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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2085 by gezelter, Tue Mar 8 21:05:46 2005 UTC vs.
Revision 2295 by chrisfen, Thu Sep 15 00:13:15 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.11 2005-03-08 21:05:46 gezelter Exp $, $Date: 2005-03-08 21:05:46 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $
48	>	!! @version $Id: doForces.F90,v 1.42 2005-09-15 00:13:14 chrisfen Exp $, $Date: 2005-09-15 00:13:14 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $
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
61	>	use reaction_field_module
62		use gb_pair
63		use shapes
64		use vector_class
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/fCoulombicCorrection.h"
78	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
80	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
92		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
95		logical, save :: FF_uses_RF
96
97		logical, save :: SIM_uses_DirectionalAtoms
100	–	logical, save :: SIM_uses_LennardJones
101	–	logical, save :: SIM_uses_Electrostatics
102	–	logical, save :: SIM_uses_Charges
103	–	logical, save :: SIM_uses_Dipoles
104	–	logical, save :: SIM_uses_Quadrupoles
105	–	logical, save :: SIM_uses_Sticky
106	–	logical, save :: SIM_uses_GayBerne
98		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
99		logical, save :: SIM_uses_RF
100		logical, save :: SIM_requires_postpair_calc
101		logical, save :: SIM_requires_prepair_calc
102		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
103
104	<	real(kind=dp), save :: rlist, rlistsq
104	>	integer, save :: corrMethod
105
106		public :: init_FF
107	+	public :: setDefaultCutoffs
108		public :: do_force_loop
109	<	public :: setRlistDF
109	>	public :: createInteractionHash
110	>	public :: createGtypeCutoffMap
111	>	public :: getStickyCut
112	>	public :: getStickyPowerCut
113	>	public :: getGayBerneCut
114	>	public :: getEAMCut
115	>	public :: getShapeCut
116
117		#ifdef PROFILE
118		public :: getforcetime
#	Line 125 | Line 120 | module doForces
120		real :: forceTimeInitial, forceTimeFinal
121		integer :: nLoops
122		#endif
123	+
124	+	!! Variables for cutoff mapping and interaction mapping
125	+	! Bit hash to determine pair-pair interactions.
126	+	integer, dimension(:,:), allocatable :: InteractionHash
127	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
128	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
129	+	integer, dimension(:), allocatable :: groupToGtype
130	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
131	+	type ::gtypeCutoffs
132	+	real(kind=dp) :: rcut
133	+	real(kind=dp) :: rcutsq
134	+	real(kind=dp) :: rlistsq
135	+	end type gtypeCutoffs
136	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
137
138	<	type :: Properties
139	<	logical :: is_Directional   = .false.
140	<	logical :: is_LennardJones  = .false.
141	<	logical :: is_Electrostatic = .false.
142	<	logical :: is_Charge        = .false.
134	<	logical :: is_Dipole        = .false.
135	<	logical :: is_Quadrupole    = .false.
136	<	logical :: is_Sticky        = .false.
137	<	logical :: is_GayBerne      = .false.
138	<	logical :: is_EAM           = .false.
139	<	logical :: is_Shape         = .false.
140	<	logical :: is_FLARB         = .false.
141	<	end type Properties
142	<
143	<	type(Properties), dimension(:),allocatable :: PropertyMap
144	<
138	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
139	>	integer, save :: coulombicCorrection = NONE
140	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
141	>	real(kind=dp),save :: rcuti
142	>
143		contains
144
145	<	subroutine setRlistDF( this_rlist )
148	<
149	<	real(kind=dp) :: this_rlist
150	<
151	<	rlist = this_rlist
152	<	rlistsq = rlist * rlist
153	<
154	<	haveRlist = .true.
155	<
156	<	end subroutine setRlistDF
157	<
158	<	subroutine createPropertyMap(status)
145	>	subroutine createInteractionHash(status)
146		integer :: nAtypes
147	<	integer :: status
147	>	integer, intent(out) :: status
148		integer :: i
149	<	logical :: thisProperty
150	<	real (kind=DP) :: thisDPproperty
149	>	integer :: j
150	>	integer :: iHash
151	>	!! Test Types
152	>	logical :: i_is_LJ
153	>	logical :: i_is_Elect
154	>	logical :: i_is_Sticky
155	>	logical :: i_is_StickyP
156	>	logical :: i_is_GB
157	>	logical :: i_is_EAM
158	>	logical :: i_is_Shape
159	>	logical :: j_is_LJ
160	>	logical :: j_is_Elect
161	>	logical :: j_is_Sticky
162	>	logical :: j_is_StickyP
163	>	logical :: j_is_GB
164	>	logical :: j_is_EAM
165	>	logical :: j_is_Shape
166	>	real(kind=dp) :: myRcut
167
168	<	status = 0
168	>	status = 0
169
170	+	if (.not. associated(atypes)) then
171	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
172	+	status = -1
173	+	return
174	+	endif
175	+
176		nAtypes = getSize(atypes)
177	<
177	>
178		if (nAtypes == 0) then
179		status = -1
180		return
181		end if
182	<
183	<	if (.not. allocated(PropertyMap)) then
184	<	allocate(PropertyMap(nAtypes))
182	>
183	>	if (.not. allocated(InteractionHash)) then
184	>	allocate(InteractionHash(nAtypes,nAtypes))
185		endif
186
187	+	if (.not. allocated(atypeMaxCutoff)) then
188	+	allocate(atypeMaxCutoff(nAtypes))
189	+	endif
190	+
191		do i = 1, nAtypes
192	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
193	<	PropertyMap(i)%is_Directional = thisProperty
192	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
193	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
194	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
195	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
196	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
197	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
198	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
199
200	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
183	<	PropertyMap(i)%is_LennardJones = thisProperty
184	<
185	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
186	<	PropertyMap(i)%is_Electrostatic = thisProperty
200	>	do j = i, nAtypes
201
202	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
203	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
202	>	iHash = 0
203	>	myRcut = 0.0_dp
204
205	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
206	<	PropertyMap(i)%is_Quadrupole = thisProperty
205	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
206	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
207	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
208	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
209	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
210	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
211	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
212
213	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
214	<	PropertyMap(i)%is_Sticky = thisProperty
213	>	if (i_is_LJ .and. j_is_LJ) then
214	>	iHash = ior(iHash, LJ_PAIR)
215	>	endif
216	>
217	>	if (i_is_Elect .and. j_is_Elect) then
218	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
219	>	endif
220	>
221	>	if (i_is_Sticky .and. j_is_Sticky) then
222	>	iHash = ior(iHash, STICKY_PAIR)
223	>	endif
224
225	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
226	<	PropertyMap(i)%is_GayBerne = thisProperty
227	<
203	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
204	<	PropertyMap(i)%is_EAM = thisProperty
225	>	if (i_is_StickyP .and. j_is_StickyP) then
226	>	iHash = ior(iHash, STICKYPOWER_PAIR)
227	>	endif
228
229	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
230	<	PropertyMap(i)%is_Shape = thisProperty
229	>	if (i_is_EAM .and. j_is_EAM) then
230	>	iHash = ior(iHash, EAM_PAIR)
231	>	endif
232
233	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
234	<	PropertyMap(i)%is_FLARB = thisProperty
233	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
234	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
235	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
236	>
237	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
238	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
239	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
240	>
241	>
242	>	InteractionHash(i,j) = iHash
243	>	InteractionHash(j,i) = iHash
244	>
245	>	end do
246	>
247		end do
248
249	<	havePropertyMap = .true.
