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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2129 by chrisfen, Mon Mar 21 20:51:10 2005 UTC vs.
Revision 2281 by gezelter, Thu Sep 1 22:56:20 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.12 2005-03-21 20:51:06 chrisfen Exp $, $Date: 2005-03-21 20:51:06 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $
48	>	!! @version $Id: doForces.F90,v 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $
49
50
51		module doForces
#	Line 73 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78
79	+
80		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81		INTEGER, PARAMETER:: PAIR_LOOP    = 2
82
80	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
83	–	logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>	logical, save :: haveInteractionHash = .false.
87	>	logical, save :: haveGtypeCutoffMap = .false.
88	>	logical, save :: haveRlist = .false.
89	>
90		logical, save :: FF_uses_DirectionalAtoms
87	–	logical, save :: FF_uses_LennardJones
88	–	logical, save :: FF_uses_Electrostatics
89	–	logical, save :: FF_uses_Charges
91		logical, save :: FF_uses_Dipoles
91	–	logical, save :: FF_uses_Quadrupoles
92	–	logical, save :: FF_uses_sticky
92		logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
95	–	logical, save :: FF_uses_Shapes
96	–	logical, save :: FF_uses_FLARB
94		logical, save :: FF_uses_RF
95
96		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
97		logical, save :: SIM_uses_EAM
108	–	logical, save :: SIM_uses_Shapes
109	–	logical, save :: SIM_uses_FLARB
98		logical, save :: SIM_uses_RF
99		logical, save :: SIM_requires_postpair_calc
100		logical, save :: SIM_requires_prepair_calc
101		logical, save :: SIM_uses_PBC
114	–	logical, save :: SIM_uses_molecular_cutoffs
102
103	<	real(kind=dp), save :: rlist, rlistsq
103	>	integer, save :: corrMethod
104
105		public :: init_FF
106	+	public :: setDefaultCutoffs
107		public :: do_force_loop
108	<	public :: setRlistDF
108	>	public :: createInteractionHash
109	>	public :: createGtypeCutoffMap
110	>	public :: getStickyCut
111	>	public :: getStickyPowerCut
112	>	public :: getGayBerneCut
113	>	public :: getEAMCut
114	>	public :: getShapeCut
115
116		#ifdef PROFILE
117		public :: getforcetime
#	Line 125 | Line 119 | module doForces
119		real :: forceTimeInitial, forceTimeFinal
120		integer :: nLoops
121		#endif
122	+
123	+	!! Variables for cutoff mapping and interaction mapping
124	+	! Bit hash to determine pair-pair interactions.
125	+	integer, dimension(:,:), allocatable :: InteractionHash
126	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
128	+	integer, dimension(:), allocatable :: groupToGtype
129	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
130	+	type ::gtypeCutoffs
131	+	real(kind=dp) :: rcut
132	+	real(kind=dp) :: rcutsq
133	+	real(kind=dp) :: rlistsq
134	+	end type gtypeCutoffs
135	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
136
137	<	type :: Properties
138	<	logical :: is_Directional   = .false.
139	<	logical :: is_LennardJones  = .false.
132	<	logical :: is_Electrostatic = .false.
133	<	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	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>
140		contains
141
142	<	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)
142	>	subroutine createInteractionHash(status)
143		integer :: nAtypes
144	<	integer :: status
144	>	integer, intent(out) :: status
145		integer :: i
146	<	logical :: thisProperty
147	<	real (kind=DP) :: thisDPproperty
146	>	integer :: j
147	>	integer :: iHash
148	>	!! Test Types
149	>	logical :: i_is_LJ
150	>	logical :: i_is_Elect
151	>	logical :: i_is_Sticky
152	>	logical :: i_is_StickyP
153	>	logical :: i_is_GB
154	>	logical :: i_is_EAM
155	>	logical :: i_is_Shape
156	>	logical :: j_is_LJ
157	>	logical :: j_is_Elect
158	>	logical :: j_is_Sticky
159	>	logical :: j_is_StickyP
160	>	logical :: j_is_GB
161	>	logical :: j_is_EAM
162	>	logical :: j_is_Shape
163	>	real(kind=dp) :: myRcut
164
165	<	status = 0
165	>	status = 0
166
167	+	if (.not. associated(atypes)) then
168	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
169	+	status = -1
170	+	return
171	+	endif
172	+
173		nAtypes = getSize(atypes)
174	<
174	>
175		if (nAtypes == 0) then
176		status = -1
177		return
178		end if
179	<
180	<	if (.not. allocated(PropertyMap)) then
181	<	allocate(PropertyMap(nAtypes))
179	>
180	>	if (.not. allocated(InteractionHash)) then
181	>	allocate(InteractionHash(nAtypes,nAtypes))
182		endif
183
184	+	if (.not. allocated(atypeMaxCutoff)) then
185	+	allocate(atypeMaxCutoff(nAtypes))
186	+	endif
187	+
188		do i = 1, nAtypes
189	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
190	<	PropertyMap(i)%is_Directional = thisProperty
189	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
190	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
191	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
192	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
193	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
194	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
195	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
196
197	<	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
197	>	do j = i, nAtypes
198
199	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
200	<	PropertyMap(i)%is_Charge = thisProperty
190	<
191	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
192	<	PropertyMap(i)%is_Dipole = thisProperty
199	>	iHash = 0
200	>	myRcut = 0.0_dp
201
202	<	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
203	<	PropertyMap(i)%is_Quadrupole = thisProperty
202	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
203	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
204	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
205	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
206	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
207	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
208	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
209
210	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
211	<	PropertyMap(i)%is_Sticky = thisProperty
210	>	if (i_is_LJ .and. j_is_LJ) then
211	>	iHash = ior(iHash, LJ_PAIR)
212	>	endif
213	>
214	>	if (i_is_Elect .and. j_is_Elect) then
215	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
216	>	endif
217	>
218	>	if (i_is_Sticky .and. j_is_Sticky) then
219	>	iHash = ior(iHash, STICKY_PAIR)
220	>	endif
221
222	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
223	<	PropertyMap(i)%is_GayBerne = thisProperty
222	>	if (i_is_StickyP .and. j_is_StickyP) then
223	>	iHash = ior(iHash, STICKYPOWER_PAIR)
224	>	endif
225
226	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
227	<	PropertyMap(i)%is_EAM = thisProperty
226	>	if (i_is_EAM .and. j_is_EAM) then
227	>	iHash = ior(iHash, EAM_PAIR)
228	>	endif
229
230	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
231	<	PropertyMap(i)%is_Shape = thisProperty
230	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
231	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
232	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
233
234	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
235	<	PropertyMap(i)%is_FLARB = thisProperty
234	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
235	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
236	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
237	>
238	>
239	>	InteractionHash(i,j) = iHash
240	>	InteractionHash(j,i) = iHash
241	>
242	>	end do
243	>
244		end do
245
246	<	havePropertyMap = .true.
