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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1634 by gezelter, Fri Oct 22 21:21:02 2004 UTC vs.
Revision 2310 by chrisfen, Mon Sep 19 23:21:46 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.3 2004-10-22 21:20:53 gezelter Exp $, $Date: 2004-10-22 21:20:53 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $
48	>	!! @version $Id: doForces.F90,v 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
61	<	use charge_charge
20	<	use reaction_field
59	>	use sticky
60	>	use electrostatic_module
61	>	use reaction_field_module
62		use gb_pair
63	+	use shapes
64		use vector_class
65		use eam
66		use status
#	Line 31 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
38	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
41	–	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
92	<	logical, save :: FF_uses_LennardJones
46	<	logical, save :: FF_uses_Electrostatic
47	<	logical, save :: FF_uses_charges
48	<	logical, save :: FF_uses_dipoles
49	<	logical, save :: FF_uses_sticky
92	>	logical, save :: FF_uses_Dipoles
93		logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
52	–	logical, save :: FF_uses_Shapes
53	–	logical, save :: FF_uses_FLARB
54	–	logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
57	–	logical, save :: SIM_uses_LennardJones
58	–	logical, save :: SIM_uses_Electrostatics
59	–	logical, save :: SIM_uses_Charges
60	–	logical, save :: SIM_uses_Dipoles
61	–	logical, save :: SIM_uses_Sticky
62	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
64	–	logical, save :: SIM_uses_Shapes
65	–	logical, save :: SIM_uses_FLARB
66	–	logical, save :: SIM_uses_RF
98		logical, save :: SIM_requires_postpair_calc
99		logical, save :: SIM_requires_prepair_calc
100		logical, save :: SIM_uses_PBC
70	–	logical, save :: SIM_uses_molecular_cutoffs
101
102	<	real(kind=dp), save :: rlist, rlistsq
102	>	integer, save :: electrostaticSummationMethod
103
104		public :: init_FF
105	+	public :: setDefaultCutoffs
106		public :: do_force_loop
107	<	public :: setRlistDF
107	>	public :: createInteractionHash
108	>	public :: createGtypeCutoffMap
109	>	public :: getStickyCut
110	>	public :: getStickyPowerCut
111	>	public :: getGayBerneCut
112	>	public :: getEAMCut
113	>	public :: getShapeCut
114
115		#ifdef PROFILE
116		public :: getforcetime
#	Line 81 | Line 118 | module doForces
118		real :: forceTimeInitial, forceTimeFinal
119		integer :: nLoops
120		#endif
121	+
122	+	!! Variables for cutoff mapping and interaction mapping
123	+	! Bit hash to determine pair-pair interactions.
124	+	integer, dimension(:,:), allocatable :: InteractionHash
125	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
126	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
127	+	integer, dimension(:), allocatable :: groupToGtype
128	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
129	+	type ::gtypeCutoffs
130	+	real(kind=dp) :: rcut
131	+	real(kind=dp) :: rcutsq
132	+	real(kind=dp) :: rlistsq
133	+	end type gtypeCutoffs
134	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
135
136	<	type :: Properties
137	<	logical :: is_Directional   = .false.
138	<	logical :: is_LennardJones  = .false.
88	<	logical :: is_Electrostatic = .false.
89	<	logical :: is_Charge        = .false.
90	<	logical :: is_Dipole        = .false.
91	<	logical :: is_Sticky        = .false.
92	<	logical :: is_GayBerne      = .false.
93	<	logical :: is_EAM           = .false.
94	<	logical :: is_Shape         = .false.
95	<	logical :: is_FLARB         = .false.
96	<	end type Properties
97	<
98	<	type(Properties), dimension(:),allocatable :: PropertyMap
99	<
136	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
137	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
138	>
139		contains
140
141	<	subroutine setRlistDF( this_rlist )
103	<
104	<	real(kind=dp) :: this_rlist
105	<
106	<	rlist = this_rlist
107	<	rlistsq = rlist * rlist
108	<
109	<	haveRlist = .true.
110	<
111	<	end subroutine setRlistDF
112	<
113	<	subroutine createPropertyMap(status)
141	>	subroutine createInteractionHash(status)
142		integer :: nAtypes
143	<	integer :: status
143	>	integer, intent(out) :: status
144		integer :: i
145	<	logical :: thisProperty
146	<	real (kind=DP) :: thisDPproperty
145	>	integer :: j
146	>	integer :: iHash
147	>	!! Test Types
148	>	logical :: i_is_LJ
149	>	logical :: i_is_Elect
150	>	logical :: i_is_Sticky
151	>	logical :: i_is_StickyP
152	>	logical :: i_is_GB
153	>	logical :: i_is_EAM
154	>	logical :: i_is_Shape
155	>	logical :: j_is_LJ
156	>	logical :: j_is_Elect
157	>	logical :: j_is_Sticky
158	>	logical :: j_is_StickyP
159	>	logical :: j_is_GB
160	>	logical :: j_is_EAM
161	>	logical :: j_is_Shape
162	>	real(kind=dp) :: myRcut
163
164	<	status = 0
164	>	status = 0
165
166	+	if (.not. associated(atypes)) then
167	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
168	+	status = -1
169	+	return
170	+	endif
171	+
172		nAtypes = getSize(atypes)
173	<
173	>
174		if (nAtypes == 0) then
175		status = -1
176		return
177		end if
178	<
179	<	if (.not. allocated(PropertyMap)) then
180	<	allocate(PropertyMap(nAtypes))
178	>
179	>	if (.not. allocated(InteractionHash)) then
180	>	allocate(InteractionHash(nAtypes,nAtypes))
181		endif
182
183	+	if (.not. allocated(atypeMaxCutoff)) then
184	+	allocate(atypeMaxCutoff(nAtypes))
185	+	endif
186	+
187		do i = 1, nAtypes
188	<	call getElementProperty(atypes, i, "is_Directional", thisProperty)
189	<	PropertyMap(i)%is_Directional = thisProperty
188	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
189	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
190	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
191	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
192	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