249	>	haveInteractionHash = .true.
250	>	end subroutine createInteractionHash
251
252	<	end subroutine createPropertyMap
252	>	subroutine createGtypeCutoffMap(stat)
253	>
254	>	integer, intent(out), optional :: stat
255	>	logical :: i_is_LJ
256	>	logical :: i_is_Elect
257	>	logical :: i_is_Sticky
258	>	logical :: i_is_StickyP
259	>	logical :: i_is_GB
260	>	logical :: i_is_EAM
261	>	logical :: i_is_Shape
262	>	logical :: GtypeFound
263	>
264	>	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
265	>	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
266	>	integer :: nGroupsInRow
267	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
268	>	real(kind=dp) :: biggestAtypeCutoff
269	>
270	>	stat = 0
271	>	if (.not. haveInteractionHash) then
272	>	call createInteractionHash(myStatus)
273	>	if (myStatus .ne. 0) then
274	>	write(default_error, *) 'createInteractionHash failed in doForces!'
275	>	stat = -1
276	>	return
277	>	endif
278	>	endif
279	>	#ifdef IS_MPI
280	>	nGroupsInRow = getNgroupsInRow(plan_group_row)
281	>	#endif
282	>	nAtypes = getSize(atypes)
283	>
284	>	do i = 1, nAtypes
285	>	if (SimHasAtype(i)) then
286	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
287	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
288	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
289	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
290	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
291	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
292	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
293	>
294	>	atypeMaxCutoff(i) = 0.0_dp
295	>	if (i_is_LJ) then
296	>	thisRcut = getSigma(i) * 2.5_dp
297	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	>	endif
299	>	if (i_is_Elect) then
300	>	thisRcut = defaultRcut
301	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	>	endif
303	>	if (i_is_Sticky) then
304	>	thisRcut = getStickyCut(i)
305	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306	>	endif
307	>	if (i_is_StickyP) then
308	>	thisRcut = getStickyPowerCut(i)
309	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310	>	endif
311	>	if (i_is_GB) then
312	>	thisRcut = getGayBerneCut(i)
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>	if (i_is_EAM) then
316	>	thisRcut = getEAMCut(i)
317	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	>	endif
319	>	if (i_is_Shape) then
320	>	thisRcut = getShapeCut(i)
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>
324	>	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
325	>	biggestAtypeCutoff = atypeMaxCutoff(i)
326	>	endif
327	>	endif
328	>	enddo
329	>
330	>	nGroupTypes = 0
331	>
332	>	istart = 1
333	>	#ifdef IS_MPI
334	>	iend = nGroupsInRow
335	>	#else
336	>	iend = nGroups
337	>	#endif
338	>
339	>	!! allocate the groupToGtype and gtypeMaxCutoff here.
340	>	if(.not.allocated(groupToGtype)) then
341	>	allocate(groupToGtype(iend))
342	>	allocate(groupMaxCutoff(iend))
343	>	allocate(gtypeMaxCutoff(iend))
344	>	endif
345	>	!! first we do a single loop over the cutoff groups to find the
346	>	!! largest cutoff for any atypes present in this group.  We also
347	>	!! create gtypes at this point.
348	>
349	>	tol = 1.0d-6
350	>
351	>	do i = istart, iend
352	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
353	>	groupMaxCutoff(i) = 0.0_dp
354	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
355	>	atom1 = groupListRow(ia)
356	>	#ifdef IS_MPI
357	>	me_i = atid_row(atom1)
358	>	#else
359	>	me_i = atid(atom1)
360	>	#endif
361	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
362	>	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
363	>	endif
364	>	enddo
365	>
366	>	if (nGroupTypes.eq.0) then
367	>	nGroupTypes = nGroupTypes + 1
368	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
369	>	groupToGtype(i) = nGroupTypes
370	>	else
371	>	GtypeFound = .false.
372	>	do g = 1, nGroupTypes
373	>	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
374	>	groupToGtype(i) = g
375	>	GtypeFound = .true.
376	>	endif
377	>	enddo
378	>	if (.not.GtypeFound) then
379	>	nGroupTypes = nGroupTypes + 1
380	>	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
381	>	groupToGtype(i) = nGroupTypes
382	>	endif
383	>	endif
384	>	enddo
385	>
386	>	!! allocate the gtypeCutoffMap here.
387	>	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
388	>	!! then we do a double loop over all the group TYPES to find the cutoff
389	>	!! map between groups of two types
390	>
391	>	do i = 1, nGroupTypes
392	>	do j = 1, nGroupTypes
393	>
394	>	select case(cutoffPolicy)
395	>	case(TRADITIONAL_CUTOFF_POLICY)
396	>	thisRcut = maxval(gtypeMaxCutoff)
397	>	case(MIX_CUTOFF_POLICY)
398	>	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
399	>	case(MAX_CUTOFF_POLICY)
400	>	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
401	>	case default
402	>	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
403	>	return
404	>	end select
405	>	gtypeCutoffMap(i,j)%rcut = thisRcut
406	>	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
407	>	skin = defaultRlist - defaultRcut
408	>	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
409
410	+	enddo
411	+	enddo
412	+
413	+	haveGtypeCutoffMap = .true.
