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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1636 by chrisfen, Fri Oct 22 22:54:01 2004 UTC vs.
Revision 2286 by gezelter, Wed Sep 7 22:08:39 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 1.4 2004-10-22 22:53:57 chrisfen Exp $, $Date: 2004-10-22 22:53:57 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $
48	>	!! @version $Id: doForces.F90,v 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $
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
19	<	use charge_charge
59	>	use sticky
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 32 | 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
39	–	logical, save :: haveRlist = .false.
83		logical, save :: haveNeighborList = .false.
84		logical, save :: haveSIMvariables = .false.
42	–	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
91	<	logical, save :: FF_uses_LennardJones
47	<	logical, save :: FF_uses_Electrostatic
48	<	logical, save :: FF_uses_charges
49	<	logical, save :: FF_uses_dipoles
50	<	logical, save :: FF_uses_sticky
91	>	logical, save :: FF_uses_Dipoles
92		logical, save :: FF_uses_GayBerne
93		logical, save :: FF_uses_EAM
53	–	logical, save :: FF_uses_Shapes
54	–	logical, save :: FF_uses_FLARB
94		logical, save :: FF_uses_RF
95
96		logical, save :: SIM_uses_DirectionalAtoms
58	–	logical, save :: SIM_uses_LennardJones
59	–	logical, save :: SIM_uses_Electrostatics
60	–	logical, save :: SIM_uses_Charges
61	–	logical, save :: SIM_uses_Dipoles
62	–	logical, save :: SIM_uses_Sticky
63	–	logical, save :: SIM_uses_GayBerne
97		logical, save :: SIM_uses_EAM
65	–	logical, save :: SIM_uses_Shapes
66	–	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
71	–	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 82 | 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.
89	<	logical :: is_Electrostatic = .false.
90	<	logical :: is_Charge        = .false.
91	<	logical :: is_Dipole        = .false.
92	<	logical :: is_Sticky        = .false.
93	<	logical :: is_GayBerne      = .false.
94	<	logical :: is_EAM           = .false.
95	<	logical :: is_Shape         = .false.
96	<	logical :: is_FLARB         = .false.
97	<	end type Properties
98	<
99	<	type(Properties), dimension(:),allocatable :: PropertyMap
100	<
137	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139	>
140		contains
141
142	<	subroutine setRlistDF( this_rlist )
104	<
105	<	real(kind=dp) :: this_rlist
106	<
107	<	rlist = this_rlist
108	<	rlistsq = rlist * rlist
109	<
110	<	haveRlist = .true.
111	<
112	<	end subroutine setRlistDF
113	<
114	<	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)
139	<	PropertyMap(i)%is_LennardJones = thisProperty
140	<
141	<	call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
142	<	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
146	<
147	<	call getElementProperty(atypes, i, "is_Dipole", thisProperty)
148	<	PropertyMap(i)%is_Dipole = thisProperty
199	>	iHash = 0
200	>	myRcut = 0.0_dp
201
202	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
203	<	PropertyMap(i)%is_Sticky = 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_GayBerne", thisProperty)
211	<	PropertyMap(i)%is_GayBerne = 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_EAM", thisProperty)
223	<	PropertyMap(i)%is_EAM = 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_Shape", thisProperty)
227	<	PropertyMap(i)%is_Shape = 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_FLARB", thisProperty)
231	<	PropertyMap(i)%is_FLARB = 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	>	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	+	logical :: GtypeFound
260	+
261	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
262	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
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	+
276	+	nAtypes = getSize(atypes)
277	+
278	+	do i = 1, nAtypes
279	+	if (SimHasAtype(i)) then
280	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
281	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
282	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
283	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
284	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
285	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
286	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
287	+
288	+	atypeMaxCutoff(i) = 0.0_dp
289	+	if (i_is_LJ) then
290	+	thisRcut = getSigma(i) * 2.5_dp
291	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
292	+	endif
293	+	if (i_is_Elect) then
294	+	thisRcut = defaultRcut
295	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
296	+	endif
297	+	if (i_is_Sticky) then
298	+	thisRcut = getStickyCut(i)
299	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
300	+	endif
301	+	if (i_is_StickyP) then
302	+	thisRcut = getStickyPowerCut(i)
303	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
304	+	endif
305	+	if (i_is_GB) then
306	+	thisRcut = getGayBerneCut(i)
307	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308	+	endif
309	+	if (i_is_EAM) then
310	+	thisRcut = getEAMCut(i)
311	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312	+	endif
313	+	if (i_is_Shape) then
314	+	thisRcut = getShapeCut(i)
315	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316	+	endif
317	+
318	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
319	+	biggestAtypeCutoff = atypeMaxCutoff(i)
320	+	endif
321	+	endif
322	+	enddo
323	+
324	+	nGroupTypes = 0
325	+
326	+	istart = 1
327	+	#ifdef IS_MPI
328	+	iend = nGroupsInRow
329	+	#else
330	+	iend = nGroups
331	+	#endif
332	+
333	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
334	+	if(.not.allocated(groupToGtype)) then
335	+	allocate(groupToGtype(iend))
336	+	allocate(groupMaxCutoff(iend))
337	+	allocate(gtypeMaxCutoff(iend))
338	+	endif
339	+	!! first we do a single loop over the cutoff groups to find the
340	+	!! largest cutoff for any atypes present in this group.  We also
341	+	!! create gtypes at this point.
342	+
343	+	tol = 1.0d-6
344	+
345	+	do i = istart, iend
346	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
347	+	groupMaxCutoff(i) = 0.0_dp
348	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
349	+	atom1 = groupListRow(ia)
350	+	#ifdef IS_MPI
351	+	me_i = atid_row(atom1)
352	+	#else
353	+	me_i = atid(atom1)
354	+	#endif
355	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
356	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
357	+	endif
358	+	enddo
359	+
360	+	if (nGroupTypes.eq.0) then
361	+	nGroupTypes = nGroupTypes + 1
362	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
363	+	groupToGtype(i) = nGroupTypes
364	+	else
365	+	GtypeFound = .false.
366	+	do g = 1, nGroupTypes
367	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
368	+	groupToGtype(i) = g
369	+	GtypeFound = .true.