193	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
194	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
195
196	<	call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
138	<	PropertyMap(i)%is_LennardJones = thisProperty
139	<
140	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
141	<	PropertyMap(i)%is_Electrostatic = thisProperty
196	>	do j = i, nAtypes
197
198	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
199	<	PropertyMap(i)%is_Charge = thisProperty
145	<
146	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
147	<	PropertyMap(i)%is_Dipole = thisProperty
198	>	iHash = 0
199	>	myRcut = 0.0_dp
200
201	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
202	<	PropertyMap(i)%is_Sticky = thisProperty
201	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
202	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
203	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
204	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
205	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
206	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
207	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
208
209	<	call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
210	<	PropertyMap(i)%is_GayBerne = thisProperty
209	>	if (i_is_LJ .and. j_is_LJ) then
210	>	iHash = ior(iHash, LJ_PAIR)
211	>	endif
212	>
213	>	if (i_is_Elect .and. j_is_Elect) then
214	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
215	>	endif
216	>
217	>	if (i_is_Sticky .and. j_is_Sticky) then
218	>	iHash = ior(iHash, STICKY_PAIR)
219	>	endif
220
221	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
222	<	PropertyMap(i)%is_EAM = thisProperty
221	>	if (i_is_StickyP .and. j_is_StickyP) then
222	>	iHash = ior(iHash, STICKYPOWER_PAIR)
223	>	endif
224
225	<	call getElementProperty(atypes, i, "is_Shape", thisProperty)
226	<	PropertyMap(i)%is_Shape = thisProperty
225	>	if (i_is_EAM .and. j_is_EAM) then
226	>	iHash = ior(iHash, EAM_PAIR)
227	>	endif
228
229	<	call getElementProperty(atypes, i, "is_FLARB", thisProperty)
230	<	PropertyMap(i)%is_FLARB = thisProperty
229	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
230	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
231	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
232	>
233	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
234	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
235	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
236	>
237	>
238	>	InteractionHash(i,j) = iHash
239	>	InteractionHash(j,i) = iHash
240	>
241	>	end do
242	>
243		end do
244
245	<	havePropertyMap = .true.
245	>	haveInteractionHash = .true.
246	>	end subroutine createInteractionHash
247
248	<	end subroutine createPropertyMap
248	>	subroutine createGtypeCutoffMap(stat)
249
250	+	integer, intent(out), optional :: stat
251	+	logical :: i_is_LJ
252	+	logical :: i_is_Elect
253	+	logical :: i_is_Sticky
254	+	logical :: i_is_StickyP
255	+	logical :: i_is_GB
256	+	logical :: i_is_EAM
257	+	logical :: i_is_Shape
258	+	logical :: GtypeFound
259	+
260	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262	+	integer :: nGroupsInRow
263	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
264	+	real(kind=dp) :: biggestAtypeCutoff
265	+
266	+	stat = 0
267	+	if (.not. haveInteractionHash) then
268	+	call createInteractionHash(myStatus)
269	+	if (myStatus .ne. 0) then
270	+	write(default_error, *) 'createInteractionHash failed in doForces!'
271	+	stat = -1
272	+	return
273	+	endif
274	+	endif
275	+	#ifdef IS_MPI
276	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
277	+	#endif
278	+	nAtypes = getSize(atypes)
279	+	! Set all of the initial cutoffs to zero.
280	+	atypeMaxCutoff = 0.0_dp
281	+	do i = 1, nAtypes
282	+	if (SimHasAtype(i)) then
283	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
284	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
285	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
286	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
287	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
288	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
289	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
290	+
291	+
292	+	if (i_is_LJ) then
293	+	thisRcut = getSigma(i) * 2.5_dp
294	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295	+	endif
296	+	if (i_is_Elect) then
297	+	thisRcut = defaultRcut
298	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299	+	endif
300	+	if (i_is_Sticky) then
301	+	thisRcut = getStickyCut(i)
302	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303	+	endif
304	+	if (i_is_StickyP) then
305	+	thisRcut = getStickyPowerCut(i)
306	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307	+	endif
308	+	if (i_is_GB) then
309	+	thisRcut = getGayBerneCut(i)
310	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	+	endif
312	+	if (i_is_EAM) then
313	+	thisRcut = getEAMCut(i)
314	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	+	endif
316	+	if (i_is_Shape) then
317	+	thisRcut = getShapeCut(i)
318	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319	+	endif
320	+
321	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
322	+	biggestAtypeCutoff = atypeMaxCutoff(i)
323	+	endif
324	+	endif
325	+	enddo
326	+
327	+	nGroupTypes = 0
328	+
329	+	istart = 1
330	+	#ifdef IS_MPI
331	+	iend = nGroupsInRow
332	+	#else
333	+	iend = nGroups
334	+	#endif
335	+
336	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
337	+	if(.not.allocated(groupToGtype)) then
338	+	allocate(groupToGtype(iend))
339	+	allocate(groupMaxCutoff(iend))
340	+	allocate(gtypeMaxCutoff(iend))
341	+	groupMaxCutoff = 0.0_dp
342	+	gtypeMaxCutoff = 0.0_dp
343	+	endif
344	+	!! first we do a single loop over the cutoff groups to find the
345	+	!! largest cutoff for any atypes present in this group.  We also
346	+	!! create gtypes at this point.