414	+	end subroutine createGtypeCutoffMap
415	+
416	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
417	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
418	+	integer, intent(in) :: cutPolicy
419	+
420	+	defaultRcut = defRcut
421	+	defaultRsw = defRsw
422	+	defaultRlist = defRlist
423	+	cutoffPolicy = cutPolicy
424	+	rcuti = 1.0_dp / defaultRcut
425	+	end subroutine setDefaultCutoffs
426	+
427	+	subroutine setCutoffPolicy(cutPolicy)
428	+
429	+	integer, intent(in) :: cutPolicy
430	+	cutoffPolicy = cutPolicy
431	+	call createGtypeCutoffMap()
432	+	end subroutine setCutoffPolicy
433	+
434	+
435		subroutine setSimVariables()
436		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
219	–	SIM_uses_LennardJones = SimUsesLennardJones()
220	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
221	–	SIM_uses_Charges = SimUsesCharges()
222	–	SIM_uses_Dipoles = SimUsesDipoles()
223	–	SIM_uses_Sticky = SimUsesSticky()
224	–	SIM_uses_GayBerne = SimUsesGayBerne()
437		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
228	–	SIM_uses_RF = SimUsesRF()
438		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
439		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
440		SIM_uses_PBC = SimUsesPBC()
441	+	SIM_uses_RF = SimUsesRF()
442
443		haveSIMvariables = .true.
444
#	Line 241 | Line 451 | contains
451		integer :: myStatus
452
453		error = 0
244	–
245	–	if (.not. havePropertyMap) then
454
455	<	myStatus = 0
455	>	if (.not. haveInteractionHash) then
456	>	myStatus = 0
457	>	call createInteractionHash(myStatus)
458	>	if (myStatus .ne. 0) then
459	>	write(default_error, *) 'createInteractionHash failed in doForces!'
460	>	error = -1
461	>	return
462	>	endif
463	>	endif
464
465	<	call createPropertyMap(myStatus)
466	<
465	>	if (.not. haveGtypeCutoffMap) then
466	>	myStatus = 0
467	>	call createGtypeCutoffMap(myStatus)
468		if (myStatus .ne. 0) then
469	<	write(default_error, *) 'createPropertyMap failed in doForces!'
469	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
470		error = -1
471		return
472		endif
#	Line 259 | Line 476 | contains
476		call setSimVariables()
477		endif
478
479	<	if (.not. haveRlist) then
480	<	write(default_error, *) 'rList has not been set in doForces!'
481	<	error = -1
482	<	return
483	<	endif
479	>	!  if (.not. haveRlist) then
480	>	!     write(default_error, *) 'rList has not been set in doForces!'
481	>	!     error = -1
482	>	!     return
483	>	!  endif
484
485		if (.not. haveNeighborList) then
486		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 286 | Line 503 | contains
503		#endif
504		return
505		end subroutine doReadyCheck
289	–
506
291	–	subroutine init_FF(use_RF_c, thisStat)
507
508	<	logical, intent(in) :: use_RF_c
508	>	subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat)
509
510	+	logical, intent(in) :: use_RF
511	+	integer, intent(in) :: correctionMethod
512	+	real(kind=dp), intent(in) :: dampingAlpha
513		integer, intent(out) :: thisStat
514		integer :: my_status, nMatches
515		integer, pointer :: MatchList(:) => null()
#	Line 301 | Line 519 | contains
519		thisStat = 0
520
521		!! Fortran's version of a cast:
522	<	FF_uses_RF = use_RF_c
523	<
522	>	FF_uses_RF = use_RF
523	>
524	>	!! set the electrostatic correction method
525	>	select case(coulombicCorrection)
526	>	case(NONE)
527	>	corrMethod = 0
528	>	case(UNDAMPED_WOLF)
529	>	corrMethod = 1
530	>	case(WOLF)
531	>	corrMethod = 2
532	>	case (REACTION_FIELD)
533	>	corrMethod = 3
534	>	case default
535	>	call handleError("init_FF", "Unknown Coulombic Correction Method")
536	>	return
537	>	end select
538	>
539		!! init_FF is called *after* all of the atom types have been
540		!! defined in atype_module using the new_atype subroutine.
541		!!
542		!! this will scan through the known atypes and figure out what
543		!! interactions are used by the force field.
544	<
544	>
545		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
546		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
547		FF_uses_GayBerne = .false.
548		FF_uses_EAM = .false.
549	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
549	>
550		call getMatchingElementList(atypes, "is_Directional", .true., &
551		nMatches, MatchList)
552		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
553
327	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
328	–	nMatches, MatchList)
329	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
330	–
331	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
332	–	nMatches, MatchList)
333	–	if (nMatches .gt. 0) then
334	–	FF_uses_Electrostatics = .true.
335	–	endif
336	–
337	–	call getMatchingElementList(atypes, "is_Charge", .true., &
338	–	nMatches, MatchList)
339	–	if (nMatches .gt. 0) then
340	–	FF_uses_Charges = .true.
341	–	FF_uses_Electrostatics = .true.
342	–	endif
343	–
554		call getMatchingElementList(atypes, "is_Dipole", .true., &
555		nMatches, MatchList)
556	<	if (nMatches .gt. 0) then
347	<	FF_uses_Dipoles = .true.
348	<	FF_uses_Electrostatics = .true.
349	<	FF_uses_DirectionalAtoms = .true.
350	<	endif
351	<
352	<	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
353	<	nMatches, MatchList)
354	<	if (nMatches .gt. 0) then
355	<	FF_uses_Quadrupoles = .true.
356	<	FF_uses_Electrostatics = .true.
357	<	FF_uses_DirectionalAtoms = .true.
358	<	endif
556	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
557
360	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
361	–	MatchList)
362	–	if (nMatches .gt. 0) then
363	–	FF_uses_Sticky = .true.
364	–	FF_uses_DirectionalAtoms = .true.
365	–	endif
366	–
558		call getMatchingElementList(atypes, "is_GayBerne", .true., &
559		nMatches, MatchList)
560	<	if (nMatches .gt. 0) then
561	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
560	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
561	>
562		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
563		if (nMatches .gt. 0) FF_uses_EAM = .true.
376	–
377	–	call getMatchingElementList(atypes, "is_Shape", .true., &
378	–	nMatches, MatchList)
379	–	if (nMatches .gt. 0) then
380	–	FF_uses_Shapes = .true.
381	–	FF_uses_DirectionalAtoms = .true.