370	+	endif
371	+	enddo
372	+	if (.not.GtypeFound) then
373	+	nGroupTypes = nGroupTypes + 1
374	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
375	+	groupToGtype(i) = nGroupTypes
376	+	endif
377	+	endif
378	+	enddo
379	+
380	+	!! allocate the gtypeCutoffMap here.
381	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
382	+	!! then we do a double loop over all the group TYPES to find the cutoff
383	+	!! map between groups of two types
384	+
385	+	do i = 1, nGroupTypes
386	+	do j = 1, nGroupTypes
387	+
388	+	select case(cutoffPolicy)
389	+	case(TRADITIONAL_CUTOFF_POLICY)
390	+	thisRcut = maxval(gtypeMaxCutoff)
391	+	case(MIX_CUTOFF_POLICY)
392	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
393	+	case(MAX_CUTOFF_POLICY)
394	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
395	+	case default
396	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
397	+	return
398	+	end select
399	+	gtypeCutoffMap(i,j)%rcut = thisRcut
400	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
401	+	skin = defaultRlist - defaultRcut
402	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
403	+
404	+	enddo
405	+	enddo
406	+
407	+	haveGtypeCutoffMap = .true.
408	+
409	+	end subroutine createGtypeCutoffMap
410	+
411	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
412	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
413	+	integer, intent(in) :: cutPolicy
414	+
415	+	defaultRcut = defRcut
416	+	defaultRsw = defRsw
417	+	defaultRlist = defRlist
418	+	cutoffPolicy = cutPolicy
419	+	end subroutine setDefaultCutoffs
420	+
421	+	subroutine setCutoffPolicy(cutPolicy)
422	+
423	+	integer, intent(in) :: cutPolicy
424	+	cutoffPolicy = cutPolicy
425	+	call createGtypeCutoffMap()
426	+
427	+	end subroutine setCutoffPolicy
428	+
429	+
430		subroutine setSimVariables()
431		SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
172	–	SIM_uses_LennardJones = SimUsesLennardJones()
173	–	SIM_uses_Electrostatics = SimUsesElectrostatics()
174	–	SIM_uses_Charges = SimUsesCharges()
175	–	SIM_uses_Dipoles = SimUsesDipoles()
176	–	SIM_uses_Sticky = SimUsesSticky()
177	–	SIM_uses_GayBerne = SimUsesGayBerne()
432		SIM_uses_EAM = SimUsesEAM()
179	–	SIM_uses_Shapes = SimUsesShapes()
180	–	SIM_uses_FLARB = SimUsesFLARB()
433		SIM_uses_RF = SimUsesRF()
434		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
435		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
#	Line 194 | Line 446 | contains
446		integer :: myStatus
447
448		error = 0
197	–
198	–	if (.not. havePropertyMap) then
449
450	<	myStatus = 0
450	>	if (.not. haveInteractionHash) then
451	>	myStatus = 0
452	>	call createInteractionHash(myStatus)
453	>	if (myStatus .ne. 0) then
454	>	write(default_error, *) 'createInteractionHash failed in doForces!'
455	>	error = -1
456	>	return
457	>	endif
458	>	endif
459
460	<	call createPropertyMap(myStatus)
461	<
460	>	if (.not. haveGtypeCutoffMap) then
461	>	myStatus = 0
462	>	call createGtypeCutoffMap(myStatus)
463		if (myStatus .ne. 0) then
464	<	write(default_error, *) 'createPropertyMap failed in doForces!'
464	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
465		error = -1
466		return
467		endif
#	Line 212 | Line 471 | contains
471		call setSimVariables()
472		endif
473
474	<	if (.not. haveRlist) then
475	<	write(default_error, *) 'rList has not been set in doForces!'
476	<	error = -1
477	<	return
478	<	endif
474	>	!  if (.not. haveRlist) then
475	>	!     write(default_error, *) 'rList has not been set in doForces!'
476	>	!     error = -1
477	>	!     return
478	>	!  endif
479
480		if (.not. haveNeighborList) then
481		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 239 | Line 498 | contains
498		#endif
499		return
500		end subroutine doReadyCheck
242	–
501
244	–	subroutine init_FF(use_RF_c, thisStat)
502
503	<	logical, intent(in) :: use_RF_c
503	>	subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
504
505	+	logical, intent(in) :: use_RF
506	+	logical, intent(in) :: use_UW
507	+	logical, intent(in) :: use_DW
508		integer, intent(out) :: thisStat
509		integer :: my_status, nMatches
510	+	integer :: corrMethod
511		integer, pointer :: MatchList(:) => null()
512		real(kind=dp) :: rcut, rrf, rt, dielect
513
#	Line 254 | Line 515 | contains
515		thisStat = 0
516
517		!! Fortran's version of a cast:
518	<	FF_uses_RF = use_RF_c
518	>	FF_uses_RF = use_RF
519	>
520	>	!! set the electrostatic correction method
521	>	if (use_UW) then
522	>	corrMethod = 1
523	>	elseif (use_DW) then
524	>	corrMethod = 2
525	>	else
526	>	corrMethod = 0
527	>	endif
528
529		!! init_FF is called *after* all of the atom types have been
530		!! defined in atype_module using the new_atype subroutine.
531		!!
532		!! this will scan through the known atypes and figure out what
533		!! interactions are used by the force field.
534	<
534	>
535		FF_uses_DirectionalAtoms = .false.
266	–	FF_uses_LennardJones = .false.
267	–	FF_uses_Electrostatic = .false.
268	–	FF_uses_Charges = .false.
536		FF_uses_Dipoles = .false.
270	–	FF_uses_Sticky = .false.
537		FF_uses_GayBerne = .false.
538		FF_uses_EAM = .false.
539	<	FF_uses_Shapes = .false.
274	<	FF_uses_FLARB = .false.
275	<
539	>
540		call getMatchingElementList(atypes, "is_Directional", .true., &
541		nMatches, MatchList)
542		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
543
280	–	call getMatchingElementList(atypes, "is_LennardJones", .true., &
281	–	nMatches, MatchList)
282	–	if (nMatches .gt. 0) FF_uses_LennardJones = .true.