347	+
348	+	tol = 1.0d-6
349	+
350	+	do i = istart, iend
351	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
352	+	groupMaxCutoff(i) = 0.0_dp
353	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
354	+	atom1 = groupListRow(ia)
355	+	#ifdef IS_MPI
356	+	me_i = atid_row(atom1)
357	+	#else
358	+	me_i = atid(atom1)
359	+	#endif
360	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
361	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
362	+	endif
363	+	enddo
364	+
365	+	if (nGroupTypes.eq.0) then
366	+	nGroupTypes = nGroupTypes + 1
367	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
368	+	groupToGtype(i) = nGroupTypes
369	+	else
370	+	GtypeFound = .false.
371	+	do g = 1, nGroupTypes
372	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
373	+	groupToGtype(i) = g
374	+	GtypeFound = .true.
375	+	endif
376	+	enddo
377	+	if (.not.GtypeFound) then
378	+	nGroupTypes = nGroupTypes + 1
379	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
380	+	groupToGtype(i) = nGroupTypes
381	+	endif
382	+	endif
383	+	enddo
384	+
385	+	!! allocate the gtypeCutoffMap here.
386	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
387	+	!! then we do a double loop over all the group TYPES to find the cutoff
388	+	!! map between groups of two types
389	+
390	+	do i = 1, nGroupTypes
391	+	do j = 1, nGroupTypes
392	+
393	+	select case(cutoffPolicy)
394	+	case(TRADITIONAL_CUTOFF_POLICY)
395	+	thisRcut = maxval(gtypeMaxCutoff)
396	+	case(MIX_CUTOFF_POLICY)
397	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
398	+	case(MAX_CUTOFF_POLICY)
399	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
400	+	case default
401	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
402	+	return
403	+	end select
404	+	gtypeCutoffMap(i,j)%rcut = thisRcut
405	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
406	+	skin = defaultRlist - defaultRcut
407	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
408	+
409	+	enddo
410	+	enddo
411	+
412	+	haveGtypeCutoffMap = .true.
413	+	end subroutine createGtypeCutoffMap
414	+
415	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
416	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
417	+	integer, intent(in) :: cutPolicy
418	+
419	+	defaultRcut = defRcut
420	+	defaultRsw = defRsw
421	+	defaultRlist = defRlist
422	+	cutoffPolicy = cutPolicy
423	+	end subroutine setDefaultCutoffs
424	+
425	+	subroutine setCutoffPolicy(cutPolicy)
426	+
427	+	integer, intent(in) :: cutPolicy
428	+	cutoffPolicy = cutPolicy
429	+	call createGtypeCutoffMap()
430	+	end subroutine setCutoffPolicy
431	+
432	+
433		subroutine setSimVariables()
434		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
171	–	SIM_uses_LennardJones = SimUsesLennardJones()
172	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
173	–	SIM_uses_Charges = SimUsesCharges()
174	–	SIM_uses_Dipoles = SimUsesDipoles()
175	–	SIM_uses_Sticky = SimUsesSticky()
176	–	SIM_uses_GayBerne = SimUsesGayBerne()
435		SIM_uses_EAM = SimUsesEAM()
178	–	SIM_uses_Shapes = SimUsesShapes()
179	–	SIM_uses_FLARB = SimUsesFLARB()
180	–	SIM_uses_RF = SimUsesRF()
436		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
437		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
438		SIM_uses_PBC = SimUsesPBC()
#	Line 193 | Line 448 | contains
448		integer :: myStatus
449
450		error = 0
196	–
197	–	if (.not. havePropertyMap) then
451
452	<	myStatus = 0
452	>	if (.not. haveInteractionHash) then
453	>	myStatus = 0
454	>	call createInteractionHash(myStatus)
455	>	if (myStatus .ne. 0) then
456	>	write(default_error, *) 'createInteractionHash failed in doForces!'
457	>	error = -1
458	>	return
459	>	endif
460	>	endif
461
462	<	call createPropertyMap(myStatus)
463	<
462	>	if (.not. haveGtypeCutoffMap) then
463	>	myStatus = 0
464	>	call createGtypeCutoffMap(myStatus)
465		if (myStatus .ne. 0) then
466	<	write(default_error, *) 'createPropertyMap failed in doForces!'
466	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
467		error = -1
468		return
469		endif
#	Line 211 | Line 473 | contains
473		call setSimVariables()
474		endif
475
476	<	if (.not. haveRlist) then
477	<	write(default_error, *) 'rList has not been set in doForces!'
478	<	error = -1
479	<	return
480	<	endif
476	>	!  if (.not. haveRlist) then
477	>	!     write(default_error, *) 'rList has not been set in doForces!'
478	>	!     error = -1
479	>	!     return
480	>	!  endif
481
482		if (.not. haveNeighborList) then
483		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 238 | Line 500 | contains
500		#endif
501		return
502		end subroutine doReadyCheck
241	–
503
243	–	subroutine init_FF(use_RF_c, thisStat)
504
505	<	logical, intent(in) :: use_RF_c
505	>	subroutine init_FF(thisESM, thisStat)
506
507	+	integer, intent(in) :: thisESM
508		integer, intent(out) :: thisStat
509		integer :: my_status, nMatches
510		integer, pointer :: MatchList(:) => null()
#	Line 252 | Line 513 | contains
513		!! assume things are copacetic, unless they aren't
514		thisStat = 0
515
516	<	!! Fortran's version of a cast:
517	<	FF_uses_RF = use_RF_c
257	<
516	>	electrostaticSummationMethod = thisESM
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.
265	–	FF_uses_LennardJones = .false.
266	–	FF_uses_Electrostatic = .false.
267	–	FF_uses_Charges = .false.
525		FF_uses_Dipoles = .false.
269	–	FF_uses_Sticky = .false.