382	–	endif
564
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
565
388	–	!! Assume sanity (for the sake of argument)
566		haveSaneForceField = .true.
567	<
567	>
568		!! check to make sure the FF_uses_RF setting makes sense
569	<
570	<	if (FF_uses_dipoles) then
569	>
570	>	if (FF_uses_Dipoles) then
571		if (FF_uses_RF) then
572		dielect = getDielect()
573		call initialize_rf(dielect)
574		endif
575		else
576	<	if (FF_uses_RF) then
576	>	if ((corrMethod == 3) .or. FF_uses_RF) then
577		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
578		thisStat = -1
579		haveSaneForceField = .false.
580		return
581		endif
582	<	endif
406	<
407	<	!sticky module does not contain check_sticky_FF anymore
408	<	!if (FF_uses_sticky) then
409	<	!   call check_sticky_FF(my_status)
410	<	!   if (my_status /= 0) then
411	<	!      thisStat = -1
412	<	!      haveSaneForceField = .false.
413	<	!      return
414	<	!   end if
415	<	!endif
582	>	endif
583
584		if (FF_uses_EAM) then
585	<	call init_EAM_FF(my_status)
585	>	call init_EAM_FF(my_status)
586		if (my_status /= 0) then
587		write(default_error, *) "init_EAM_FF returned a bad status"
588		thisStat = -1
#	Line 433 | Line 600 | contains
600		endif
601		endif
602
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
603		if (.not. haveNeighborList) then
604		!! Create neighbor lists
605		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 609 | contains
609		return
610		endif
611		haveNeighborList = .true.
612	<	endif
613	<
612	>	endif
613	>
614		end subroutine init_FF
451	–
615
616	+
617		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
618		!------------------------------------------------------------->
619		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 663 | contains
663		integer :: localError
664		integer :: propPack_i, propPack_j
665		integer :: loopStart, loopEnd, loop
666	<
666	>	integer :: iHash
667		real(kind=dp) :: listSkin = 1.0
668	<
668	>
669		!! initialize local variables
670	<
670	>
671		#ifdef IS_MPI
672		pot_local = 0.0_dp
673		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 677 | contains
677		#else
678		natoms = nlocal
679		#endif
680	<
680	>
681		call doReadyCheck(localError)
682		if ( localError .ne. 0 ) then
683		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 685 | contains
685		return
686		end if
687		call zero_work_arrays()
688	<
688	>
689		do_pot = do_pot_c
690		do_stress = do_stress_c
691	<
691	>
692		! Gather all information needed by all force loops:
693	<
693	>
694		#ifdef IS_MPI
695	<
695	>
696		call gather(q, q_Row, plan_atom_row_3d)
697		call gather(q, q_Col, plan_atom_col_3d)
698
699		call gather(q_group, q_group_Row, plan_group_row_3d)
700		call gather(q_group, q_group_Col, plan_group_col_3d)
701	<
701	>
702		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
703		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
704		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
705	<
705	>
706		call gather(A, A_Row, plan_atom_row_rotation)
707		call gather(A, A_Col, plan_atom_col_rotation)
708		endif
709	<
709	>
710		#endif
711	<
711	>
712		!! Begin force loop timing:
713		#ifdef PROFILE
714		call cpu_time(forceTimeInitial)
715		nloops = nloops + 1
716		#endif
717	<
717	>
718		loopEnd = PAIR_LOOP
719		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
720		loopStart = PREPAIR_LOOP
#	Line 565 | Line 729 | contains
729		if (loop .eq. loopStart) then
730		#ifdef IS_MPI
731		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
732	<	update_nlist)
732	>	update_nlist)
733		#else
734		call checkNeighborList(nGroups, q_group, listSkin, &
735	<	update_nlist)
735	>	update_nlist)
736		#endif
737		endif
738	<
738	>
739		if (update_nlist) then
740		!! save current configuration and construct neighbor list
741		#ifdef IS_MPI
#	Line 582 | Line 746 | contains
746		neighborListSize = size(list)
747		nlist = 0
748		endif
749	<
749	>
750		istart = 1
751		#ifdef IS_MPI
752		iend = nGroupsInRow
#	Line 592 | Line 756 | contains
756		outer: do i = istart, iend
757
758		if (update_nlist) point(i) = nlist + 1
759	<
759	>
760		n_in_i = groupStartRow(i+1) - groupStartRow(i)
761	<
761	>
762		if (update_nlist) then
763		#ifdef IS_MPI
764		jstart = 1
#	Line 609 | Line 773 | contains
773		! make sure group i has neighbors
774		if (jstart .gt. jend) cycle outer
775		endif
776	<
776	>
777		do jnab = jstart, jend
778		if (update_nlist) then
779		j = jnab
#	Line 618 | Line 782 | contains
782		endif
783
784		#ifdef IS_MPI
785	+	me_j = atid_col(j)
786		call get_interatomic_vector(q_group_Row(:,i), &
787		q_group_Col(:,j), d_grp, rgrpsq)
788		#else
789	+	me_j = atid(j)
790		call get_interatomic_vector(q_group(:,i), &
791		q_group(:,j), d_grp, rgrpsq)
792		#endif
793
794	<	if (rgrpsq < rlistsq) then
794	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
795		if (update_nlist) then
796		nlist = nlist + 1
797	<
797	>
798		if (nlist > neighborListSize) then
799		#ifdef IS_MPI
800		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 808 | contains
808		end if
809		neighborListSize = size(list)
810		endif
811	<
811	>
812		list(nlist) = j
813		endif
814	<
814	>
815		if (loop .eq. PAIR_LOOP) then
816		vij = 0.0d0
817		fij(1:3) = 0.0d0
818		endif
819	<
819	>
820		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
821		in_switching_region)
822	<
822	>
823		n_in_j = groupStartCol(j+1) - groupStartCol(j)
824	<
824	>
825		do ia = groupStartRow(i), groupStartRow(i+1)-1
826	<
826	>
827		atom1 = groupListRow(ia)
828	<
828	>
829		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
830	<
830	>
831		atom2 = groupListCol(jb)
832	<
832	>
833		if (skipThisPair(atom1, atom2)) cycle inner
834
835		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 871 | contains
871		endif
872		enddo inner
873		enddo
874	<
874	>
875		if (loop .eq. PAIR_LOOP) then
876		if (in_switching_region) then
877		swderiv = vij*dswdr/rgrp
878		fij(1) = fij(1) + swderiv*d_grp(1)
879		fij(2) = fij(2) + swderiv*d_grp(2)
880		fij(3) = fij(3) + swderiv*d_grp(3)
881	<
881	>
882		do ia=groupStartRow(i), groupStartRow(i+1)-1
883		atom1=groupListRow(ia)
884		mf = mfactRow(atom1)
#	Line 726 | Line 892 | contains
892		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
893		#endif
894		enddo
895	<
895	>
896		do jb=groupStartCol(j), groupStartCol(j+1)-1
897		atom2=groupListCol(jb)
898		mf = mfactCol(atom2)
#	Line 741 | Line 907 | contains
907		#endif
908		enddo
909		endif
910	<
910	>
911		if (do_stress) call add_stress_tensor(d_grp, fij)
912		endif
913		end if
914		enddo
915		enddo outer
916	<
916	>
917		if (update_nlist) then
918		#ifdef IS_MPI
919		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 927 | contains
927		update_nlist = .false.