246	>	haveInteractionHash = .true.
247	>	end subroutine createInteractionHash
248
249	<	end subroutine createPropertyMap
249	>	subroutine createGtypeCutoffMap(stat)
250
251	+	integer, intent(out), optional :: stat
252	+	logical :: i_is_LJ
253	+	logical :: i_is_Elect
254	+	logical :: i_is_Sticky
255	+	logical :: i_is_StickyP
256	+	logical :: i_is_GB
257	+	logical :: i_is_EAM
258	+	logical :: i_is_Shape
259	+
260	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
263	+	real(kind=dp) :: biggestAtypeCutoff
264	+
265	+	stat = 0
266	+	if (.not. haveInteractionHash) then
267	+	call createInteractionHash(myStatus)
268	+	if (myStatus .ne. 0) then
269	+	write(default_error, *) 'createInteractionHash failed in doForces!'
270	+	stat = -1
271	+	return
272	+	endif
273	+	endif
274	+
275	+	nAtypes = getSize(atypes)
276	+
277	+	do i = 1, nAtypes
278	+	if (SimHasAtype(i)) then
279	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
280	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
281	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
282	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
283	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
284	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
285	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
286	+
287	+	atypeMaxCutoff(i) = 0.0_dp
288	+	if (i_is_LJ) then
289	+	thisRcut = getSigma(i) * 2.5_dp
290	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
291	+	endif
292	+	if (i_is_Elect) then
293	+	thisRcut = defaultRcut
294	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	+	endif
296	+	if (i_is_Sticky) then
297	+	thisRcut = getStickyCut(i)
298	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	+	endif
300	+	if (i_is_StickyP) then
301	+	thisRcut = getStickyPowerCut(i)
302	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	+	endif
304	+	if (i_is_GB) then
305	+	thisRcut = getGayBerneCut(i)
306	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	+	endif
308	+	if (i_is_EAM) then
309	+	thisRcut = getEAMCut(i)
310	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	+	endif
312	+	if (i_is_Shape) then
313	+	thisRcut = getShapeCut(i)
314	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	+	endif
316	+
317	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
318	+	biggestAtypeCutoff = atypeMaxCutoff(i)
319	+	endif
320	+	endif
321	+	enddo
322	+
323	+	nGroupTypes = 0
324	+
325	+	istart = 1
326	+	#ifdef IS_MPI
327	+	iend = nGroupsInRow
328	+	#else
329	+	iend = nGroups
330	+	#endif
331	+
332	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
333	+
334	+	!! first we do a single loop over the cutoff groups to find the
335	+	!! largest cutoff for any atypes present in this group.  We also
336	+	!! create gtypes at this point.
337	+
338	+	tol = 1.0d-6
339	+
340	+	do i = istart, iend
341	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
342	+	groupMaxCutoff(i) = 0.0_dp
343	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
344	+	atom1 = groupListRow(ia)
345	+	#ifdef IS_MPI
346	+	me_i = atid_row(atom1)
347	+	#else
348	+	me_i = atid(atom1)
349	+	#endif
350	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
351	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
352	+	endif
353	+	enddo
354	+	if (nGroupTypes.eq.0) then
355	+	nGroupTypes = nGroupTypes + 1
356	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
357	+	groupToGtype(i) = nGroupTypes
358	+	else
359	+	do g = 1, nGroupTypes
360	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then
361	+	nGroupTypes = nGroupTypes + 1
362	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
363	+	groupToGtype(i) = nGroupTypes
364	+	else
365	+	groupToGtype(i) = g
366	+	endif
367	+	enddo
368	+	endif
369	+	enddo
370	+
371	+	!! allocate the gtypeCutoffMap here.
372	+
373	+	!! then we do a double loop over all the group TYPES to find the cutoff
374	+	!! map between groups of two types
375	+
376	+	do i = 1, nGroupTypes
377	+	do j = 1, nGroupTypes
378	+
379	+	select case(cutoffPolicy)
380	+	case(TRADITIONAL_CUTOFF_POLICY)
381	+	thisRcut = maxval(gtypeMaxCutoff)
382	+	case(MIX_CUTOFF_POLICY)
383	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
384	+	case(MAX_CUTOFF_POLICY)
385	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
386	+	case default
387	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
388	+	return
389	+	end select
390	+	gtypeCutoffMap(i,j)%rcut = thisRcut
391	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
392	+	skin = defaultRlist - defaultRcut
393	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
394	+	enddo
395	+	enddo
396	+
397	+	haveGtypeCutoffMap = .true.