526		FF_uses_GayBerne = .false.
527		FF_uses_EAM = .false.
528	<	FF_uses_Shapes = .false.
273	<	FF_uses_FLARB = .false.
274	<
528	>
529		call getMatchingElementList(atypes, "is_Directional", .true., &
530		nMatches, MatchList)
531		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
532
279	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
280	–	nMatches, MatchList)
281	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
282	–
283	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
284	–	nMatches, MatchList)
285	–	if (nMatches .gt. 0) then
286	–	FF_uses_Electrostatic = .true.
287	–	endif
288	–
289	–	call getMatchingElementList(atypes, "is_Charge", .true., &
290	–	nMatches, MatchList)
291	–	if (nMatches .gt. 0) then
292	–	FF_uses_charges = .true.
293	–	FF_uses_electrostatic = .true.
294	–	endif
295	–
533		call getMatchingElementList(atypes, "is_Dipole", .true., &
534		nMatches, MatchList)
535	<	if (nMatches .gt. 0) then
299	<	FF_uses_dipoles = .true.
300	<	FF_uses_electrostatic = .true.
301	<	FF_uses_DirectionalAtoms = .true.
302	<	endif
535	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
536
304	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
305	–	MatchList)
306	–	if (nMatches .gt. 0) then
307	–	FF_uses_Sticky = .true.
308	–	FF_uses_DirectionalAtoms = .true.
309	–	endif
310	–
537		call getMatchingElementList(atypes, "is_GayBerne", .true., &
538		nMatches, MatchList)
539	<	if (nMatches .gt. 0) then
540	<	FF_uses_GayBerne = .true.
315	<	FF_uses_DirectionalAtoms = .true.
316	<	endif
317	<
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.
320	–
321	–	call getMatchingElementList(atypes, "is_Shape", .true., &
322	–	nMatches, MatchList)
323	–	if (nMatches .gt. 0) then
324	–	FF_uses_Shapes = .true.
325	–	FF_uses_DirectionalAtoms = .true.
326	–	endif
543
328	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
329	–	nMatches, MatchList)
330	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
544
332	–	!! Assume sanity (for the sake of argument)
545		haveSaneForceField = .true.
546	<
547	<	!! check to make sure the FF_uses_RF setting makes sense
548	<
549	<	if (FF_uses_dipoles) then
550	<	if (FF_uses_RF) then
546	>
547	>	!! check to make sure the reaction field setting makes sense
548	>
549	>	if (FF_uses_Dipoles) then
550	>	if (electrostaticSummationMethod == REACTION_FIELD) then
551		dielect = getDielect()
552		call initialize_rf(dielect)
553		endif
554		else
555	<	if (FF_uses_RF) then
555	>	if (electrostaticSummationMethod == REACTION_FIELD) then
556		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
557		thisStat = -1
558		haveSaneForceField = .false.
559		return
560		endif
349	–	endif
350	–
351	–	if (FF_uses_sticky) then
352	–	call check_sticky_FF(my_status)
353	–	if (my_status /= 0) then
354	–	thisStat = -1
355	–	haveSaneForceField = .false.
356	–	return
357	–	end if
561		endif
562
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 376 | Line 579 | contains
579		endif
580		endif
581
379	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
380	–	endif
381	–
582		if (.not. haveNeighborList) then
583		!! Create neighbor lists
584		call expandNeighborList(nLocal, my_status)
#	Line 388 | Line 588 | contains
588		return
589		endif
590		haveNeighborList = .true.
591	<	endif
592	<
591	>	endif
592	>
593		end subroutine init_FF
394	–
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, u_l, f, t, tau, pot, &
598	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
599		do_pot_c, do_stress_c, error)
600		!! Position array provided by C, dimensioned by getNlocal
601		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 404 | Line 604 | contains
604		!! Rotation Matrix for each long range particle in simulation.
605		real( kind = dp), dimension(9, nLocal) :: A
606		!! Unit vectors for dipoles (lab frame)
607	<	real( kind = dp ), dimension(3,nLocal) :: u_l
607	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
608		!! Force array provided by C, dimensioned by getNlocal
609		real ( kind = dp ), dimension(3,nLocal) :: f
610		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 442 | 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 456 | 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 464 | 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(u_l, u_l_Row, plan_atom_row_3d)
683	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
684	<
682	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
683	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
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 508 | 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 525 | 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 535 | 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 552 | 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 561 | 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 585 | 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 626 | Line 828 | contains
828		#ifdef IS_MPI
829		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
830		rgrpsq, d_grp, do_pot, do_stress, &
831	<	u_l, A, f, t, pot_local)
831	>	eFrame, A, f, t, pot_local)
832		#else
833		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
834		rgrpsq, d_grp, do_pot, do_stress, &
835	<	u_l, A, f, t, pot)
835	>	eFrame, A, f, t, pot)
836		#endif
837		else
838		#ifdef IS_MPI
839		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
840		do_pot, &
841	<	u_l, A, f, t, pot_local, vpair, fpair)
841	>	eFrame, A, f, t, pot_local, vpair, fpair)
842		#else
843		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
844		do_pot,  &
845	<	u_l, A, f, t, pot, vpair, fpair)
845	>	eFrame, A, f, t, pot, vpair, fpair)
846		#endif
847
848		vij = vij + vpair
#	Line 648 | 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 669 | 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 684 | 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 704 | 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 740 | 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	<
973	<	if (FF_uses_RF .and. SIM_uses_RF) then
974	<
972	>
973	>	if (electrostaticSummationMethod == REACTION_FIELD) then
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 777 | 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, u_l)
999	>	call accumulate_self_rf(i, mu_i, eFrame)
1000		!! Get the reaction field contribution to the
1001		!! potential and torques:
1002	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1002	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1003		#ifdef IS_MPI
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	<	u_l, A, f, t, pot, vpair, fpair)
1042	>	eFrame, A, f, t, pot, vpair, fpair)
1043
1044		real( kind = dp ) :: pot, vpair, sw
1045		real( kind = dp ), dimension(3) :: fpair
1046		real( kind = dp ), dimension(nLocal)   :: mfact