928		endif
929		endif
930	<
930	>
931		if (loop .eq. PREPAIR_LOOP) then
932		call do_preforce(nlocal, pot)
933		endif
934	<
934	>
935		enddo
936	<
936	>
937		!! Do timing
938		#ifdef PROFILE
939		call cpu_time(forceTimeFinal)
940		forceTime = forceTime + forceTimeFinal - forceTimeInitial
941		#endif
942	<
942	>
943		#ifdef IS_MPI
944		!!distribute forces
945	<
945	>
946		f_temp = 0.0_dp
947		call scatter(f_Row,f_temp,plan_atom_row_3d)
948		do i = 1,nlocal
949		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
950		end do
951	<
951	>
952		f_temp = 0.0_dp
953		call scatter(f_Col,f_temp,plan_atom_col_3d)
954		do i = 1,nlocal
955		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
956		end do
957	<
957	>
958		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
959		t_temp = 0.0_dp
960		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 963 | contains
963		end do
964		t_temp = 0.0_dp
965		call scatter(t_Col,t_temp,plan_atom_col_3d)
966	<
966	>
967		do i = 1,nlocal
968		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
969		end do
970		endif
971	<
971	>
972		if (do_pot) then
973		! scatter/gather pot_row into the members of my column
974		call scatter(pot_Row, pot_Temp, plan_atom_row)
975	<
975	>
976		! scatter/gather pot_local into all other procs
977		! add resultant to get total pot
978		do i = 1, nlocal
979		pot_local = pot_local + pot_Temp(i)
980		enddo
981	<
981	>
982		pot_Temp = 0.0_DP
983	<
983	>
984		call scatter(pot_Col, pot_Temp, plan_atom_col)
985		do i = 1, nlocal
986		pot_local = pot_local + pot_Temp(i)
987		enddo
988	<
988	>
989		endif
990		#endif
991	<
991	>
992		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
993	<
994	<	if (FF_uses_RF .and. SIM_uses_RF) then
995	<
993	>
994	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
995	>
996		#ifdef IS_MPI
997		call scatter(rf_Row,rf,plan_atom_row_3d)
998		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 1000 | contains
1000		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1001		end do
1002		#endif
1003	<
1003	>
1004		do i = 1, nLocal
1005	<
1005	>
1006		rfpot = 0.0_DP
1007		#ifdef IS_MPI
1008		me_i = atid_row(i)
1009		#else
1010		me_i = atid(i)
1011		#endif
1012	+	iHash = InteractionHash(me_i,me_j)
1013
1014	<	if (PropertyMap(me_i)%is_Dipole) then
1015	<
1014	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1015	>
1016		mu_i = getDipoleMoment(me_i)
1017	<
1017	>
1018		!! The reaction field needs to include a self contribution
1019		!! to the field:
1020		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1025 | contains
1025		pot_local = pot_local + rfpot
1026		#else
1027		pot = pot + rfpot
1028	<
1028	>
1029		#endif
1030	<	endif
1030	>	endif
1031		enddo
1032		endif
1033		endif
1034	<
1035	<
1034	>
1035	>
1036		#ifdef IS_MPI
1037	<
1037	>
1038		if (do_pot) then
1039		pot = pot + pot_local
1040		!! we assume the c code will do the allreduce to get the total potential
1041		!! we could do it right here if we needed to...
1042		endif
1043	<
1043	>
1044		if (do_stress) then
1045		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1046		mpi_comm_world,mpi_err)
1047		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1048		mpi_comm_world,mpi_err)
1049		endif
1050	<
1050	>
1051		#else
1052	<
1052	>
1053		if (do_stress) then
1054		tau = tau_Temp
1055		virial = virial_Temp
1056		endif
1057	<
1057	>
1058		#endif
1059	<
1059	>
1060		end subroutine do_force_loop
1061	<
1061	>
1062		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1063		eFrame, A, f, t, pot, vpair, fpair)
1064
#	Line 910 | Line 1077 | contains
1077		real ( kind = dp ), intent(inout) :: d(3)
1078		integer :: me_i, me_j
1079
1080	+	integer :: iHash
1081	+
1082		r = sqrt(rijsq)
1083		vpair = 0.0d0
1084		fpair(1:3) = 0.0d0
#	Line 922 | Line 1091 | contains
1091		me_j = atid(j)
1092		#endif
1093
1094	<	!    write(*,*) i, j, me_i, me_j
1095	<
1096	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1097	<
929	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
930	<	PropertyMap(me_j)%is_LennardJones ) then
931	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
932	<	endif
933	<
1094	>	iHash = InteractionHash(me_i, me_j)
1095	>
1096	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1097	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1098		endif
935	–
936	–	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
937	–
938	–	if (PropertyMap(me_i)%is_Electrostatic .and. &
939	–	PropertyMap(me_j)%is_Electrostatic) then
940	–	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
941	–	pot, eFrame, f, t, do_pot)
942	–	endif
943	–
944	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
945	–	if ( PropertyMap(me_i)%is_Dipole .and. &
946	–	PropertyMap(me_j)%is_Dipole) then
947	–	if (FF_uses_RF .and. SIM_uses_RF) then
948	–	call accumulate_rf(i, j, r, eFrame, sw)
949	–	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
950	–	endif
951	–	endif
952	–	endif
953	–	endif
1099
1100	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1101	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	+	pot, eFrame, f, t, do_pot, corrMethod, rcuti)
1103
1104	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1104	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
1105
1106	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1107	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1108	<	pot, A, f, t, do_pot)
1106	>	! CHECK ME (RF needs to know about all electrostatic types)
1107	>	call accumulate_rf(i, j, r, eFrame, sw)
1108	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1109		endif
1110	<
1110	>
1111		endif
1112
1113	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1114	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1115	+	pot, A, f, t, do_pot)
1116	+	endif
1117
1118	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1119	<
1120	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
969	<	PropertyMap(me_j)%is_GayBerne) then
970	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
971	<	pot, A, f, t, do_pot)
972	<	endif
973	<