398	+	end subroutine createGtypeCutoffMap
399	+
400	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
401	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
402	+	integer, intent(in) :: cutPolicy
403	+
404	+	defaultRcut = defRcut
405	+	defaultRsw = defRsw
406	+	defaultRlist = defRlist
407	+	cutoffPolicy = cutPolicy
408	+	end subroutine setDefaultCutoffs
409	+
410	+	subroutine setCutoffPolicy(cutPolicy)
411	+
412	+	integer, intent(in) :: cutPolicy
413	+	cutoffPolicy = cutPolicy
414	+	call createGtypeCutoffMap()
415	+
416	+	end subroutine setCutoffPolicy
417	+
418	+
419		subroutine setSimVariables()
420		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()
421		SIM_uses_EAM = SimUsesEAM()
226	–	SIM_uses_Shapes = SimUsesShapes()
227	–	SIM_uses_FLARB = SimUsesFLARB()
422		SIM_uses_RF = SimUsesRF()
423		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
424		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 241 | Line 435 | contains
435		integer :: myStatus
436
437		error = 0
244	–
245	–	if (.not. havePropertyMap) then
438
439	<	myStatus = 0
439	>	if (.not. haveInteractionHash) then
440	>	myStatus = 0
441	>	call createInteractionHash(myStatus)
442	>	if (myStatus .ne. 0) then
443	>	write(default_error, *) 'createInteractionHash failed in doForces!'
444	>	error = -1
445	>	return
446	>	endif
447	>	endif
448
449	<	call createPropertyMap(myStatus)
450	<
449	>	if (.not. haveGtypeCutoffMap) then
450	>	myStatus = 0
451	>	call createGtypeCutoffMap(myStatus)
452		if (myStatus .ne. 0) then
453	<	write(default_error, *) 'createPropertyMap failed in doForces!'
453	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
454		error = -1
455		return
456		endif
#	Line 286 | Line 487 | contains
487		#endif
488		return
489		end subroutine doReadyCheck
289	–
490
291	–	subroutine init_FF(use_RF_c, thisStat)
491
492	<	logical, intent(in) :: use_RF_c
492	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
493
494	+	logical, intent(in) :: use_RF
495	+	logical, intent(in) :: use_UW
496	+	logical, intent(in) :: use_DW
497		integer, intent(out) :: thisStat
498		integer :: my_status, nMatches
499	+	integer :: corrMethod
500		integer, pointer :: MatchList(:) => null()
501		real(kind=dp) :: rcut, rrf, rt, dielect
502
#	Line 301 | Line 504 | contains
504		thisStat = 0
505
506		!! Fortran's version of a cast:
507	<	FF_uses_RF = use_RF_c
507	>	FF_uses_RF = use_RF
508	>
509	>	!! set the electrostatic correction method
510	>	if (use_UW) then
511	>	corrMethod = 1
512	>	elseif (use_DW) then
513	>	corrMethod = 2
514	>	else
515	>	corrMethod = 0
516	>	endif
517
518		!! init_FF is called *after* all of the atom types have been
519		!! defined in atype_module using the new_atype subroutine.
520		!!
521		!! this will scan through the known atypes and figure out what
522		!! interactions are used by the force field.
523	<
523	>
524		FF_uses_DirectionalAtoms = .false.
313	–	FF_uses_LennardJones = .false.
314	–	FF_uses_Electrostatics = .false.
315	–	FF_uses_Charges = .false.
525		FF_uses_Dipoles = .false.
317	–	FF_uses_Sticky = .false.
526		FF_uses_GayBerne = .false.
527		FF_uses_EAM = .false.
528	<	FF_uses_Shapes = .false.
321	<	FF_uses_FLARB = .false.
322	<
528	>
529		call getMatchingElementList(atypes, "is_Directional", .true., &
530		nMatches, MatchList)
531		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
532
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	–
533		call getMatchingElementList(atypes, "is_Dipole", .true., &
534		nMatches, MatchList)
535	<	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
535	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
536
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	–
537		call getMatchingElementList(atypes, "is_GayBerne", .true., &
538		nMatches, MatchList)
539	<	if (nMatches .gt. 0) then
540	<	FF_uses_GayBerne = .true.
371	<	FF_uses_DirectionalAtoms = .true.
372	<	endif
373	<
539	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
540	>
541		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
542		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
543
384	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
385	–	nMatches, MatchList)
386	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
544
388	–	!! Assume sanity (for the sake of argument)
545		haveSaneForceField = .true.
546	<
546	>
547		!! check to make sure the FF_uses_RF setting makes sense
548	<
549	<	if (FF_uses_dipoles) then
548	>
549	>	if (FF_uses_Dipoles) then
550		if (FF_uses_RF) then
551		dielect = getDielect()
552		call initialize_rf(dielect)
#	Line 402 | Line 558 | contains
558		haveSaneForceField = .false.