1047	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1047	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1048		real( kind = dp ), dimension(9,nLocal) :: A
1049		real( kind = dp ), dimension(3,nLocal) :: f
1050		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 853 | Line 1056 | contains
1056		real ( kind = dp ), intent(inout) :: d(3)
1057		integer :: me_i, me_j
1058
1059	+	integer :: iHash
1060	+
1061		r = sqrt(rijsq)
1062		vpair = 0.0d0
1063		fpair(1:3) = 0.0d0
#	Line 864 | Line 1069 | contains
1069		me_i = atid(i)
1070		me_j = atid(j)
1071		#endif
867	–
868	–	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
869	–
870	–	if ( PropertyMap(me_i)%is_LennardJones .and. &
871	–	PropertyMap(me_j)%is_LennardJones ) then
872	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
873	–	endif
874	–
875	–	endif
876	–
877	–	if (FF_uses_charges .and. SIM_uses_charges) then
878	–
879	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
880	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
881	–	pot, f, do_pot)
882	–	endif
883	–
884	–	endif
885	–
886	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
887	–
888	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
889	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
890	–	pot, u_l, f, t, do_pot)
891	–	if (FF_uses_RF .and. SIM_uses_RF) then
892	–	call accumulate_rf(i, j, r, u_l, sw)
893	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
894	–	endif
895	–	endif
1072
1073	+	iHash = InteractionHash(me_i, me_j)
1074	+
1075	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1076	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1077		endif
1078
1079	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1079	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1080	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1081	>	pot, eFrame, f, t, do_pot)
1082
1083	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1084	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1085	<	pot, A, f, t, do_pot)
1083	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1084	>
1085	>	! CHECK ME (RF needs to know about all electrostatic types)
1086	>	call accumulate_rf(i, j, r, eFrame, sw)
1087	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1088		endif
1089	<
1089	>
1090		endif
1091
1092	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1093	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1094	+	pot, A, f, t, do_pot)
1095	+	endif
1096
1097	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1098	<
1099	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
912	<	PropertyMap(me_j)%is_GayBerne) then
913	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
914	<	pot, u_l, f, t, do_pot)
915	<	endif
916	<
1097	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1098	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1099	>	pot, A, f, t, do_pot)
1100		endif
1101	+
1102	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1103	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1104	+	pot, A, f, t, do_pot)
1105	+	endif
1106
1107	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1108	<
1109	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
922	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
923	<	do_pot)
924	<	endif
925	<
1107	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1108	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1109	>	!           pot, A, f, t, do_pot)
1110		endif
1111
1112	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1113	<
1114	<	if ( PropertyMap(me_i)%is_Shape .and. &
931	<	PropertyMap(me_j)%is_Shape ) then
932	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
933	<	pot, u_l, f, t, do_pot)
934	<	endif
935	<
1112	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1113	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1114	>	do_pot)
1115		endif
1116	+
1117	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1118	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1119	+	pot, A, f, t, do_pot)
1120	+	endif
1121	+
1122	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1123	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1124	+	pot, A, f, t, do_pot)
1125	+	endif
1126
1127		end subroutine do_pair
1128
1129		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1130	<	do_pot, do_stress, u_l, A, f, t, pot)
1130	>	do_pot, do_stress, eFrame, A, f, t, pot)
1131
1132	<	real( kind = dp ) :: pot, sw
1133	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1134	<	real (kind=dp), dimension(9,nLocal) :: A
1135	<	real (kind=dp), dimension(3,nLocal) :: f
1136	<	real (kind=dp), dimension(3,nLocal) :: t
948	<
949	<	logical, intent(inout) :: do_pot, do_stress
950	<	integer, intent(in) :: i, j
951	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
952	<	real ( kind = dp )                :: r, rc
953	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
954	<
955	<	logical :: is_EAM_i, is_EAM_j
956	<
957	<	integer :: me_i, me_j
958	<
1132	>	real( kind = dp ) :: pot, sw
1133	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1134	>	real (kind=dp), dimension(9,nLocal) :: A
1135	>	real (kind=dp), dimension(3,nLocal) :: f
1136	>	real (kind=dp), dimension(3,nLocal) :: t
1137
1138	+	logical, intent(inout) :: do_pot, do_stress
1139	+	integer, intent(in) :: i, j
1140	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1141	+	real ( kind = dp )                :: r, rc
1142	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1143	+
1144	+	integer :: me_i, me_j, iHash
1145	+
1146		r = sqrt(rijsq)
961	–	if (SIM_uses_molecular_cutoffs) then
962	–	rc = sqrt(rcijsq)
963	–	else
964	–	rc = r
965	–	endif
966	–
1147
1148		#ifdef IS_MPI
1149	<	me_i = atid_row(i)
1150	<	me_j = atid_col(j)
1149	>	me_i = atid_row(i)
1150	>	me_j = atid_col(j)
1151		#else
1152	<	me_i = atid(i)
1153	<	me_j = atid(j)
1152	>	me_i = atid(i)
1153	>	me_j = atid(j)
1154		#endif
1155	<
1156	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1157	<
1158	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1159	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1160	<
1161	<	endif
1162	<
1163	<	end subroutine do_prepair
1164	<
1165	<
1166	<	subroutine do_preforce(nlocal,pot)
1167	<	integer :: nlocal
1168	<	real( kind = dp ) :: pot
1169	<
1170	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1171	<	call calc_EAM_preforce_Frho(nlocal,pot)
1172	<	endif
1173	<
1174	<
1175	<	end subroutine do_preforce
1176	<
1177	<
1178	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1179	<
1180	<	real (kind = dp), dimension(3) :: q_i
1181	<	real (kind = dp), dimension(3) :: q_j
1182	<	real ( kind = dp ), intent(out) :: r_sq
1183	<	real( kind = dp ) :: d(3), scaled(3)
1184	<	integer i
1185	<
1186	<	d(1:3) = q_j(1:3) - q_i(1:3)
1187	<
1188	<	! Wrap back into periodic box if necessary
1189	<	if ( SIM_uses_PBC ) then
1190	<
1191	<	if( .not.boxIsOrthorhombic ) then
1192	<	! calc the scaled coordinates.
