241	>	real( kind = dp ) :: vpair, sw
1242	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1243		real( kind = dp ), dimension(3) :: fpair
1244		real( kind = dp ), dimension(nLocal)   :: mfact
1245		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1077 | Line 1250 | contains
1250		logical, intent(inout) :: do_pot
1251		integer, intent(in) :: i, j
1252		real ( kind = dp ), intent(inout) :: rijsq
1253	<	real ( kind = dp )                :: r
1253	>	real ( kind = dp ), intent(inout) :: r_grp
1254		real ( kind = dp ), intent(inout) :: d(3)
1255	<	real ( kind = dp ) :: ebalance
1255	>	real ( kind = dp ), intent(inout) :: d_grp(3)
1256	>	real ( kind = dp ), intent(inout) :: rCut
1257	>	real ( kind = dp ) :: r
1258	>	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1259		integer :: me_i, me_j
1260	+	integer :: k
1261
1262	<	integer :: iMap
1262	>	integer :: iHash
1263
1264	<	r = sqrt(rijsq)
1264	>	if (useSpline) then
1265	>	call lookupUniformSpline(splineSqrt, rijsq, r)
1266	>	else
1267	>	r = sqrt(rijsq)
1268	>	endif
1269	>
1270		vpair = 0.0d0
1271		fpair(1:3) = 0.0d0
1272
#	Line 1096 | Line 1278 | contains
1278		me_j = atid(j)
1279		#endif
1280
1281	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1282	<
1283	<	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1284	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1281	>	iHash = InteractionHash(me_i, me_j)
1282	>
1283	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1284	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1285	>	pot(VDW_POT), f, do_pot)
1286		endif
1287	<
1288	<	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1289	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	<	pot, eFrame, f, t, do_pot)
1108	<
1109	<	if (FF_uses_RF .and. SIM_uses_RF) then
1110	<
1111	<	! CHECK ME (RF needs to know about all electrostatic types)
1112	<	call accumulate_rf(i, j, r, eFrame, sw)
1113	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1114	<	endif
1115	<
1287	>
1288	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1289	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1290	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1291		endif
1292	<
1293	<	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1292	>
1293	>	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1294		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1295	<	pot, A, f, t, do_pot)
1295	>	pot(HB_POT), A, f, t, do_pot)
1296		endif
1297	<
1298	<	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1297	>
1298	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1299		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300	<	pot, A, f, t, do_pot)
1300	>	pot(HB_POT), A, f, t, do_pot)
1301		endif
1302	<
1303	<	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1302	>
1303	>	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1304		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	<	pot, A, f, t, do_pot)
1305	>	pot(VDW_POT), A, f, t, do_pot)
1306		endif
1307
1308	<	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1309	<	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310	<	!           pot, A, f, t, do_pot)
1308	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1309	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1310	>	pot(VDW_POT), A, f, t, do_pot)
1311		endif
1312	<
1313	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1314	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1315	<	do_pot)
1312	>
1313	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1314	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1315	>	pot(METALLIC_POT), f, do_pot)
1316		endif
1317	<
1318	<	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1317	>
1318	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1319		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1320	<	pot, A, f, t, do_pot)
1320	>	pot(VDW_POT), A, f, t, do_pot)
1321		endif
1322	<
1323	<	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1322	>
1323	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1324		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1325	<	pot, A, f, t, do_pot)
1325	>	pot(VDW_POT), A, f, t, do_pot)
1326		endif
1327	<
1327	>
1328	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1329	>	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1330	>	pot(METALLIC_POT), f, do_pot)
1331	>	endif
1332	>
1333		end subroutine do_pair
1334
1335	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1335	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1336		do_pot, do_stress, eFrame, A, f, t, pot)
1337
1338	<	real( kind = dp ) :: pot, sw
1338	>	real( kind = dp ) :: sw
1339	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1340		real( kind = dp ), dimension(9,nLocal) :: eFrame
1341		real (kind=dp), dimension(9,nLocal) :: A
1342		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1163 | Line 1344 | contains
1344
1345		logical, intent(inout) :: do_pot, do_stress
1346		integer, intent(in) :: i, j
1347	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1347	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1348		real ( kind = dp )                :: r, rc
1349		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1350
1351	<	integer :: me_i, me_j, iMap
1351	>	integer :: me_i, me_j, iHash
1352
1353	+	if (useSpline) then
1354	+	call lookupUniformSpline(splineSqrt, rijsq, r)
1355	+	else
1356	+	r = sqrt(rijsq)
1357	+	endif
1358	+
1359		#ifdef IS_MPI
1360		me_i = atid_row(i)
1361		me_j = atid_col(j)
#	Line 1177 | Line 1364 | contains
1364		me_j = atid(j)
1365		#endif
1366
1367	<	iMap = InteractionMap(me_i, me_j)%InteractionHash
1367	>	iHash = InteractionHash(me_i, me_j)
1368
1369	<	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1370	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1369	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1370	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1371		endif
1372	+
1373	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1374	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1375	+	endif
1376
1377		end subroutine do_prepair
1378
1379
1380		subroutine do_preforce(nlocal,pot)
1381		integer :: nlocal
1382	<	real( kind = dp ) :: pot
1382	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1383
1384		if (FF_uses_EAM .and. SIM_uses_EAM) then
1385	<	call calc_EAM_preforce_Frho(nlocal,pot)
1385	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1386		endif
1387	<
1388	<
1387	>	if (FF_uses_SC .and. SIM_uses_SC) then
1388	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1389	>	endif
1390		end subroutine do_preforce
1391
1392
#	Line 1206 | Line 1398 | contains
1398		real( kind = dp ) :: d(3), scaled(3)
1399		integer i
1400
1401	<	d(1:3) = q_j(1:3) - q_i(1:3)
1401	>	d(1) = q_j(1) - q_i(1)
1402	>	d(2) = q_j(2) - q_i(2)
1403	>	d(3) = q_j(3) - q_i(3)
1404
1405		! Wrap back into periodic box if necessary
1406		if ( SIM_uses_PBC ) then
1407
1408		if( .not.boxIsOrthorhombic ) then
1409		! calc the scaled coordinates.