559		return
560		endif
561	<	endif
561	>	endif
562
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
416	–
563		if (FF_uses_EAM) then
564	<	call init_EAM_FF(my_status)
564	>	call init_EAM_FF(my_status)
565		if (my_status /= 0) then
566		write(default_error, *) "init_EAM_FF returned a bad status"
567		thisStat = -1
#	Line 433 | Line 579 | contains
579		endif
580		endif
581
436	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
437	–	endif
438	–
582		if (.not. haveNeighborList) then
583		!! Create neighbor lists
584		call expandNeighborList(nLocal, my_status)
#	Line 445 | Line 588 | contains
588		return
589		endif
590		haveNeighborList = .true.
591	<	endif
592	<
591	>	endif
592	>
593		end subroutine init_FF
451	–
594
595	+
596		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
597		!------------------------------------------------------------->
598		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 499 | Line 642 | contains
642		integer :: localError
643		integer :: propPack_i, propPack_j
644		integer :: loopStart, loopEnd, loop
645	<
645	>	integer :: iHash
646		real(kind=dp) :: listSkin = 1.0
647	<
647	>
648		!! initialize local variables
649	<
649	>
650		#ifdef IS_MPI
651		pot_local = 0.0_dp
652		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 513 | Line 656 | contains
656		#else
657		natoms = nlocal
658		#endif
659	<
659	>
660		call doReadyCheck(localError)
661		if ( localError .ne. 0 ) then
662		call handleError("do_force_loop", "Not Initialized")
#	Line 521 | Line 664 | contains
664		return
665		end if
666		call zero_work_arrays()
667	<
667	>
668		do_pot = do_pot_c
669		do_stress = do_stress_c
670	<
670	>
671		! Gather all information needed by all force loops:
672	<
672	>
673		#ifdef IS_MPI
674	<
674	>
675		call gather(q, q_Row, plan_atom_row_3d)
676		call gather(q, q_Col, plan_atom_col_3d)
677
678		call gather(q_group, q_group_Row, plan_group_row_3d)
679		call gather(q_group, q_group_Col, plan_group_col_3d)
680	<
680	>
681		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
682		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
683		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
684	<
684	>
685		call gather(A, A_Row, plan_atom_row_rotation)
686		call gather(A, A_Col, plan_atom_col_rotation)
687		endif
688	<
688	>
689		#endif
690	<
690	>
691		!! Begin force loop timing:
692		#ifdef PROFILE
693		call cpu_time(forceTimeInitial)
694		nloops = nloops + 1
695		#endif
696	<
696	>
697		loopEnd = PAIR_LOOP
698		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
699		loopStart = PREPAIR_LOOP
#	Line 565 | Line 708 | contains
708		if (loop .eq. loopStart) then
709		#ifdef IS_MPI
710		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
711	<	update_nlist)
711	>	update_nlist)
712		#else
713		call checkNeighborList(nGroups, q_group, listSkin, &
714	<	update_nlist)
714	>	update_nlist)
715		#endif
716		endif
717	<
717	>
718		if (update_nlist) then
719		!! save current configuration and construct neighbor list
720		#ifdef IS_MPI
#	Line 582 | Line 725 | contains
725		neighborListSize = size(list)
726		nlist = 0
727		endif
728	<
728	>
729		istart = 1
730		#ifdef IS_MPI
731		iend = nGroupsInRow
#	Line 592 | Line 735 | contains
735		outer: do i = istart, iend
736
737		if (update_nlist) point(i) = nlist + 1
738	<
738	>
739		n_in_i = groupStartRow(i+1) - groupStartRow(i)
740	<
740	>
741		if (update_nlist) then
742		#ifdef IS_MPI
743		jstart = 1
#	Line 609 | Line 752 | contains
752		! make sure group i has neighbors
753		if (jstart .gt. jend) cycle outer
754		endif
755	<
755	>
756		do jnab = jstart, jend
757		if (update_nlist) then
758		j = jnab
#	Line 618 | Line 761 | contains
761		endif
762
763		#ifdef IS_MPI
764	+	me_j = atid_col(j)
765		call get_interatomic_vector(q_group_Row(:,i), &
766		q_group_Col(:,j), d_grp, rgrpsq)
767		#else
768	+	me_j = atid(j)
769		call get_interatomic_vector(q_group(:,i), &
770		q_group(:,j), d_grp, rgrpsq)
771		#endif
772
773	<	if (rgrpsq < rlistsq) then
773	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
774		if (update_nlist) then
775		nlist = nlist + 1
776	<
776	>
777		if (nlist > neighborListSize) then
778		#ifdef IS_MPI
779		call expandNeighborList(nGroupsInRow, listerror)
#	Line 642 | Line 787 | contains
787		end if
788		neighborListSize = size(list)
789		endif
790	<
790	>
791		list(nlist) = j
792		endif
793	<
793	>
794		if (loop .eq. PAIR_LOOP) then
795		vij = 0.0d0
796		fij(1:3) = 0.0d0
797		endif
798	<
798	>
799		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
800		in_switching_region)
801	<
801	>
802		n_in_j = groupStartCol(j+1) - groupStartCol(j)
803	<
803	>
804		do ia = groupStartRow(i), groupStartRow(i+1)-1
805	<
805	>
806		atom1 = groupListRow(ia)
807	<
807	>
808		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
809	<
809	>
810		atom2 = groupListCol(jb)
811	<
811	>
812		if (skipThisPair(atom1, atom2)) cycle inner
813
814		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 705 | Line 850 | contains
850		endif
851		enddo inner
852		enddo
853	<
853	>
854		if (loop .eq. PAIR_LOOP) then
855		if (in_switching_region) then
856		swderiv = vij*dswdr/rgrp
857		fij(1) = fij(1) + swderiv*d_grp(1)
858		fij(2) = fij(2) + swderiv*d_grp(2)
859		fij(3) = fij(3) + swderiv*d_grp(3)
860	<
860	>
861		do ia=groupStartRow(i), groupStartRow(i+1)-1
862		atom1=groupListRow(ia)
863		mf = mfactRow(atom1)
#	Line 726 | Line 871 | contains
871		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
872		#endif
873		enddo
874	<
874	>
875		do jb=groupStartCol(j), groupStartCol(j+1)-1
876		atom2=groupListCol(jb)
877		mf = mfactCol(atom2)
#	Line 741 | Line 886 | contains
886		#endif
887		enddo
888		endif
889	<
889	>
890		if (do_stress) call add_stress_tensor(d_grp, fij)
891		endif
892		end if
893		enddo
894		enddo outer
895	<
895	>
896		if (update_nlist) then
897		#ifdef IS_MPI
898		point(nGroupsInRow + 1) = nlist + 1
#	Line 761 | Line 906 | contains
906		update_nlist = .false.