283	–
284	–	call getMatchingElementList(atypes, "is_Electrostatic", .true., &
285	–	nMatches, MatchList)
286	–	if (nMatches .gt. 0) then
287	–	FF_uses_Electrostatic = .true.
288	–	endif
289	–
290	–	call getMatchingElementList(atypes, "is_Charge", .true., &
291	–	nMatches, MatchList)
292	–	if (nMatches .gt. 0) then
293	–	FF_uses_charges = .true.
294	–	FF_uses_electrostatic = .true.
295	–	endif
296	–
544		call getMatchingElementList(atypes, "is_Dipole", .true., &
545		nMatches, MatchList)
546	<	if (nMatches .gt. 0) then
300	<	FF_uses_dipoles = .true.
301	<	FF_uses_electrostatic = .true.
302	<	FF_uses_DirectionalAtoms = .true.
303	<	endif
546	>	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
547
305	–	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
306	–	MatchList)
307	–	if (nMatches .gt. 0) then
308	–	FF_uses_Sticky = .true.
309	–	FF_uses_DirectionalAtoms = .true.
310	–	endif
311	–
548		call getMatchingElementList(atypes, "is_GayBerne", .true., &
549		nMatches, MatchList)
550	<	if (nMatches .gt. 0) then
551	<	FF_uses_GayBerne = .true.
316	<	FF_uses_DirectionalAtoms = .true.
317	<	endif
318	<
550	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
551	>
552		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
553		if (nMatches .gt. 0) FF_uses_EAM = .true.
321	–
322	–	call getMatchingElementList(atypes, "is_Shape", .true., &
323	–	nMatches, MatchList)
324	–	if (nMatches .gt. 0) then
325	–	FF_uses_Shapes = .true.
326	–	FF_uses_DirectionalAtoms = .true.
327	–	endif
554
329	–	call getMatchingElementList(atypes, "is_FLARB", .true., &
330	–	nMatches, MatchList)
331	–	if (nMatches .gt. 0) FF_uses_FLARB = .true.
555
333	–	!! Assume sanity (for the sake of argument)
556		haveSaneForceField = .true.
557	<
557	>
558		!! check to make sure the FF_uses_RF setting makes sense
559	<
560	<	if (FF_uses_dipoles) then
559	>
560	>	if (FF_uses_Dipoles) then
561		if (FF_uses_RF) then
562		dielect = getDielect()
563		call initialize_rf(dielect)
#	Line 347 | Line 569 | contains
569		haveSaneForceField = .false.
570		return
571		endif
350	–	endif
351	–
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	end if
572		endif
573
574		if (FF_uses_EAM) then
575	<	call init_EAM_FF(my_status)
575	>	call init_EAM_FF(my_status)
576		if (my_status /= 0) then
577		write(default_error, *) "init_EAM_FF returned a bad status"
578		thisStat = -1
#	Line 377 | Line 590 | contains
590		endif
591		endif
592
380	–	if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
381	–	endif
382	–
593		if (.not. haveNeighborList) then
594		!! Create neighbor lists
595		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 599 | contains
599		return
600		endif
601		haveNeighborList = .true.
602	<	endif
603	<
602	>	endif
603	>
604		end subroutine init_FF
395	–
605
606	+
607		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
608		!------------------------------------------------------------->
609	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
609	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
610		do_pot_c, do_stress_c, error)
611		!! Position array provided by C, dimensioned by getNlocal
612		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 615 | contains
615		!! Rotation Matrix for each long range particle in simulation.
616		real( kind = dp), dimension(9, nLocal) :: A
617		!! Unit vectors for dipoles (lab frame)
618	<	real( kind = dp ), dimension(3,nLocal) :: u_l
618	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
619		!! Force array provided by C, dimensioned by getNlocal
620		real ( kind = dp ), dimension(3,nLocal) :: f
621		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 443 | Line 653 | contains
653		integer :: localError
654		integer :: propPack_i, propPack_j
655		integer :: loopStart, loopEnd, loop
656	<
656	>	integer :: iHash
657		real(kind=dp) :: listSkin = 1.0
658	<
658	>
659		!! initialize local variables
660	<
660	>
661		#ifdef IS_MPI
662		pot_local = 0.0_dp
663		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 667 | contains
667		#else
668		natoms = nlocal
669		#endif
670	<
670	>
671		call doReadyCheck(localError)
672		if ( localError .ne. 0 ) then
673		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 675 | contains
675		return
676		end if
677		call zero_work_arrays()
678	<
678	>
679		do_pot = do_pot_c
680		do_stress = do_stress_c
681	<
681	>
682		! Gather all information needed by all force loops:
683	<
683	>
684		#ifdef IS_MPI
685	<
685	>
686		call gather(q, q_Row, plan_atom_row_3d)
687		call gather(q, q_Col, plan_atom_col_3d)
688
689		call gather(q_group, q_group_Row, plan_group_row_3d)
690		call gather(q_group, q_group_Col, plan_group_col_3d)
691	<
691	>
692		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
693	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
694	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
695	<
693	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
694	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
695	>
696		call gather(A, A_Row, plan_atom_row_rotation)
697		call gather(A, A_Col, plan_atom_col_rotation)
698		endif
699	<
699	>
700		#endif
701	<
701	>
702		!! Begin force loop timing:
703		#ifdef PROFILE
704		call cpu_time(forceTimeInitial)
705		nloops = nloops + 1
706		#endif
707	<
707	>
708		loopEnd = PAIR_LOOP
709		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
710		loopStart = PREPAIR_LOOP
#	Line 509 | Line 719 | contains
719		if (loop .eq. loopStart) then
720		#ifdef IS_MPI
721		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
722	<	update_nlist)
722	>	update_nlist)
723		#else
724		call checkNeighborList(nGroups, q_group, listSkin, &
725	<	update_nlist)
725	>	update_nlist)
726		#endif
727		endif
728	<
728	>
729		if (update_nlist) then
730		!! save current configuration and construct neighbor list
731		#ifdef IS_MPI
#	Line 526 | Line 736 | contains
736		neighborListSize = size(list)
737		nlist = 0
738		endif
739	<
739	>
740		istart = 1
741		#ifdef IS_MPI
742		iend = nGroupsInRow
#	Line 536 | Line 746 | contains
746		outer: do i = istart, iend
747
748		if (update_nlist) point(i) = nlist + 1
749	<
749	>
750		n_in_i = groupStartRow(i+1) - groupStartRow(i)
751	<
751	>
752		if (update_nlist) then
753		#ifdef IS_MPI
754		jstart = 1
#	Line 553 | Line 763 | contains
763		! make sure group i has neighbors
764		if (jstart .gt. jend) cycle outer