1193	<
1194	<	scaled = matmul(HmatInv, d)
1195	<
1196	<	! wrap the scaled coordinates
1197	<
1198	<	scaled = scaled  - anint(scaled)
1199	<
1200	<
1201	<	! calc the wrapped real coordinates from the wrapped scaled
1202	<	! coordinates
1203	<
1204	<	d = matmul(Hmat,scaled)
1205	<
1206	<	else
1207	<	! calc the scaled coordinates.
1208	<
1209	<	do i = 1, 3
1210	<	scaled(i) = d(i) * HmatInv(i,i)
1211	<
1212	<	! wrap the scaled coordinates
1213	<
1214	<	scaled(i) = scaled(i) - anint(scaled(i))
1215	<
1216	<	! calc the wrapped real coordinates from the wrapped scaled
1217	<	! coordinates
1218	<
1219	<	d(i) = scaled(i)*Hmat(i,i)
1220	<	enddo
1221	<	endif
1222	<
1223	<	endif
1224	<
1225	<	r_sq = dot_product(d,d)
1226	<
1227	<	end subroutine get_interatomic_vector
1228	<
1229	<	subroutine zero_work_arrays()
1050	<
1155	>
1156	>	iHash = InteractionHash(me_i, me_j)
1157	>
1158	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1159	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1160	>	endif
1161	>
1162	>	end subroutine do_prepair
1163	>
1164	>
1165	>	subroutine do_preforce(nlocal,pot)
1166	>	integer :: nlocal
1167	>	real( kind = dp ) :: pot
1168	>
1169	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1170	>	call calc_EAM_preforce_Frho(nlocal,pot)
1171	>	endif
1172	>
1173	>
1174	>	end subroutine do_preforce
1175	>
1176	>
1177	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1178	>
1179	>	real (kind = dp), dimension(3) :: q_i
1180	>	real (kind = dp), dimension(3) :: q_j
1181	>	real ( kind = dp ), intent(out) :: r_sq
1182	>	real( kind = dp ) :: d(3), scaled(3)
1183	>	integer i
1184	>
1185	>	d(1:3) = q_j(1:3) - q_i(1:3)
1186	>
1187	>	! Wrap back into periodic box if necessary
1188	>	if ( SIM_uses_PBC ) then
1189	>
1190	>	if( .not.boxIsOrthorhombic ) then
1191	>	! calc the scaled coordinates.
1192	>
1193	>	scaled = matmul(HmatInv, d)
1194	>
1195	>	! wrap the scaled coordinates
1196	>
1197	>	scaled = scaled  - anint(scaled)
1198	>
1199	>
1200	>	! calc the wrapped real coordinates from the wrapped scaled
1201	>	! coordinates
1202	>
1203	>	d = matmul(Hmat,scaled)
1204	>
1205	>	else
1206	>	! calc the scaled coordinates.
1207	>
1208	>	do i = 1, 3
1209	>	scaled(i) = d(i) * HmatInv(i,i)
1210	>
1211	>	! wrap the scaled coordinates
1212	>
1213	>	scaled(i) = scaled(i) - anint(scaled(i))
1214	>
1215	>	! calc the wrapped real coordinates from the wrapped scaled
1216	>	! coordinates
1217	>
1218	>	d(i) = scaled(i)*Hmat(i,i)
1219	>	enddo
1220	>	endif
1221	>
1222	>	endif
1223	>
1224	>	r_sq = dot_product(d,d)
1225	>
1226	>	end subroutine get_interatomic_vector
1227	>
1228	>	subroutine zero_work_arrays()
1229	>
1230		#ifdef IS_MPI
1052	–
1053	–	q_Row = 0.0_dp
1054	–	q_Col = 0.0_dp
1231
1232	<	q_group_Row = 0.0_dp
1233	<	q_group_Col = 0.0_dp
1234	<
1235	<	u_l_Row = 0.0_dp
1236	<	u_l_Col = 0.0_dp
1237	<
1238	<	A_Row = 0.0_dp
1239	<	A_Col = 0.0_dp
1240	<
1241	<	f_Row = 0.0_dp
1242	<	f_Col = 0.0_dp
1243	<	f_Temp = 0.0_dp
1244	<
1245	<	t_Row = 0.0_dp
1246	<	t_Col = 0.0_dp
1247	<	t_Temp = 0.0_dp
1248	<
1249	<	pot_Row = 0.0_dp
1250	<	pot_Col = 0.0_dp
1251	<	pot_Temp = 0.0_dp
1252	<
1253	<	rf_Row = 0.0_dp
1254	<	rf_Col = 0.0_dp
1255	<	rf_Temp = 0.0_dp
1256	<
1232	>	q_Row = 0.0_dp
1233	>	q_Col = 0.0_dp
1234	>
1235	>	q_group_Row = 0.0_dp
1236	>	q_group_Col = 0.0_dp
1237	>
1238	>	eFrame_Row = 0.0_dp
1239	>	eFrame_Col = 0.0_dp
1240	>
1241	>	A_Row = 0.0_dp
1242	>	A_Col = 0.0_dp
1243	>
1244	>	f_Row = 0.0_dp
1245	>	f_Col = 0.0_dp
1246	>	f_Temp = 0.0_dp
1247	>
1248	>	t_Row = 0.0_dp
1249	>	t_Col = 0.0_dp
1250	>	t_Temp = 0.0_dp
1251	>
1252	>	pot_Row = 0.0_dp
1253	>	pot_Col = 0.0_dp
1254	>	pot_Temp = 0.0_dp
1255	>
1256	>	rf_Row = 0.0_dp
1257	>	rf_Col = 0.0_dp
1258	>	rf_Temp = 0.0_dp
1259	>
1260		#endif
1261	<
1262	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1263	<	call clean_EAM()
1264	<	endif
1265	<
1266	<	rf = 0.0_dp
1267	<	tau_Temp = 0.0_dp
1268	<	virial_Temp = 0.0_dp
1269	<	end subroutine zero_work_arrays
1270	<
1271	<	function skipThisPair(atom1, atom2) result(skip_it)
1272	<	integer, intent(in) :: atom1
1273	<	integer, intent(in), optional :: atom2
1274	<	logical :: skip_it
1275	<	integer :: unique_id_1, unique_id_2
1276	<	integer :: me_i,me_j
1277	<	integer :: i
1278	<
1279	<	skip_it = .false.