907		endif
908		endif
909	<
909	>
910		if (loop .eq. PREPAIR_LOOP) then
911		call do_preforce(nlocal, pot)
912		endif
913	<
913	>
914		enddo
915	<
915	>
916		!! Do timing
917		#ifdef PROFILE
918		call cpu_time(forceTimeFinal)
919		forceTime = forceTime + forceTimeFinal - forceTimeInitial
920		#endif
921	<
921	>
922		#ifdef IS_MPI
923		!!distribute forces
924	<
924	>
925		f_temp = 0.0_dp
926		call scatter(f_Row,f_temp,plan_atom_row_3d)
927		do i = 1,nlocal
928		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
929		end do
930	<
930	>
931		f_temp = 0.0_dp
932		call scatter(f_Col,f_temp,plan_atom_col_3d)
933		do i = 1,nlocal
934		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
935		end do
936	<
936	>
937		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
938		t_temp = 0.0_dp
939		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 797 | Line 942 | contains
942		end do
943		t_temp = 0.0_dp
944		call scatter(t_Col,t_temp,plan_atom_col_3d)
945	<
945	>
946		do i = 1,nlocal
947		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
948		end do
949		endif
950	<
950	>
951		if (do_pot) then
952		! scatter/gather pot_row into the members of my column
953		call scatter(pot_Row, pot_Temp, plan_atom_row)
954	<
954	>
955		! scatter/gather pot_local into all other procs
956		! add resultant to get total pot
957		do i = 1, nlocal
958		pot_local = pot_local + pot_Temp(i)
959		enddo
960	<
960	>
961		pot_Temp = 0.0_DP
962	<
962	>
963		call scatter(pot_Col, pot_Temp, plan_atom_col)
964		do i = 1, nlocal
965		pot_local = pot_local + pot_Temp(i)
966		enddo
967	<
967	>
968		endif
969		#endif
970	<
970	>
971		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
972	<
972	>
973		if (FF_uses_RF .and. SIM_uses_RF) then
974	<
974	>
975		#ifdef IS_MPI
976		call scatter(rf_Row,rf,plan_atom_row_3d)
977		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 834 | Line 979 | contains
979		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
980		end do
981		#endif
982	<
982	>
983		do i = 1, nLocal
984	<
984	>
985		rfpot = 0.0_DP
986		#ifdef IS_MPI
987		me_i = atid_row(i)
988		#else
989		me_i = atid(i)
990		#endif
991	+	iHash = InteractionHash(me_i,me_j)
992
993	<	if (PropertyMap(me_i)%is_Dipole) then
994	<
993	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
994	>
995		mu_i = getDipoleMoment(me_i)
996	<
996	>
997		!! The reaction field needs to include a self contribution
998		!! to the field:
999		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 858 | Line 1004 | contains
1004		pot_local = pot_local + rfpot
1005		#else
1006		pot = pot + rfpot
1007	<
1007	>
1008		#endif
1009	<	endif
1009	>	endif
1010		enddo
1011		endif
1012		endif
1013	<
1014	<
1013	>
1014	>
1015		#ifdef IS_MPI
1016	<
1016	>
1017		if (do_pot) then
1018		pot = pot + pot_local
1019		!! we assume the c code will do the allreduce to get the total potential
1020		!! we could do it right here if we needed to...