1410	+	! scaled = matmul(HmatInv, d)
1411
1412	<	scaled = matmul(HmatInv, d)
1413	<
1412	>	scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1413	>	scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1414	>	scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1415	>
1416		! wrap the scaled coordinates
1417
1418	<	scaled = scaled  - anint(scaled)
1418	>	scaled(1) = scaled(1) - dnint(scaled(1))
1419	>	scaled(2) = scaled(2) - dnint(scaled(2))
1420	>	scaled(3) = scaled(3) - dnint(scaled(3))
1421
1223	–
1422		! calc the wrapped real coordinates from the wrapped scaled
1423		! coordinates
1424	+	! d = matmul(Hmat,scaled)
1425	+	d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1426	+	d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1427	+	d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1428
1227	–	d = matmul(Hmat,scaled)
1228	–
1429		else
1430		! calc the scaled coordinates.
1431
1432	<	do i = 1, 3
1433	<	scaled(i) = d(i) * HmatInv(i,i)
1434	<
1435	<	! wrap the scaled coordinates
1432	>	scaled(1) = d(1) * HmatInv(1,1)
1433	>	scaled(2) = d(2) * HmatInv(2,2)
1434	>	scaled(3) = d(3) * HmatInv(3,3)
1435	>
1436	>	! wrap the scaled coordinates
1437	>
1438	>	scaled(1) = scaled(1) - dnint(scaled(1))
1439	>	scaled(2) = scaled(2) - dnint(scaled(2))
1440	>	scaled(3) = scaled(3) - dnint(scaled(3))
1441
1442	<	scaled(i) = scaled(i) - anint(scaled(i))
1442	>	! calc the wrapped real coordinates from the wrapped scaled
1443	>	! coordinates
1444
1445	<	! calc the wrapped real coordinates from the wrapped scaled
1446	<	! coordinates
1445	>	d(1) = scaled(1)*Hmat(1,1)
1446	>	d(2) = scaled(2)*Hmat(2,2)
1447	>	d(3) = scaled(3)*Hmat(3,3)
1448
1242	–	d(i) = scaled(i)*Hmat(i,i)
1243	–	enddo
1449		endif
1450
1451		endif
1452
1453	<	r_sq = dot_product(d,d)
1453	>	r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1454
1455		end subroutine get_interatomic_vector
1456
#	Line 1277 | Line 1482 | contains
1482		pot_Col = 0.0_dp
1483		pot_Temp = 0.0_dp
1484
1280	–	rf_Row = 0.0_dp
1281	–	rf_Col = 0.0_dp
1282	–	rf_Temp = 0.0_dp
1283	–
1485		#endif
1486
1487		if (FF_uses_EAM .and. SIM_uses_EAM) then
1488		call clean_EAM()
1489		endif
1490
1290	–	rf = 0.0_dp
1491		tau_Temp = 0.0_dp
1492		virial_Temp = 0.0_dp
1493		end subroutine zero_work_arrays
#	Line 1376 | Line 1576 | contains
1576
1577		function FF_UsesDirectionalAtoms() result(doesit)
1578		logical :: doesit
1579	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381	<	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1579	>	doesit = FF_uses_DirectionalAtoms
1580		end function FF_UsesDirectionalAtoms
1581
1582		function FF_RequiresPrepairCalc() result(doesit)
1583		logical :: doesit
1584	<	doesit = FF_uses_EAM
1584	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1585	>	.or. FF_uses_MEAM
1586		end function FF_RequiresPrepairCalc
1587
1389	–	function FF_RequiresPostpairCalc() result(doesit)
1390	–	logical :: doesit
1391	–	doesit = FF_uses_RF
1392	–	end function FF_RequiresPostpairCalc
1393	–
1588		#ifdef PROFILE
1589		function getforcetime() result(totalforcetime)
1590		real(kind=dp) :: totalforcetime
#	Line 1423 | Line 1617 | end module doForces
1617
1618		end subroutine add_stress_tensor
1619
1620	+	subroutine setupSplineSqrt(rmax)
1621	+	real(kind=dp), intent(in) :: rmax
1622	+	real(kind=dp), dimension(np) :: xvals, yvals
1623	+	real(kind=dp) :: r2_1, r2_n, dx, r2
1624	+	integer :: i
1625	+
1626	+	r2_1 = 0.5d0
1627	+	r2_n = rmax*rmax
1628	+
1629	+	dx = (r2_n-r2_1) / dble(np-1)
1630	+
1631	+	do i = 1, np
1632	+	r2 = r2_1 + dble(i-1)*dx
1633	+	xvals(i) = r2
1634	+	yvals(i) = dsqrt(r2)
1635	+	enddo
1636	+
1637	+	call newSpline(splineSqrt, xvals, yvals, .true.)
1638	+
1639	+	haveSplineSqrt = .true.
1640	+	return
1641	+	end subroutine setupSplineSqrt
1642	+
1643	+	subroutine deleteSplineSqrt()
1644	+	call deleteSpline(splineSqrt)
1645	+	haveSplineSqrt = .false.
1646	+	return
1647	+	end subroutine deleteSplineSqrt
1648	+
1649		end module doForces

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