765		endif
766	<
766	>
767		do jnab = jstart, jend
768		if (update_nlist) then
769		j = jnab
#	Line 562 | Line 772 | contains
772		endif
773
774		#ifdef IS_MPI
775	+	me_j = atid_col(j)
776		call get_interatomic_vector(q_group_Row(:,i), &
777		q_group_Col(:,j), d_grp, rgrpsq)
778		#else
779	+	me_j = atid(j)
780		call get_interatomic_vector(q_group(:,i), &
781		q_group(:,j), d_grp, rgrpsq)
782		#endif
783
784	<	if (rgrpsq < rlistsq) then
784	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
785		if (update_nlist) then
786		nlist = nlist + 1
787	<
787	>
788		if (nlist > neighborListSize) then
789		#ifdef IS_MPI
790		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 798 | contains
798		end if
799		neighborListSize = size(list)
800		endif
801	<
801	>
802		list(nlist) = j
803		endif
804	<
804	>
805		if (loop .eq. PAIR_LOOP) then
806		vij = 0.0d0
807		fij(1:3) = 0.0d0
808		endif
809	<
809	>
810		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
811		in_switching_region)
812	<
812	>
813		n_in_j = groupStartCol(j+1) - groupStartCol(j)
814	<
814	>
815		do ia = groupStartRow(i), groupStartRow(i+1)-1
816	<
816	>
817		atom1 = groupListRow(ia)
818	<
818	>
819		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
820	<
820	>
821		atom2 = groupListCol(jb)
822	<
822	>
823		if (skipThisPair(atom1, atom2)) cycle inner
824
825		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 627 | Line 839 | contains
839		#ifdef IS_MPI
840		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
841		rgrpsq, d_grp, do_pot, do_stress, &
842	<	u_l, A, f, t, pot_local)
842	>	eFrame, A, f, t, pot_local)
843		#else
844		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
845		rgrpsq, d_grp, do_pot, do_stress, &
846	<	u_l, A, f, t, pot)
846	>	eFrame, A, f, t, pot)
847		#endif
848		else
849		#ifdef IS_MPI
850		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
851		do_pot, &
852	<	u_l, A, f, t, pot_local, vpair, fpair)
852	>	eFrame, A, f, t, pot_local, vpair, fpair)
853		#else
854		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
855		do_pot,  &
856	<	u_l, A, f, t, pot, vpair, fpair)
856	>	eFrame, A, f, t, pot, vpair, fpair)
857		#endif
858
859		vij = vij + vpair
#	Line 649 | Line 861 | contains
861		endif
862		enddo inner
863		enddo
864	<
864	>
865		if (loop .eq. PAIR_LOOP) then
866		if (in_switching_region) then
867		swderiv = vij*dswdr/rgrp
868		fij(1) = fij(1) + swderiv*d_grp(1)
869		fij(2) = fij(2) + swderiv*d_grp(2)
870		fij(3) = fij(3) + swderiv*d_grp(3)
871	<
871	>
872		do ia=groupStartRow(i), groupStartRow(i+1)-1
873		atom1=groupListRow(ia)
874		mf = mfactRow(atom1)
#	Line 670 | Line 882 | contains
882		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
883		#endif
884		enddo
885	<
885	>
886		do jb=groupStartCol(j), groupStartCol(j+1)-1
887		atom2=groupListCol(jb)
888		mf = mfactCol(atom2)
#	Line 685 | Line 897 | contains
897		#endif
898		enddo
899		endif
900	<
900	>
901		if (do_stress) call add_stress_tensor(d_grp, fij)
902		endif
903		end if
904		enddo
905		enddo outer
906	<
906	>
907		if (update_nlist) then
908		#ifdef IS_MPI
909		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 917 | contains
917		update_nlist = .false.
918		endif
919		endif
920	<
920	>
921		if (loop .eq. PREPAIR_LOOP) then
922		call do_preforce(nlocal, pot)
923		endif
924	<
924	>
925		enddo
926	<
926	>
927		!! Do timing
928		#ifdef PROFILE
929		call cpu_time(forceTimeFinal)
930		forceTime = forceTime + forceTimeFinal - forceTimeInitial
931		#endif
932	<
932	>
933		#ifdef IS_MPI
934		!!distribute forces
935	<
935	>
936		f_temp = 0.0_dp
937		call scatter(f_Row,f_temp,plan_atom_row_3d)
938		do i = 1,nlocal
939		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
940		end do
941	<
941	>
942		f_temp = 0.0_dp
943		call scatter(f_Col,f_temp,plan_atom_col_3d)
944		do i = 1,nlocal
945		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
946		end do
947	<
947	>
948		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
949		t_temp = 0.0_dp
950		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 953 | contains
953		end do
954		t_temp = 0.0_dp
955		call scatter(t_Col,t_temp,plan_atom_col_3d)
956	<
956	>
957		do i = 1,nlocal
958		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
959		end do
960		endif
961	<
961	>
962		if (do_pot) then
963		! scatter/gather pot_row into the members of my column
964		call scatter(pot_Row, pot_Temp, plan_atom_row)
965	<
965	>
966		! scatter/gather pot_local into all other procs
967		! add resultant to get total pot
968		do i = 1, nlocal
969		pot_local = pot_local + pot_Temp(i)
970		enddo
971	<
971	>
972		pot_Temp = 0.0_DP
973	<
973	>
974		call scatter(pot_Col, pot_Temp, plan_atom_col)
975		do i = 1, nlocal
976		pot_local = pot_local + pot_Temp(i)
977		enddo
978	<
978	>
979		endif
980		#endif
981	<
981	>
982		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
983	<
983	>
984		if (FF_uses_RF .and. SIM_uses_RF) then
985	<
985	>
986		#ifdef IS_MPI
987		call scatter(rf_Row,rf,plan_atom_row_3d)
988		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 778 | Line 990 | contains
990		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
991		end do
992		#endif
993	<
993	>
994		do i = 1, nLocal
995	<
995	>
996		rfpot = 0.0_DP
997		#ifdef IS_MPI
998		me_i = atid_row(i)
999		#else
1000		me_i = atid(i)
1001		#endif
1002	+	iHash = InteractionHash(me_i,me_j)
1003
1004	<	if (PropertyMap(me_i)%is_Dipole) then
1005	<
1004	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1005	>
1006		mu_i = getDipoleMoment(me_i)
1007	<
1007	>
1008		!! The reaction field needs to include a self contribution
1009		!! to the field:
1010	<	call accumulate_self_rf(i, mu_i, u_l)
1010	>	call accumulate_self_rf(i, mu_i, eFrame)
1011		!! Get the reaction field contribution to the
1012		!! potential and torques:
1013	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1013	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1014		#ifdef IS_MPI
1015		pot_local = pot_local + rfpot
1016		#else
1017		pot = pot + rfpot
1018	<
1018	>
1019		#endif
1020	<	endif
1020	>	endif
1021		enddo
1022		endif
1023		endif
1024	<
1025	<
1024	>
1025	>
1026		#ifdef IS_MPI
1027	<
1027	>
1028		if (do_pot) then
1029		pot = pot + pot_local
1030		!! we assume the c code will do the allreduce to get the total potential
1031		!! we could do it right here if we needed to...