1021		endif
1022	<
1022	>
1023		if (do_stress) then
1024		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1025		mpi_comm_world,mpi_err)
1026		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1027		mpi_comm_world,mpi_err)
1028		endif
1029	<
1029	>
1030		#else
1031	<
1031	>
1032		if (do_stress) then
1033		tau = tau_Temp
1034		virial = virial_Temp
1035		endif
1036	<
1036	>
1037		#endif
1038	<
1038	>
1039		end subroutine do_force_loop
1040	<
1040	>
1041		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1042		eFrame, A, f, t, pot, vpair, fpair)
1043
#	Line 908 | Line 1054 | contains
1054		real ( kind = dp ), intent(inout) :: rijsq
1055		real ( kind = dp )                :: r
1056		real ( kind = dp ), intent(inout) :: d(3)
1057	+	real ( kind = dp ) :: ebalance
1058		integer :: me_i, me_j
1059
1060	+	integer :: iHash
1061	+
1062		r = sqrt(rijsq)
1063		vpair = 0.0d0
1064		fpair(1:3) = 0.0d0
#	Line 922 | Line 1071 | contains
1071		me_j = atid(j)
1072		#endif
1073
1074	<	!    write(*,*) i, j, me_i, me_j
1075	<
1076	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1077	<
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	<
1074	>	iHash = InteractionHash(me_i, me_j)
1075	>
1076	>	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1077	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1078		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
1079
1080	+	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1081	+	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1082	+	pot, eFrame, f, t, do_pot, corrMethod)
1083
1084	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1084	>	if (FF_uses_RF .and. SIM_uses_RF) then
1085
1086	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1087	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1088	<	pot, A, f, t, do_pot)
1086	>	! CHECK ME (RF needs to know about all electrostatic types)
1087	>	call accumulate_rf(i, j, r, eFrame, sw)
1088	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1089		endif
1090	<
1090	>
1091		endif
1092
1093	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1094	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1095	+	pot, A, f, t, do_pot)
1096	+	endif
1097
1098	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1099	<
1100	<	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	<
1098	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1099	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1100	>	pot, A, f, t, do_pot)
1101		endif
1102	+
1103	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1104	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1105	+	pot, A, f, t, do_pot)
1106	+	endif
1107
1108	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1109	<
1110	<	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	<
1108	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1109	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1110	>	!           pot, A, f, t, do_pot)
1111		endif
1112
1113	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1114	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1115	+	do_pot)
1116	+	endif
1117
1118	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1118	>	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1119	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1120	>	pot, A, f, t, do_pot)
1121	>	endif
1122
1123	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1124	<	if ( PropertyMap(me_i)%is_Shape .and. &
1125	<	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	<
1123	>	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1124	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	>	pot, A, f, t, do_pot)
1126		endif
1127
1128		end subroutine do_pair
#	Line 999 | Line 1130 | contains
1130		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1131		do_pot, do_stress, eFrame, A, f, t, pot)
1132
1133	<	real( kind = dp ) :: pot, sw
1134	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1135	<	real (kind=dp), dimension(9,nLocal) :: A
1136	<	real (kind=dp), dimension(3,nLocal) :: f
1137	<	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	<
1133	>	real( kind = dp ) :: pot, sw
1134	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1135	>	real (kind=dp), dimension(9,nLocal) :: A
1136	>	real (kind=dp), dimension(3,nLocal) :: f
1137	>	real (kind=dp), dimension(3,nLocal) :: t
1138
1139	<	r = sqrt(rijsq)
1140	<	if (SIM_uses_molecular_cutoffs) then
1141	<	rc = sqrt(rcijsq)
1142	<	else
1143	<	rc = r
1024	<	endif
1025	<
1139	>	logical, intent(inout) :: do_pot, do_stress
1140	>	integer, intent(in) :: i, j
1141	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1142	>	real ( kind = dp )                :: r, rc
1143	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1144
1145	+	integer :: me_i, me_j, iHash
1146	+
1147		#ifdef IS_MPI
1148	<	me_i = atid_row(i)
1149	<	me_j = atid_col(j)
1148	>	me_i = atid_row(i)
1149	>	me_j = atid_col(j)
1150		#else
1151	<	me_i = atid(i)
1152	<	me_j = atid(j)
1151	>	me_i = atid(i)
1152	>	me_j = atid(j)
1153		#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
1154
1155	<	q_group_Row = 0.0_dp
1156	<	q_group_Col = 0.0_dp
1157	<
1158	<	eFrame_Row = 0.0_dp
1159	<	eFrame_Col = 0.0_dp
1160	<
1161	<	A_Row = 0.0_dp
1162	<	A_Col = 0.0_dp
1163	<
1164	<	f_Row = 0.0_dp
1165	<	f_Col = 0.0_dp
1166	<	f_Temp = 0.0_dp
1167	<
1168	<	t_Row = 0.0_dp
1169	<	t_Col = 0.0_dp
1170	<	t_Temp = 0.0_dp
1171	<
1172	<	pot_Row = 0.0_dp
1173	<	pot_Col = 0.0_dp
1174	<	pot_Temp = 0.0_dp
1175	<
1176	<	rf_Row = 0.0_dp
1177	<	rf_Col = 0.0_dp
1178	<	rf_Temp = 0.0_dp
1179	<
1180	<	#endif
1181	<
1182	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1183	<	call clean_EAM()
1184	<	endif
1185	<
1186	<	rf = 0.0_dp
1187	<	tau_Temp = 0.0_dp
1188	<	virial_Temp = 0.0_dp
1189	<	end subroutine zero_work_arrays
1190	<
1191	<	function skipThisPair(atom1, atom2) result(skip_it)
1192	<	integer, intent(in) :: atom1
1193	<	integer, intent(in), optional :: atom2
1194	<	logical :: skip_it
1195	<	integer :: unique_id_1, unique_id_2
1196	<	integer :: me_i,me_j
1197	<	integer :: i
1198	<
1199	<	skip_it = .false.
1200	<
1201	<	!! there are a number of reasons to skip a pair or a particle
1202	<	!! mostly we do this to exclude atoms who are involved in short
1203	<	!! range interactions (bonds, bends, torsions), but we also need
1204	<	!! to exclude some overcounted interactions that result from
1205	<	!! the parallel decomposition
1206	<
1207	<	#ifdef IS_MPI
1208	<	!! in MPI, we have to look up the unique IDs for each atom
1209	<	unique_id_1 = AtomRowToGlobal(atom1)
1210	<	#else
1211	<	!! in the normal loop, the atom numbers are unique
1212	<	unique_id_1 = atom1
1213	<	#endif
1214	<
1215	<	!! We were called with only one atom, so just check the global exclude
1216	<	!! list for this atom
1217	<	if (.not. present(atom2)) then
1218	<	do i = 1, nExcludes_global
1219	<	if (excludesGlobal(i) == unique_id_1) then
1220	<	skip_it = .true.