1280	<
1281	<	!! there are a number of reasons to skip a pair or a particle
1282	<	!! mostly we do this to exclude atoms who are involved in short
1283	<	!! range interactions (bonds, bends, torsions), but we also need
1284	<	!! to exclude some overcounted interactions that result from
1285	<	!! the parallel decomposition
1286	<
1261	>
1262	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1263	>	call clean_EAM()
1264	>	endif
1265	>
1266	>	rf = 0.0_dp
1267	>	tau_Temp = 0.0_dp
1268	>	virial_Temp = 0.0_dp
1269	>	end subroutine zero_work_arrays
1270	>
1271	>	function skipThisPair(atom1, atom2) result(skip_it)
1272	>	integer, intent(in) :: atom1
1273	>	integer, intent(in), optional :: atom2
1274	>	logical :: skip_it
1275	>	integer :: unique_id_1, unique_id_2
1276	>	integer :: me_i,me_j
1277	>	integer :: i
1278	>
1279	>	skip_it = .false.
1280	>
1281	>	!! there are a number of reasons to skip a pair or a particle
1282	>	!! mostly we do this to exclude atoms who are involved in short
1283	>	!! range interactions (bonds, bends, torsions), but we also need
1284	>	!! to exclude some overcounted interactions that result from
1285	>	!! the parallel decomposition
1286	>
1287		#ifdef IS_MPI
1288	<	!! in MPI, we have to look up the unique IDs for each atom
1289	<	unique_id_1 = AtomRowToGlobal(atom1)
1288	>	!! in MPI, we have to look up the unique IDs for each atom
1289	>	unique_id_1 = AtomRowToGlobal(atom1)
1290		#else
1291	<	!! in the normal loop, the atom numbers are unique
1292	<	unique_id_1 = atom1
1291	>	!! in the normal loop, the atom numbers are unique
1292	>	unique_id_1 = atom1
1293		#endif
1294	<
1295	<	!! We were called with only one atom, so just check the global exclude
1296	<	!! list for this atom
1297	<	if (.not. present(atom2)) then
1298	<	do i = 1, nExcludes_global
1299	<	if (excludesGlobal(i) == unique_id_1) then
1300	<	skip_it = .true.
1301	<	return
1302	<	end if
1303	<	end do
1304	<	return
1305	<	end if
1306	<
1294	>
1295	>	!! We were called with only one atom, so just check the global exclude
1296	>	!! list for this atom
1297	>	if (.not. present(atom2)) then
1298	>	do i = 1, nExcludes_global
1299	>	if (excludesGlobal(i) == unique_id_1) then
1300	>	skip_it = .true.
1301	>	return
1302	>	end if
1303	>	end do
1304	>	return
1305	>	end if
1306	>
1307		#ifdef IS_MPI
1308	<	unique_id_2 = AtomColToGlobal(atom2)
1308	>	unique_id_2 = AtomColToGlobal(atom2)
1309		#else
1310	<	unique_id_2 = atom2
1310	>	unique_id_2 = atom2
1311		#endif
1312	<
1312	>
1313		#ifdef IS_MPI
1314	<	!! this situation should only arise in MPI simulations
1315	<	if (unique_id_1 == unique_id_2) then
1316	<	skip_it = .true.
1317	<	return
1318	<	end if
1319	<
1320	<	!! this prevents us from doing the pair on multiple processors
1321	<	if (unique_id_1 < unique_id_2) then
1322	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1323	<	skip_it = .true.
1324	<	return
1325	<	endif
1326	<	else
1327	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1328	<	skip_it = .true.
1329	<	return
1330	<	endif
1331	<	endif
1314	>	!! this situation should only arise in MPI simulations
1315	>	if (unique_id_1 == unique_id_2) then
1316	>	skip_it = .true.
1317	>	return
1318	>	end if
1319	>
1320	>	!! this prevents us from doing the pair on multiple processors
1321	>	if (unique_id_1 < unique_id_2) then
1322	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1323	>	skip_it = .true.
1324	>	return
1325	>	endif
1326	>	else
1327	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1328	>	skip_it = .true.