1032		endif
1033	<
1033	>
1034		if (do_stress) then
1035		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1036		mpi_comm_world,mpi_err)
1037		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1038		mpi_comm_world,mpi_err)
1039		endif
1040	<
1040	>
1041		#else
1042	<
1042	>
1043		if (do_stress) then
1044		tau = tau_Temp
1045		virial = virial_Temp
1046		endif
1047	<
1047	>
1048		#endif
1049	<
1049	>
1050		end subroutine do_force_loop
1051	<
1051	>
1052		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1053	<	u_l, A, f, t, pot, vpair, fpair)
1053	>	eFrame, A, f, t, pot, vpair, fpair)
1054
1055		real( kind = dp ) :: pot, vpair, sw
1056		real( kind = dp ), dimension(3) :: fpair
1057		real( kind = dp ), dimension(nLocal)   :: mfact
1058	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1058	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1059		real( kind = dp ), dimension(9,nLocal) :: A
1060		real( kind = dp ), dimension(3,nLocal) :: f
1061		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 852 | Line 1065 | contains
1065		real ( kind = dp ), intent(inout) :: rijsq
1066		real ( kind = dp )                :: r
1067		real ( kind = dp ), intent(inout) :: d(3)
1068	+	real ( kind = dp ) :: ebalance
1069		integer :: me_i, me_j
1070
1071	+	integer :: iHash
1072	+
1073		r = sqrt(rijsq)
1074		vpair = 0.0d0
1075		fpair(1:3) = 0.0d0
#	Line 865 | Line 1081 | contains
1081		me_i = atid(i)
1082		me_j = atid(j)
1083		#endif
868	–
869	–	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
870	–
871	–	if ( PropertyMap(me_i)%is_LennardJones .and. &
872	–	PropertyMap(me_j)%is_LennardJones ) then
873	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
874	–	endif
875	–
876	–	endif
877	–
878	–	if (FF_uses_charges .and. SIM_uses_charges) then
879	–
880	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
881	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
882	–	pot, f, do_pot)
883	–	endif
884	–
885	–	endif
886	–
887	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
888	–
889	–	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891	–	pot, u_l, f, t, do_pot)
892	–	if (FF_uses_RF .and. SIM_uses_RF) then
893	–	call accumulate_rf(i, j, r, u_l, sw)
894	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
895	–	endif
896	–	endif
1084
1085	+	iHash = InteractionHash(me_i, me_j)
1086	+
1087	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1088	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1089		endif
1090
1091	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1091	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1092	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1093	>	pot, eFrame, f, t, do_pot, corrMethod)
1094
1095	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1096	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097	<	pot, A, f, t, do_pot)
1095	>	if (FF_uses_RF .and. SIM_uses_RF) then
1096	>
1097	>	! CHECK ME (RF needs to know about all electrostatic types)
1098	>	call accumulate_rf(i, j, r, eFrame, sw)
1099	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1100		endif
1101	<
1101	>
1102		endif
1103
1104	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1105	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	+	pot, A, f, t, do_pot)
1107	+	endif
1108
1109	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1110	<
1111	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
913	<	PropertyMap(me_j)%is_GayBerne) then
914	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
915	<	pot, u_l, f, t, do_pot)
916	<	endif
917	<
1109	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1110	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	>	pot, A, f, t, do_pot)
1112		endif
1113	+
1114	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1115	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1116	+	pot, A, f, t, do_pot)
1117	+	endif
1118
1119	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1120	<
1121	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
923	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
924	<	do_pot)
925	<	endif
926	<
1119	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1120	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1121	>	!           pot, A, f, t, do_pot)
1122		endif
1123
1124	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1125	<
1126	<	if ( PropertyMap(me_i)%is_Shape .and. &
932	<	PropertyMap(me_j)%is_Shape ) then
933	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
934	<	pot, u_l, f, t, do_pot)
935	<	endif
936	<
1124	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1125	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1126	>	do_pot)
1127		endif
1128	+
1129	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1130	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1131	+	pot, A, f, t, do_pot)
1132	+	endif
1133	+
1134	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1135	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1136	+	pot, A, f, t, do_pot)