1221	<	return
1222	<	end if
1223	<	end do
1224	<	return
1225	<	end if
1226	<
1227	<	#ifdef IS_MPI
1228	<	unique_id_2 = AtomColToGlobal(atom2)
1189	<	#else
1190	<	unique_id_2 = atom2
1191	<	#endif
1192	<
1155	>	iHash = InteractionHash(me_i, me_j)
1156	>
1157	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1158	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1159	>	endif
1160	>
1161	>	end subroutine do_prepair
1162	>
1163	>
1164	>	subroutine do_preforce(nlocal,pot)
1165	>	integer :: nlocal
1166	>	real( kind = dp ) :: pot
1167	>
1168	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1169	>	call calc_EAM_preforce_Frho(nlocal,pot)
1170	>	endif
1171	>
1172	>
1173	>	end subroutine do_preforce
1174	>
1175	>
1176	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1177	>
1178	>	real (kind = dp), dimension(3) :: q_i
1179	>	real (kind = dp), dimension(3) :: q_j
1180	>	real ( kind = dp ), intent(out) :: r_sq
1181	>	real( kind = dp ) :: d(3), scaled(3)
1182	>	integer i
1183	>
1184	>	d(1:3) = q_j(1:3) - q_i(1:3)
1185	>
1186	>	! Wrap back into periodic box if necessary
1187	>	if ( SIM_uses_PBC ) then
1188	>
1189	>	if( .not.boxIsOrthorhombic ) then
1190	>	! calc the scaled coordinates.
1191	>
1192	>	scaled = matmul(HmatInv, d)
1193	>
1194	>	! wrap the scaled coordinates
1195	>
1196	>	scaled = scaled  - anint(scaled)
1197	>
1198	>
1199	>	! calc the wrapped real coordinates from the wrapped scaled
1200	>	! coordinates
1201	>
1202	>	d = matmul(Hmat,scaled)
1203	>
1204	>	else
1205	>	! calc the scaled coordinates.
1206	>
1207	>	do i = 1, 3
1208	>	scaled(i) = d(i) * HmatInv(i,i)
1209	>
1210	>	! wrap the scaled coordinates
1211	>
1212	>	scaled(i) = scaled(i) - anint(scaled(i))
1213	>
1214	>	! calc the wrapped real coordinates from the wrapped scaled
1215	>	! coordinates
1216	>
1217	>	d(i) = scaled(i)*Hmat(i,i)
1218	>	enddo
1219	>	endif
1220	>
1221	>	endif
1222	>
1223	>	r_sq = dot_product(d,d)
1224	>
1225	>	end subroutine get_interatomic_vector
1226	>
1227	>	subroutine zero_work_arrays()
1228	>
1229		#ifdef IS_MPI
1230	<	!! this situation should only arise in MPI simulations
1231	<	if (unique_id_1 == unique_id_2) then
1232	<	skip_it = .true.
1233	<	return
1234	<	end if
1235	<
1236	<	!! this prevents us from doing the pair on multiple processors
1237	<	if (unique_id_1 < unique_id_2) then
1238	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1239	<	skip_it = .true.
1240	<	return
1241	<	endif
1242	<	else
1243	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1244	<	skip_it = .true.
1245	<	return
1246	<	endif
1247	<	endif
1230	>
1231	>	q_Row = 0.0_dp
1232	>	q_Col = 0.0_dp
1233	>
1234	>	q_group_Row = 0.0_dp
1235	>	q_group_Col = 0.0_dp
1236	>
1237	>	eFrame_Row = 0.0_dp
1238	>	eFrame_Col = 0.0_dp
1239	>
1240	>	A_Row = 0.0_dp
1241	>	A_Col = 0.0_dp
1242	>
1243	>	f_Row = 0.0_dp
1244	>	f_Col = 0.0_dp
1245	>	f_Temp = 0.0_dp
1246	>
1247	>	t_Row = 0.0_dp
1248	>	t_Col = 0.0_dp
1249	>	t_Temp = 0.0_dp
1250	>
1251	>	pot_Row = 0.0_dp
1252	>	pot_Col = 0.0_dp
1253	>	pot_Temp = 0.0_dp
1254	>
1255	>	rf_Row = 0.0_dp
1256	>	rf_Col = 0.0_dp
1257	>	rf_Temp = 0.0_dp
1258	>
1259		#endif
1260	<
1261	<	!! the rest of these situations can happen in all simulations:
1262	<	do i = 1, nExcludes_global
1263	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1264	<	(excludesGlobal(i) == unique_id_2)) then
1265	<	skip_it = .true.
1266	<	return
1267	<	endif
1268	<	enddo
1269	<
1270	<	do i = 1, nSkipsForAtom(atom1)
1271	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1272	<	skip_it = .true.