1329	>	return
1330	>	endif
1331	>	endif
1332		#endif
1333	<
1334	<	!! the rest of these situations can happen in all simulations:
1335	<	do i = 1, nExcludes_global
1336	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1337	<	(excludesGlobal(i) == unique_id_2)) then
1338	<	skip_it = .true.
1339	<	return
1340	<	endif
1341	<	enddo
1342	<
1343	<	do i = 1, nSkipsForAtom(atom1)
1344	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1345	<	skip_it = .true.
1346	<	return
1347	<	endif
1348	<	end do
1349	<
1350	<	return
1351	<	end function skipThisPair
1352	<
1353	<	function FF_UsesDirectionalAtoms() result(doesit)
1354	<	logical :: doesit
1355	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1356	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1357	<	end function FF_UsesDirectionalAtoms
1358	<
1359	<	function FF_RequiresPrepairCalc() result(doesit)
1360	<	logical :: doesit
1361	<	doesit = FF_uses_EAM
1362	<	end function FF_RequiresPrepairCalc
1363	<
1364	<	function FF_RequiresPostpairCalc() result(doesit)
1365	<	logical :: doesit
1366	<	doesit = FF_uses_RF
1367	<	end function FF_RequiresPostpairCalc
1189	<
1333	>
1334	>	!! the rest of these situations can happen in all simulations:
1335	>	do i = 1, nExcludes_global
1336	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1337	>	(excludesGlobal(i) == unique_id_2)) then
1338	>	skip_it = .true.
1339	>	return
1340	>	endif
1341	>	enddo
1342	>
1343	>	do i = 1, nSkipsForAtom(atom1)
1344	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1345	>	skip_it = .true.
1346	>	return
1347	>	endif
1348	>	end do
1349	>
1350	>	return
1351	>	end function skipThisPair
1352	>
1353	>	function FF_UsesDirectionalAtoms() result(doesit)
1354	>	logical :: doesit
1355	>	doesit = FF_uses_DirectionalAtoms
1356	>	end function FF_UsesDirectionalAtoms
1357	>
1358	>	function FF_RequiresPrepairCalc() result(doesit)
1359	>	logical :: doesit
1360	>	doesit = FF_uses_EAM
1361	>	end function FF_RequiresPrepairCalc
1362	>
1363	>	function FF_RequiresPostpairCalc() result(doesit)
1364	>	logical :: doesit
1365	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1366	>	end function FF_RequiresPostpairCalc
1367	>
1368		#ifdef PROFILE
1369	<	function getforcetime() result(totalforcetime)
1370	<	real(kind=dp) :: totalforcetime
1371	<	totalforcetime = forcetime
1372	<	end function getforcetime
1369	>	function getforcetime() result(totalforcetime)
1370	>	real(kind=dp) :: totalforcetime
1371	>	totalforcetime = forcetime
1372	>	end function getforcetime
1373		#endif
1196	–
1197	–	!! This cleans componets of force arrays belonging only to fortran
1374
1375	<	subroutine add_stress_tensor(dpair, fpair)
1200	<
1201	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1202	<
1203	<	! because the d vector is the rj - ri vector, and
1204	<	! because fx, fy, fz are the force on atom i, we need a
1205	<	! negative sign here:
1206	<
1207	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1208	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1209	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1210	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1211	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1212	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1213	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1214	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1215	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1216	<
1217	<	virial_Temp = virial_Temp + &
1218	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1219	<
1220	<	end subroutine add_stress_tensor
1221	<
1222	<	end module doForces
1375	>	!! This cleans componets of force arrays belonging only to fortran
1376
1377	<	!! Interfaces for C programs to module....
1377	>	subroutine add_stress_tensor(dpair, fpair)
1378
1379	<	subroutine initFortranFF(use_RF_c, thisStat)
1227	<	use doForces, ONLY: init_FF
1228	<	logical, intent(in) :: use_RF_c
1379	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1380
1381	<	integer, intent(out) :: thisStat
1382	<	call init_FF(use_RF_c, thisStat)
1381	>	! because the d vector is the rj - ri vector, and
1382	>	! because fx, fy, fz are the force on atom i, we need a
1383	>	! negative sign here:
1384
1385	<	end subroutine initFortranFF
1385	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1386	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1387	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1388	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1389	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1390	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1391	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1392	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1393	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1394
1395	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1396	<	do_pot_c, do_stress_c, error)
1237	<
1238	<	use definitions, ONLY: dp
1239	<	use simulation
1240	<	use doForces, ONLY: do_force_loop
1241	<	!! Position array provided by C, dimensioned by getNlocal
1242	<	real ( kind = dp ), dimension(3, nLocal) :: q
1243	<	!! molecular center-of-mass position array
1244	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1245	<	!! Rotation Matrix for each long range particle in simulation.
1246	<	real( kind = dp), dimension(9, nLocal) :: A
1247	<	!! Unit vectors for dipoles (lab frame)
1248	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1249	<	!! Force array provided by C, dimensioned by getNlocal
1250	<	real ( kind = dp ), dimension(3,nLocal) :: f
1251	<	!! Torsion array provided by C, dimensioned by getNlocal
1252	<	real( kind = dp ), dimension(3,nLocal) :: t
1395	>	virial_Temp = virial_Temp + &
1396	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1397
1398	<	!! Stress Tensor
1399	<	real( kind = dp), dimension(9) :: tau
1400	<	real ( kind = dp ) :: pot
1257	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1258	<	integer :: error
1259	<
1260	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1261	<	do_pot_c, do_stress_c, error)
1262	<
1263	<	end subroutine doForceloop
1398	>	end subroutine add_stress_tensor
1399	>
1400	>	end module doForces

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