1137	+	endif
1138
1139		end subroutine do_pair
1140
1141		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1142	<	do_pot, do_stress, u_l, A, f, t, pot)
1142	>	do_pot, do_stress, eFrame, A, f, t, pot)
1143
1144	<	real( kind = dp ) :: pot, sw
1145	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1146	<	real (kind=dp), dimension(9,nLocal) :: A
1147	<	real (kind=dp), dimension(3,nLocal) :: f
1148	<	real (kind=dp), dimension(3,nLocal) :: t
949	<
950	<	logical, intent(inout) :: do_pot, do_stress
951	<	integer, intent(in) :: i, j
952	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
953	<	real ( kind = dp )                :: r, rc
954	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
955	<
956	<	logical :: is_EAM_i, is_EAM_j
957	<
958	<	integer :: me_i, me_j
959	<
1144	>	real( kind = dp ) :: pot, sw
1145	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1146	>	real (kind=dp), dimension(9,nLocal) :: A
1147	>	real (kind=dp), dimension(3,nLocal) :: f
1148	>	real (kind=dp), dimension(3,nLocal) :: t
1149
1150	<	r = sqrt(rijsq)
1151	<	if (SIM_uses_molecular_cutoffs) then
1152	<	rc = sqrt(rcijsq)
1153	<	else
1154	<	rc = r
966	<	endif
967	<
1150	>	logical, intent(inout) :: do_pot, do_stress
1151	>	integer, intent(in) :: i, j
1152	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1153	>	real ( kind = dp )                :: r, rc
1154	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1155
1156	+	integer :: me_i, me_j, iHash
1157	+
1158		#ifdef IS_MPI
1159	<	me_i = atid_row(i)
1160	<	me_j = atid_col(j)
1159	>	me_i = atid_row(i)
1160	>	me_j = atid_col(j)
1161		#else
1162	<	me_i = atid(i)
1163	<	me_j = atid(j)
1162	>	me_i = atid(i)
1163	>	me_j = atid(j)
1164		#endif
1165	<
1166	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1167	<
1168	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1169	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1170	<
1171	<	endif
1172	<
1173	<	end subroutine do_prepair
1174	<
1175	<
1176	<	subroutine do_preforce(nlocal,pot)
1177	<	integer :: nlocal
1178	<	real( kind = dp ) :: pot
1179	<
1180	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1181	<	call calc_EAM_preforce_Frho(nlocal,pot)
1182	<	endif
1183	<
1184	<
1185	<	end subroutine do_preforce
1186	<
1187	<
1188	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1189	<
1190	<	real (kind = dp), dimension(3) :: q_i
1191	<	real (kind = dp), dimension(3) :: q_j
1192	<	real ( kind = dp ), intent(out) :: r_sq
1193	<	real( kind = dp ) :: d(3), scaled(3)
1194	<	integer i
1195	<
1196	<	d(1:3) = q_j(1:3) - q_i(1:3)
1197	<
1198	<	! Wrap back into periodic box if necessary
1199	<	if ( SIM_uses_PBC ) then
1200	<
1201	<	if( .not.boxIsOrthorhombic ) then
1202	<	! calc the scaled coordinates.
1203	<
1204	<	scaled = matmul(HmatInv, d)
1205	<
1206	<	! wrap the scaled coordinates
1207	<
1208	<	scaled = scaled  - anint(scaled)
1209	<
1210	<
1211	<	! calc the wrapped real coordinates from the wrapped scaled
1212	<	! coordinates
1213	<
1214	<	d = matmul(Hmat,scaled)
1215	<
1216	<	else
1217	<	! calc the scaled coordinates.
1218	<
1219	<	do i = 1, 3
1220	<	scaled(i) = d(i) * HmatInv(i,i)
1221	<
1222	<	! wrap the scaled coordinates
1223	<
1224	<	scaled(i) = scaled(i) - anint(scaled(i))
1225	<
1226	<	! calc the wrapped real coordinates from the wrapped scaled
1227	<	! coordinates
1228	<
1229	<	d(i) = scaled(i)*Hmat(i,i)
1230	<	enddo
1231	<	endif
1232	<
1233	<	endif
1234	<
1235	<	r_sq = dot_product(d,d)
1236	<
1237	<	end subroutine get_interatomic_vector
1238	<
1239	<	subroutine zero_work_arrays()
1051	<
1165	>
1166	>	iHash = InteractionHash(me_i, me_j)
1167	>
1168	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1169	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1170	>	endif
1171	>
1172	>	end subroutine do_prepair
1173	>
1174	>
1175	>	subroutine do_preforce(nlocal,pot)
1176	>	integer :: nlocal
1177	>	real( kind = dp ) :: pot
1178	>
1179	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1180	>	call calc_EAM_preforce_Frho(nlocal,pot)
1181	>	endif
1182	>
1183	>
1184	>	end subroutine do_preforce
1185	>
1186	>
1187	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1188	>
1189	>	real (kind = dp), dimension(3) :: q_i
1190	>	real (kind = dp), dimension(3) :: q_j
1191	>	real ( kind = dp ), intent(out) :: r_sq
1192	>	real( kind = dp ) :: d(3), scaled(3)
1193	>	integer i
1194	>
1195	>	d(1:3) = q_j(1:3) - q_i(1:3)
1196	>
1197	>	! Wrap back into periodic box if necessary
1198	>	if ( SIM_uses_PBC ) then
1199	>
1200	>	if( .not.boxIsOrthorhombic ) then
1201	>	! calc the scaled coordinates.
1202	>
1203	>	scaled = matmul(HmatInv, d)
1204	>
1205	>	! wrap the scaled coordinates
1206	>
1207	>	scaled = scaled  - anint(scaled)
1208	>
1209	>
1210	>	! calc the wrapped real coordinates from the wrapped scaled
1211	>	! coordinates
1212	>
1213	>	d = matmul(Hmat,scaled)
1214	>
1215	>	else
1216	>	! calc the scaled coordinates.