1273	<	return
1274	<	endif
1275	<	end do
1276	<
1277	<	return
1278	<	end function skipThisPair
1279	<
1280	<	function FF_UsesDirectionalAtoms() result(doesit)
1281	<	logical :: doesit
1282	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1283	<	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1284	<	FF_uses_GayBerne .or. FF_uses_Shapes
1285	<	end function FF_UsesDirectionalAtoms
1286	<
1287	<	function FF_RequiresPrepairCalc() result(doesit)
1288	<	logical :: doesit
1289	<	doesit = FF_uses_EAM
1290	<	end function FF_RequiresPrepairCalc
1291	<
1292	<	function FF_RequiresPostpairCalc() result(doesit)
1293	<	logical :: doesit
1294	<	doesit = FF_uses_RF
1295	<	end function FF_RequiresPostpairCalc
1296	<
1260	>
1261	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1262	>	call clean_EAM()
1263	>	endif
1264	>
1265	>	rf = 0.0_dp
1266	>	tau_Temp = 0.0_dp
1267	>	virial_Temp = 0.0_dp
1268	>	end subroutine zero_work_arrays
1269	>
1270	>	function skipThisPair(atom1, atom2) result(skip_it)
1271	>	integer, intent(in) :: atom1
1272	>	integer, intent(in), optional :: atom2
1273	>	logical :: skip_it
1274	>	integer :: unique_id_1, unique_id_2
1275	>	integer :: me_i,me_j
1276	>	integer :: i
1277	>
1278	>	skip_it = .false.
1279	>
1280	>	!! there are a number of reasons to skip a pair or a particle
1281	>	!! mostly we do this to exclude atoms who are involved in short
1282	>	!! range interactions (bonds, bends, torsions), but we also need
1283	>	!! to exclude some overcounted interactions that result from
1284	>	!! the parallel decomposition
1285	>
1286	>	#ifdef IS_MPI
1287	>	!! in MPI, we have to look up the unique IDs for each atom
1288	>	unique_id_1 = AtomRowToGlobal(atom1)
1289	>	#else
1290	>	!! in the normal loop, the atom numbers are unique
1291	>	unique_id_1 = atom1
1292	>	#endif
1293	>
1294	>	!! We were called with only one atom, so just check the global exclude
1295	>	!! list for this atom
1296	>	if (.not. present(atom2)) then
1297	>	do i = 1, nExcludes_global
1298	>	if (excludesGlobal(i) == unique_id_1) then
1299	>	skip_it = .true.
1300	>	return
1301	>	end if
1302	>	end do
1303	>	return
1304	>	end if
1305	>
1306	>	#ifdef IS_MPI
1307	>	unique_id_2 = AtomColToGlobal(atom2)
1308	>	#else
1309	>	unique_id_2 = atom2
1310	>	#endif
1311	>
1312	>	#ifdef IS_MPI
1313	>	!! this situation should only arise in MPI simulations
1314	>	if (unique_id_1 == unique_id_2) then
1315	>	skip_it = .true.
1316	>	return
1317	>	end if
1318	>
1319	>	!! this prevents us from doing the pair on multiple processors
1320	>	if (unique_id_1 < unique_id_2) then
1321	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1322	>	skip_it = .true.
1323	>	return
1324	>	endif
1325	>	else
1326	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1327	>	skip_it = .true.
1328	>	return
1329	>	endif
1330	>	endif
1331	>	#endif
1332	>
1333	>	!! the rest of these situations can happen in all simulations:
1334	>	do i = 1, nExcludes_global
1335	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1336	>	(excludesGlobal(i) == unique_id_2)) then
1337	>	skip_it = .true.
1338	>	return
1339	>	endif
1340	>	enddo
1341	>
1342	>	do i = 1, nSkipsForAtom(atom1)
1343	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1344	>	skip_it = .true.
1345	>	return
1346	>	endif
1347	>	end do
1348	>
1349	>	return
1350	>	end function skipThisPair
1351	>
1352	>	function FF_UsesDirectionalAtoms() result(doesit)
1353	>	logical :: doesit
1354	>	doesit = FF_uses_DirectionalAtoms
1355	>	end function FF_UsesDirectionalAtoms
1356	>
1357	>	function FF_RequiresPrepairCalc() result(doesit)
1358	>	logical :: doesit
1359	>	doesit = FF_uses_EAM
1360	>	end function FF_RequiresPrepairCalc
1361	>
1362	>	function FF_RequiresPostpairCalc() result(doesit)
1363	>	logical :: doesit
1364	>	doesit = FF_uses_RF
1365	>	end function FF_RequiresPostpairCalc
1366	>
1367		#ifdef PROFILE
1368	<	function getforcetime() result(totalforcetime)
1369	<	real(kind=dp) :: totalforcetime
1370	<	totalforcetime = forcetime
1371	<	end function getforcetime
1368	>	function getforcetime() result(totalforcetime)
1369	>	real(kind=dp) :: totalforcetime
1370	>	totalforcetime = forcetime
1371	>	end function getforcetime
1372		#endif
1256	–
1257	–	!! This cleans componets of force arrays belonging only to fortran
1373
1374	<	subroutine add_stress_tensor(dpair, fpair)
1375	<
1376	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1377	<
1378	<	! because the d vector is the rj - ri vector, and
1379	<	! because fx, fy, fz are the force on atom i, we need a
1380	<	! negative sign here:
1381	<
1382	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1383	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1384	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1385	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1386	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1387	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1388	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1389	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1390	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1391	<
1392	<	virial_Temp = virial_Temp + &
1393	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1394	<
1395	<	end subroutine add_stress_tensor
1396	<
1374	>	!! This cleans componets of force arrays belonging only to fortran
1375	>
1376	>	subroutine add_stress_tensor(dpair, fpair)
1377	>
1378	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1379	>
1380	>	! because the d vector is the rj - ri vector, and
1381	>	! because fx, fy, fz are the force on atom i, we need a
1382	>	! negative sign here:
1383	>
1384	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1385	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1386	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1387	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1388	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1389	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1390	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1391	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1392	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1393	>
1394	>	virial_Temp = virial_Temp + &
1395	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1396	>
1397	>	end subroutine add_stress_tensor
1398	>
1399		end module doForces

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