1118	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1119	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1120	>	pot, A, f, t, do_pot)
1121		endif
1122	+
1123	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1124	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	+	pot, A, f, t, do_pot)
1126	+	endif
1127
1128	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1129	<
1130	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
979	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
980	<	do_pot)
981	<	endif
982	<
1128	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1129	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1130	>	!           pot, A, f, t, do_pot)
1131		endif
1132
1133	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1134	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1135	+	do_pot)
1136	+	endif
1137
1138	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1138	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1139	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1140	>	pot, A, f, t, do_pot)
1141	>	endif
1142
1143	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1144	<	if ( PropertyMap(me_i)%is_Shape .and. &
1145	<	PropertyMap(me_j)%is_Shape ) then
991	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
992	<	pot, A, f, t, do_pot)
993	<	endif
994	<
1143	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1144	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1145	>	pot, A, f, t, do_pot)
1146		endif
1147
1148		end subroutine do_pair
#	Line 999 | Line 1150 | contains
1150		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1151		do_pot, do_stress, eFrame, A, f, t, pot)
1152
1153	<	real( kind = dp ) :: pot, sw
1154	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1155	<	real (kind=dp), dimension(9,nLocal) :: A
1156	<	real (kind=dp), dimension(3,nLocal) :: f
1157	<	real (kind=dp), dimension(3,nLocal) :: t
1007	<
1008	<	logical, intent(inout) :: do_pot, do_stress
1009	<	integer, intent(in) :: i, j
1010	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1011	<	real ( kind = dp )                :: r, rc
1012	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1013	<
1014	<	logical :: is_EAM_i, is_EAM_j
1015	<
1016	<	integer :: me_i, me_j
1017	<
1153	>	real( kind = dp ) :: pot, sw
1154	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1155	>	real (kind=dp), dimension(9,nLocal) :: A
1156	>	real (kind=dp), dimension(3,nLocal) :: f
1157	>	real (kind=dp), dimension(3,nLocal) :: t
1158
1159	+	logical, intent(inout) :: do_pot, do_stress
1160	+	integer, intent(in) :: i, j
1161	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1162	+	real ( kind = dp )                :: r, rc
1163	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1164	+
1165	+	integer :: me_i, me_j, iHash
1166	+
1167		r = sqrt(rijsq)
1020	–	if (SIM_uses_molecular_cutoffs) then
1021	–	rc = sqrt(rcijsq)
1022	–	else
1023	–	rc = r
1024	–	endif
1025	–
1168
1169		#ifdef IS_MPI
1170	<	me_i = atid_row(i)
1171	<	me_j = atid_col(j)
1170	>	me_i = atid_row(i)
1171	>	me_j = atid_col(j)
1172		#else
1173	<	me_i = atid(i)
1174	<	me_j = atid(j)
1173	>	me_i = atid(i)
1174	>	me_j = atid(j)
1175		#endif
1034	–
1035	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1036	–
1037	–	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1038	–	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1039	–
1040	–	endif
1041	–
1042	–	end subroutine do_prepair
1043	–
1044	–
1045	–	subroutine do_preforce(nlocal,pot)
1046	–	integer :: nlocal
1047	–	real( kind = dp ) :: pot
1048	–
1049	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
1050	–	call calc_EAM_preforce_Frho(nlocal,pot)
1051	–	endif
1052	–
1053	–
1054	–	end subroutine do_preforce
1055	–
1056	–
1057	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1058	–
1059	–	real (kind = dp), dimension(3) :: q_i
1060	–	real (kind = dp), dimension(3) :: q_j
1061	–	real ( kind = dp ), intent(out) :: r_sq
1062	–	real( kind = dp ) :: d(3), scaled(3)
1063	–	integer i
1064	–
1065	–	d(1:3) = q_j(1:3) - q_i(1:3)
1066	–
1067	–	! Wrap back into periodic box if necessary
1068	–	if ( SIM_uses_PBC ) then
1069	–
1070	–	if( .not.boxIsOrthorhombic ) then
1071	–	! calc the scaled coordinates.
1072	–
1073	–	scaled = matmul(HmatInv, d)
1074	–
1075	–	! wrap the scaled coordinates
1076	–
1077	–	scaled = scaled  - anint(scaled)
1078	–
1079	–
1080	–	! calc the wrapped real coordinates from the wrapped scaled
1081	–	! coordinates
1082	–
1083	–	d = matmul(Hmat,scaled)
1084	–
1085	–	else
1086	–	! calc the scaled coordinates.
1087	–
1088	–	do i = 1, 3
1089	–	scaled(i) = d(i) * HmatInv(i,i)
1090	–
1091	–	! wrap the scaled coordinates
1092	–
1093	–	scaled(i) = scaled(i) - anint(scaled(i))
1094	–
1095	–	! calc the wrapped real coordinates from the wrapped scaled
1096	–	! coordinates
1097	–
1098	–	d(i) = scaled(i)*Hmat(i,i)
1099	–	enddo
1100	–	endif
1101	–
1102	–	endif
1103	–
1104	–	r_sq = dot_product(d,d)
1105	–
1106	–	end subroutine get_interatomic_vector
1107	–
1108	–	subroutine zero_work_arrays()
1109	–
1110	–	#ifdef IS_MPI
1111	–
1112	–	q_Row = 0.0_dp
1113	–	q_Col = 0.0_dp
1176
1177	<	q_group_Row = 0.0_dp
1178	<	q_group_Col = 0.0_dp
1179	<
1180	<	eFrame_Row = 0.0_dp
1181	<	eFrame_Col = 0.0_dp
1182	<
1183	<	A_Row = 0.0_dp
1184	<	A_Col = 0.0_dp
1185	<
1186	<	f_Row = 0.0_dp
1187	<	f_Col = 0.0_dp
1188	<	f_Temp = 0.0_dp
1189	<
1190	<	t_Row = 0.0_dp
1191	<	t_Col = 0.0_dp
1192	<	t_Temp = 0.0_dp
1193	<
1194	<	pot_Row = 0.0_dp
1195	<	pot_Col = 0.0_dp
1196	<	pot_Temp = 0.0_dp
1197	<
1198	<	rf_Row = 0.0_dp
1199	<	rf_Col = 0.0_dp
1200	<	rf_Temp = 0.0_dp
1201	<
1202	<	#endif
1203	<
1204	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1205	<	call clean_EAM()
1206	<	endif
1207	<
1208	<	rf = 0.0_dp
1209	<	tau_Temp = 0.0_dp
1210	<	virial_Temp = 0.0_dp
1211	<	end subroutine zero_work_arrays
1212	<
1213	<	function skipThisPair(atom1, atom2) result(skip_it)
1214	<	integer, intent(in) :: atom1
1215	<	integer, intent(in), optional :: atom2
1216	<	logical :: skip_it
1217	<	integer :: unique_id_1, unique_id_2
1218	<	integer :: me_i,me_j
1219	<	integer :: i
1220	<
1221	<	skip_it = .false.