1217	>
1218	>	do i = 1, 3
1219	>	scaled(i) = d(i) * HmatInv(i,i)
1220	>
1221	>	! wrap the scaled coordinates
1222	>
1223	>	scaled(i) = scaled(i) - anint(scaled(i))
1224	>
1225	>	! calc the wrapped real coordinates from the wrapped scaled
1226	>	! coordinates
1227	>
1228	>	d(i) = scaled(i)*Hmat(i,i)
1229	>	enddo
1230	>	endif
1231	>
1232	>	endif
1233	>
1234	>	r_sq = dot_product(d,d)
1235	>
1236	>	end subroutine get_interatomic_vector
1237	>
1238	>	subroutine zero_work_arrays()
1239	>
1240		#ifdef IS_MPI
1053	–
1054	–	q_Row = 0.0_dp
1055	–	q_Col = 0.0_dp
1241
1242	<	q_group_Row = 0.0_dp
1243	<	q_group_Col = 0.0_dp
1244	<
1245	<	u_l_Row = 0.0_dp
1246	<	u_l_Col = 0.0_dp
1247	<
1248	<	A_Row = 0.0_dp
1249	<	A_Col = 0.0_dp
1250	<
1251	<	f_Row = 0.0_dp
1252	<	f_Col = 0.0_dp
1253	<	f_Temp = 0.0_dp
1254	<
1255	<	t_Row = 0.0_dp
1256	<	t_Col = 0.0_dp
1257	<	t_Temp = 0.0_dp
1258	<
1259	<	pot_Row = 0.0_dp
1260	<	pot_Col = 0.0_dp
1261	<	pot_Temp = 0.0_dp
1262	<
1263	<	rf_Row = 0.0_dp
1264	<	rf_Col = 0.0_dp
1265	<	rf_Temp = 0.0_dp
1266	<
1242	>	q_Row = 0.0_dp
1243	>	q_Col = 0.0_dp
1244	>
1245	>	q_group_Row = 0.0_dp
1246	>	q_group_Col = 0.0_dp
1247	>
1248	>	eFrame_Row = 0.0_dp
1249	>	eFrame_Col = 0.0_dp
1250	>
1251	>	A_Row = 0.0_dp
1252	>	A_Col = 0.0_dp
1253	>
1254	>	f_Row = 0.0_dp
1255	>	f_Col = 0.0_dp
1256	>	f_Temp = 0.0_dp
1257	>
1258	>	t_Row = 0.0_dp
1259	>	t_Col = 0.0_dp
1260	>	t_Temp = 0.0_dp
1261	>
1262	>	pot_Row = 0.0_dp
1263	>	pot_Col = 0.0_dp
1264	>	pot_Temp = 0.0_dp
1265	>
1266	>	rf_Row = 0.0_dp
1267	>	rf_Col = 0.0_dp
1268	>	rf_Temp = 0.0_dp
1269	>
1270		#endif
1271	<
1272	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1273	<	call clean_EAM()
1274	<	endif
1275	<
1276	<	rf = 0.0_dp
1277	<	tau_Temp = 0.0_dp
1278	<	virial_Temp = 0.0_dp
1279	<	end subroutine zero_work_arrays
1280	<
1281	<	function skipThisPair(atom1, atom2) result(skip_it)
1282	<	integer, intent(in) :: atom1
1283	<	integer, intent(in), optional :: atom2
1284	<	logical :: skip_it
1285	<	integer :: unique_id_1, unique_id_2
1286	<	integer :: me_i,me_j
1287	<	integer :: i
1288	<
1289	<	skip_it = .false.
1290	<
1291	<	!! there are a number of reasons to skip a pair or a particle
1292	<	!! mostly we do this to exclude atoms who are involved in short
1293	<	!! range interactions (bonds, bends, torsions), but we also need
1294	<	!! to exclude some overcounted interactions that result from
1295	<	!! the parallel decomposition
1296	<
1271	>
1272	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1273	>	call clean_EAM()
1274	>	endif
1275	>
1276	>	rf = 0.0_dp
1277	>	tau_Temp = 0.0_dp
1278	>	virial_Temp = 0.0_dp
1279	>	end subroutine zero_work_arrays
1280	>
1281	>	function skipThisPair(atom1, atom2) result(skip_it)
1282	>	integer, intent(in) :: atom1
1283	>	integer, intent(in), optional :: atom2
1284	>	logical :: skip_it
1285	>	integer :: unique_id_1, unique_id_2
1286	>	integer :: me_i,me_j
1287	>	integer :: i
1288	>
1289	>	skip_it = .false.
1290	>
1291	>	!! there are a number of reasons to skip a pair or a particle
1292	>	!! mostly we do this to exclude atoms who are involved in short
1293	>	!! range interactions (bonds, bends, torsions), but we also need
1294	>	!! to exclude some overcounted interactions that result from
1295	>	!! the parallel decomposition
1296	>
1297		#ifdef IS_MPI
1298	<	!! in MPI, we have to look up the unique IDs for each atom
1299	<	unique_id_1 = AtomRowToGlobal(atom1)
1298	>	!! in MPI, we have to look up the unique IDs for each atom
1299	>	unique_id_1 = AtomRowToGlobal(atom1)
1300		#else
1301	<	!! in the normal loop, the atom numbers are unique
1302	<	unique_id_1 = atom1
1301	>	!! in the normal loop, the atom numbers are unique
1302	>	unique_id_1 = atom1
1303		#endif
1304	<
1305	<	!! We were called with only one atom, so just check the global exclude
1306	<	!! list for this atom
1307	<	if (.not. present(atom2)) then
1308	<	do i = 1, nExcludes_global
1309	<	if (excludesGlobal(i) == unique_id_1) then
1310	<	skip_it = .true.
1311	<	return
1312	<	end if
1313	<	end do
1314	<	return
1315	<	end if
1316	<
1304	>
1305	>	!! We were called with only one atom, so just check the global exclude
1306	>	!! list for this atom
1307	>	if (.not. present(atom2)) then
1308	>	do i = 1, nExcludes_global
1309	>	if (excludesGlobal(i) == unique_id_1) then
1310	>	skip_it = .true.
1311	>	return
1312	>	end if
1313	>	end do
1314	>	return
1315	>	end if
1316	>
1317		#ifdef IS_MPI
1318	<	unique_id_2 = AtomColToGlobal(atom2)
1318	>	unique_id_2 = AtomColToGlobal(atom2)
1319		#else
1320	<	unique_id_2 = atom2
1320	>	unique_id_2 = atom2
1321		#endif
1322	<
1322	>
1323		#ifdef IS_MPI
1324	<	!! this situation should only arise in MPI simulations
1325	<	if (unique_id_1 == unique_id_2) then
1326	<	skip_it = .true.
1327	<	return
1328	<	end if
1329	<
1330	<	!! this prevents us from doing the pair on multiple processors
1331	<	if (unique_id_1 < unique_id_2) then
1332	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1333	<	skip_it = .true.
1334	<	return
1335	<	endif
1336	<	else
1337	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1338	<	skip_it = .true.
1339	<	return
1340	<	endif
1341	<	endif
1324	>	!! this situation should only arise in MPI simulations
1325	>	if (unique_id_1 == unique_id_2) then
1326	>	skip_it = .true.
1327	>	return
1328	>	end if
1329	>
1330	>	!! this prevents us from doing the pair on multiple processors
1331	>	if (unique_id_1 < unique_id_2) then
1332	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1333	>	skip_it = .true.
1334	>	return
1335	>	endif
1336	>	else
1337	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1338	>	skip_it = .true.
1339	>	return
1340	>	endif
1341	>	endif
1342		#endif
1343	<
1344	<	!! the rest of these situations can happen in all simulations:
1345	<	do i = 1, nExcludes_global
1346	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1347	<	(excludesGlobal(i) == unique_id_2)) then
1348	<	skip_it = .true.
1349	<	return
1350	<	endif
1351	<	enddo
1352	<
1353	<	do i = 1, nSkipsForAtom(atom1)
1354	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1355	<	skip_it = .true.
1356	<	return
1357	<	endif
1358	<	end do
1359	<
1360	<	return
1361	<	end function skipThisPair
1362	<
1363	<	function FF_UsesDirectionalAtoms() result(doesit)
1364	<	logical :: doesit
1365	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1366	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1367	<	end function FF_UsesDirectionalAtoms
1368	<
1369	<	function FF_RequiresPrepairCalc() result(doesit)
1370	<	logical :: doesit
1371	<	doesit = FF_uses_EAM
1372	<	end function FF_RequiresPrepairCalc
1373	<
1374	<	function FF_RequiresPostpairCalc() result(doesit)
1375	<	logical :: doesit
1376	<	doesit = FF_uses_RF
1377	<	end function FF_RequiresPostpairCalc
1190	<
1343	>
1344	>	!! the rest of these situations can happen in all simulations:
1345	>	do i = 1, nExcludes_global
1346	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1347	>	(excludesGlobal(i) == unique_id_2)) then
1348	>	skip_it = .true.
1349	>	return
1350	>	endif
1351	>	enddo
1352	>
1353	>	do i = 1, nSkipsForAtom(atom1)
1354	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1355	>	skip_it = .true.
1356	>	return
1357	>	endif
1358	>	end do
1359	>
1360	>	return
1361	>	end function skipThisPair
1362	>
1363	>	function FF_UsesDirectionalAtoms() result(doesit)
1364	>	logical :: doesit
1365	>	doesit = FF_uses_DirectionalAtoms
1366	>	end function FF_UsesDirectionalAtoms
1367	>
1368	>	function FF_RequiresPrepairCalc() result(doesit)
1369	>	logical :: doesit
1370	>	doesit = FF_uses_EAM
1371	>	end function FF_RequiresPrepairCalc
1372	>
1373	>	function FF_RequiresPostpairCalc() result(doesit)
1374	>	logical :: doesit
1375	>	doesit = FF_uses_RF
1376	>	end function FF_RequiresPostpairCalc
1377	>
1378		#ifdef PROFILE
1379	<	function getforcetime() result(totalforcetime)
1380	<	real(kind=dp) :: totalforcetime
1381	<	totalforcetime = forcetime
1382	<	end function getforcetime
1379	>	function getforcetime() result(totalforcetime)
1380	>	real(kind=dp) :: totalforcetime
1381	>	totalforcetime = forcetime
1382	>	end function getforcetime
1383		#endif
1197	–
1198	–	!! This cleans componets of force arrays belonging only to fortran
1384
1385	<	subroutine add_stress_tensor(dpair, fpair)
1201	<
1202	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1203	<
1204	<	! because the d vector is the rj - ri vector, and
1205	<	! because fx, fy, fz are the force on atom i, we need a
1206	<	! negative sign here:
1207	<
1208	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1209	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1210	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1211	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1212	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1213	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1214	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1215	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1216	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1217	<
1218	<	virial_Temp = virial_Temp + &
1219	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1220	<
1221	<	end subroutine add_stress_tensor
1222	<
1223	<	end module doForces
1385	>	!! This cleans componets of force arrays belonging only to fortran
1386
1387	<	!! Interfaces for C programs to module....
1387	>	subroutine add_stress_tensor(dpair, fpair)
1388
1389	<	subroutine initFortranFF(use_RF_c, thisStat)
1228	<	use doForces, ONLY: init_FF
1229	<	logical, intent(in) :: use_RF_c
1389	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1390
1391	<	integer, intent(out) :: thisStat
1392	<	call init_FF(use_RF_c, thisStat)
1391	>	! because the d vector is the rj - ri vector, and
1392	>	! because fx, fy, fz are the force on atom i, we need a
1393	>	! negative sign here:
1394
1395	<	end subroutine initFortranFF
1395	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1396	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1397	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1398	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1399	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1400	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1401	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1402	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1403	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1404
1405	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1406	<	do_pot_c, do_stress_c, error)
1238	<
1239	<	use definitions, ONLY: dp
1240	<	use simulation
1241	<	use doForces, ONLY: do_force_loop
1242	<	!! Position array provided by C, dimensioned by getNlocal
1243	<	real ( kind = dp ), dimension(3, nLocal) :: q
1244	<	!! molecular center-of-mass position array
1245	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1246	<	!! Rotation Matrix for each long range particle in simulation.
1247	<	real( kind = dp), dimension(9, nLocal) :: A
1248	<	!! Unit vectors for dipoles (lab frame)
1249	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1250	<	!! Force array provided by C, dimensioned by getNlocal
1251	<	real ( kind = dp ), dimension(3,nLocal) :: f
1252	<	!! Torsion array provided by C, dimensioned by getNlocal
1253	<	real( kind = dp ), dimension(3,nLocal) :: t
1405	>	virial_Temp = virial_Temp + &
1406	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1407
1408	<	!! Stress Tensor
1409	<	real( kind = dp), dimension(9) :: tau
1410	<	real ( kind = dp ) :: pot
1258	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1259	<	integer :: error
1260	<
1261	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1262	<	do_pot_c, do_stress_c, error)
1263	<
1264	<	end subroutine doForceloop
1408	>	end subroutine add_stress_tensor
1409	>
1410	>	end module doForces

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