1222	<
1223	<	!! there are a number of reasons to skip a pair or a particle
1224	<	!! mostly we do this to exclude atoms who are involved in short
1225	<	!! range interactions (bonds, bends, torsions), but we also need
1226	<	!! to exclude some overcounted interactions that result from
1227	<	!! the parallel decomposition
1228	<
1229	<	#ifdef IS_MPI
1230	<	!! in MPI, we have to look up the unique IDs for each atom
1231	<	unique_id_1 = AtomRowToGlobal(atom1)
1232	<	#else
1233	<	!! in the normal loop, the atom numbers are unique
1234	<	unique_id_1 = atom1
1235	<	#endif
1236	<
1237	<	!! We were called with only one atom, so just check the global exclude
1238	<	!! list for this atom
1239	<	if (.not. present(atom2)) then
1240	<	do i = 1, nExcludes_global
1241	<	if (excludesGlobal(i) == unique_id_1) then
1242	<	skip_it = .true.
1243	<	return
1244	<	end if
1245	<	end do
1246	<	return
1247	<	end if
1248	<
1249	<	#ifdef IS_MPI
1250	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1177	>	iHash = InteractionHash(me_i, me_j)
1178	>
1179	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1180	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1181	>	endif
1182	>
1183	>	end subroutine do_prepair
1184	>
1185	>
1186	>	subroutine do_preforce(nlocal,pot)
1187	>	integer :: nlocal
1188	>	real( kind = dp ) :: pot
1189	>
1190	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1191	>	call calc_EAM_preforce_Frho(nlocal,pot)
1192	>	endif
1193	>
1194	>
1195	>	end subroutine do_preforce
1196	>
1197	>
1198	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1199	>
1200	>	real (kind = dp), dimension(3) :: q_i
1201	>	real (kind = dp), dimension(3) :: q_j
1202	>	real ( kind = dp ), intent(out) :: r_sq
1203	>	real( kind = dp ) :: d(3), scaled(3)
1204	>	integer i
1205	>
1206	>	d(1:3) = q_j(1:3) - q_i(1:3)
1207	>
1208	>	! Wrap back into periodic box if necessary
1209	>	if ( SIM_uses_PBC ) then
1210	>
1211	>	if( .not.boxIsOrthorhombic ) then
1212	>	! calc the scaled coordinates.
1213	>
1214	>	scaled = matmul(HmatInv, d)
1215	>
1216	>	! wrap the scaled coordinates
1217	>
1218	>	scaled = scaled  - anint(scaled)
1219	>
1220	>
1221	>	! calc the wrapped real coordinates from the wrapped scaled
1222	>	! coordinates
1223	>
1224	>	d = matmul(Hmat,scaled)
1225	>
1226	>	else
1227	>	! calc the scaled coordinates.
1228	>
1229	>	do i = 1, 3
1230	>	scaled(i) = d(i) * HmatInv(i,i)
1231	>
1232	>	! wrap the scaled coordinates
1233	>
1234	>	scaled(i) = scaled(i) - anint(scaled(i))
1235	>
1236	>	! calc the wrapped real coordinates from the wrapped scaled
1237	>	! coordinates
1238	>
1239	>	d(i) = scaled(i)*Hmat(i,i)
1240	>	enddo
1241	>	endif
1242	>
1243	>	endif
1244	>
1245	>	r_sq = dot_product(d,d)
1246	>
1247	>	end subroutine get_interatomic_vector
1248	>
1249	>	subroutine zero_work_arrays()
1250	>
1251		#ifdef IS_MPI
1252	<	!! this situation should only arise in MPI simulations
1253	<	if (unique_id_1 == unique_id_2) then
1254	<	skip_it = .true.
1255	<	return
1256	<	end if
1257	<
1258	<	!! this prevents us from doing the pair on multiple processors
1259	<	if (unique_id_1 < unique_id_2) then
1260	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1261	<	skip_it = .true.
1262	<	return
1263	<	endif
1264	<	else
1265	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1266	<	skip_it = .true.
1267	<	return
1268	<	endif
1269	<	endif
1252	>
1253	>	q_Row = 0.0_dp
1254	>	q_Col = 0.0_dp
1255	>
1256	>	q_group_Row = 0.0_dp
1257	>	q_group_Col = 0.0_dp
1258	>
1259	>	eFrame_Row = 0.0_dp
1260	>	eFrame_Col = 0.0_dp
1261	>
1262	>	A_Row = 0.0_dp
1263	>	A_Col = 0.0_dp
1264	>
1265	>	f_Row = 0.0_dp
1266	>	f_Col = 0.0_dp
1267	>	f_Temp = 0.0_dp
1268	>
1269	>	t_Row = 0.0_dp
1270	>	t_Col = 0.0_dp
1271	>	t_Temp = 0.0_dp
1272	>
1273	>	pot_Row = 0.0_dp
1274	>	pot_Col = 0.0_dp
1275	>	pot_Temp = 0.0_dp
1276	>
1277	>	rf_Row = 0.0_dp
1278	>	rf_Col = 0.0_dp
1279	>	rf_Temp = 0.0_dp
1280	>
1281		#endif
1282	<
1283	<	!! the rest of these situations can happen in all simulations:
1284	<	do i = 1, nExcludes_global
1285	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1286	<	(excludesGlobal(i) == unique_id_2)) then
1287	<	skip_it = .true.
1288	<	return
1289	<	endif
1290	<	enddo
1291	<
1292	<	do i = 1, nSkipsForAtom(atom1)
1293	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1294	<	skip_it = .true.
1295	<	return
1296	<	endif
1297	<	end do
1298	<
1299	<	return
1300	<	end function skipThisPair
1301	<
1302	<	function FF_UsesDirectionalAtoms() result(doesit)
1303	<	logical :: doesit
1304	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1305	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1306	<	FF_uses_GayBerne .or. FF_uses_Shapes
1307	<	end function FF_UsesDirectionalAtoms
1308	<
1309	<	function FF_RequiresPrepairCalc() result(doesit)
1310	<	logical :: doesit
1311	<	doesit = FF_uses_EAM
1312	<	end function FF_RequiresPrepairCalc
1313	<
1314	<	function FF_RequiresPostpairCalc() result(doesit)
1315	<	logical :: doesit
1316	<	doesit = FF_uses_RF
1317	<	end function FF_RequiresPostpairCalc
1318	<
1282	>
1283	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1284	>	call clean_EAM()
1285	>	endif
1286	>
1287	>	rf = 0.0_dp
1288	>	tau_Temp = 0.0_dp
1289	>	virial_Temp = 0.0_dp
1290	>	end subroutine zero_work_arrays
1291	>
1292	>	function skipThisPair(atom1, atom2) result(skip_it)
1293	>	integer, intent(in) :: atom1
1294	>	integer, intent(in), optional :: atom2
1295	>	logical :: skip_it
1296	>	integer :: unique_id_1, unique_id_2
1297	>	integer :: me_i,me_j
1298	>	integer :: i
1299	>
1300	>	skip_it = .false.
1301	>
1302	>	!! there are a number of reasons to skip a pair or a particle
1303	>	!! mostly we do this to exclude atoms who are involved in short
1304	>	!! range interactions (bonds, bends, torsions), but we also need
1305	>	!! to exclude some overcounted interactions that result from
1306	>	!! the parallel decomposition
1307	>
1308	>	#ifdef IS_MPI
1309	>	!! in MPI, we have to look up the unique IDs for each atom
1310	>	unique_id_1 = AtomRowToGlobal(atom1)
1311	>	#else
1312	>	!! in the normal loop, the atom numbers are unique
1313	>	unique_id_1 = atom1
1314	>	#endif
1315	>
1316	>	!! We were called with only one atom, so just check the global exclude
1317	>	!! list for this atom
1318	>	if (.not. present(atom2)) then
1319	>	do i = 1, nExcludes_global
1320	>	if (excludesGlobal(i) == unique_id_1) then
1321	>	skip_it = .true.
1322	>	return
1323	>	end if
1324	>	end do
1325	>	return
1326	>	end if
1327	>
1328	>	#ifdef IS_MPI
1329	>	unique_id_2 = AtomColToGlobal(atom2)
1330	>	#else
1331	>	unique_id_2 = atom2
1332	>	#endif
1333	>
1334	>	#ifdef IS_MPI
1335	>	!! this situation should only arise in MPI simulations
1336	>	if (unique_id_1 == unique_id_2) then
1337	>	skip_it = .true.
1338	>	return
1339	>	end if
1340	>
1341	>	!! this prevents us from doing the pair on multiple processors
1342	>	if (unique_id_1 < unique_id_2) then
1343	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1344	>	skip_it = .true.
1345	>	return
1346	>	endif
1347	>	else
1348	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1349	>	skip_it = .true.
1350	>	return
1351	>	endif
1352	>	endif
1353	>	#endif
1354	>
1355	>	!! the rest of these situations can happen in all simulations:
1356	>	do i = 1, nExcludes_global
1357	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1358	>	(excludesGlobal(i) == unique_id_2)) then
1359	>	skip_it = .true.
1360	>	return
1361	>	endif
1362	>	enddo
1363	>
1364	>	do i = 1, nSkipsForAtom(atom1)
1365	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1366	>	skip_it = .true.
1367	>	return
1368	>	endif
1369	>	end do
1370	>
1371	>	return
1372	>	end function skipThisPair
1373	>
1374	>	function FF_UsesDirectionalAtoms() result(doesit)
1375	>	logical :: doesit
1376	>	doesit = FF_uses_DirectionalAtoms
1377	>	end function FF_UsesDirectionalAtoms
1378	>
1379	>	function FF_RequiresPrepairCalc() result(doesit)
1380	>	logical :: doesit
1381	>	doesit = FF_uses_EAM
1382	>	end function FF_RequiresPrepairCalc
1383	>
1384	>	function FF_RequiresPostpairCalc() result(doesit)
1385	>	logical :: doesit
1386	>	doesit = FF_uses_RF
1387	>	if (corrMethod == 3) doesit = .true.
1388	>	end function FF_RequiresPostpairCalc
1389	>
1390		#ifdef PROFILE
1391	<	function getforcetime() result(totalforcetime)
1392	<	real(kind=dp) :: totalforcetime
1393	<	totalforcetime = forcetime
1394	<	end function getforcetime
1391	>	function getforcetime() result(totalforcetime)
1392	>	real(kind=dp) :: totalforcetime
1393	>	totalforcetime = forcetime
1394	>	end function getforcetime
1395		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1396
1397	<	subroutine add_stress_tensor(dpair, fpair)
1398	<
1399	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1400	<
1401	<	! because the d vector is the rj - ri vector, and
1402	<	! because fx, fy, fz are the force on atom i, we need a
1403	<	! negative sign here:
1404	<
1405	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1406	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1407	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1408	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1409	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1410	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1411	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1412	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1413	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1414	<
1415	<	virial_Temp = virial_Temp + &
1416	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1417	<
1418	<	end subroutine add_stress_tensor
1419	<
1397	>	!! This cleans componets of force arrays belonging only to fortran
1398	>
1399	>	subroutine add_stress_tensor(dpair, fpair)
1400	>
1401	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1402	>
1403	>	! because the d vector is the rj - ri vector, and
1404	>	! because fx, fy, fz are the force on atom i, we need a
1405	>	! negative sign here:
1406	>
1407	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1408	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1409	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1410	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1411	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1412	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1413	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1414	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1415	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1416	>
1417	>	virial_Temp = virial_Temp + &
1418	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1419	>
1420	>	end subroutine add_stress_tensor
1421	>
1422		end module doForces

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